490	490	897	0:SP3_SP3_SP3	C	C	O[4]	3:3:4:1:	4:1:1:1:	4:4:4:	C[6a]-3:O[4]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	Ga[4]-4:Ga[4]-4:C-4:	C(C[6a]C[6a]N[6a])(O[4]Ga[4]2)(CH3)(H)	C(CC[6a]O[4]H)(H)3	O[4](Ga[4]O[4]CC)2(CC[6a]CH)	C(C[6a]C[6a]N[6a])(O[4]Ga[4]2)(CH3)(H)	C(CC[6a]O[4]H)(H)3	O[4](Ga[4]O[4]CC)2(CC[6a]CH){1|C<4>}	111.7620	0.000	1	111.7620	0.000	1	111.7620	0.000	1	111.7620	0.000	1	110.8476	12.785	27	110.8476	12.785	27
490	490	897	0:SP3_SP3_SP3	C	C	O[4]	3:4:1:1:	4:1:1:1:	2:2:4:	O[4]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	H[4]-2:H[4]-2:C-4:	C(O[4]H[4]2)(CH3)(H)2	C(CO[4]HH)(H)3	O[4](H[4]O[4])2(CCHH)	C(O[4]H[4]2)(CH3)(H)2	C(CO[4]HH)(H)3	O[4](H[4]O[4])2(CCHH)	127.5300	0.000	1	127.5300	0.000	1	127.5300	0.000	1	127.5300	0.000	1	110.8476	12.785	27	110.8476	12.785	27
490	490	897	0:SP3_SP3_SP3	C	C	O[4]	3:4:1:1:	4:3:1:1:	4:4:4:	O[4]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	Ga[4]-4:Ga[4]-4:C-4:	C(O[4]Ga[4]2)(CHHN)(H)2	C(CO[4]HH)(NCH)(H)2	O[4](Ga[4]O[4]CC)2(CCHH)	C(O[4]Ga[4]2)(CHHN)(H)2	C(CO[4]HH)(NCH)(H)2	O[4](Ga[4]O[4]CC)2(CCHH){1|C<4>}	112.0930	0.000	1	112.0930	0.000	1	112.0930	0.000	1	111.9455	0.044	2	110.8476	12.785	27	110.8476	12.785	27
490	490	897	0:SP3_SP3_SP3	C	C	O[4]	3:4:1:1:	4:3:1:1:	4:4:4:	O[4]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	In[4]-4:In[4]-4:C-4:	C(O[4]In[4]2)(CHHN)(H)2	C(CO[4]HH)(NCC)(H)2	O[4](In[4]O[4]CC)2(CCHH)	C(O[4]In[4]2)(CHHN)(H)2	C(CO[4]HH)(NCC)(H)2	O[4](In[4]O[4]CC)2(CCHH){1|C<4>}	111.7980	0.000	1	111.7980	0.000	1	111.7980	0.000	1	111.9455	0.044	2	110.8476	12.785	27	110.8476	12.785	27
490	490	897	0:SP3_SP3_SP3	C	C	O[4]	3:4:1:1:	4:3:1:1:	6:4:4:	O[4]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	Ga[3x4]-6:Ga[4]-4:C-4:	C(O[4]Ga[3x4]Ga[4])(CHHN)(H)2	C(CO[4]HH)(NCC)(H)2	O[4](Ga[3x4]O[4]5)(Ga[4]O[4]OO)(CCHH)	C(O[4]Ga[3x4]Ga[4])(CHHN)(H)2	C(CO[4]HH)(NCC)(H)2	O[4](Ga[3x4]O[4]5)(Ga[4]O[4]OO)(CCHH){2|Ga<4>,5|C<4>}	108.6130	0.296	2	108.6130	0.087	2	108.6130	0.087	2	108.6130	0.087	2	110.8476	12.785	27	110.8476	12.785	27
490	490	897	0:SP3_SP3_SP3	C	C	O[4]	3:4:1:1:	4:4:1:1:	4:4:4:	O[4]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	Ga[4]-4:Ga[4]-4:C-4:	C(O[4]Ga[4]2)(CCHH)(H)2	C(CN[6]HH)(CO[4]HH)(H)2	O[4](Ga[4]O[4]CC)2(CCHH)	C(O[4]Ga[4]2)(CCHH)(H)2	C(CN[6]HH)(CO[4]HH)(H)2	O[4](Ga[4]O[4]CC)2(CCHH){1|C<4>}	110.1810	0.000	1	110.1810	0.000	1	110.1810	0.000	1	110.1810	0.000	1	110.8476	12.785	27	110.8476	12.785	27
490	490	897	0:SP3_SP3_SP3	C	C	O[4]	3:4:1:1:	4:4:1:1:	6:6:4:	O[4]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	In[4]-6:In[4]-6:C-4:	C(O[4]In[4]2)(CCHH)(H)2	C(CO[4]HH)(CHHN)(H)2	O[4](In[4]O[4]Cl3O)2(CCHH)	C(O[4]In[4]2)(CCHH)(H)2	C(CO[4]HH)(CHHN)(H)2	O[4](In[4]O[4]Cl3O)2(CCHH){1|C<4>}	111.9530	0.000	1	111.9530	0.000	1	111.9530	0.000	1	111.9530	0.000	1	110.8476	12.785	27	110.8476	12.785	27
490	490	897	0:SP3_SP3_SP3	C	C	O[4]	3:4:3:1:	4:1:1:1:	4:4:4:	O[4]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	Ga[4]-4:Ga[4]-4:C-4:	C(O[4]Ga[4]2)(CH3)(COO)(H)	C(CO[4]CH)(H)3	O[4](Ga[4]O[4]CC)2(CCCH)	C(O[4]Ga[4]2)(CH3)(COO)(H)	C(CO[4]CH)(H)3	O[4](Ga[4]O[4]CC)2(CCCH){1|C<4>}	111.4095	0.583	2	111.4095	0.340	2	111.4095	0.340	2	111.6988	0.237	4	110.8476	12.785	27	110.8476	12.785	27
490	490	897	0:SP3_SP3_SP3	C	C	O[4]	3:4:3:1:	4:1:1:1:	4:4:4:	O[4]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	In[4]-4:In[4]-4:C-4:	C(O[4]In[4]2)(CH3)(COO)(H)	C(CO[4]CH)(H)3	O[4](In[4]O[4]CC)2(CCCH)	C(O[4]In[4]2)(CH3)(COO)(H)	C(CO[4]CH)(H)3	O[4](In[4]O[4]CC)2(CCCH){1|C<4>}	111.9880	0.191	2	111.9880	0.036	2	111.9880	0.036	2	111.6988	0.237	4	110.8476	12.785	27	110.8476	12.785	27
490	490	897	0:SP3_SP3_SP3	C	C	O[4]	3:4:4:1:	4:1:1:1:	4:4:4:	O[4]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	In[4]-4:In[4]-4:C-4:	C(O[4]In[4]2)(CH3)2(H)	C(CO[4]CH)(H)3	O[4](In[4]O[4]CC)2(CCCH)	C(O[4]In[4]2)(CH3)2(H)	C(CO[4]CH)(H)3	O[4](In[4]O[4]CC)2(CCCH){1|C<4>}	110.1020	0.834	4	110.1020	0.695	4	110.1020	0.695	4	110.1020	0.695	4	110.8476	12.785	27	110.8476	12.785	27
490	490	897	0:SP3_SP3_SP3	C	C	O[4]	3:4:4:1:	4:1:1:1:	6:6:4:	O[4]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	In[4,3x5]-6:In[4,3x5]-6:C-4:	C(O[4]In[4,3x5]2)(CH3)2(H)	C(CO[4]CH)(H)3	O[4](In[4,3x5]S[5,5]2O[4]O[5]2)2(CCCH)	C(O[4]In[4,3x5]2)(CH3)2(H)	C(CO[4]CH)(H)3	O[4](In[4,3x5]S[5,5]2O[4]O[5]2)2(CCCH){5|C<4>,8|C<3>}	109.4435	0.541	8	109.4435	0.293	8	109.4435	0.293	8	109.4435	0.293	8	110.8476	12.785	27	110.8476	12.785	27
490	490	897	0:SP3_SP3_SP3	C	C	O[4]	3:4:4:4:	4:1:1:1:	4:4:4:	O[4]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	In[4]-4:In[4]-4:C-4:	C(O[4]In[4]2)(CHHO)(CH3)2	C(CO[4]CC)(H)3	O[4](In[4]O[4]CC)2(CC3)	C(O[4]In[4]2)(CHHO)(CH3)2	C(CO[4]CC)(H)3	O[4](In[4]O[4]CC)2(CC3){1|C<4>}	110.0465	0.913	2	110.0465	0.833	2	110.0465	0.833	2	110.0465	0.833	2	110.8476	12.785	27	110.8476	12.785	27
490	490	897	0:SP3_SP3_SP3	C	C	O[4]	3:4:4:4:	4:2:1:1:	4:4:4:	O[4]-3:C-4:C-4:C-4:	C-4:O-2:H-1:H-1:	In[4]-4:In[4]-4:C-4:	C(O[4]In[4]2)(CHHO)(CH3)2	C(CO[4]CC)(OC)(H)2	O[4](In[4]O[4]CC)2(CC3)	C(O[4]In[4]2)(CHHO)(CH3)2	C(CO[4]CC)(OC)(H)2	O[4](In[4]O[4]CC)2(CC3){1|C<4>}	107.4980	0.000	1	107.4980	0.000	1	107.4980	0.000	1	107.4980	0.000	1	110.8476	12.785	27	110.8476	12.785	27
490	490	899	0:SP3_SP-NON_SP3	C	C	C	2:4:4:1:	4:1:1:1:	4:	N-2:C-4:C-4:C-1:	C-4:H-1:H-1:H-1:	C-4:	C(NNb[3x3])(CH3)2(C)	C(CCCN)(H)3	C(CCCN)	C(NNb[3x3])(CH3)2(C)	C(CCCN)(H)3	C(CCCN)	110.5715	0.210	2	110.5715	0.044	2	110.5715	0.044	2	110.5715	0.044	2	109.8606	16.055	23	109.8606	16.055	23
490	490	899	0:SP3_SP-NON_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:	C[6a]-3:C-4:C-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CH3)(C)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)	C(C[6a]C[6a]2)(CH3)(C)(H)	C(CC[6a]CH)(H)3	C(CC[6a]CH)	111.1955	2.146	2	111.1955	4.606	2	111.1955	4.606	2	111.8607	3.630	3	109.8606	16.055	23	109.8606	16.055	23
490	490	899	0:SP3_SP-NON_SP3	C	C	C	3:4:1:1:	4:1:1:1:	4:	O-3:C-4:C-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(OAl2)(CH3)(C)(H)	C(CCHO)(H)3	C(CCHO)	C(OAl2)(CH3)(C)(H)	C(CCHO)(H)3	C(CCHO)	113.1910	0.000	1	113.1910	0.000	1	113.1910	0.000	1	111.8607	3.630	3	109.8606	16.055	23	109.8606	16.055	23
490	490	899	0:SP3_SP-NON_SP3	C	C	C	3:4:4:1:	4:1:1:1:	4:	C[6]-3:C-4:C-4:C-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[6]C[6]2)(CH3)2(C)	C(CC[6]CC)(H)3	C(CC[6]CC)	C(C[6]C[6]2)(CH3)2(C)	C(CC[6]CC)(H)3	C(CC[6]CC)	109.3805	2.430	2	109.3805	5.906	2	109.3805	5.906	2	109.3805	5.906	2	109.8606	16.055	23	109.8606	16.055	23
490	490	899	0:SP3_SP-NON_SP3	C	C	C	4:1:1:1:	4:2:1:1:	4:	C-4:C-1:H-1:H-1:	C-4:C-2:H-1:H-1:	C-4:	C(CCHH)(C)(H)2	C(CCHH)(CN)(H)2	C(CCHH)	C(CCHH)(C)(H)2	C(CCHH)(CN)(H)2	C(CCHH)	112.7580	0.000	1	112.7580	0.000	1	112.7580	0.000	1	112.7580	0.000	1	109.8606	16.055	23	109.8606	16.055	23
490	490	899	0:SP3_SP-NON_SP3	C	C	C	4:1:1:1:	4:4:1:1:	4:	C-4:C-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(C)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)	C(CCHH)(C)(H)2	C(CCHH)(CHHN)(H)2	C(CCHH)	96.1790	0.000	1	96.1790	0.000	1	108.7245	78.237	4	108.7245	78.237	4	109.8606	16.055	23	109.8606	16.055	23
490	490	899	0:SP3_SP-NON_SP3	C	C	C	4:1:1:1:	4:4:1:1:	4:	C-4:C-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(C)(H)2	C(CCHH)2(H)2	C(CCHH)	C(CCHH)(C)(H)2	C(CCHH)2(H)2	C(CCHH)	112.9063	3.526	3	112.9063	12.429	3	108.7245	78.237	4	108.7245	78.237	4	109.8606	16.055	23	109.8606	16.055	23
490	490	899	0:SP3_SP-NON_SP3	C	C	C	4:4:1:1:	4:1:1:1:	4:	C[6]-4:C-4:C-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[6]C[6]2Ru)(CH3)(C)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)	C(C[6]C[6]2Ru)(CH3)(C)(H)	C(CC[6]CH)(H)3	C(CC[6]CH)	102.9360	0.000	1	102.9360	0.000	1	102.9360	0.000	1	108.1310	53.976	2	109.8606	16.055	23	109.8606	16.055	23
490	490	899	0:SP3_SP-NON_SP3	C	C	C	4:4:1:1:	4:1:1:1:	4:	P-4:C-4:C-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(PCCW)(CH3)(C)(H)	C(CCHP)(H)3	C(CCHP)	C(PCCW)(CH3)(C)(H)	C(CCHP)(H)3	C(CCHP)	113.3260	0.000	1	113.3260	0.000	1	113.3260	0.000	1	108.1310	53.976	2	109.8606	16.055	23	109.8606	16.055	23
490	490	899	0:SP3_SP-NON_SP3	C	C	C	4:4:2:1:	4:1:1:1:	4:	C-4:C-4:O-2:C-1:	C-4:H-1:H-1:H-1:	C-4:	C(CH3)2(OC)(C)	C(CCCO)(H)3	C(CCCO)	C(CH3)2(OC)(C)	C(CCCO)(H)3	C(CCCO)	110.4700	0.396	2	110.4700	0.157	2	110.4700	0.157	2	110.4700	0.157	2	109.8606	16.055	23	109.8606	16.055	23
490	490	899	0:SP3_SP-NON_SP3	C	C	C	4:4:4:1:	3:4:4:2:	4:	C-4:C-4:C-4:C-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(CH3)2(C)	C(C[6a]C[6a]2)(CC3)2(OFe)	C(CC3)	C(CC[6a]CO)(CH3)2(C)	C(C[6a]C[6a]2)(CC3)2(OFe)	C(CC3)	111.7360	0.000	1	111.7360	0.000	1	111.7360	0.000	1	111.7360	0.000	1	109.8606	16.055	23	109.8606	16.055	23
490	490	899	0:SP3_SP-NON_SP3	C	C	C	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:C-1:	C-4:H-1:H-1:H-1:	C-4:	C(CC[6a]CO)(CH3)2(C)	C(CC3)(H)3	C(CC3)	C(CC[6a]CO)(CH3)2(C)	C(CC3)(H)3	C(CC3)	109.0395	2.617	2	109.0395	6.849	2	109.0395	6.849	2	109.1190	2.114	6	109.8606	16.055	23	109.8606	16.055	23
490	490	899	0:SP3_SP-NON_SP3	C	C	C	4:4:4:1:	4:1:1:1:	4:	Si-4:C-4:C-4:C-1:	C-4:H-1:H-1:H-1:	C-4:	C(SiCCO)(CH3)2(C)	C(CSiCC)(H)3	C(CSiCC)	C(SiCCO)(CH3)2(C)	C(CSiCC)(H)3	C(CSiCC)	109.3960	1.235	2	109.3960	1.524	2	109.1587	1.235	4	109.1190	2.114	6	109.8606	16.055	23	109.8606	16.055	23
490	490	899	0:SP3_SP-NON_SP3	C	C	C	4:4:4:1:	4:1:1:1:	4:	Si-4:C-4:C-4:C-1:	C-4:H-1:H-1:H-1:	C-4:	C(SiGeCC)(CH3)2(C)	C(CSiCC)(H)3	C(CSiCC)	C(SiGeCC)(CH3)2(C)	C(CSiCC)(H)3	C(CSiCC)	108.9215	1.398	2	108.9215	1.954	2	109.1587	1.235	4	109.1190	2.114	6	109.8606	16.055	23	109.8606	16.055	23
490	490	901	0:SP3_SP1_SP3	C	C	N	4:1:1:1:	4:1:1:1:	4:	C-4:H-1:H-1:N-1:	C-4:H-1:H-1:H-1:	C-4:	C(CH3)(H)2(N)	C(CHHN)(H)3	N(CCHH)	C(CH3)(H)2(N)	C(CHHN)(H)3	N(CCHH)	167.9650	0.000	1	167.9650	0.000	1	167.9650	0.000	1	118.9010	349.026	9	112.7972	119.418	32	112.7972	119.418	32
490	490	901	0:SP3_SP1_SP3	C	C	N	4:1:1:1:	4:1:1:1:	4:	C-4:H-1:H-1:N-1:	C-4:H-1:H-1:N-1:	C-4:	C(CHHN)(H)2(N)	C(CHHN)(H)2(N)	N(CCHH)	C(CHHN)(H)2(N)	C(CHHN)(H)2(N)	N(CCHH)	112.7680	3.465	8	112.7680	12.004	8	112.7680	12.004	8	118.9010	349.026	9	112.7972	119.418	32	112.7972	119.418	32
490	490	901	0:SP3_SP1_SP3	C	C	N	4:1:1:1:	4:2:1:1:	4:	C-4:H-1:H-1:N-1:	C-4:N-2:H-1:H-1:	C-4:	C(CHHN)(H)2(N)	C(CHHN)(NC)(H)2	N(CCHH)	C(CHHN)(H)2(N)	C(CHHN)(NC)(H)2	N(CCHH)	111.6645	1.510	2	111.6645	2.279	2	111.6645	2.279	2	111.6645	2.279	2	112.7972	119.418	32	112.7972	119.418	32
490	490	901	0:SP3_SP1_SP3	C	C	N	4:1:1:1:	4:3:1:1:	4:	C-4:H-1:H-1:N-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)(H)2(N)	C(CHHN)(NCC)(H)2	N(CCHH)	C(CHHN)(H)2(N)	C(CHHN)(NCC)(H)2	N(CCHH)	106.7870	0.000	1	106.7870	0.000	1	109.8640	18.936	2	109.8640	18.936	2	112.7972	119.418	32	112.7972	119.418	32
490	490	901	0:SP3_SP1_SP3	C	C	N	4:1:1:1:	4:3:1:1:	4:	C-4:H-1:H-1:N-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)(H)2(N)	C(CHHN)(NCH)(H)2	N(CCHH)	C(CHHN)(H)2(N)	C(CHHN)(NCH)(H)2	N(CCHH)	112.9410	0.000	1	112.9410	0.000	1	109.8640	18.936	2	109.8640	18.936	2	112.7972	119.418	32	112.7972	119.418	32
490	490	901	0:SP3_SP1_SP3	C	C	N	4:1:1:1:	4:4:1:1:	4:	C-4:H-1:H-1:N-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(H)2(N)	C(CHHN)(NH3)(H)2	N(CCHH)	C(CHHN)(H)2(N)	C(CHHN)(NH3)(H)2	N(CCHH)	109.6500	0.000	1	109.6500	0.000	1	109.6500	0.000	1	109.6500	0.000	1	112.7972	119.418	32	112.7972	119.418	32
490	490	901	0:SP3_SP1_SP3	C	C	N	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:H-1:N-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(COO)(H)(N)	C(C[6a]C[6a]2)(CCHN)(H)2	N(CCCH)	C(CC[6a]HH)(COO)(H)(N)	C(C[6a]C[6a]2)(CCHN)(H)2	N(CCCH)	111.3625	0.243	2	111.3625	0.059	2	111.3625	0.059	2	111.3625	0.059	2	112.7972	119.418	32	112.7972	119.418	32
490	490	901	0:SP3_SP1_SP3	C	C	N	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:H-1:N-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCHH)(CH3)(H)(N)	C(CCHN)(H)3	N(CCCH)	C(CCHH)(CH3)(H)(N)	C(CCHN)(H)3	N(CCCH)	106.8720	0.000	1	106.8720	0.000	1	107.8745	14.633	8	107.8745	14.633	8	112.7972	119.418	32	112.7972	119.418	32
490	490	901	0:SP3_SP1_SP3	C	C	N	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:H-1:N-1:	C-4:H-1:H-1:H-1:	C-4:	C(CHHO)(CH3)(H)(N)	C(CCHN)(H)3	N(CCCH)	C(CHHO)(CH3)(H)(N)	C(CCHN)(H)3	N(CCCH)	108.0177	4.109	7	108.0177	16.881	7	107.8745	14.633	8	107.8745	14.633	8	112.7972	119.418	32	112.7972	119.418	32
490	490	901	0:SP3_SP1_SP3	C	C	N	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:H-1:N-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(CH3)(H)(N)	C(CCHN)(OH)(H)2	N(CCCH)	C(CHHO)(CH3)(H)(N)	C(CCHN)(OH)(H)2	N(CCCH)	112.1344	5.910	7	112.1344	34.924	7	112.1344	34.924	7	112.1344	34.924	7	112.7972	119.418	32	112.7972	119.418	32
490	490	901	0:SP3_SP1_SP3	C	C	N	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:H-1:N-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CH3)(H)(N)	C(CCHN)(CH3)(H)2	N(CCCH)	C(CCHH)(CH3)(H)(N)	C(CCHN)(CH3)(H)2	N(CCCH)	116.0320	0.000	1	116.0320	0.000	1	116.0320	0.000	1	116.0320	0.000	1	112.7972	119.418	32	112.7972	119.418	32
490	490	902	0:SP3_SP2_SP3	C	C	C[3]	3:4:1:1:	4:1:1:1:	4:3:4:	C[3]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[3,5]-4:C[3]-3:C-4:	C(C[3]C[3,5]C[3])(CH3)(H)2	C(CC[3]HH)(H)3	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C[6a])(CCHH)	C(C[3]C[3,5]C[3])(CH3)(H)2	C(CC[3]HH)(H)3	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C[6a])(CCHH){2|C<4>,4|C<3>}	112.8475	0.787	2	112.8475	0.619	2	112.8475	0.619	2	112.9738	0.933	6	110.2354	5.408	25	110.2354	5.408	25
490	490	902	0:SP3_SP2_SP3	C	C	C[3]	3:4:1:1:	4:1:1:1:	4:3:4:	C[3]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[3,6]-4:C[3]-3:C-4:	C(C[3]C[3,6]C[3])(CH3)(H)2	C(CC[3]HH)(H)3	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a])(CCHH)	C(C[3]C[3,6]C[3])(CH3)(H)2	C(CC[3]HH)(H)3	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a])(CCHH){3|C<4>,4|C<3>}	114.7270	0.000	1	114.7270	0.000	1	114.7270	0.000	1	112.9738	0.933	6	110.2354	5.408	25	110.2354	5.408	25
490	490	902	0:SP3_SP2_SP3	C	C	C[3]	3:4:1:1:	4:1:1:1:	4:3:4:	C[3]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[3]-4:C[3]-3:C-4:	C(C[3]C[3]2)(CH3)(H)2	C(CC[3]HH)(H)3	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CCHH)	C(C[3]C[3]2)(CH3)(H)2	C(CC[3]HH)(H)3	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CCHH){4|C<3>}	112.8220	0.000	1	112.8220	0.000	1	112.8220	0.000	1	112.9738	0.933	6	110.2354	5.408	25	110.2354	5.408	25
490	490	902	0:SP3_SP2_SP3	C	C	C[3]	3:4:1:1:	4:1:1:1:	4:3:4:	C[3]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	Si[3]-4:C[3]-3:C-4:	C(C[3]Si[3]C[3])(CH3)(H)2	C(CC[3]HH)(H)3	C[3](Si[3]C[6a]C[3]Br)(C[3]Si[3]C)(CCHH)	C(C[3]Si[3]C[3])(CH3)(H)2	C(CC[3]HH)(H)3	C[3](Si[3]C[6a]C[3]Br)(C[3]Si[3]C)(CCHH){2|C<3>}	112.2995	0.084	2	112.2995	0.007	2	112.2995	0.007	2	112.9738	0.933	6	110.2354	5.408	25	110.2354	5.408	25
490	490	902	0:SP3_SP2_SP3	C	C	C[3]	3:4:1:1:	4:4:1:1:	4:3:4:	C[3]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[3]-4:C[3]-3:C-4:	C(C[3]C[3]2)(CCHH)(H)2	C(CC[3]HH)(CCHH)(H)2	C[3](C[3]C[3]HS)(C[3]C[3]H)(CCHH)	C(C[3]C[3]2)(CCHH)(H)2	C(CC[3]HH)(CCHH)(H)2	C[3](C[3]C[3]HS)(C[3]C[3]H)(CCHH)	113.6970	0.000	1	113.6970	0.000	1	113.6970	0.000	1	113.6970	0.000	1	110.2354	5.408	25	110.2354	5.408	25
490	490	902	0:SP3_SP2_SP3	C	C	C[3]	3:4:4:4:	4:1:1:1:	3:3:4:	C[3]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[3]-3:P[3]-3:C-4:	C(C[3]C[3]P[3])(CH3)3	C(CC[3]CC)(H)3	C[3](C[3]P[3]C)(P[3]C[3]P)(CC3)	C(C[3]C[3]P[3])(CH3)3	C(CC[3]CC)(H)3	C[3](C[3]P[3]C)(P[3]C[3]P)(CC3)	109.1385	1.140	12	109.1385	1.299	12	109.1385	1.299	12	109.1385	1.299	12	110.2354	5.408	25	110.2354	5.408	25
490	490	902	0:SP3_SP2_SP3	C	C	C[3]	3:4:4:4:	4:1:1:1:	4:2:4:	C[3]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[3,6]-4:P[3]-2:C-4:	C(C[3]C[3,6]P[3])(CH3)3	C(CC[3]CC)(H)3	C[3](C[3,6]N[6]2P[3])(P[3]C[3,6])(CC3)	C(C[3]C[3,6]P[3])(CH3)3	C(CC[3]CC)(H)3	C[3](C[3,6]N[6]2P[3])(P[3]C[3,6])(CC3){4|C<3>}	109.5093	3.772	3	109.5093	14.228	3	109.5093	14.228	3	109.5093	14.228	3	110.2354	5.408	25	110.2354	5.408	25
490	490	902	0:SP3_SP2_SP3	C	C	C[3]	3:4:4:4:	4:1:1:1:	4:3:4:	C[3]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[3]-4:C[3]-3:C-4:	C(C[3]C[3]2)(CH3)3	C(CC[3]CC)(H)3	C[3](C[3]C[3]HS)(C[3]C[3]H)(CC3)	C(C[3]C[3]2)(CH3)3	C(CC[3]CC)(H)3	C[3](C[3]C[3]HS)(C[3]C[3]H)(CC3)	108.7187	1.114	3	108.7187	1.241	3	108.7187	1.241	3	108.7187	1.241	3	110.2354	5.408	25	110.2354	5.408	25
490	490	907	0:SP3_SP3_SP3	C	C	Ge[4]	4:4:4:4:	4:1:1:1:	2:2:4:1:	Ge[4]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Se[4]-2:Se[4]-2:C-4:Cl-1:	C(Ge[4]Se[4]2Cl)(CCHH)(CH3)2	C(CGe[4]CC)(H)3	Ge[4](Se[4]Ge[4])2(CC3)(Cl)	C(Ge[4]Se[4]2Cl)(CCHH)(CH3)2	C(CGe[4]CC)(H)3	Ge[4](Se[4]Ge[4])2(CC3)(Cl){1|Cl<1>,1|C<4>}	106.7320	0.106	2	106.7320	0.011	2	106.7320	0.011	2	106.7320	0.011	2	109.4741	3.023	12	109.4741	3.023	12
490	490	907	0:SP3_SP3_SP3	C	C	Ge[4]	4:4:4:4:	4:1:1:1:	3:3:2:4:	Ge[4]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C[4]-3:O[4]-2:C-4:	C(Ge[4]C[6a]C[4]O[4])(CH3)3	C(CGe[4]CC)(H)3	Ge[4](C[6a]C[6a]2)(C[4]C[4]P)(O[4]C[4])(CC3)	C(Ge[4]C[6a]C[4]O[4])(CH3)3	C(CGe[4]CC)(H)3	Ge[4](C[6a]C[6a]2)(C[4]C[4]P)(O[4]C[4])(CC3){1|H<1>,2|C<4>,3|C<3>}	108.9557	1.091	3	108.9557	1.191	3	108.9557	1.191	3	108.9557	1.191	3	109.4741	3.023	12	109.4741	3.023	12
490	490	907	0:SP3_SP3_SP3	C	C	Ge[4]	4:4:4:4:	4:1:1:1:	3:3:4:4:	Ge[4]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[4]-3:C[4]-3:C-4:C-4:	C(Ge[4]C[4]2C)(CH3)3	C(CGe[4]CC)(H)3	Ge[4](C[4]Ge[4]P)2(CC3)2	C(Ge[4]C[4]2C)(CH3)3	C(CGe[4]CC)(H)3	Ge[4](C[4]Ge[4]P)2(CC3)2{2|C<4>}	110.3597	1.211	6	110.3597	1.466	6	110.3597	1.466	6	110.3597	1.466	6	109.4741	3.023	12	109.4741	3.023	12
490	490	907	0:SP3_SP3_SP3	C	C	Ge[4]	4:4:4:4:	4:3:1:1:	2:2:4:1:	Ge[4]-4:C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	Se[4]-2:Se[4]-2:C-4:Cl-1:	C(Ge[4]Se[4]2Cl)(CCHH)(CH3)2	C(CGe[4]CC)(CCO)(H)2	Ge[4](Se[4]Ge[4])2(CC3)(Cl)	C(Ge[4]Se[4]2Cl)(CCHH)(CH3)2	C(CGe[4]CC)(CCO)(H)2	Ge[4](Se[4]Ge[4])2(CC3)(Cl){1|Cl<1>,1|C<4>}	111.2000	0.000	1	111.2000	0.000	1	111.2000	0.000	1	111.2000	0.000	1	109.4741	3.023	12	109.4741	3.023	12
490	490	908	0:SP3_SP2_SP3	C	C	Se	3:4:1:1:	4:1:1:1:	4:4:4:	Se-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-4:	C(SeCC)(CH3)(H)2	C(CSeHH)(H)3	Se(CCHH)3	C(SeCC)(CH3)(H)2	C(CSeHH)(H)3	Se(CCHH)3	102.1620	0.000	1	102.1620	0.000	1	102.1620	0.000	1	102.1620	0.000	1	107.0250	17.740	3	107.0250	17.740	3
490	490	908	0:SP3_SP2_SP3	C	C	Se	3:4:1:1:	4:4:1:1:	4:4:4:	Se-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	Ga-4:C-4:C-4:	C(SeGaC)(CCHH)(H)2	C(CSeHH)(CCHH)(H)2	Se(GaCl3)(CCHH)2	C(SeGaC)(CCHH)(H)2	C(CSeHH)(CCHH)(H)2	Se(GaCl3)(CCHH)2	109.3980	0.000	1	109.3980	0.000	1	109.3980	0.000	1	109.3980	0.000	1	107.0250	17.740	3	107.0250	17.740	3
490	490	908	0:SP3_SP2_SP3	C	C	Se	4:3:1:1:	4:3:1:1:	4:4:4:	C-4:Se-3:H-1:H-1:	C-4:Se-3:H-1:H-1:	Ga-4:C-4:C-4:	C(CSeHH)(SeGaC)(H)2	C(CSeHH)(SeGaC)(H)2	Se(GaCl3)(CCHH)2	C(CSeHH)(SeGaC)(H)2	C(CSeHH)(SeGaC)(H)2	Se(GaCl3)(CCHH)2	109.5150	0.000	1	109.5150	0.000	1	109.5150	0.000	1	109.5150	0.000	1	107.0250	17.740	3	107.0250	17.740	3
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	2:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CHHS)(H)2	C(SC[4])(CHHS)(H)2	S(C[5]C[5,6a]C[4,5])(CCHH)	C(SC[5])(CHHS)(H)2	C(SC[4])(CHHS)(H)2	S(C[5]C[5,6a]C[4,5])(CCHH)	115.6250	0.000	1	115.6250	0.000	1	112.6129	2.121	11	111.7568	5.238	50	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	2:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CHHS)(H)2	C(SC[5])(CHHS)(H)2	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CHHS)(H)2	C(SC[5])(CHHS)(H)2	S(C[5]C[5]S[5])(CCHH)	113.0032	1.357	4	113.0032	1.841	4	112.6129	2.121	11	111.7568	5.238	50	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	2:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CHHS)(H)2	C(SC[5])(CHHS)(H)2	S(C[5]N[5]S[5])(CCHH)	C(SC[5])(CHHS)(H)2	C(SC[5])(CHHS)(H)2	S(C[5]N[5]S[5])(CCHH)	111.8380	0.000	1	111.8380	0.000	1	112.6129	2.121	11	111.7568	5.238	50	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	2:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CHHS)(H)2	C(SC[5])(CHHS)(H)2	S(C[5]Se[5]N[5])(CCHH)	C(SC[5])(CHHS)(H)2	C(SC[5])(CHHS)(H)2	S(C[5]Se[5]N[5])(CCHH)	111.8033	0.889	3	111.8033	0.791	3	112.6129	2.121	11	111.7568	5.238	50	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	2:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CHHS)(H)2	C(SC[5a])(CHHS)(H)2	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CHHS)(H)2	C(SC[5a])(CHHS)(H)2	S(C[5]C[5]S[5])(CCHH)	111.9280	0.959	2	111.9280	0.919	2	112.6129	2.121	11	111.7568	5.238	50	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	2:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CHHS)(H)2	C(SC[5])(CHHS)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CHHS)(H)2	C(SC[5])(CHHS)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	112.8125	0.022	2	112.8125	0.000	2	112.2858	1.825	12	111.7568	5.238	50	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	2:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CHHS)(H)2	C(SC[5a])(CHHS)(H)2	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CHHS)(H)2	C(SC[5a])(CHHS)(H)2	S(C[5a]N[5a]2)(CCHH)	111.4770	0.934	5	111.4770	0.872	5	112.2858	1.825	12	111.7568	5.238	50	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	2:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CHHS)(H)2	C(SC[5a])(CHHS)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CHHS)(H)2	C(SC[5a])(CHHS)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	112.8838	1.656	5	112.8838	2.742	5	112.2858	1.825	12	111.7568	5.238	50	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	2:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	S-2:C-4:H-1:H-1:	C[6]-3:C-4:	C(SC[6])(CHHS)(H)2	C(SC[6])(CHHS)(H)2	S(C[6]C[6]2)(CCHH)	C(SC[6])(CHHS)(H)2	C(SC[6])(CHHS)(H)2	S(C[6]C[6]2)(CCHH)	112.5230	1.079	2	112.5230	1.164	2	110.5143	12.686	3	111.7568	5.238	50	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	2:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	S-2:C-4:H-1:H-1:	C[6]-3:C-4:	C(SC[6])(CHHS)(H)2	C(SC[6])(CHHS)(H)2	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(CHHS)(H)2	C(SC[6])(CHHS)(H)2	S(C[6]C[6]N[6])(CCHH)	106.4970	0.000	1	106.4970	0.000	1	110.5143	12.686	3	111.7568	5.238	50	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	2:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHS)(H)2	C(SC[6a])(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C(SC[6a])(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	111.4507	2.287	18	111.4507	5.232	18	111.2553	7.301	24	111.7568	5.238	50	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	2:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHS)(H)2	C(SC[6a])(CHHS)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CHHS)(H)2	C(SC[6a])(CHHS)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	114.2285	2.545	2	114.2285	6.476	2	111.2553	7.301	24	111.7568	5.238	50	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	2:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHS)(H)2	C(SC[6a])(CHHS)(H)2	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C(SC[6a])(CHHS)(H)2	S(C[6a]N[6a]2)(CCHH)	108.8897	3.253	4	108.8897	10.582	4	111.2553	7.301	24	111.7568	5.238	50	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	3:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CC[6a]O)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C(CC[6a]O)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	108.4520	0.000	1	108.4520	0.000	1	108.4520	0.000	1	109.5967	4.912	10	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	3:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHN)(H)2	C(NC[5]Fe)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C(NC[5]Fe)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	112.2745	0.534	2	112.2745	0.285	2	109.8300	8.494	6	109.5967	4.912	10	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	3:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHN)(H)2	C(NC[6a]C)(CHHS)(H)2	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C(NC[6a]C)(CHHS)(H)2	S(C[6a]N[6a]2)(CCHH)	108.0555	4.745	2	108.0555	22.519	2	109.8300	8.494	6	109.5967	4.912	10	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	3:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	N-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHN)(H)2	C(NC[6a]H)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C(NC[6a]H)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	109.1600	0.721	2	109.1600	0.520	2	109.8300	8.494	6	109.5967	4.912	10	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	3:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	P-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHP)(H)2	C(PC[6a]2)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHP)(H)2	C(PC[6a]2)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	109.5117	0.204	3	109.5117	0.042	3	109.5117	0.042	3	109.5967	4.912	10	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	3:4:3:1:	3:4:	S-2:C-4:H-1:H-1:	C-3:C-4:N-3:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHN)(H)2	C(CN[5]O)(CHHS)(NCH)(H)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHN)(H)2	C(CN[5]O)(CHHS)(NCH)(H)	S(C[6a]C[6a]2)(CCHH)	114.8350	0.000	1	114.8350	0.000	1	114.8350	0.000	1	114.8350	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	C[5a]-3:C-4:	C(SC[5a])(CF3)(H)2	C(CHHS)(F)3	S(C[5a]C[5a,6a]C[5a])(CCHH)	C(SC[5a])(CF3)(H)2	C(CHHS)(F)3	S(C[5a]C[5a,6a]C[5a])(CCHH)	114.8690	0.000	1	114.8690	0.000	1	114.8690	0.000	1	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:	C(SC[6a])(CF3)(H)2	C(CHHS)(F)3	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CF3)(H)2	C(CHHS)(F)3	S(C[6a]C[6a]2)(CCHH)	114.7810	0.257	2	114.7810	0.066	2	114.7810	0.066	2	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CH3)(H)2	C(CHHS)(H)3	S(C[5]C[5]2)(CCHH)	C(SC[5])(CH3)(H)2	C(CHHS)(H)3	S(C[5]C[5]2)(CCHH)	108.3300	0.849	5	108.3300	0.721	5	111.3788	10.517	38	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CH3)(H)2	C(CHHS)(H)3	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CH3)(H)2	C(CHHS)(H)3	S(C[5]C[5]S[5])(CCHH)	111.6858	3.268	31	111.6858	10.682	31	111.3788	10.517	38	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CH3)(H)2	C(CHHS)(H)3	S(C[5]N[5]S[5])(CCHH)	C(SC[5])(CH3)(H)2	C(CHHS)(H)3	S(C[5]N[5]S[5])(CCHH)	114.2415	0.142	2	114.2415	0.020	2	111.3788	10.517	38	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CH3)(H)2	C(CHHS)(H)3	S(C[5a]C[5a,6a]C[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C(CHHS)(H)3	S(C[5a]C[5a,6a]C[5a])(CCHH)	113.3094	0.825	5	113.3094	0.680	5	111.4024	7.573	12	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CH3)(H)2	C(CHHS)(H)3	S(C[5a]C[5a]2)(CCHH)	C(SC[5a])(CH3)(H)2	C(CHHS)(H)3	S(C[5a]C[5a]2)(CCHH)	114.7600	0.000	1	114.7600	0.000	1	111.4024	7.573	12	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CH3)(H)2	C(CHHS)(H)3	S(C[5a]C[5a]N[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C(CHHS)(H)3	S(C[5a]C[5a]N[5a])(CCHH)	107.3225	0.776	2	107.3225	0.602	2	111.4024	7.573	12	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CH3)(H)2	C(CHHS)(H)3	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C(CHHS)(H)3	S(C[5a]C[5a]S[5a])(CCHH)	109.1230	1.010	2	109.1230	1.020	2	111.4024	7.573	12	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CH3)(H)2	C(CHHS)(H)3	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C(CHHS)(H)3	S(C[5a]N[5a]S[5a])(CCHH)	111.3155	2.409	2	111.3155	5.804	2	111.4024	7.573	12	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]C[6]2)(CCHH)	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]C[6]2)(CCHH)	110.5174	3.241	5	110.5174	10.501	5	111.7593	7.442	9	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]C[6]N[6])(CCHH)	113.1940	0.077	3	113.1940	0.006	3	111.7593	7.442	9	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]N[6]S[6])(CCHH)	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]N[6]S[6])(CCHH)	113.6650	0.000	1	113.6650	0.000	1	111.7593	7.442	9	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CH3)(H)2	C(CHHS)(H)3	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C(CHHS)(H)3	S(C[6a]C[6a,6a]C[6a])(CCHH)	109.0634	2.895	8	109.0634	8.383	8	110.0469	10.465	22	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CH3)(H)2	C(CHHS)(H)3	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CH3)(H)2	C(CHHS)(H)3	S(C[6a]C[6a]2)(CCHH)	111.3353	3.226	3	111.3353	10.405	3	110.0469	10.465	22	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CH3)(H)2	C(CHHS)(H)3	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C(CHHS)(H)3	S(C[6a]C[6a]N[6a])(CCHH)	111.1460	3.089	2	111.1460	9.540	2	110.0469	10.465	22	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CH3)(H)2	C(CHHS)(H)3	S(C[6a]C[6a]O[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C(CHHS)(H)3	S(C[6a]C[6a]O[6a])(CCHH)	114.7980	0.000	1	114.7980	0.000	1	110.0469	10.465	22	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CH3)(H)2	C(CHHS)(H)3	S(C[6a]C[6a]S[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C(CHHS)(H)3	S(C[6a]C[6a]S[6a])(CCHH)	106.7137	0.705	3	106.7137	0.496	3	110.0469	10.465	22	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:1:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CH3)(H)2	C(CHHS)(H)3	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CH3)(H)2	C(CHHS)(H)3	S(C[6a]N[6a]2)(CCHH)	111.4576	3.491	5	111.4576	12.186	5	110.0469	10.465	22	111.1967	9.936	84	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:2:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(H)2	C(CHHS)(CN)(H)2	S(C[5]C[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C(CHHS)(CN)(H)2	S(C[5]C[5]2)(CCHH)	111.6100	0.000	1	111.6100	0.000	1	113.3155	1.884	31	112.7906	5.478	80	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:2:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(H)2	C(CHHS)(CN)(H)2	S(C[5]C[5]N[5])(CCHH)	C(SC[5])(CCHH)(H)2	C(CHHS)(CN)(H)2	S(C[5]C[5]N[5])(CCHH)	112.8425	1.930	4	112.8425	3.727	4	113.3155	1.884	31	112.7906	5.478	80	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:2:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(H)2	C(CHHS)(CN)(H)2	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C(CHHS)(CN)(H)2	S(C[5]C[5]S[5])(CCHH)	113.4538	1.281	26	113.4538	1.641	26	113.3155	1.884	31	112.7906	5.478	80	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:2:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHH)(H)2	C(CHHS)(CN)(H)2	S(C[5a]C[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C(CHHS)(CN)(H)2	S(C[5a]C[5a]2)(CCHH)	112.5740	0.000	1	112.5740	0.000	1	112.3223	3.315	3	112.7906	5.478	80	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:2:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHH)(H)2	C(CHHS)(CN)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C(CHHS)(CN)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	112.1965	2.556	2	112.1965	6.534	2	112.3223	3.315	3	112.7906	5.478	80	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:2:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CHHS)(CN)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C(CHHS)(CN)(H)2	S(C[6a]C[6a]2)(CCHH)	109.8910	0.000	1	109.8910	0.000	1	109.8910	0.000	1	112.7906	5.478	80	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:2:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:N-2:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHN)(H)2	C(CHHS)(NC)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C(CHHS)(NC)(H)2	S(C[6a]C[6a]2)(CCHH)	108.2020	2.712	2	108.2020	7.357	2	108.2020	7.357	2	112.7906	5.478	80	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:2:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CHHO)(H)2	C(CHHS)(OC)(H)2	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CHHO)(H)2	C(CHHS)(OC)(H)2	S(C[5]C[5]S[5])(CCHH)	113.4147	2.872	18	113.4147	8.247	18	113.1426	9.627	24	112.7906	5.478	80	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:2:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CHHO)(H)2	C(CHHS)(OH)(H)2	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CHHO)(H)2	C(CHHS)(OH)(H)2	S(C[5]C[5]S[5])(CCHH)	112.3265	3.896	6	112.3265	15.182	6	113.1426	9.627	24	112.7906	5.478	80	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:2:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CHHO)(H)2	C(CHHS)(OC)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CHHO)(H)2	C(CHHS)(OC)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	109.2325	4.515	2	109.2325	20.384	2	111.7275	4.373	13	112.7906	5.478	80	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:2:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CHHO)(H)2	C(CHHS)(OC)(H)2	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CHHO)(H)2	C(CHHS)(OC)(H)2	S(C[5a]N[5a]2)(CCHH)	112.2695	1.000	6	112.2695	1.000	6	111.7275	4.373	13	112.7906	5.478	80	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:2:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CHHO)(H)2	C(CHHS)(OC)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CHHO)(H)2	C(CHHS)(OC)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	112.0752	1.752	5	112.0752	3.071	5	111.7275	4.373	13	112.7906	5.478	80	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:2:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHO)(H)2	C(CHHS)(OC)(H)2	S(C[6a]C[6,6a]C[6a])(CCHH)	C(SC[6a])(CHHO)(H)2	C(CHHS)(OC)(H)2	S(C[6a]C[6,6a]C[6a])(CCHH)	112.4400	0.105	2	112.4400	0.011	2	113.2202	1.969	6	112.7906	5.478	80	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:2:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHO)(H)2	C(CHHS)(OC)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHO)(H)2	C(CHHS)(OC)(H)2	S(C[6a]C[6a]2)(CCHH)	112.1590	0.000	1	112.1590	0.000	1	113.2202	1.969	6	112.7906	5.478	80	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:2:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHO)(H)2	C(CHHS)(OC)(H)2	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CHHO)(H)2	C(CHHS)(OC)(H)2	S(C[6a]N[6a]2)(CCHH)	115.6060	0.000	1	115.6060	0.000	1	113.2202	1.969	6	112.7906	5.478	80	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:2:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHO)(H)2	C(CHHS)(OP)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHO)(H)2	C(CHHS)(OP)(H)2	S(C[6a]C[6a]2)(CCHH)	113.3380	1.331	2	113.3380	1.771	2	113.2202	1.969	6	112.7906	5.478	80	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:3:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(H)2	C(CHHS)(CCH)(H)2	S(C[5]N[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C(CHHS)(CCH)(H)2	S(C[5]N[5]S[5])(CCHH)	107.0770	0.000	1	107.0770	0.000	1	111.0650	21.322	3	110.5422	7.163	30	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:3:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(H)2	C(CHHS)(COO)(H)2	S(C[5]Se[5]C[5])(CCHH)	C(SC[5])(CCHH)(H)2	C(CHHS)(COO)(H)2	S(C[5]Se[5]C[5])(CCHH)	113.0590	4.335	2	113.0590	18.788	2	111.0650	21.322	3	110.5422	7.163	30	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:3:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6]-3:C-4:	C(SC[6])(CCHH)(H)2	C(CHHS)(COO)(H)2	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(CCHH)(H)2	C(CHHS)(COO)(H)2	S(C[6]C[6]N[6])(CCHH)	108.1010	0.000	1	108.1010	0.000	1	108.1010	0.000	1	110.5422	7.163	30	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:3:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CHHS)(CCO)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C(CHHS)(CCO)(H)2	S(C[6a]C[6a]2)(CCHH)	108.3730	0.000	1	108.3730	0.000	1	112.5144	3.864	7	110.5422	7.163	30	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:3:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CHHS)(CNO)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C(CHHS)(CNO)(H)2	S(C[6a]C[6a]2)(CCHH)	112.9522	0.562	5	112.9522	0.316	5	112.5144	3.864	7	110.5422	7.163	30	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:3:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CHHS)(COO)(H)2	S(C[6a]C[6a,6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C(CHHS)(COO)(H)2	S(C[6a]C[6a,6a]2)(CCHH)	114.4670	0.000	1	114.4670	0.000	1	112.5144	3.864	7	110.5422	7.163	30	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:3:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CHHN)(H)2	C(CHHS)(NCC)(H)2	S(C[5]N[5]2)(CCHH)	C(SC[5])(CHHN)(H)2	C(CHHS)(NCC)(H)2	S(C[5]N[5]2)(CCHH)	110.5063	4.749	3	110.5063	22.554	3	109.6885	5.389	10	110.5422	7.163	30	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:3:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CHHN)(H)2	C(CHHS)(NCH)(H)2	S(C[5]C[5]2)(CCHH)	C(SC[5])(CHHN)(H)2	C(CHHS)(NCH)(H)2	S(C[5]C[5]2)(CCHH)	109.3380	0.296	7	109.3380	0.088	7	109.6885	5.389	10	110.5422	7.163	30	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:3:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CHHN)(H)2	C(CHHS)(NCC)(H)2	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CHHN)(H)2	C(CHHS)(NCC)(H)2	S(C[5a]N[5a]2)(CCHH)	109.6780	0.000	1	109.6780	0.000	1	109.6780	0.000	1	110.5422	7.163	30	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:3:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHN)(H)2	C(CHHS)(NCC)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C(CHHS)(NCC)(H)2	S(C[6a]C[6a]2)(CCHH)	107.2235	0.067	2	107.2235	0.005	2	110.1008	7.113	8	110.5422	7.163	30	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:3:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHN)(H)2	C(CHHS)(NCC)(H)2	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C(CHHS)(NCC)(H)2	S(C[6a]N[6a]2)(CCHH)	111.6733	1.408	3	111.6733	1.982	3	110.1008	7.113	8	110.5422	7.163	30	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:3:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHN)(H)2	C(CHHS)(NCH)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C(CHHS)(NCH)(H)2	S(C[6a]C[6a]2)(CCHH)	110.9035	4.498	2	110.9035	20.231	2	110.1008	7.113	8	110.5422	7.163	30	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:3:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHN)(H)2	C(CHHS)(NPdC)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C(CHHS)(NPdC)(H)2	S(C[6a]C[6a]2)(CCHH)	109.5320	0.000	1	109.5320	0.000	1	110.1008	7.113	8	110.5422	7.163	30	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:3:4:2:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-3:C-4:C-2:	C[6a]-3:C-4:	C(SC[6a])(CC3)(H)2	C(CC[6a]2H)(CC[6a]O)(CHHS)(CN)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CC3)(H)2	C(CC[6a]2H)(CC[6a]O)(CHHS)(CN)	S(C[6a]C[6a]2)(CCHH)	116.1020	0.000	1	116.1020	0.000	1	116.1020	0.000	1	116.1020	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	B-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CBHH)(H)2	C(BC[6a]2C)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CBHH)(H)2	C(BC[6a]2C)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	107.0450	0.000	1	107.0450	0.000	1	107.0450	0.000	1	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[3]-3:C-4:	C(SC[3])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[3]C[3]2)(CCHH)	C(SC[3])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[3]C[3]2)(CCHH)	112.8435	0.186	2	112.8435	0.035	2	112.8435	0.035	2	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(H)2	C(CCFF)(CHHS)(H)2	S(C[5]N[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C(CCFF)(CHHS)(H)2	S(C[5]N[5]2)(CCHH)	110.9230	5.494	3	110.9230	30.189	3	114.1080	5.075	100	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5]C[5,6]C[5])(CCHH)	C(SC[5])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5]C[5,6]C[5])(CCHH)	113.5860	0.000	1	113.5860	0.000	1	114.1080	5.075	100	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5]C[5,6a]N[5])(CCHH)	C(SC[5])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5]C[5,6a]N[5])(CCHH)	110.2260	3.401	2	110.2260	11.568	2	114.1080	5.075	100	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5]C[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5]C[5]2)(CCHH)	114.5210	0.000	1	114.5210	0.000	1	114.1080	5.075	100	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5]C[5]S[5])(CCHH)	114.2698	2.033	44	114.2698	4.133	44	114.1080	5.075	100	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5]N[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5]N[5]2)(CCHH)	113.7217	3.756	3	113.7217	14.110	3	114.1080	5.075	100	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5]N[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5]N[5]S[5])(CCHH)	116.0560	0.000	1	116.0560	0.000	1	114.1080	5.075	100	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(H)2	C(CHHP)(CHHS)(H)2	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C(CHHP)(CHHS)(H)2	S(C[5]C[5]S[5])(CCHH)	114.2385	0.047	2	114.2385	0.002	2	114.1080	5.075	100	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[5]C[5]S[5])(CCHH)	114.3410	2.049	26	114.3410	4.200	26	114.1080	5.075	100	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[5]N[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[5]N[5]2)(CCHH)	114.3880	0.000	1	114.3880	0.000	1	114.1080	5.075	100	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(H)2	C(CHHS)2(H)2	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C(CHHS)2(H)2	S(C[5]C[5]S[5])(CCHH)	114.2904	1.845	16	114.2904	3.404	16	114.1080	5.075	100	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5a]C[5a,6]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5a]C[5a,6]S[5a])(CCHH)	114.8640	0.000	1	114.8640	0.000	1	114.0428	5.159	57	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5a]C[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5a]C[5a]2)(CCHH)	111.1380	2.981	2	111.1380	8.887	2	114.0428	5.159	57	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	113.8650	1.822	25	113.8650	3.319	25	114.0428	5.159	57	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5a]N[5a,5a]C[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5a]N[5a,5a]C[5a])(CCHH)	108.2610	0.000	1	108.2610	0.000	1	114.0428	5.159	57	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5a]N[5a]2)(CCHH)	114.9714	0.656	7	114.9714	0.430	7	114.0428	5.159	57	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	114.2793	1.324	3	114.2793	1.753	3	114.0428	5.159	57	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHH)(H)2	C(CHHO)(CHHS)(H)2	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C(CHHO)(CHHS)(H)2	S(C[5a]N[5a]2)(CCHH)	115.2520	0.000	1	115.2520	0.000	1	114.0428	5.159	57	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	109.4590	0.000	1	109.4590	0.000	1	114.0428	5.159	57	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[5a]N[5a]2)(CCHH)	114.8080	0.000	1	114.8080	0.000	1	114.0428	5.159	57	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHH)(H)2	C(CHHS)2(H)2	S(C[5a]C[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C(CHHS)2(H)2	S(C[5a]C[5a]2)(CCHH)	116.3553	0.586	6	116.3553	0.343	6	114.0428	5.159	57	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHH)(H)2	C(CHHS)2(H)2	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C(CHHS)2(H)2	S(C[5a]C[5a]S[5a])(CCHH)	116.4975	0.329	2	116.4975	0.108	2	114.0428	5.159	57	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHH)(H)2	C(CHHS)2(H)2	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C(CHHS)2(H)2	S(C[5a]N[5a]2)(CCHH)	112.8756	3.103	7	112.8756	9.626	7	114.0428	5.159	57	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:	C(SC[6])(CCHH)(H)2	C(CCCH)(CHHS)(H)2	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(CCHH)(H)2	C(CCCH)(CHHS)(H)2	S(C[6]C[6]N[6])(CCHH)	112.7145	0.361	2	112.7145	0.131	2	112.5410	3.180	6	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:	C(SC[6])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[6]C[6]2)(CCHH)	C(SC[6])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[6]C[6]2)(CCHH)	111.6560	0.000	1	111.6560	0.000	1	112.5410	3.180	6	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:	C(SC[6])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[6]C[6]S[6])(CCHH)	C(SC[6])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[6]C[6]S[6])(CCHH)	109.5880	0.000	1	109.5880	0.000	1	112.5410	3.180	6	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-3:C-4:	C(SC[6])(CCHH)(H)2	C(CHHS)2(H)2	S(C[6]C[6]2)(CCHH)	C(SC[6])(CCHH)(H)2	C(CHHS)2(H)2	S(C[6]C[6]2)(CCHH)	114.2865	0.337	2	114.2865	0.114	2	112.5410	3.180	6	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[6a]C[6,6a]C[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[6a]C[6,6a]C[6a])(CCHH)	108.4095	0.081	2	108.4095	0.007	2	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[6a]C[6a,6a]C[6a])(CCHH)	107.4960	0.000	1	107.4960	0.000	1	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	107.9751	1.086	16	107.9751	1.179	16	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	112.9557	1.872	3	112.9557	3.506	3	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C(CCHH)(CHHS)(H)2	S(C[6a]N[6a]2)(CCHH)	111.3291	2.544	7	111.3291	6.471	7	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CC[5a]HH)(CHHS)(H)2	S(C[6a]C[5a,6a]N[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C(CC[5a]HH)(CHHS)(H)2	S(C[6a]C[5a,6a]N[6a])(CCHH)	117.6170	0.000	1	117.6170	0.000	1	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CC[6]HN)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C(CC[6]HN)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	112.8395	4.713	2	112.8395	22.211	2	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CHHN)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C(CHHN)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	116.1210	0.000	1	116.1210	0.000	1	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CHHP)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C(CHHP)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	114.9440	0.000	1	114.9440	0.000	1	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[6a]C[6a,6a]C[6a])(CCHH)	111.0640	3.625	7	111.0640	13.139	7	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[6a]C[6a]2)(CCHH)	111.3362	2.429	5	111.3362	5.900	5	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[6a]C[6a]S[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[6a]C[6a]S[6a])(CCHH)	110.1070	0.000	1	110.1070	0.000	1	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[6a]N[6a]2)(CCHH)	114.1740	0.000	1	114.1740	0.000	1	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CHHS)2(H)2	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C(CHHS)2(H)2	S(C[6a]N[6a]2)(CCHH)	110.8155	3.878	2	110.8155	15.043	2	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CN[5]CH)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C(CN[5]CH)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	106.8280	0.000	1	106.8280	0.000	1	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CN[5]HH)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C(CN[5]HH)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	115.1960	1.174	2	115.1960	1.378	2	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(H)2	C(CSeHH)(CHHS)(H)2	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C(CSeHH)(CHHS)(H)2	S(C[6a]C[6a,6a]C[6a])(CCHH)	110.5835	0.254	2	110.5835	0.064	2	110.5977	9.943	55	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CHHN)(H)2	C(CHHS)(NH3)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CHHN)(H)2	C(CHHS)(NH3)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	114.5100	1.020	3	114.5100	1.041	3	114.5100	1.041	3	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHN)(H)2	C(CHHS)(NCCH)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CHHN)(H)2	C(CHHS)(NCCH)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	113.5947	2.893	3	113.5947	8.370	3	113.5947	8.370	3	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:S-4:H-1:H-1:	C[6]-3:C-4:	C(SC[6])(CHHS)(H)2	C(CHHS)(SO3)(H)2	S(C[6]N[6]2)(CCHH)	C(SC[6])(CHHS)(H)2	C(CHHS)(SO3)(H)2	S(C[6]N[6]2)(CCHH)	114.4900	0.000	1	114.4900	0.000	1	114.4900	0.000	1	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:Si-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CSiHH)(H)2	C(CHHS)(SiO3)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	C(SC[5a])(CSiHH)(H)2	C(CHHS)(SiO3)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	111.3300	0.000	1	111.3300	0.000	1	109.7220	5.171	2	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:Si-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CSiHH)(H)2	C(CHHS)(SiO3)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CSiHH)(H)2	C(CHHS)(SiO3)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	108.1140	0.000	1	108.1140	0.000	1	109.7220	5.171	2	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	N-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHN)(H)2	C(NCoCH)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C(NCoCH)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	105.7930	0.000	1	105.7930	0.000	1	110.1075	16.851	6	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	N-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHN)(H)2	C(NFeCH)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C(NFeCH)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	106.7080	0.687	2	106.7080	0.472	2	110.1075	16.851	6	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	N-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHN)(H)2	C(NMnCH)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C(NMnCH)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	113.8120	0.664	3	113.8120	0.441	3	110.1075	16.851	6	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHP)(H)2	C(PC[6a]2Pd)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHP)(H)2	C(PC[6a]2Pd)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	112.5960	0.000	1	112.5960	0.000	1	111.9504	6.814	8	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHP)(H)2	C(PC[6a]2Pt)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHP)(H)2	C(PC[6a]2Pt)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	113.3150	1.052	2	113.3150	1.107	2	111.9504	6.814	8	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHP)(H)2	C(PC[6a]2Rh)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHP)(H)2	C(PC[6a]2Rh)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	111.2754	3.169	5	111.2754	10.044	5	111.9504	6.814	8	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:1:1:	3:4:	S-2:C-4:H-1:H-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHS)(H)2	C(SC[6a]OO)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C(SC[6a]OO)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	112.2140	0.000	1	112.2140	0.000	1	112.2140	0.000	1	113.0155	8.730	245	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:2:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5]-3:C-4:	C(SC[5])(CCHO)(H)2	C(CHHS)(CH3)(OH)(H)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHO)(H)2	C(CHHS)(CH3)(OH)(H)	S(C[5]C[5]S[5])(CCHH)	109.4663	2.423	12	109.4663	5.869	12	109.4663	5.869	12	109.9748	6.658	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:2:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHO)(H)2	C(CCHN)(CHHS)(OH)(H)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CCHO)(H)2	C(CCHN)(CHHS)(OH)(H)	S(C[5a]N[5a]S[5a])(CCHH)	114.2770	0.000	1	114.2770	0.000	1	114.2770	0.000	1	109.9748	6.658	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:2:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHO)(H)2	C(CCHN)(CHHS)(OH)(H)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHO)(H)2	C(CCHN)(CHHS)(OH)(H)	S(C[6a]N[6a]2)(CCHH)	112.5200	0.000	1	112.5200	0.000	1	112.5200	0.000	1	109.9748	6.658	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:2:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:P-4:O-2:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHOP)(H)2	C(CHHS)(PCCO)(OH)(H)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHOP)(H)2	C(CHHS)(PCCO)(OH)(H)	S(C[6a]C[6a]2)(CCHH)	109.2290	0.000	1	109.2290	0.000	1	109.2290	0.000	1	109.9748	6.658	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:3:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCCH)(H)2	C(CCHN)(CHHS)(COO)(H)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCCH)(H)2	C(CCHN)(CHHS)(COO)(H)	S(C[6a]C[6a]2)(CCHH)	111.3610	0.000	1	111.3610	0.000	1	113.3150	3.026	3	113.6938	1.457	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:3:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCCH)(H)2	C(CHHS)(CH3)(CNO)(H)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCCH)(H)2	C(CHHS)(CH3)(CNO)(H)	S(C[6a]C[6a]2)(CCHH)	114.2920	0.570	2	114.2920	0.325	2	113.3150	3.026	3	113.6938	1.457	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:3:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHN)(H)2	C(CC[6a]HH)(CHHS)(NCH)(H)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHN)(H)2	C(CC[6a]HH)(CHHS)(NCH)(H)	S(C[6a]C[6a]2)(CCHH)	114.5700	0.000	1	114.5700	0.000	1	114.1965	0.279	2	113.6938	1.457	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:3:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHN)(H)2	C(CC[6a]HH)(CHHS)(NHS)(H)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHN)(H)2	C(CC[6a]HH)(CHHS)(NHS)(H)	S(C[6a]C[6a]2)(CCHH)	113.8230	0.000	1	113.8230	0.000	1	114.1965	0.279	2	113.6938	1.457	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:3:1:	3:4:	S-2:C-4:H-1:H-1:	C-4:N-4:C-3:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHN)(H)2	C(CHHS)(NH3)(COO)(H)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHN)(H)2	C(CHHS)(NH3)(COO)(H)	S(C[6a]C[6a]2)(CCHH)	113.8250	0.000	1	113.8250	0.000	1	113.8250	0.000	1	113.6938	1.457	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:4:2:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:C-4:O-2:	C[6a]-3:C-4:	C(SC[6a])(CCCO)(H)2	C(CCHH)(CHHS)(CH3)(OC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCCO)(H)2	C(CCHH)(CHHS)(CH3)(OC)	S(C[6a]C[6a]2)(CCHH)	117.6260	0.000	1	117.6260	0.000	1	117.6260	0.000	1	117.6260	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:4:3:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-4:	C(SC[6a])(CC3)(H)2	C(CCHH)2(CHHS)(CNO)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CC3)(H)2	C(CCHH)2(CHHS)(CNO)	S(C[6a]C[6a]2)(CCHH)	119.4410	0.000	1	119.4410	0.000	1	119.4410	0.000	1	119.4410	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:4:4:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:C-4:	C(SC[5a])(CC3)(H)2	C(CHHS)4	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CC3)(H)2	C(CHHS)4	S(C[5a]N[5a]2)(CCHH)	118.1465	1.091	2	118.1465	1.190	2	118.1465	1.190	2	116.2425	12.912	4	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:4:4:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C-4:	C(SC[6a])(CC3)(H)2	C(CCHH)(CHHS)(CH3)2	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CC3)(H)2	C(CCHH)(CHHS)(CH3)2	S(C[6a]C[6a]2)(CCHH)	110.9440	0.000	1	110.9440	0.000	1	114.3385	23.045	2	116.2425	12.912	4	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:1:1:	4:4:4:4:	3:4:	S-2:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C-4:	C(SC[6a])(CC3)(H)2	C(CHHP)2(CHHS)(CH3)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CC3)(H)2	C(CHHP)2(CHHS)(CH3)	S(C[6a]C[6a]2)(CCHH)	117.7330	0.000	1	117.7330	0.000	1	114.3385	23.045	2	116.2425	12.912	4	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:2:1:	4:4:2:1:	3:4:	S-2:C-4:O-2:H-1:	C-4:C-4:O-2:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHO)(OC)(H)	C(CCHO)(CHOS)(OC)(H)	S(C[6a]C[6a]2)(CCHO)	C(SC[6a])(CCHO)(OC)(H)	C(CCHO)(CHOS)(OC)(H)	S(C[6a]C[6a]2)(CCHO)	110.9410	0.000	1	110.9410	0.000	1	110.9410	0.000	1	110.9410	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:3:1:	2:4:3:1:	3:4:	S-2:C-4:C-3:H-1:	S-2:C-4:C-3:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHS)(COO)(H)	C(SC[6a])(CCHS)(COO)(H)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHS)(COO)(H)	C(SC[6a])(CCHS)(COO)(H)	S(C[6a]C[6a]2)(CCCH)	112.1410	0.000	1	112.1410	0.000	1	112.1410	0.000	1	112.1410	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:3:1:	4:1:1:1:	3:4:	S-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CH3)(CCO)(H)	C(CCHS)(H)3	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)(CCO)(H)	C(CCHS)(H)3	S(C[6a]C[6a]2)(CCCH)	109.4753	3.081	3	109.4753	9.496	3	108.9187	10.168	6	108.9187	10.168	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:3:1:	4:1:1:1:	3:4:	S-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CH3)(CNO)(H)	C(CCHS)(H)3	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)(CNO)(H)	C(CCHS)(H)3	S(C[6a]C[6a]2)(CCCH)	108.3620	3.872	3	108.3620	14.994	3	108.9187	10.168	6	108.9187	10.168	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:3:1:	4:2:1:1:	3:4:	S-2:C-4:C-3:H-1:	C-4:C-2:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(CNO)(H)	C(CCHS)(CC)(H)2	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHH)(CNO)(H)	C(CCHS)(CC)(H)2	S(C[6a]C[6a]2)(CCCH)	111.3380	0.000	1	111.3380	0.000	1	111.3380	0.000	1	111.3380	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:3:1:	4:3:1:1:	3:4:	S-2:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(CCH)(H)	C(CCHS)(CCC)(H)2	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHH)(CCH)(H)	C(CCHS)(CCC)(H)2	S(C[6a]C[6a]2)(CCCH)	109.9400	0.000	1	109.9400	0.000	1	109.9400	0.000	1	109.9400	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:3:1:	4:4:1:1:	3:4:	S-2:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(COO)(H)	C(CCHS)(CH3)(H)2	S(C[5]N[5]2)(CCCH)	C(SC[5])(CCHH)(COO)(H)	C(CCHS)(CH3)(H)2	S(C[5]N[5]2)(CCCH)	108.8270	0.000	1	108.8270	0.000	1	108.8270	0.000	1	108.5920	13.041	3	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:3:1:	4:4:1:1:	3:4:	S-2:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHH)(CCC)(H)	C(CCHH)(CCHS)(H)2	S(C[5a]N[5a]2)(CCCH)	C(SC[5a])(CCHH)(CCC)(H)	C(CCHH)(CCHS)(H)2	S(C[5a]N[5a]2)(CCCH)	112.0800	0.000	1	112.0800	0.000	1	108.4745	25.999	2	108.5920	13.041	3	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:3:1:	4:4:1:1:	3:4:	S-2:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CCHH)(COO)(H)	C(CCHS)(CH3)(H)2	S(C[5a]N[5a]2)(CCCH)	C(SC[5a])(CCHH)(COO)(H)	C(CCHS)(CH3)(H)2	S(C[5a]N[5a]2)(CCCH)	104.8690	0.000	1	104.8690	0.000	1	108.4745	25.999	2	108.5920	13.041	3	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:1:1:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(CH3)(H)	C(CCHS)(H)3	S(C[5]C[5]S[5])(CCCH)	C(SC[5])(CCHH)(CH3)(H)	C(CCHS)(H)3	S(C[5]C[5]S[5])(CCCH)	105.6742	2.770	6	105.6742	7.674	6	105.6742	7.674	6	108.7898	10.267	87	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:1:1:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CH3)2(H)	C(CCHS)(H)3	S(C[5a]C[5a,6a]C[5a])(CCCH)	C(SC[5a])(CH3)2(H)	C(CCHS)(H)3	S(C[5a]C[5a,6a]C[5a])(CCCH)	110.9112	2.171	8	110.9112	4.713	8	110.9112	4.713	8	108.7898	10.267	87	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:1:1:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:	C(SC[6])(CH3)2(H)	C(CCHS)(H)3	S(C[6]C[6]2)(CCCH)	C(SC[6])(CH3)2(H)	C(CCHS)(H)3	S(C[6]C[6]2)(CCCH)	108.3735	2.524	24	108.3735	6.370	24	108.3760	7.098	26	108.7898	10.267	87	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:1:1:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:	C(SC[6])(CH3)2(H)	C(CCHS)(H)3	S(C[6]N[6]2)(CCCH)	C(SC[6])(CH3)2(H)	C(CCHS)(H)3	S(C[6]N[6]2)(CCCH)	108.4065	5.563	2	108.4065	30.945	2	108.3760	7.098	26	108.7898	10.267	87	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:1:1:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CH3)2(H)	C(CCHS)(H)3	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C(CCHS)(H)3	S(C[6a]C[6a]2)(CCCH)	109.0330	3.520	43	109.0330	12.392	43	109.0554	11.567	47	108.7898	10.267	87	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:1:1:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CH3)2(H)	C(CCHS)(H)3	S(C[6a]C[6a]N[6a])(CCCH)	C(SC[6a])(CH3)2(H)	C(CCHS)(H)3	S(C[6a]C[6a]N[6a])(CCCH)	109.2968	1.946	4	109.2968	3.785	4	109.0554	11.567	47	108.7898	10.267	87	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:4:1:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CCHH)(CH3)(H)	C(CCHS)2(H)2	S(C[5]C[5]S[5])(CCCH)	C(SC[5])(CCHH)(CH3)(H)	C(CCHS)2(H)2	S(C[5]C[5]S[5])(CCCH)	114.5503	0.865	6	114.5503	0.748	6	114.5503	0.748	6	112.3908	6.614	12	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:4:1:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCCH)(CCHH)(H)	C(CCHS)(CH3)(H)2	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCCH)(CCHH)(H)	C(CCHS)(CH3)(H)2	S(C[6a]C[6a]2)(CCCH)	107.2640	0.000	1	107.2640	0.000	1	110.2312	2.610	6	112.3908	6.614	12	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:4:1:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCCH)(CCHH)(H)	C(CC[5]HH)(CCHS)(H)2	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCCH)(CCHH)(H)	C(CC[5]HH)(CCHS)(H)2	S(C[6a]C[6a]2)(CCCH)	111.6990	0.000	1	111.6990	0.000	1	110.2312	2.610	6	112.3908	6.614	12	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:4:1:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(CCHN)(H)	C(CCHS)(CH3)(H)2	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHH)(CCHN)(H)	C(CCHS)(CH3)(H)2	S(C[6a]C[6a]2)(CCCH)	111.3940	0.000	1	111.3940	0.000	1	110.2312	2.610	6	112.3908	6.614	12	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:4:1:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)2(H)	C(CCHS)(CFFH)(H)2	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHH)2(H)	C(CCHS)(CFFH)(H)2	S(C[6a]C[6a]2)(CCCH)	109.7250	0.000	1	109.7250	0.000	1	110.2312	2.610	6	112.3908	6.614	12	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:4:1:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)2(H)	C(CCHS)(CHHO)(H)2	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHH)2(H)	C(CCHS)(CHHO)(H)2	S(C[6a]C[6a]2)(CCCH)	110.9050	0.000	1	110.9050	0.000	1	110.2312	2.610	6	112.3908	6.614	12	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:4:1:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCo2C)(CCHH)(H)	C(CCHS)(CH3)(H)2	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCo2C)(CCHH)(H)	C(CCHS)(CH3)(H)2	S(C[6a]C[6a]2)(CCCH)	110.4000	0.000	1	110.4000	0.000	1	110.2312	2.610	6	112.3908	6.614	12	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:4:2:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:P-4:O-2:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHN)(CHOP)(H)	C(CCHS)(PO3)(OH)(H)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHN)(CHOP)(H)	C(CCHS)(PO3)(OH)(H)	S(C[6a]C[6a]2)(CCCH)	110.7210	0.000	1	110.7210	0.000	1	110.7210	0.000	1	110.7210	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:4:3:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCCH)(CCHH)(H)	C(CCHO)(CCHS)(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCCH)(CCHH)(H)	C(CCHO)(CCHS)(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	111.0500	0.000	1	111.0500	0.000	1	112.4715	4.041	2	111.6495	2.449	4	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:4:3:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCCH)(CCHH)(H)	C(CCHS)(CH3)(CCO)(H)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCCH)(CCHH)(H)	C(CCHS)(CH3)(CCO)(H)	S(C[6a]C[6a]2)(CCCH)	113.8930	0.000	1	113.8930	0.000	1	112.4715	4.041	2	111.6495	2.449	4	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:4:3:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(CCHN)(H)	C(CCHH)(CCHS)(NHS)(H)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHH)(CCHN)(H)	C(CCHH)(CCHS)(NHS)(H)	S(C[6a]C[6a]2)(CCCH)	111.3760	0.000	1	111.3760	0.000	1	110.8275	0.602	2	111.6495	2.449	4	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:1:	4:4:3:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHN)(CHOP)(H)	C(CCHS)(CF3)(NCH)(H)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHN)(CHOP)(H)	C(CCHS)(CF3)(NCH)(H)	S(C[6a]C[6a]2)(CCCH)	110.2790	0.000	1	110.2790	0.000	1	110.8275	0.602	2	111.6495	2.449	4	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:3:	4:1:1:1:	3:4:	S-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CH3)2(CCO)	C(CCCS)(H)3	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)2(CCO)	C(CCCS)(H)3	S(C[6a]C[6a]2)(CC3)	108.2010	4.668	2	108.2010	21.793	2	108.6650	16.341	5	108.6650	16.341	5	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:3:	4:1:1:1:	3:4:	S-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CH3)2(COO)	C(CCCS)(H)3	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)2(COO)	C(CCCS)(H)3	S(C[6a]C[6a]2)(CC3)	107.5800	5.585	2	107.5800	31.189	2	108.6650	16.341	5	108.6650	16.341	5	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:3:	4:1:1:1:	3:4:	S-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHN)(CH3)(COO)	C(CCCS)(H)3	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CHHN)(CH3)(COO)	C(CCCS)(H)3	S(C[6a]C[6a]2)(CC3)	111.7630	0.000	1	111.7630	0.000	1	108.6650	16.341	5	108.6650	16.341	5	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:3:	4:3:1:1:	3:4:	S-2:C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CHHN)(CH3)(COO)	C(CCCS)(NCH)(H)2	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CHHN)(CH3)(COO)	C(CCCS)(NCH)(H)2	S(C[6a]C[6a]2)(CC3)	102.8730	0.000	1	102.8730	0.000	1	102.8730	0.000	1	102.8730	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:4:	4:1:1:1:	3:4:	S-2:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:	C(SC[5])(CH3)3	C(CCCS)(H)3	S(C[5]C[5]2)(CC3)	C(SC[5])(CH3)3	C(CCCS)(H)3	S(C[5]C[5]2)(CC3)	107.9538	2.954	9	107.9538	8.726	9	107.9538	8.726	9	107.9008	11.861	59	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:4:	4:1:1:1:	3:4:	S-2:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C-4:	C(SC[5a])(CH3)3	C(CCCS)(H)3	S(C[5a]C[5a]N[5a])(CC3)	C(SC[5a])(CH3)3	C(CCCS)(H)3	S(C[5a]C[5a]N[5a])(CC3)	108.0770	5.722	3	108.0770	32.746	3	108.0770	32.746	3	107.9008	11.861	59	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:4:	4:1:1:1:	3:4:	S-2:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6]-3:C-4:	C(SC[6])(CH3)3	C(CCCS)(H)3	S(C[6]C[6,6a]C[6])(CC3)	C(SC[6])(CH3)3	C(CCCS)(H)3	S(C[6]C[6,6a]C[6])(CC3)	108.2773	4.384	3	108.2773	19.217	3	108.2773	19.217	3	107.9008	11.861	59	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:4:	4:1:1:1:	3:4:	S-2:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(CH3)2	C(CCCS)(H)3	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CCHH)(CH3)2	C(CCCS)(H)3	S(C[6a]C[6a]2)(CC3)	106.4764	1.700	8	106.4764	2.891	8	107.8522	11.944	44	107.9008	11.861	59	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:4:	4:1:1:1:	3:4:	S-2:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CH3)3	C(CCCS)(H)3	S(C[6a]C[6a,6a]2)(CC3)	C(SC[6a])(CH3)3	C(CCCS)(H)3	S(C[6a]C[6a,6a]2)(CC3)	108.3710	4.315	3	108.3710	18.620	3	107.8522	11.944	44	107.9008	11.861	59	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:4:	4:1:1:1:	3:4:	S-2:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CH3)3	C(CCCS)(H)3	S(C[6a]C[6a,6a]C[6a])(CC3)	C(SC[6a])(CH3)3	C(CCCS)(H)3	S(C[6a]C[6a,6a]C[6a])(CC3)	108.0017	4.009	15	108.0017	16.076	15	107.8522	11.944	44	107.9008	11.861	59	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:4:	4:1:1:1:	3:4:	S-2:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CH3)3	C(CCCS)(H)3	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)3	C(CCCS)(H)3	S(C[6a]C[6a]2)(CC3)	108.2528	3.530	18	108.2528	12.463	18	107.8522	11.944	44	107.9008	11.861	59	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	2:4:4:4:	4:4:1:1:	3:4:	S-2:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SC[6a])(CCHH)(CH3)2	C(CCCS)(CCHN)(H)2	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CCHH)(CH3)2	C(CCCS)(CCHN)(H)2	S(C[6a]C[6a]2)(CC3)	112.4965	0.497	4	112.4965	0.247	4	112.4965	0.247	4	112.4965	0.247	4	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:1:1:1:	3:4:	C-3:S-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(CC[6a]O)(SC[6a])(CH3)(H)	C(CCHS)(H)3	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]O)(SC[6a])(CH3)(H)	C(CCHS)(H)3	S(C[6a]C[6a]2)(CCCH)	113.8070	0.000	1	113.8070	0.000	1	113.8070	0.000	1	111.2340	21.820	3	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:1:1:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CH3)(H)	C(CC[6a]HS)(H)3	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CH3)(H)	C(CC[6a]HS)(H)3	S(C[6a]C[6a]2)(CC[6a]CH)	109.9475	5.806	2	109.9475	33.710	2	109.9475	33.710	2	111.2340	21.820	3	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:2:1:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CHHO)(H)	C(CC[6a]HS)(OH)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CHHO)(H)	C(CC[6a]HS)(OH)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	110.0160	0.000	1	110.0160	0.000	1	110.0160	0.000	1	110.0160	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:3:1:1:	3:4:	C[5a]-3:S-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:	C(C[5a]C[5a]O[5a])(SC[6a])(CCHH)(H)	C(CC[5a]HS)(CNO)(H)2	S(C[6a]C[6a]2)(CC[5a]CH)	C(C[5a]C[5a]O[5a])(SC[6a])(CCHH)(H)	C(CC[5a]HS)(CNO)(H)2	S(C[6a]C[6a]2)(CC[5a]CH)	111.4350	0.000	1	111.4350	0.000	1	109.7170	5.903	2	109.9288	3.322	13	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:3:1:1:	3:4:	C[5a]-3:S-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:	C(C[5a]C[5a]S[5a])(SC[6a])(CCHH)(H)	C(CC[5a]HS)(CC[5a]O)(H)2	S(C[6a]C[6a]2)(CC[5a]CH)	C(C[5a]C[5a]S[5a])(SC[6a])(CCHH)(H)	C(CC[5a]HS)(CC[5a]O)(H)2	S(C[6a]C[6a]2)(CC[5a]CH)	107.9990	0.000	1	107.9990	0.000	1	109.7170	5.903	2	109.9288	3.322	13	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:3:1:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CClCH)(H)	C(CC[6a]HS)(CC[6a]O)(Cl)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CClCH)(H)	C(CC[6a]HS)(CC[6a]O)(Cl)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	107.2640	0.000	1	107.2640	0.000	1	107.2640	0.000	1	109.9288	3.322	13	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:3:1:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(CC[6a]N)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(CC[6a]N)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	109.9893	1.130	3	109.9893	1.276	3	111.0090	1.939	7	109.9288	3.322	13	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:3:1:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(CC[6a]O)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(CC[6a]O)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	110.9470	0.420	2	110.9470	0.176	2	111.0090	1.939	7	109.9288	3.322	13	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:3:1:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(CNO)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(CNO)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	112.0030	0.000	1	112.0030	0.000	1	111.0090	1.939	7	109.9288	3.322	13	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:3:1:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(COS)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HS)(COS)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	113.1980	0.000	1	113.1980	0.000	1	111.0090	1.939	7	109.9288	3.322	13	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:3:1:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CHHN)(H)	C(CC[6a]HS)(NOO)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CHHN)(H)	C(CC[6a]HS)(NOO)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	108.6295	0.285	2	108.6295	0.081	2	108.4377	0.151	3	109.9288	3.322	13	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:3:1:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CHHN)(H)	C(CC[6a]HS)(NSS)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CHHN)(H)	C(CC[6a]HS)(NSS)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	108.0540	0.000	1	108.0540	0.000	1	108.4377	0.151	3	109.9288	3.322	13	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:3:2:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:O-2:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHO)(H)	C(CC[6a]HS)(CNO)(OC)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCHO)(H)	C(CC[6a]HS)(CNO)(OC)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	108.5071	0.617	10	108.5071	0.381	10	108.5071	0.381	10	108.5071	0.381	10	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:3:3:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CC[6a]HS)(CC[6a]O)(CCO)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	106.9100	0.000	1	106.9100	0.000	1	110.1555	21.067	2	111.3740	14.987	3	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:3:3:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:C-3:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CC[6a]HS)(CNO)(COO)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CC[6a]HS)(CNO)(COO)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	113.4010	0.000	1	113.4010	0.000	1	110.1555	21.067	2	111.3740	14.987	3	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:3:3:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHN)(H)	C(CC[6a]HS)(COS)(NCH)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCHN)(H)	C(CC[6a]HS)(COS)(NCH)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	113.8110	0.000	1	113.8110	0.000	1	113.8110	0.000	1	111.3740	14.987	3	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:4:1:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HN)(CC[6a]HS)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C(CC[6a]HN)(CC[6a]HS)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	113.4936	0.824	5	113.4936	0.680	5	113.4936	0.680	5	113.4936	0.680	5	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:4:3:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CC[6a]HN)(CC[6a]HS)(CC[6a]O)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CC[6a]HN)(CC[6a]HS)(CC[6a]O)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	105.6950	0.000	1	105.6950	0.000	1	108.3865	14.488	2	110.6240	8.497	5	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:4:3:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CC[6a]HS)(CCHO)(CNO)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C(CC[6a]HS)(CCHO)(CNO)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	111.0780	0.000	1	111.0780	0.000	1	108.3865	14.488	2	110.6240	8.497	5	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:1:	4:4:3:1:	3:4:	C[6a]-3:S-2:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHN)(H)	C(CC[6a]HN)(CC[6a]HS)(NOO)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCHN)(H)	C(CC[6a]HN)(CC[6a]HS)(NOO)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	112.1157	1.186	3	112.1157	1.407	3	112.1157	1.407	3	110.6240	8.497	5	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:2:	4:1:1:1:	3:4:	C[6a]-3:S-2:C-4:C-2:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CH3)(CN)	C(CC[6a]CS)(H)3	S(C[6a]C[6a]2)(CC[6a]CC)	C(C[6a]C[6a]2)(SC[6a])(CH3)(CN)	C(CC[6a]CS)(H)3	S(C[6a]C[6a]2)(CC[6a]CC)	111.8960	0.000	1	111.8960	0.000	1	111.8960	0.000	1	111.8960	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:3:	4:1:1:1:	3:4:	C[6a]-3:S-2:C-4:N-3:	C-4:F-1:F-1:F-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CF3)(NCH)	C(CC[6a]NS)(F)3	S(C[6a]C[6a]2)(CC[6a]CN)	C(C[6a]C[6a]2)(SC[6a])(CF3)(NCH)	C(CC[6a]NS)(F)3	S(C[6a]C[6a]2)(CC[6a]CN)	108.4250	0.000	1	108.4250	0.000	1	108.4250	0.000	1	108.4250	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:2:4:3:	4:3:1:1:	3:4:	C[6a]-3:S-2:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CHHN)(COO)	C(CC[6a]CS)(NOO)(H)2	S(C[6a]C[6a]2)(CC[6a]CC)	C(C[6a]C[6a]2)(SC[6a])(CHHN)(COO)	C(CC[6a]CS)(NOO)(H)2	S(C[6a]C[6a]2)(CC[6a]CC)	109.9380	0.000	1	109.9380	0.000	1	109.9380	0.000	1	109.9380	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:3:2:4:	4:3:1:1:	3:4:	C[6a]-3:C-3:S-2:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]O)(SC[6a])(CCHH)	C(CC[6a]CS)(CCH)(H)2	S(C[6a]C[6a]2)(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5]O)(SC[6a])(CCHH)	C(CC[6a]CS)(CCH)(H)2	S(C[6a]C[6a]2)(CC[6a]CC)	110.1480	0.000	1	110.1480	0.000	1	110.1480	0.000	1	110.1480	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:1:	3:4:2:1:	3:4:	C[6a]-3:C-4:S-2:H-1:	C[5a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HO)(SC[6a])(H)	C(C[5a]C[5a]N[5a])(CC[6a]HS)(OC)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5a]HO)(SC[6a])(H)	C(C[5a]C[5a]N[5a])(CC[6a]HS)(OC)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	110.8030	0.000	1	110.8030	0.000	1	110.8030	0.000	1	110.8030	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:1:	3:4:4:1:	3:4:	C[5]-3:C-4:S-2:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:	C(C[5]N[5]O[5])(CC[6a]CH)(SC[6a])(H)	C(C[6a]C[6a]2)(CC[5]HS)(CHHN)(H)	S(C[6a]C[6a]2)(CC[5]CH)	C(C[5]N[5]O[5])(CC[6a]CH)(SC[6a])(H)	C(C[6a]C[6a]2)(CC[5]HS)(CHHN)(H)	S(C[6a]C[6a]2)(CC[5]CH)	108.6150	0.000	1	108.6150	0.000	1	108.6150	0.000	1	108.6150	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:1:	4:1:1:1:	3:4:	C-3:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:	C(CC[6a]O)(CH3)(SC)(H)	C(CCHS)(H)3	S(CN[6]S)(CCCH)	C(CC[6a]O)(CH3)(SC)(H)	C(CCHS)(H)3	S(CN[6]S)(CCCH)	106.7510	0.000	1	106.7510	0.000	1	106.7510	0.000	1	106.7510	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:1:	4:1:1:1:	4:3:	C-3:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CN[5]O)(CH3)(SC)(H)	C(CCHS)(H)3	S(CCCH)(COS)	C(CN[5]O)(CH3)(SC)(H)	C(CCHS)(H)3	S(CCCH)(COS)	112.2660	0.000	1	112.2660	0.000	1	112.2660	0.000	1	109.8806	5.053	5	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:1:	4:1:1:1:	4:3:	C[6a]-3:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(CC[6a]HS)(H)3	S(CC[6a]CH)(CCS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(CC[6a]HS)(H)3	S(CC[6a]CH)(CCS)	111.4820	0.000	1	111.4820	0.000	1	109.2843	4.366	4	109.8806	5.053	5	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:1:	4:1:1:1:	4:3:	C[6a]-3:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(CC[6a]HS)(H)3	S(CC[6a]CH)(CPS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(CC[6a]HS)(H)3	S(CC[6a]CH)(CPS)	107.5050	0.293	2	107.5050	0.086	2	109.2843	4.366	4	109.8806	5.053	5	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:1:	4:1:1:1:	4:3:	C[6a]-3:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(CC[6a]HS)(H)3	S(CC[6a]CH)(CSS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(CC[6a]HS)(H)3	S(CC[6a]CH)(CSS)	110.6450	0.000	1	110.6450	0.000	1	109.2843	4.366	4	109.8806	5.053	5	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:1:	4:3:1:1:	4:3:	C[6a]-3:C-4:S-2:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HS)(CCC)(H)2	S(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HS)(CCC)(H)2	S(CC[6a]CH)(COO)	111.3370	0.000	1	111.3370	0.000	1	111.3370	0.000	1	111.3370	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:1:	4:4:1:1:	3:4:	C[6a]-3:C-4:S-2:H-1:	C[4]-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[4]HH)(SC[6a])(H)	C(C[4]C[6a]C[4]N[4])(CC[6a]HS)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(CC[4]HH)(SC[6a])(H)	C(C[4]C[6a]C[4]N[4])(CC[6a]HS)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	113.3950	1.243	2	113.3950	1.545	2	113.3950	1.545	2	113.5323	0.829	3	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:1:	4:4:1:1:	3:4:	C[6a]-3:C-4:S-2:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(SC[6a])(H)	C(C[6]C[6]N[6]O[6])(CC[6a]HS)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6]HH)(SC[6a])(H)	C(C[6]C[6]N[6]O[6])(CC[6a]HS)(H)2	S(C[6a]C[6a]2)(CC[6a]CH)	113.8070	0.000	1	113.8070	0.000	1	113.8070	0.000	1	113.5323	0.829	3	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:1:	4:4:1:1:	4:3:	C[6a]-3:C-4:S-2:H-1:	C-4:S-4:H-1:H-1:	C-4:C-3:	C(C[6a]C[6a]2)(CHHS)(SC)(H)	C(CC[6a]HS)(SC[6a]OO)(H)2	S(CC[6a]CH)(CNS)	C(C[6a]C[6a]2)(CHHS)(SC)(H)	C(CC[6a]HS)(SC[6a]OO)(H)2	S(CC[6a]CH)(CNS)	109.8350	0.000	1	109.8350	0.000	1	109.8350	0.000	1	109.8350	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:1:	4:4:3:1:	4:3:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:N-3:H-1:	C-4:C-3:	C(C[6a]C[6a]2)(CCHN)(SC)(H)	C(CC[6a]HS)(CH3)(NCS)(H)	S(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHN)(SC)(H)	C(CC[6a]HS)(CH3)(NCS)(H)	S(CC[6a]CH)(CCO)	108.9280	0.000	1	108.9280	0.000	1	108.2730	0.858	2	108.2730	0.858	2	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:1:	4:4:3:1:	4:3:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:N-3:H-1:	C-4:C-3:	C(C[6a]C[6a]2)(CCHN)(SC)(H)	C(CC[6a]HS)(CH3)(NOO)(H)	S(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHN)(SC)(H)	C(CC[6a]HS)(CH3)(NOO)(H)	S(CC[6a]CH)(CCO)	107.6180	0.000	1	107.6180	0.000	1	108.2730	0.858	2	108.2730	0.858	2	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:3:	3:4:3:1:	3:4:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	S(C[6a]C[6a]2)(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	S(C[6a]C[6a]2)(CC[6a]CC)	108.6140	0.000	1	108.6140	0.000	1	109.1185	0.509	2	109.9647	2.403	3	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:3:	3:4:3:1:	3:4:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	S(C[6a]C[6a]2)(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	S(C[6a]C[6a]2)(CC[6a]CC)	109.6230	0.000	1	109.6230	0.000	1	109.1185	0.509	2	109.9647	2.403	3	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:3:	3:4:3:1:	3:4:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(NC[6a]H)(H)	S(C[6a]C[6a]2)(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(NC[6a]H)(H)	S(C[6a]C[6a]2)(CC[6a]CC)	111.6570	0.000	1	111.6570	0.000	1	111.6570	0.000	1	109.9647	2.403	3	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:2:3:	3:4:4:1:	3:4:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(CCHH)(H)	S(C[6a]C[6a]2)(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C(C[6a]C[6a]2)(CC[6a]CS)(CCHH)(H)	S(C[6a]C[6a]2)(CC[6a]CC)	104.2340	0.000	1	104.2340	0.000	1	104.2340	0.000	1	104.2340	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	3:4:4:2:	4:1:1:1:	4:3:	C[6a]-3:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(C[6a]C[6a]2)(CH3)2(SC)	C(CC[6a]CS)(H)3	S(CC[6a]CC)(CC[6a]S)	C(C[6a]C[6a]2)(CH3)2(SC)	C(CC[6a]CS)(H)3	S(CC[6a]CC)(CC[6a]S)	105.5235	6.694	2	105.5235	44.812	2	105.5235	44.812	2	105.5235	44.812	2	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:3:4:1:	3:4:	C-4:S-2:H-1:H-1:	N[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C-4:	C(CN[5]2H)(SC[6a])(H)2	C(N[5]C[5]N[5])2(CHHS)(H)	S(C[6a]C[6a]2)(CCHH)	C(CN[5]2H)(SC[6a])(H)2	C(N[5]C[5]N[5])2(CHHS)(H)	S(C[6a]C[6a]2)(CCHH)	112.5810	0.000	1	112.5810	0.000	1	112.5810	0.000	1	112.5810	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:1:1:	3:4:	C-4:S-2:F-1:F-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CC[6a]HH)(SC[6a])(F)2	C(C[6a]C[6a]2)(CFFS)(H)2	S(C[6a]C[6a]2)(CCFF)	C(CC[6a]HH)(SC[6a])(F)2	C(C[6a]C[6a]2)(CFFS)(H)2	S(C[6a]C[6a]2)(CCFF)	110.4110	0.000	1	110.4110	0.000	1	110.4110	0.000	1	112.8649	4.554	21	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:1:1:	3:4:	C-4:S-2:F-1:F-1:	N[5a]-3:C-4:F-1:F-1:	C[6a]-3:C-4:	C(CN[5a]FF)(SC[6a])(F)2	C(N[5a]C[5a]N[5a])(CFFS)(F)2	S(C[6a]C[6a]2)(CCFF)	C(CN[5a]FF)(SC[6a])(F)2	C(N[5a]C[5a]N[5a])(CFFS)(F)2	S(C[6a]C[6a]2)(CCFF)	113.0360	0.000	1	113.0360	0.000	1	113.0360	0.000	1	112.8649	4.554	21	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CC[5a]HH)(SC[6a])(H)2	C(C[5a]C[5a]2)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CC[5a]HH)(SC[6a])(H)2	C(C[5a]C[5a]2)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	115.0900	0.000	1	115.0900	0.000	1	115.0900	0.000	1	112.8649	4.554	21	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CC[6]HH)(SC[6a])(H)2	C(C[6]C[6,6]C[6])(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CC[6]HH)(SC[6a])(H)2	C(C[6]C[6,6]C[6])(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	113.5595	0.308	2	113.5595	0.095	2	113.5595	0.095	2	112.8649	4.554	21	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CC[6a]HH)(SC[6a])(H)2	C(C[6a]C[6a]2)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]HH)(SC[6a])(H)2	C(C[6a]C[6a]2)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	109.4980	0.000	1	109.4980	0.000	1	109.4980	0.000	1	112.8649	4.554	21	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-3:C-4:	C(CN[5]HH)(SC)(H)2	C(N[5]C[5,6a]C[5])(CHHS)(H)2	S(CN[6]S)(CCHH)	C(CN[5]HH)(SC)(H)2	C(N[5]C[5,6a]C[5])(CHHS)(H)2	S(CN[6]S)(CCHH)	113.5980	2.100	2	113.5980	4.410	2	113.5980	4.410	2	112.8649	4.554	21	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a]-3:C-4:	C(CN[5]HH)(SC[5a])(H)2	C(N[5]C[5,6a]C[5])(CHHS)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(CN[5]HH)(SC[5a])(H)2	C(N[5]C[5,6a]C[5])(CHHS)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	111.6660	0.000	1	111.6660	0.000	1	112.6075	1.773	2	112.8649	4.554	21	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a]-3:C-4:	C(CN[5]HH)(SC[5a])(H)2	C(N[5]C[5]2)(CHHS)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(CN[5]HH)(SC[5a])(H)2	C(N[5]C[5]2)(CHHS)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	113.5490	0.000	1	113.5490	0.000	1	112.6075	1.773	2	112.8649	4.554	21	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CN[5]HH)(SC[6a])(H)2	C(N[5]C[5]2)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CN[5]HH)(SC[6a])(H)2	C(N[5]C[5]2)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	113.9543	1.081	3	113.9543	1.169	3	113.3063	2.459	4	112.8649	4.554	21	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CN[5]HH)(SC[6a])(H)2	C(N[5]C[5]2)(CHHS)(H)2	S(C[6a]N[6a]2)(CCHH)	C(CN[5]HH)(SC[6a])(H)2	C(N[5]C[5]2)(CHHS)(H)2	S(C[6a]N[6a]2)(CCHH)	111.3620	0.000	1	111.3620	0.000	1	113.3063	2.459	4	112.8649	4.554	21	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CN[5a]HH)(SC[6a])(H)2	C(N[5a]C[5a,6a]C[5a])(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CN[5a]HH)(SC[6a])(H)2	C(N[5a]C[5a,6a]C[5a])(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	114.5120	0.000	1	114.5120	0.000	1	113.9843	1.632	4	112.8649	4.554	21	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CN[5a]HH)(SC[6a])(H)2	C(N[5a]C[5a]2)(CHHS)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	C(CN[5a]HH)(SC[6a])(H)2	C(N[5a]C[5a]2)(CHHS)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	112.1380	0.000	1	112.1380	0.000	1	113.9843	1.632	4	112.8649	4.554	21	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CN[5a]HH)(SC[6a])(H)2	C(N[5a]C[5a]N[5a])(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CN[5a]HH)(SC[6a])(H)2	C(N[5a]C[5a]N[5a])(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	114.6435	0.582	2	114.6435	0.339	2	113.9843	1.632	4	112.8649	4.554	21	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CN[6]HH)(SC[6a])(H)2	C(N[6]C[6]2)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CN[6]HH)(SC[6a])(H)2	C(N[6]C[6]2)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	109.6585	4.482	2	109.6585	20.091	2	111.1453	16.678	3	112.8649	4.554	21	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CN[6]HH)(SC[6a])(H)2	C(N[6]C[6]2)(CHHS)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	C(CN[6]HH)(SC[6a])(H)2	C(N[6]C[6]2)(CHHS)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	114.1190	0.000	1	114.1190	0.000	1	111.1453	16.678	3	112.8649	4.554	21	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:3:	C-4:S-2:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:C-3:	C(CHHN)(SC)(H)2	C(NC[6a]N)(CHHS)(H)2	S(CCHH)(CCO)	C(CHHN)(SC)(H)2	C(NC[6a]N)(CHHS)(H)2	S(CCHH)(CCO)	114.6090	0.000	1	114.6090	0.000	1	114.6090	0.000	1	114.6090	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:2:1:	3:4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:	C(CC[6a]HO)(SC[6a])(H)2	C(C[6a]C[6a]2)(CHHS)(OH)(H)	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]HO)(SC[6a])(H)2	C(C[6a]C[6a]2)(CHHS)(OH)(H)	S(C[6a]C[6a]2)(CCHH)	113.4250	0.000	1	113.4250	0.000	1	113.4250	0.000	1	113.4250	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:3:1:	3:4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:	C(CC[6a]CH)(SC[6a])(H)2	C(C[6a]C[6a]2)(CHHS)(CNO)(H)	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]CH)(SC[6a])(H)2	C(C[6a]C[6a]2)(CHHS)(CNO)(H)	S(C[6a]C[6a]2)(CCHH)	113.8320	0.000	1	113.8320	0.000	1	113.8320	0.000	1	113.8320	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:4:1:	3:4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:	C(CC[6a]CH)(SC[6a])(H)2	C(C[6a]C[6a]2)(CCHH)(CHHS)(H)	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]CH)(SC[6a])(H)2	C(C[6a]C[6a]2)(CCHH)(CHHS)(H)	S(C[6a]C[6a]2)(CCHH)	111.1247	0.441	8	111.1247	0.195	8	111.1247	0.195	8	110.9960	0.320	9	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	3:4:4:1:	3:4:	C-4:S-2:H-1:H-1:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:	C(CN[5a]CH)(SC[6a])(H)2	C(N[5a]C[5a]2)(CSiHH)(CHHS)(H)	S(C[6a]C[6a]2)(CCHH)	C(CN[5a]CH)(SC[6a])(H)2	C(N[5a]C[5a]2)(CSiHH)(CHHS)(H)	S(C[6a]C[6a]2)(CCHH)	109.9660	0.000	1	109.9660	0.000	1	109.9660	0.000	1	110.9960	0.320	9	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:Br-1:H-1:H-1:	C[5]-3:C-4:	C(CBrHH)(SC[5])(H)2	C(CHHS)(Br)(H)2	S(C[5]C[5]S[5])(CCHH)	C(CBrHH)(SC[5])(H)2	C(CHHS)(Br)(H)2	S(C[5]C[5]S[5])(CCHH)	111.3160	0.285	3	111.3160	0.081	3	111.3160	0.081	3	110.4270	4.401	20	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[5]S)(CCHH)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[5]S)(CCHH)	111.3598	3.126	4	111.3598	9.773	4	110.2701	5.042	17	110.4270	4.401	20	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[5a]O)(CCHH)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[5a]O)(CCHH)	111.7930	0.000	1	111.7930	0.000	1	110.2701	5.042	17	110.4270	4.401	20	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[5a]S)(CCHH)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[5a]S)(CCHH)	108.9760	0.000	1	108.9760	0.000	1	110.2701	5.042	17	110.4270	4.401	20	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[6]O)(CCHH)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[6]O)(CCHH)	112.9350	0.735	2	112.9350	0.541	2	110.2701	5.042	17	110.4270	4.401	20	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[6]S)(CCHH)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[6]S)(CCHH)	109.1565	2.203	2	109.1565	4.852	2	110.2701	5.042	17	110.4270	4.401	20	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[6a]C)(CCHH)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[6a]C)(CCHH)	108.6732	0.575	6	108.6732	0.331	6	110.2701	5.042	17	110.4270	4.401	20	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-3:C-4:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[6a]O)(CCHH)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[6a]O)(CCHH)	112.1620	0.000	1	112.1620	0.000	1	110.2701	5.042	17	110.4270	4.401	20	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CCC)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CCC)	113.6035	5.080	4	113.6035	25.810	4	111.5967	11.770	51	111.5967	11.770	51	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CCH)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CCH)	114.0740	0.000	1	114.0740	0.000	1	111.5967	11.770	51	111.5967	11.770	51	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CCN)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CCN)	112.1900	3.514	12	112.1900	12.351	12	111.5967	11.770	51	111.5967	11.770	51	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CCS)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CCS)	110.1271	3.922	9	110.1271	15.379	9	111.5967	11.770	51	111.5967	11.770	51	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CClO)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CClO)	112.7290	0.000	1	112.7290	0.000	1	111.5967	11.770	51	111.5967	11.770	51	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CNN)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CNN)	112.8670	0.000	1	112.8670	0.000	1	111.5967	11.770	51	111.5967	11.770	51	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CNO)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CNO)	110.0090	3.963	2	110.0090	15.702	2	111.5967	11.770	51	111.5967	11.770	51	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CNS)	111.2946	3.101	19	111.2946	9.616	19	111.5967	11.770	51	111.5967	11.770	51	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CSS)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)(CSS)	112.6545	2.361	2	112.6545	5.574	2	111.5967	11.770	51	111.5967	11.770	51	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:2:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:C-2:H-1:H-1:	C-3:C-4:	C(CCHH)(SC)(H)2	C(CHHS)(CN)(H)2	S(CC[6a]C)(CCHH)	C(CCHH)(SC)(H)2	C(CHHS)(CN)(H)2	S(CC[6a]C)(CCHH)	113.3610	0.000	1	113.3610	0.000	1	113.3610	0.000	1	112.4305	2.874	14	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:2:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-3:C-4:	C(CHHO)(SC)(H)2	C(CHHS)(OC)(H)2	S(CC[6a]O)(CCHH)	C(CHHO)(SC)(H)2	C(CHHS)(OC)(H)2	S(CC[6a]O)(CCHH)	110.8753	1.258	3	110.8753	1.582	3	111.0517	1.179	4	112.4305	2.874	14	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:2:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-3:C-4:	C(CHHO)(SC)(H)2	C(CHHS)(OH)(H)2	S(CC[6]S)(CCHH)	C(CHHO)(SC)(H)2	C(CHHS)(OH)(H)2	S(CC[6]S)(CCHH)	111.5810	0.000	1	111.5810	0.000	1	111.0517	1.179	4	112.4305	2.874	14	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:2:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	C-3:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CC[3x6]O)(CCHH)	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CC[3x6]O)(CCHH)	113.0090	1.800	8	113.0090	3.238	8	112.9399	2.877	9	112.4305	2.874	14	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:2:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	C-3:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CC[6a]S)(CCHH)	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CC[6a]S)(CCHH)	112.3870	0.000	1	112.3870	0.000	1	112.9399	2.877	9	112.4305	2.874	14	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:	C(CHHO)(SC)(H)2	C(CHHS)(OC)(H)2	S(CCHH)(CCC)	C(CHHO)(SC)(H)2	C(CHHS)(OC)(H)2	S(CCHH)(CCC)	114.5125	0.288	2	114.5125	0.083	2	113.1976	3.255	9	112.9708	4.004	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:	C(CHHO)(SC)(H)2	C(CHHS)(OC)(H)2	S(CCHH)(CCS)	C(CHHO)(SC)(H)2	C(CHHS)(OC)(H)2	S(CCHH)(CCS)	113.4552	0.966	6	113.4552	0.932	6	113.1976	3.255	9	112.9708	4.004	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-3:	C(CHHO)(SC)(H)2	C(CHHS)(OH)(H)2	S(CCHH)(CCH)	C(CHHO)(SC)(H)2	C(CHHS)(OH)(H)2	S(CCHH)(CCH)	109.0220	0.000	1	109.0220	0.000	1	113.1976	3.255	9	112.9708	4.004	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:C-3:	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)(CCH)	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)(CCH)	108.2460	0.000	1	108.2460	0.000	1	112.6307	5.773	6	112.9708	4.004	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:C-3:	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)(CCN)	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)(CCN)	111.9530	0.000	1	111.9530	0.000	1	112.6307	5.773	6	112.9708	4.004	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:C-3:	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)(CCO)	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)(CCO)	113.9865	1.029	2	113.9865	1.059	2	112.6307	5.773	6	112.9708	4.004	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:C-3:	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)(CHN)	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)(CHN)	114.7230	0.000	1	114.7230	0.000	1	112.6307	5.773	6	112.9708	4.004	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:C-3:	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)(CNS)	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)(CNS)	112.8890	0.000	1	112.8890	0.000	1	112.6307	5.773	6	112.9708	4.004	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(SC)(H)2	C(CHHS)(CNO)(H)2	S(CCHH)(CCO)	C(CCHH)(SC)(H)2	C(CHHS)(CNO)(H)2	S(CCHH)(CCO)	113.2257	2.513	3	113.2257	6.317	3	112.6397	6.957	6	112.6306	5.798	7	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(SC)(H)2	C(CHHS)(COO)(H)2	S(CCHH)(CCC)	C(CCHH)(SC)(H)2	C(CHHS)(COO)(H)2	S(CCHH)(CCC)	108.3940	0.000	1	108.3940	0.000	1	112.6397	6.957	6	112.6306	5.798	7	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(SC)(H)2	C(CHHS)(COO)(H)2	S(CCHH)(CSS)	C(CCHH)(SC)(H)2	C(CHHS)(COO)(H)2	S(CCHH)(CSS)	113.8835	0.046	2	113.8835	0.002	2	112.6397	6.957	6	112.6306	5.798	7	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(SC)(H)2	C(CHHS)(NCC)(H)2	S(CCHH)(CCO)	C(CHHN)(SC)(H)2	C(CHHS)(NCC)(H)2	S(CCHH)(CCO)	112.5760	0.000	1	112.5760	0.000	1	112.5760	0.000	1	112.6306	5.798	7	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:3:3:1:	2:4:	C-4:S-2:H-1:H-1:	C-4:C-3:N-3:H-1:	S-2:C-4:	C(CCHN)(SS)(H)2	C(CHHS)(COO)(NCH)(H)	S(SC[6a])(CCHH)	C(CCHN)(SS)(H)2	C(CHHS)(COO)(NCH)(H)	S(SC[6a])(CCHH)	113.4290	0.000	1	113.4290	0.000	1	113.4290	0.000	1	113.4290	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	2:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	N-2:C-4:	C(CCHH)(SN)(H)2	C(CHHS)(CH3)(H)2	S(NN[6])(CCHH)	C(CCHH)(SN)(H)2	C(CHHS)(CH3)(H)2	S(NN[6])(CCHH)	108.2600	0.000	1	108.2600	0.000	1	108.2600	0.000	1	108.2600	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CC[6]S)(CCHH)	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CC[6]S)(CCHH)	109.9025	3.162	4	109.9025	9.997	4	111.8853	8.980	13	112.1614	8.295	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CC[6a]O)(CCHH)	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CC[6a]O)(CCHH)	113.6450	0.000	1	113.6450	0.000	1	111.8853	8.980	13	112.1614	8.295	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CC[6a]S)(CCHH)	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CC[6a]S)(CCHH)	109.4490	0.000	1	109.4490	0.000	1	111.8853	8.980	13	112.1614	8.295	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:	C(CCHH)(SC)(H)2	C(CHHS)(CH3)(H)2	S(CN[6]C)(CCHH)	C(CCHH)(SC)(H)2	C(CHHS)(CH3)(H)2	S(CN[6]C)(CCHH)	111.5943	2.528	3	111.5943	6.390	3	111.8853	8.980	13	112.1614	8.295	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CC[6a]C)(CCHH)	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CC[6a]C)(CCHH)	116.2855	0.491	2	116.2855	0.242	2	111.8853	8.980	13	112.1614	8.295	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:	C(CCHH)(SC)(H)2	C(CSiHH)(CHHS)(H)2	S(CC[6a]O)(CCHH)	C(CCHH)(SC)(H)2	C(CSiHH)(CHHS)(H)2	S(CC[6a]O)(CCHH)	112.2255	0.886	2	112.2255	0.785	2	111.8853	8.980	13	112.1614	8.295	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	C-4:N-4:H-1:H-1:	C-3:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NH3)(H)2	S(CN[5]O)(CCHH)	C(CHHN)(SC)(H)2	C(CHHS)(NH3)(H)2	S(CN[5]O)(CCHH)	114.6380	0.000	1	114.6380	0.000	1	114.6380	0.000	1	112.1614	8.295	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CC[5]HH)(SC[6a])(H)2	C(C[5]C[5]N[5]C)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CC[5]HH)(SC[6a])(H)2	C(C[5]C[5]N[5]C)(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	113.2740	0.000	1	113.2740	0.000	1	113.2740	0.000	1	112.1614	8.295	15	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-4:F-1:F-1:	C-4:C-3:	C(CCFF)(SC)(H)2	C(CHHS)2(F)2	S(CCHH)(CCS)	C(CCFF)(SC)(H)2	C(CHHS)2(F)2	S(CCHH)(CCS)	115.7908	1.298	4	115.7908	1.685	4	115.7908	1.685	4	112.8916	11.639	45	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:	C(CCHH)(SC)(H)2	C(CAsHH)(CHHS)(H)2	S(CCHH)(CCO)	C(CCHH)(SC)(H)2	C(CAsHH)(CHHS)(H)2	S(CCHH)(CCO)	113.2120	0.000	1	113.2120	0.000	1	112.6155	12.054	40	112.8916	11.639	45	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:	C(CCHH)(SC)(H)2	C(CCCH)(CHHS)(H)2	S(CCHH)(CCS)	C(CCHH)(SC)(H)2	C(CCCH)(CHHS)(H)2	S(CCHH)(CCS)	110.4790	4.322	2	110.4790	18.678	2	112.6155	12.054	40	112.8916	11.639	45	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CCC)	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CCC)	112.3850	5.325	2	112.3850	28.350	2	112.6155	12.054	40	112.8916	11.639	45	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CCH)	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CCH)	114.0318	0.462	4	114.0318	0.213	4	112.6155	12.054	40	112.8916	11.639	45	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CCN)	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CCN)	112.3270	3.588	2	112.3270	12.873	2	112.6155	12.054	40	112.8916	11.639	45	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CCS)	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CCS)	114.0290	3.431	5	114.0290	11.771	5	112.6155	12.054	40	112.8916	11.639	45	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CNN)	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CNN)	107.3697	1.040	4	107.3697	1.082	4	112.6155	12.054	40	112.8916	11.639	45	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CNS)	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CNS)	112.5152	2.310	9	112.5152	5.337	9	112.6155	12.054	40	112.8916	11.639	45	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CSS)	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CSS)	107.4900	0.686	2	107.4900	0.470	2	112.6155	12.054	40	112.8916	11.639	45	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:	C(CCHH)(SC)(H)2	C(CHHS)(CH3)(H)2	S(CCHH)(CNN)	C(CCHH)(SC)(H)2	C(CHHS)(CH3)(H)2	S(CCHH)(CNN)	108.0160	0.000	1	108.0160	0.000	1	112.6155	12.054	40	112.8916	11.639	45	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CCHH)(CCS)	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CCHH)(CCS)	116.2053	0.439	8	116.2053	0.193	8	112.6155	12.054	40	112.8916	11.639	45	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:C-3:	C(CHHN)(SC)(H)2	C(CHHS)(NH3)(H)2	S(CCHH)(CNN)	C(CHHN)(SC)(H)2	C(CHHS)(NH3)(H)2	S(CCHH)(CNN)	112.3410	0.000	1	112.3410	0.000	1	112.3410	0.000	1	112.8916	11.639	45	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:3:3:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-4:C-3:C-3:	C-4:C-3:	C(CC3)(SC)(H)2	C(CCHH)(CHHS)(CCH)(COO)	S(CCHH)(CCC)	C(CC3)(SC)(H)2	C(CCHH)(CHHS)(CCH)(COO)	S(CCHH)(CCC)	118.3140	0.000	1	118.3140	0.000	1	118.3140	0.000	1	118.3140	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:1:1:	4:4:4:4:	3:4:	C-4:S-2:H-1:H-1:	C[5]-4:C-4:C-4:C-4:	C[6a]-3:C-4:	C(CC[5]CC)(SC[6a])(H)2	C(C[5]C[5]O[5]H)(CHHS)(CH3)2	S(C[6a]C[6a]2)(CCHH)	C(CC[5]CC)(SC[6a])(H)2	C(C[5]C[5]O[5]H)(CHHS)(CH3)2	S(C[6a]C[6a]2)(CCHH)	113.2400	0.000	1	113.2400	0.000	1	113.2400	0.000	1	113.2400	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:2:1:	3:4:2:1:	3:4:	C-4:S-2:S-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:	C(CC[6a]HO)(SC[6a])(SC[6])(H)	C(C[6a]C[6a]2)(CHSS)(OH)(H)	S(C[6a]C[6a]2)(CCHS)	C(CC[6a]HO)(SC[6a])(SC[6])(H)	C(C[6a]C[6a]2)(CHSS)(OH)(H)	S(C[6a]C[6a]2)(CCHS)	107.5515	0.374	2	107.5515	0.140	2	107.5515	0.140	2	107.5515	0.140	2	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:2:1:	3:4:4:2:	3:4:	C-4:S-2:S-2:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:C-4:	C(CC[6a]CO)(SC[6a])(SC[6])(H)	C(C[6a]C[6a]2)(CHSS)(CH3)(OH)	S(C[6a]C[6a]2)(CCHS)	C(CC[6a]CO)(SC[6a])(SC[6])(H)	C(C[6a]C[6a]2)(CHSS)(CH3)(OH)	S(C[6a]C[6a]2)(CCHS)	108.9150	0.000	1	108.9150	0.000	1	108.9150	0.000	1	108.9150	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:2:1:	4:4:1:1:	3:4:	C-4:S-2:S-2:H-1:	C[6]-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CC[6]HH)(SC[6a])2(H)	C(C[6]C[5,6]O[6]H)(CHSS)(H)2	S(C[6a]C[6a]2)(CCHS)	C(CC[6]HH)(SC[6a])2(H)	C(C[6]C[5,6]O[6]H)(CHSS)(H)2	S(C[6a]C[6a]2)(CCHS)	111.1445	1.835	2	111.1445	3.367	2	111.1445	3.367	2	111.1445	3.367	2	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:2:3:	3:3:4:1:	3:4:	C-4:S-2:S-2:C-3:	C[6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C-4:	C(CC[6a]N[5]H)(SC[6a])2(CHO)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCSS)(H)	S(C[6a]C[6a]2)(CCCS)	C(CC[6a]N[5]H)(SC[6a])2(CHO)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCSS)(H)	S(C[6a]C[6a]2)(CCCS)	107.7302	6.861	4	107.7302	47.070	4	107.7302	47.070	4	107.7302	47.070	4	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:3:1:	3:4:3:1:	3:4:	C-4:S-2:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:	C(CC[6a]HN)(SC[6a])(CNO)(H)	C(C[6a]C[6a]2)(CCHS)(NCH)(H)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]HN)(SC[6a])(CNO)(H)	C(C[6a]C[6a]2)(CCHS)(NCH)(H)	S(C[6a]C[6a]2)(CCCH)	107.4950	0.000	1	107.4950	0.000	1	107.4950	0.000	1	107.4950	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:3:1:	3:4:4:1:	3:4:	C-4:S-2:C-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:	C(CC[6a]CH)(SC[6a])(CNO)(H)	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]CH)(SC[6a])(CNO)(H)	C(C[6a]C[6a]2)(CCHH)(CCHS)(H)	S(C[6a]C[6a]2)(CCCH)	107.9470	0.000	1	107.9470	0.000	1	107.9470	0.000	1	107.9470	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:4:1:	3:3:4:1:	3:4:	C-4:S-2:C-4:H-1:	C[6a]-3:B[5]-3:C-4:H-1:	C[6a]-3:C-4:	C(CC[6a]B[5]H)(SC[6a])(CCHH)(H)	C(C[6a]C[6a]2)(B[5]O[5]2)(CCHS)(H)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]B[5]H)(SC[6a])(CCHH)(H)	C(C[6a]C[6a]2)(B[5]O[5]2)(CCHS)(H)	S(C[6a]C[6a]2)(CCCH)	107.0970	0.000	1	107.0970	0.000	1	107.0970	0.000	1	105.9855	2.471	2	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:4:1:	3:3:4:1:	3:4:	C-4:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:	C(CC[6a]2H)(SC[6a])(CHHN)(H)	C(C[6a]C[6a]2)2(CCHS)(H)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]2H)(SC[6a])(CHHN)(H)	C(C[6a]C[6a]2)2(CCHS)(H)	S(C[6a]C[6a]2)(CCCH)	104.8740	0.000	1	104.8740	0.000	1	104.8740	0.000	1	105.9855	2.471	2	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:4:1:	3:4:3:1:	3:4:	C-4:S-2:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:C-4:	C(CC[6a]HN)(SC[6a])(CCHH)(H)	C(C[6a]C[6a]2)(CCHS)(NCS)(H)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]HN)(SC[6a])(CCHH)(H)	C(C[6a]C[6a]2)(CCHS)(NCS)(H)	S(C[6a]C[6a]2)(CCCH)	109.5350	0.000	1	109.5350	0.000	1	109.5350	0.000	1	109.5350	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:4:1:	3:4:4:1:	3:4:	C-4:S-2:C-4:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:	C(CC[6a]HN)(SC[6a])(CH3)(H)	C(C[6a]C[6a]2)(CCHS)(NHHS)(H)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]HN)(SC[6a])(CH3)(H)	C(C[6a]C[6a]2)(CCHS)(NHHS)(H)	S(C[6a]C[6a]2)(CCCH)	106.5840	0.000	1	106.5840	0.000	1	106.5840	0.000	1	105.8960	0.947	2	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:4:1:	3:4:4:1:	3:4:	C-4:S-2:C-4:H-1:	N[6]-3:C-4:C-4:H-1:	C[6a]-3:C-4:	C(CN[6]CH)(SC[6a])(CCHH)(H)	C(N[6]C[6]2)(CCHH)(CCHS)(H)	S(C[6a]C[6a]2)(CCCH)	C(CN[6]CH)(SC[6a])(CCHH)(H)	C(N[6]C[6]2)(CCHH)(CCHS)(H)	S(C[6a]C[6a]2)(CCCH)	105.2080	0.000	1	105.2080	0.000	1	105.2080	0.000	1	105.8960	0.947	2	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:4:1:	4:1:1:1:	3:4:	C-4:S-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(CC[6a]HN)(SC[6a])(CH3)(H)	C(CCHS)(H)3	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]HN)(SC[6a])(CH3)(H)	C(CCHS)(H)3	S(C[6a]C[6a]2)(CCCH)	110.9230	0.000	1	110.9230	0.000	1	110.9230	0.000	1	111.3410	0.349	2	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:4:1:	4:1:1:1:	3:4:	C[5]-4:S-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(C[5]C[5]2Fe)(SC[6a])(CH3)(H)	C(CC[5]HS)(H)3	S(C[6a]C[6a]2)(CC[5]CH)	C(C[5]C[5]2Fe)(SC[6a])(CH3)(H)	C(CC[5]HS)(H)3	S(C[6a]C[6a]2)(CC[5]CH)	111.7590	0.000	1	111.7590	0.000	1	111.7590	0.000	1	111.3410	0.349	2	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:4:1:	4:3:1:1:	3:4:	C-4:S-2:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:C-4:	C(CC[6a]2H)(SC[6a])(CHHN)(H)	C(CCHS)(NHS)(H)2	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]2H)(SC[6a])(CHHN)(H)	C(CCHS)(NHS)(H)2	S(C[6a]C[6a]2)(CCCH)	110.5640	0.000	1	110.5640	0.000	1	110.5640	0.000	1	110.5640	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:4:1:	4:4:1:1:	3:4:	C-4:S-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CC[6a]B[5]H)(SC[6a])(CCHH)(H)	C(CC[6a]HH)(CCHS)(H)2	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]B[5]H)(SC[6a])(CCHH)(H)	C(CC[6a]HH)(CCHS)(H)2	S(C[6a]C[6a]2)(CCCH)	109.9380	0.000	1	109.9380	0.000	1	110.0837	3.962	3	110.9030	2.733	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:4:1:	4:4:1:1:	3:4:	C-4:S-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CC[6a]HN)(SC[6a])(CCHH)(H)	C(CCHH)(CCHS)(H)2	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]HN)(SC[6a])(CCHH)(H)	C(CCHH)(CCHS)(H)2	S(C[6a]C[6a]2)(CCCH)	108.1700	0.000	1	108.1700	0.000	1	110.0837	3.962	3	110.9030	2.733	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:4:1:	4:4:1:1:	3:4:	C-4:S-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CN[6]CH)(SC[6a])(CCHH)(H)	C(CCHH)(CCHS)(H)2	S(C[6a]C[6a]2)(CCCH)	C(CN[6]CH)(SC[6a])(CCHH)(H)	C(CCHH)(CCHS)(H)2	S(C[6a]C[6a]2)(CCCH)	112.1430	0.000	1	112.1430	0.000	1	110.0837	3.962	3	110.9030	2.733	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:4:1:	4:4:1:1:	3:4:	C-4:S-2:Si-4:H-1:	C[3]-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CC[3]HH)(SC[6a])(SiC3)(H)	C(C[3]C[3]O[3]H)(CSiHS)(H)2	S(C[6a]C[6a]2)(CSiCH)	C(CC[3]HH)(SC[6a])(SiC3)(H)	C(C[3]C[3]O[3]H)(CSiHS)(H)2	S(C[6a]C[6a]2)(CSiCH)	112.3060	0.000	1	112.3060	0.000	1	112.3060	0.000	1	110.9030	2.733	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:4:1:	4:4:1:1:	3:4:	C[5]-4:S-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(SC[6a])(CCHH)(H)	C(CC[5]HH)(CC[5]HS)(H)2	S(C[6a]C[6a]2)(CC[5]CH)	C(C[5]C[5]O[5]H)(SC[6a])(CCHH)(H)	C(CC[5]HH)(CC[5]HS)(H)2	S(C[6a]C[6a]2)(CC[5]CH)	112.2060	0.000	1	112.2060	0.000	1	112.2060	0.000	1	110.9030	2.733	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:4:1:	4:4:1:1:	3:4:	P-4:S-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(PC[6a]CO)(SC[6a])(CCHH)(H)	C(CHPS)(CC3)(H)2	S(C[6a]C[6a]N[6a])(CCHP)	C(PC[6a]CO)(SC[6a])(CCHH)(H)	C(CHPS)(CC3)(H)2	S(C[6a]C[6a]N[6a])(CCHP)	110.6550	0.000	1	110.6550	0.000	1	110.6550	0.000	1	110.9030	2.733	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:4:1:	4:4:4:1:	3:4:	C-4:S-2:Si-4:H-1:	C[3]-4:C-4:C-4:H-1:	C[6a]-3:C-4:	C(CC[3]CH)(SC[6a])(SiC3)(H)	C(C[3]C[3]O[3]H)(CSiHS)(CH3)(H)	S(C[6a]C[6a]2)(CSiCH)	C(CC[3]CH)(SC[6a])(SiC3)(H)	C(C[3]C[3]O[3]H)(CSiHS)(CH3)(H)	S(C[6a]C[6a]2)(CSiCH)	113.6640	0.000	1	113.6640	0.000	1	113.6640	0.000	1	113.6640	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:2:4:4:	4:1:1:1:	3:4:	C[5]-4:S-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(SC[6a])(CH3)2	C(CC[5]CS)(H)3	S(C[6a]C[6a]2)(CC[5]CC)	C(C[5]C[5]N[5]H)(SC[6a])(CH3)2	C(CC[5]CS)(H)3	S(C[6a]C[6a]2)(CC[5]CC)	110.3902	0.921	6	110.3902	0.848	6	110.3902	0.848	6	110.3902	0.848	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:3:2:1:	3:4:1:1:	3:4:	C-4:C-3:S-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C-3:C-4:	C(CN[5a]HH)(CC[6a]O)(SC)(H)	C(N[5a]C[5a]N[5a])(CCHS)(H)2	S(CN[6]S)(CCCH)	C(CN[5a]HH)(CC[6a]O)(SC)(H)	C(N[5a]C[5a]N[5a])(CCHS)(H)2	S(CN[6]S)(CCCH)	108.3060	0.000	1	108.3060	0.000	1	108.3060	0.000	1	108.3060	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:3:2:1:	3:4:1:1:	4:3:	C-4:C-3:S-2:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:	C(CN[5a]HH)(CCO)(SC)(H)	C(N[5a]C[5a]N[5a])(CCHS)(H)2	S(CCCH)(CNS)	C(CN[5a]HH)(CCO)(SC)(H)	C(N[5a]C[5a]N[5a])(CCHS)(H)2	S(CCCH)(CNS)	109.2200	0.000	1	109.2200	0.000	1	109.2200	0.000	1	109.2200	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:3:2:1:	3:4:4:1:	3:4:	C-4:C-3:S-2:H-1:	C[6a]-3:C-4:N-4:H-1:	C[6a]-3:C-4:	C(CC[6a]HN)(CC[6a]O)(SC[6a])(H)	C(C[6a]C[6a]2)(CCHS)(NHHS)(H)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]HN)(CC[6a]O)(SC[6a])(H)	C(C[6a]C[6a]2)(CCHS)(NHHS)(H)	S(C[6a]C[6a]2)(CCCH)	112.5950	0.000	1	112.5950	0.000	1	112.5950	0.000	1	112.5950	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:3:2:1:	4:1:1:1:	4:3:	C-4:C-3:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(CCH)(SC)(H)	C(CCHS)(H)3	S(CCCH)(CCO)	C(CH3)(CCH)(SC)(H)	C(CCHS)(H)3	S(CCCH)(CCO)	111.5750	0.000	1	111.5750	0.000	1	109.3225	10.148	2	109.3225	10.148	2	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:3:2:1:	4:1:1:1:	4:3:	C-4:C-3:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(COO)(SC)(H)	C(CCHS)(H)3	S(CCCH)(CSS)	C(CH3)(COO)(SC)(H)	C(CCHS)(H)3	S(CCCH)(CSS)	107.0700	0.000	1	107.0700	0.000	1	109.3225	10.148	2	109.3225	10.148	2	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:3:2:1:	4:4:1:1:	3:4:	C-4:C-3:S-2:H-1:	C-4:C-4:H-1:H-1:	C-3:C-4:	C(CCHH)(CNO)(SC)(H)	C(CCHH)(CCHS)(H)2	S(CN[5]S)(CCCH)	C(CCHH)(CNO)(SC)(H)	C(CCHH)(CCHS)(H)2	S(CN[5]S)(CCCH)	112.8180	0.000	1	112.8180	0.000	1	112.8180	0.000	1	112.8180	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:3:2:1:	4:4:1:1:	4:3:	C-4:C-3:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:	C(CCHH)(CNO)(SC)(H)	C(CCHH)(CCHS)(H)2	S(CCCH)(CNS)	C(CCHH)(CNO)(SC)(H)	C(CCHH)(CCHS)(H)2	S(CCCH)(CNS)	113.6225	0.607	2	113.6225	0.369	2	113.6225	0.369	2	113.6225	0.369	2	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:3:3:2:	3:4:1:1:	4:3:	C-4:C-3:C-3:S-2:	C[6a]-3:C-4:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(COO)2(SC)	C(C[6a]C[6a]2)(CCCS)(H)2	S(CC3)(CCO)	C(CC[6a]HH)(COO)2(SC)	C(C[6a]C[6a]2)(CCCS)(H)2	S(CC3)(CCO)	114.2670	0.000	1	114.2670	0.000	1	114.2670	0.000	1	114.2670	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:2:1:	4:1:1:1:	4:3:	C-4:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CCHH)(CH3)(SC)(H)	C(CCHS)(H)3	S(CCCH)(CCS)	C(CCHH)(CH3)(SC)(H)	C(CCHS)(H)3	S(CCCH)(CCS)	109.1268	3.044	8	109.1268	9.265	8	109.0553	7.254	14	109.0553	7.254	14	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:2:1:	4:1:1:1:	4:3:	C-4:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)2(SC)(H)	C(CCHS)(H)3	S(CCCH)(CCH)	C(CH3)2(SC)(H)	C(CCHS)(H)3	S(CCCH)(CCH)	109.0475	1.917	2	109.0475	3.675	2	109.0553	7.254	14	109.0553	7.254	14	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:2:1:	4:1:1:1:	4:3:	C-4:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)2(SC)(H)	C(CCHS)(H)3	S(CCCH)(CCO)	C(CH3)2(SC)(H)	C(CCHS)(H)3	S(CCCH)(CCO)	109.0110	3.456	2	109.0110	11.946	2	109.0553	7.254	14	109.0553	7.254	14	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:2:1:	4:1:1:1:	4:3:	C-4:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)2(SC)(H)	C(CCHS)(H)3	S(CCCH)(CCS)	C(CH3)2(SC)(H)	C(CCHS)(H)3	S(CCCH)(CCS)	108.8215	3.697	2	108.8215	13.671	2	109.0553	7.254	14	109.0553	7.254	14	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:2:1:	4:4:1:1:	4:3:	C-4:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:	C(CCHH)(CH3)(SC)(H)	C(CCHS)2(H)2	S(CCCH)(CCS)	C(CCHH)(CH3)(SC)(H)	C(CCHS)2(H)2	S(CCCH)(CCS)	113.8404	0.444	8	113.8404	0.197	8	113.8404	0.197	8	112.8199	4.302	11	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:2:1:	4:4:1:1:	4:3:	C[4]-4:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:	C(C[4]C[4]2H)(CCHH)(SC)(H)	C(CC[4]HS)(CCHH)(H)2	S(CC[4]CH)(CNS)	C(C[4]C[4]2H)(CCHH)(SC)(H)	C(CC[4]HS)(CCHH)(H)2	S(CC[4]CH)(CNS)	112.7290	0.000	1	112.7290	0.000	1	112.7290	0.000	1	112.8199	4.302	11	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:2:1:	4:4:1:1:	4:3:	C[5]-4:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:	C(C[5]C[5]N[5]H)(CCHH)(SC)(H)	C(CC[5]HS)(CH3)(H)2	S(CC[5]CH)(CN[5]O)	C(C[5]C[5]N[5]H)(CCHH)(SC)(H)	C(CC[5]HS)(CH3)(H)2	S(CC[5]CH)(CN[5]O)	108.1860	0.000	1	108.1860	0.000	1	108.1860	0.000	1	112.8199	4.302	11	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:2:1:	4:4:1:1:	4:3:	C[6]-4:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-3:	C(C[6]C[6]2H)(CCHH)(SC)(H)	C(CC[6]HH)(CC[6]HS)(H)2	S(CC[6]CH)(CNS)	C(C[6]C[6]2H)(CCHH)(SC)(H)	C(CC[6]HH)(CC[6]HS)(H)2	S(CC[6]CH)(CNS)	109.3810	0.000	1	109.3810	0.000	1	109.3810	0.000	1	112.8199	4.302	11	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:3:2:	4:1:1:1:	4:3:	C-4:C-4:C-3:S-2:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)2(COO)(SC)	C(CCCS)(H)3	S(CC3)(CSS)	C(CH3)2(COO)(SC)	C(CCCS)(H)3	S(CC3)(CSS)	107.2140	4.274	6	107.2140	18.264	6	107.2140	18.264	6	107.2140	18.264	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:4:2:	4:1:1:1:	3:4:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	Ge-3:C-4:	C(CHHN)(CH3)2(SGe)	C(CCCS)(H)3	S(GeSS)(CC3)	C(CHHN)(CH3)2(SGe)	C(CCCS)(H)3	S(GeSS)(CC3)	108.1805	1.041	4	108.1805	1.084	4	108.1107	0.534	12	108.1107	0.534	12	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:4:2:	4:1:1:1:	3:4:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	Ge-3:C-4:	C(CHHN)(CH3)2(SGe)	C(CCCS)(H)3	S(GeSeS)(CC3)	C(CHHN)(CH3)2(SGe)	C(CCCS)(H)3	S(GeSeS)(CC3)	108.0807	0.852	4	108.0807	0.726	4	108.1107	0.534	12	108.1107	0.534	12	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:4:2:	4:1:1:1:	3:4:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	Ge-3:C-4:	C(CHHN)(CH3)2(SGe)	C(CCCS)(H)3	S(GeTeS)(CC3)	C(CHHN)(CH3)2(SGe)	C(CCCS)(H)3	S(GeTeS)(CC3)	108.0708	0.371	4	108.0708	0.138	4	108.1107	0.534	12	108.1107	0.534	12	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:4:2:	4:1:1:1:	4:3:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)3(SC)	C(CCCS)(H)3	S(CC3)(CCN)	C(CH3)3(SC)	C(CCCS)(H)3	S(CC3)(CCN)	107.8353	5.305	3	107.8353	28.142	3	107.5236	17.322	28	107.5236	17.322	28	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:4:2:	4:1:1:1:	4:3:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:C-3:	C(CH3)3(SC)	C(CCCS)(H)3	S(CC3)(CCO)	C(CH3)3(SC)	C(CCCS)(H)3	S(CC3)(CCO)	107.4862	4.139	25	107.4862	17.129	25	107.5236	17.322	28	107.5236	17.322	28	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:4:2:	4:3:1:1:	3:4:	C-4:C-4:C-4:S-2:	C-4:N-3:H-1:H-1:	Ge-3:C-4:	C(CHHN)(CH3)2(SGe)	C(CCCS)(NCC)(H)2	S(GeSS)(CC3)	C(CHHN)(CH3)2(SGe)	C(CCCS)(NCC)(H)2	S(GeSS)(CC3)	111.0840	0.605	2	111.0840	0.366	2	111.0010	0.335	6	111.0010	0.335	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:4:2:	4:3:1:1:	3:4:	C-4:C-4:C-4:S-2:	C-4:N-3:H-1:H-1:	Ge-3:C-4:	C(CHHN)(CH3)2(SGe)	C(CCCS)(NCC)(H)2	S(GeSeS)(CC3)	C(CHHN)(CH3)2(SGe)	C(CCCS)(NCC)(H)2	S(GeSeS)(CC3)	111.2005	0.735	2	111.2005	0.540	2	111.0010	0.335	6	111.0010	0.335	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	4:4:4:2:	4:3:1:1:	3:4:	C-4:C-4:C-4:S-2:	C-4:N-3:H-1:H-1:	Ge-3:C-4:	C(CHHN)(CH3)2(SGe)	C(CCCS)(NCC)(H)2	S(GeTeS)(CC3)	C(CHHN)(CH3)2(SGe)	C(CCCS)(NCC)(H)2	S(GeTeS)(CC3)	110.7185	0.718	2	110.7185	0.515	2	111.0010	0.335	6	111.0010	0.335	6	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP2_SP3	C	C	S	6:2:4:1:	4:4:1:1:	4:3:	B[5x3,5x5,20x6]-6:S-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C-4:C[6a]-3:	C(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(SC[6a])(CCHH)(H)	C(CB[5x3,5x5,20x6]HS)(CCHH)(H)2	S(CB[5x3,5x5,20x6]CH)(C[6a]C[6a]2)	C(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(SC[6a])(CCHH)(H)	C(CB[5x3,5x5,20x6]HS)(CCHH)(H)2	S(CB[5x3,5x5,20x6]CH)(C[6a]C[6a]2)	111.7370	0.000	1	111.7370	0.000	1	111.7370	0.000	1	111.7370	0.000	1	111.2629	11.642	1103	111.2629	11.642	1103
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	2:4:1:1:	4:4:	S-2:C-4:H-1:H-1:	O-2:C-4:H-1:H-1:	C[6]-4:C-4:	C(SC[6])(CHHO)(H)2	C(OC[6])(CHHS)(H)2	S(C[6]C[5,6]C[6]H)(CCHH)	C(SC[6])(CHHO)(H)2	C(OC[6])(CHHS)(H)2	S(C[6]C[5,6]C[6]H)(CCHH)	112.3650	0.000	1	112.3650	0.000	1	112.3650	0.000	1	114.2030	6.756	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	2:4:1:1:	4:4:	S-2:C-4:H-1:H-1:	S-2:C-4:H-1:H-1:	C[4]-4:C-4:	C(SC[4])(CHHS)(H)2	C(SC[5])(CHHS)(H)2	S(C[4]C[4,5]C[4]C)(CCHH)	C(SC[4])(CHHS)(H)2	C(SC[5])(CHHS)(H)2	S(C[4]C[4,5]C[4]C)(CCHH)	116.0410	0.000	1	116.0410	0.000	1	116.0410	0.000	1	114.2030	6.756	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	3:4:1:1:	6:4:	S-2:C-4:H-1:H-1:	P-3:C-4:H-1:H-1:	B[5x3,5x5,20x6]-6:C-4:	C(SB[5x3,5x5,20x6])(CHHP)(H)2	C(PC[6a]2)(CHHS)(H)2	S(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCHH)	C(SB[5x3,5x5,20x6])(CHHP)(H)2	C(PC[6a]2)(CHHS)(H)2	S(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCHH)	110.1300	0.392	2	110.1300	0.153	2	110.1300	0.153	2	110.1300	0.153	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:1:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-4:C-4:	C(SC[5,6])(CH3)(H)2	C(CHHS)(H)3	S(C[5,6]C[5,6]C[5]C[6])(CCHH)	C(SC[5,6])(CH3)(H)2	C(CHHS)(H)3	S(C[5,6]C[5,6]C[5]C[6])(CCHH)	109.6335	2.998	4	109.6335	8.989	4	109.6335	8.989	4	110.4203	11.559	23	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:1:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:	C(SC[5])(CH3)(H)2	C(CHHS)(H)3	S(C[5]C[5,5,6]C[5]H)(CCHH)	C(SC[5])(CH3)(H)2	C(CHHS)(H)3	S(C[5]C[5,5,6]C[5]H)(CCHH)	108.2890	0.000	1	108.2890	0.000	1	110.3423	12.416	3	110.4203	11.559	23	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:1:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:	C(SC[5])(CH3)(H)2	C(CHHS)(H)3	S(C[5]C[5,5]O[5]H)(CCHH)	C(SC[5])(CH3)(H)2	C(CHHS)(H)3	S(C[5]C[5,5]O[5]H)(CCHH)	114.4110	0.000	1	114.4110	0.000	1	110.3423	12.416	3	110.4203	11.559	23	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:1:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:	C(SC[5])(CH3)(H)2	C(CHHS)(H)3	S(C[5]C[5]2H)(CCHH)	C(SC[5])(CH3)(H)2	C(CHHS)(H)3	S(C[5]C[5]2H)(CCHH)	108.3270	0.000	1	108.3270	0.000	1	110.3423	12.416	3	110.4203	11.559	23	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:1:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]C[5,6]O[6]H)(CCHH)	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]C[5,6]O[6]H)(CCHH)	101.5060	0.000	1	101.5060	0.000	1	110.7089	15.256	14	110.4203	11.559	23	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:1:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]C[6,6a]C[6]H)(CCHH)	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]C[6,6a]C[6]H)(CCHH)	113.8885	0.059	2	113.8885	0.003	2	110.7089	15.256	14	110.4203	11.559	23	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:1:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]C[6]2Cr)(CCHH)	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]C[6]2Cr)(CCHH)	114.5240	0.595	2	114.5240	0.354	2	110.7089	15.256	14	110.4203	11.559	23	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:1:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]C[6]3)(CCHH)	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]C[6]3)(CCHH)	107.9580	0.014	2	107.9580	0.000	2	110.7089	15.256	14	110.4203	11.559	23	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:1:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]C[6]O[6]H)(CCHH)	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]C[6]O[6]H)(CCHH)	111.1423	2.971	6	111.1423	8.826	6	110.7089	15.256	14	110.4203	11.559	23	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:1:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]C[6]S[6]C)(CCHH)	C(SC[6])(CH3)(H)2	C(CHHS)(H)3	S(C[6]C[6]S[6]C)(CCHH)	108.8230	0.000	1	108.8230	0.000	1	110.7089	15.256	14	110.4203	11.559	23	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:1:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	Ge[4]-4:C-4:	C(SGe[4])(CH3)(H)2	C(CHHS)(H)3	S(Ge[4]N[4]2S)(CCHH)	C(SGe[4])(CH3)(H)2	C(CHHS)(H)3	S(Ge[4]N[4]2S)(CCHH)	110.0910	0.535	2	110.0910	0.286	2	110.0910	0.286	2	110.4203	11.559	23	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:2:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:S-2:H-1:H-1:	C[5]-4:C-4:	C(SC[5])(CHHS)(H)2	C(CHHS)(SC)(H)2	S(C[5]C[5,6a]C[6a]C[5])(CCHH)	C(SC[5])(CHHS)(H)2	C(CHHS)(SC)(H)2	S(C[5]C[5,6a]C[6a]C[5])(CCHH)	112.8470	0.000	1	112.8470	0.000	1	112.8470	0.000	1	110.3454	4.129	5	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:2:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:S-2:H-1:H-1:	C[6,6]-4:C-4:	C(SC[6,6])(CHHS)(H)2	C(CHHS)(SC)(H)2	S(C[6,6]C[3x6]2S)(CCHH)	C(SC[6,6])(CHHS)(H)2	C(CHHS)(SC)(H)2	S(C[6,6]C[3x6]2S)(CCHH)	109.7200	1.702	4	109.7200	2.897	4	109.7200	2.897	4	110.3454	4.129	5	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:3:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:	C(SC[6])(CCHH)(H)2	C(CHHS)(CCO)(H)2	S(C[6]C[6a]C[6]2)(CCHH)	C(SC[6])(CCHH)(H)2	C(CHHS)(CCO)(H)2	S(C[6]C[6a]C[6]2)(CCHH)	109.5260	0.000	1	109.5260	0.000	1	113.2320	5.586	5	113.4378	4.723	6	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:3:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:	C(SC[6])(CCHH)(H)2	C(CHHS)(COO)(H)2	S(C[6]C[6,6a]2H)(CCHH)	C(SC[6])(CCHH)(H)2	C(CHHS)(COO)(H)2	S(C[6]C[6,6a]2H)(CCHH)	114.9015	1.619	2	114.9015	2.620	2	113.2320	5.586	5	113.4378	4.723	6	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:3:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-4:	C(SC[6])(CCHH)(H)2	C(CHHS)(COO)(H)2	S(C[6]C[6,6a]C[6]H)(CCHH)	C(SC[6])(CCHH)(H)2	C(CHHS)(COO)(H)2	S(C[6]C[6,6a]C[6]H)(CCHH)	113.4155	0.589	2	113.4155	0.347	2	113.2320	5.586	5	113.4378	4.723	6	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:3:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	In[5]-4:C-4:	C(SIn[5])(CHHN)(H)2	C(CHHS)(NCC)(H)2	S(In[5]N[5]S[5]Cl)(CCHH)	C(SIn[5])(CHHN)(H)2	C(CHHS)(NCC)(H)2	S(In[5]N[5]S[5]Cl)(CCHH)	114.4670	0.000	1	114.4670	0.000	1	114.4670	0.000	1	113.4378	4.723	6	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:4:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,6]-4:C-4:	C(SC[5,6])(CCHH)(H)2	C(CHHS)2(H)2	S(C[5,6]O[5,6]C[5]C[6])(CCHH)	C(SC[5,6])(CCHH)(H)2	C(CHHS)2(H)2	S(C[5,6]O[5,6]C[5]C[6])(CCHH)	114.9220	0.000	1	114.9220	0.000	1	114.9220	0.000	1	110.9714	14.499	25	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:4:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:	C(SC[5])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[5]C[5,6a]N[5]H)(CCHH)	C(SC[5])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[5]C[5,6a]N[5]H)(CCHH)	111.7820	0.000	1	111.7820	0.000	1	113.6587	12.441	10	110.9714	14.499	25	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:4:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:	C(SC[5])(CCHH)(H)2	C(CHHS)2(H)2	S(C[5]C[5,6a]C[6a]C[5])(CCHH)	C(SC[5])(CCHH)(H)2	C(CHHS)2(H)2	S(C[5]C[5,6a]C[6a]C[5])(CCHH)	112.5210	0.000	1	112.5210	0.000	1	113.6587	12.441	10	110.9714	14.499	25	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:4:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:	C(SC[5])(CCHH)(H)2	C(CHHS)2(H)2	S(C[5]C[5,6a]N[5]H)(CCHH)	C(SC[5])(CCHH)(H)2	C(CHHS)2(H)2	S(C[5]C[5,6a]N[5]H)(CCHH)	114.0355	3.892	8	114.0355	15.146	8	113.6587	12.441	10	110.9714	14.499	25	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:4:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:	C(SC[6])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[6]C[6]2Ru)(CCHH)	C(SC[6])(CCHH)(H)2	C(CHHS)(CH3)(H)2	S(C[6]C[6]2Ru)(CCHH)	107.8429	0.861	12	107.8429	0.742	12	108.3405	3.899	13	110.9714	14.499	25	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:4:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:	C(SC[6])(CCHH)(H)2	C(CHHS)2(H)2	S(C[6]C[5,6]C[6,6]H)(CCHH)	C(SC[6])(CCHH)(H)2	C(CHHS)2(H)2	S(C[6]C[5,6]C[6,6]H)(CCHH)	114.3120	0.000	1	114.3120	0.000	1	108.3405	3.899	13	110.9714	14.499	25	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:1:1:	4:4:1:1:	4:4:	S-2:C-4:H-1:H-1:	C-4:Si-4:H-1:H-1:	C[5,6]-4:C-4:	C(SC[5,6])(CSiHH)(H)2	C(CHHS)(SiC3)(H)2	S(C[5,6]N[5,6]C[5]C[6])(CCHH)	C(SC[5,6])(CSiHH)(H)2	C(CHHS)(SiC3)(H)2	S(C[5,6]N[5,6]C[5]C[6])(CCHH)	114.3490	0.000	1	114.3490	0.000	1	114.3490	0.000	1	110.9714	14.499	25	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:3:1:	4:1:1:1:	4:4:	S-2:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:	C(SC[5])(CH3)(CNO)(H)	C(CCHS)(H)3	S(C[5]C[5,6a]C[5]2)(CCCH)	C(SC[5])(CH3)(CNO)(H)	C(CCHS)(H)3	S(C[5]C[5,6a]C[5]2)(CCCH)	110.3880	0.000	1	110.3880	0.000	1	110.3880	0.000	1	110.3880	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:3:1:	4:4:3:1:	3:4:	S-2:C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N[5]-3:C-4:	C(SN[5])(CCHN)(CCH)(H)	C(CCCH)(CCHS)(NCH)(H)	S(N[5]C[5]2)(CCCH)	C(SN[5])(CCHN)(CCH)(H)	C(CCCH)(CCHS)(NCH)(H)	S(N[5]C[5]2)(CCCH)	106.0670	0.000	1	106.0670	0.000	1	106.0670	0.000	1	106.0670	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:4:1:	4:1:1:1:	3:4:	S-2:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5]-3:C-4:	C(SN[5])(CH3)2(H)	C(CCHS)(H)3	S(N[5]C[5]2)(CCCH)	C(SN[5])(CH3)2(H)	C(CCHS)(H)3	S(N[5]C[5]2)(CCCH)	108.5095	4.512	2	108.5095	20.359	2	108.5095	20.359	2	108.5095	20.359	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:4:1:	4:1:1:1:	4:4:	S-2:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5,6]-4:C-4:	C(SC[5,6])(CH3)2(H)	C(CCHS)(H)3	S(C[5,6]C[6,6a]C[5,6]N[5])(CCCH)	C(SC[5,6])(CH3)2(H)	C(CCHS)(H)3	S(C[5,6]C[6,6a]C[5,6]N[5])(CCCH)	108.4740	3.981	2	108.4740	15.848	2	108.4740	15.848	2	108.6771	22.878	18	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:4:1:	4:1:1:1:	4:4:	S-2:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:	C(SC[5])(CH3)2(H)	C(CCHS)(H)3	S(C[5]C[5,6a]N[5]H)(CCCH)	C(SC[5])(CH3)2(H)	C(CCHS)(H)3	S(C[5]C[5,6a]N[5]H)(CCCH)	110.9135	4.997	2	110.9135	24.971	2	108.7025	24.866	16	108.6771	22.878	18	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:4:1:	4:1:1:1:	4:4:	S-2:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:	C(SC[5])(CH3)2(H)	C(CCHS)(H)3	S(C[5]C[5]2Fe)(CCCH)	C(SC[5])(CH3)2(H)	C(CCHS)(H)3	S(C[5]C[5]2Fe)(CCCH)	108.3867	5.090	14	108.3867	25.911	14	108.7025	24.866	16	108.6771	22.878	18	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:4:1:	4:1:1:1:	5:4:	S-2:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[3x3,3x5,12x6]-5:C-4:	C(SC[3x3,3x5,12x6])(CH3)2(H)	C(CCHS)(H)3	S(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CCCH)	C(SC[3x3,3x5,12x6])(CH3)2(H)	C(CCHS)(H)3	S(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CCCH)	110.5095	3.724	2	110.5095	13.871	2	110.5095	13.871	2	110.5095	13.871	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:4:4:	4:1:1:1:	4:4:	S-2:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[3x6]-4:C-4:	C(SC[3x6])(CH3)3	C(CCCS)(H)3	S(C[3x6]C[6,6,6a]3)(CC3)	C(SC[3x6])(CH3)3	C(CCCS)(H)3	S(C[3x6]C[6,6,6a]3)(CC3)	109.0740	5.104	6	109.0740	26.049	6	109.0740	26.049	6	108.8613	26.417	12	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	2:4:4:4:	4:1:1:1:	4:4:	S-2:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:	C(SC[5])(CH3)3	C(CCCS)(H)3	S(C[5]C[5]2C)(CC3)	C(SC[5])(CH3)3	C(CCCS)(H)3	S(C[5]C[5]2C)(CC3)	108.6487	5.653	6	108.6487	31.959	6	108.6487	31.959	6	108.8613	26.417	12	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:2:4:1:	4:1:1:1:	4:4:	C[6a]-3:S-2:C-4:H-1:	C-4:F-1:F-1:F-1:	C[6]-4:C-4:	C(C[6a]C[6a]2)(SC[6])(CF3)(H)	C(CC[6a]HS)(F)3	S(C[6]C[6]O[6]H)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6])(CF3)(H)	C(CC[6a]HS)(F)3	S(C[6]C[6]O[6]H)(CC[6a]CH)	109.2450	0.000	1	109.2450	0.000	1	109.2450	0.000	1	109.2450	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:2:4:1:	4:3:1:1:	4:4:	C[6a]-3:S-2:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6]-4:C-4:	C(C[6a]C[6a]2)(SC[6])(CHHN)(H)	C(CC[6a]HS)(NOO)(H)2	S(C[6]C[6a]C[6]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6])(CHHN)(H)	C(CC[6a]HS)(NOO)(H)2	S(C[6]C[6a]C[6]2)(CC[6a]CH)	109.8520	0.000	1	109.8520	0.000	1	109.8520	0.000	1	109.8520	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:3:4:2:	3:4:1:1:	4:1:	C[6a]-3:C[6a]-3:C-4:S-2:	C[6a]-3:C-4:H-1:H-1:	C-4:H-1:	C(C[6a]C[6a]2)2(CC[6a]HH)(SH)	C(C[6a]C[6a]2)(CC[6a]2S)(H)2	S(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]HH)(SH)	C(C[6a]C[6a]2)(CC[6a]2S)(H)2	S(CC[6a]2C)(H)	108.8510	0.000	1	108.8510	0.000	1	108.8510	0.000	1	108.8510	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:3:4:2:	4:2:1:1:	4:4:	C[5a]-3:C[6a]-3:C-4:S-2:	C-4:S-2:H-1:H-1:	C-4:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHS)(SC)	C(CC[5a]C[6a]S)(SC)(H)2	S(CC[5a]C[6a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHS)(SC)	C(CC[5a]C[6a]S)(SC)(H)2	S(CC[5a]C[6a]C)(CCHH)	112.9790	0.595	2	112.9790	0.354	2	112.9790	0.354	2	112.9790	0.354	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	3:4:1:1:	4:2:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(H)2	S(CC[6a]CH)(CN)	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(H)2	S(CC[6a]CH)(CN)	107.5010	0.000	1	107.5010	0.000	1	107.5010	0.000	1	107.5010	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	3:4:1:1:	4:4:	C-3:C-4:S-2:H-1:	C-3:C-4:H-1:H-1:	C-4:C-4:	C(CC[6a]O)(CCHH)(SC)(H)	C(CC[6a]O)(CCHS)(H)2	S(CCCH)(CH3)	C(CC[6a]O)(CCHH)(SC)(H)	C(CC[6a]O)(CCHS)(H)2	S(CCCH)(CH3)	113.1860	0.000	1	113.1860	0.000	1	113.1860	0.000	1	109.7100	24.165	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	3:4:1:1:	4:4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(H)2	S(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(H)2	S(CC[6a]CH)(CH3)	106.2340	0.000	1	106.2340	0.000	1	106.2340	0.000	1	109.7100	24.165	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	4:1:1:1:	4:2:	N[5a]-3:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:S-2:	C(N[5a]C[5a,6a]C[5a])(CH3)(SS)(H)	C(CN[5a]HS)(H)3	S(CN[5a]CH)(SC)	C(N[5a]C[5a,6a]C[5a])(CH3)(SS)(H)	C(CN[5a]HS)(H)3	S(CN[5a]CH)(SC)	108.7880	0.000	1	108.7880	0.000	1	108.7880	0.000	1	108.7880	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	4:1:1:1:	4:4:	C-3:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CC[5]O)(CH3)(SC)(H)	C(CCHS)(H)3	S(CCCH)(CH3)	C(CC[5]O)(CH3)(SC)(H)	C(CCHS)(H)3	S(CCCH)(CH3)	113.1360	0.000	1	113.1360	0.000	1	113.1360	0.000	1	110.2520	7.880	4	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	4:1:1:1:	4:4:	C[6a]-3:C-4:S-2:H-1:	C-4:F-1:F-1:F-1:	C-4:C-4:	C(C[6a]C[6a]2)(CF3)(SC)(H)	C(CC[6a]HS)(F)3	S(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(CF3)(SC)(H)	C(CC[6a]HS)(F)3	S(CC[6a]CH)(CC[6a]HH)	112.0530	0.000	1	112.0530	0.000	1	112.0530	0.000	1	110.2520	7.880	4	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	4:1:1:1:	4:4:	C[6a]-3:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(CC[6a]HS)(H)3	S(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(CC[6a]HS)(H)3	S(CC[6a]CH)(CH3)	107.9095	1.051	2	107.9095	1.106	2	107.9095	1.106	2	110.2520	7.880	4	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	4:2:1:1:	4:2:	C[6a]-3:C-4:S-2:H-1:	C-4:O-2:H-1:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CHHO)(SC)(H)	C(CC[6a]HS)(OC)(H)2	S(CC[6a]CH)(CN)	C(C[6a]C[6a]2)(CHHO)(SC)(H)	C(CC[6a]HS)(OC)(H)2	S(CC[6a]CH)(CN)	115.6250	0.000	1	115.6250	0.000	1	115.6250	0.000	1	115.6250	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	4:3:1:1:	4:4:	C[5a]-3:C-4:S-2:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:	C(C[5a]C[5a]S[5a])(CHHN)(SC)(H)	C(CC[5a]HS)(NCH)(H)2	S(CC[5a]CH)(CCHH)	C(C[5a]C[5a]S[5a])(CHHN)(SC)(H)	C(CC[5a]HS)(NCH)(H)2	S(CC[5a]CH)(CCHH)	113.5470	0.000	1	113.5470	0.000	1	113.5470	0.000	1	108.9987	19.928	3	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	4:3:1:1:	4:4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HS)(CN[5]O)(H)2	S(CC[6a]CH)(CCHH)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HS)(CN[5]O)(H)2	S(CC[6a]CH)(CCHH)	104.6240	0.000	1	104.6240	0.000	1	104.6240	0.000	1	108.9987	19.928	3	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	4:3:1:1:	4:4:	C[6a]-3:C-4:S-2:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:	C(C[6a]C[6a]2)(CHHN)(SC)(H)	C(CC[6a]HS)(NOO)(H)2	S(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(CHHN)(SC)(H)	C(CC[6a]HS)(NOO)(H)2	S(CC[6a]CH)(CC[6a]HH)	108.8250	0.000	1	108.8250	0.000	1	108.8250	0.000	1	108.9987	19.928	3	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	4:4:1:1:	4:2:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HS)(CCl2H)(H)2	S(CC[6a]CH)(CN)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HS)(CCl2H)(H)2	S(CC[6a]CH)(CN)	111.3740	0.000	1	111.3740	0.000	1	111.3740	0.000	1	111.3740	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	4:4:1:1:	4:4:	C[5a]-3:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(SC)(H)	C(CC[5a]HS)(CCHH)(H)2	S(CC[5a]CH)(CH3)	C(C[5a]C[5a]N[5a])(CCHH)(SC)(H)	C(CC[5a]HS)(CCHH)(H)2	S(CC[5a]CH)(CH3)	108.7600	0.000	1	108.7600	0.000	1	108.7600	0.000	1	109.2653	1.069	4	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	4:4:1:1:	4:4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HH)(CC[6a]HS)(H)2	S(CC[6a]CH)(CC[3]HH)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HH)(CC[6a]HS)(H)2	S(CC[6a]CH)(CC[3]HH)	108.8340	0.843	2	108.8340	0.710	2	109.4337	1.434	3	109.2653	1.069	4	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	4:4:1:1:	4:4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HS)(CHHO)(H)2	S(CC[6a]CH)(CC3)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]HS)(CHHO)(H)2	S(CC[6a]CH)(CC3)	110.6330	0.000	1	110.6330	0.000	1	109.4337	1.434	3	109.2653	1.069	4	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	4:4:2:1:	4:4:	N[6a]-3:C-4:S-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:	C(N[6a]C[6a]2)(CCHO)(SC)(H)	C(CN[6a]HS)(CCCH)(OSi)(H)	S(CN[6a]CH)(CH3)	C(N[6a]C[6a]2)(CCHO)(SC)(H)	C(CN[6a]HS)(CCCH)(OSi)(H)	S(CN[6a]CH)(CH3)	111.0500	0.000	1	111.0500	0.000	1	111.0500	0.000	1	111.0500	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	4:4:3:1:	4:4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:C-3:H-1:	C-4:C-4:	C(C[6a]C[6a]2)(CCCH)(SC)(H)	C(CC[6a]HS)(CH3)(CCO)(H)	S(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(CCCH)(SC)(H)	C(CC[6a]HS)(CH3)(CCO)(H)	S(CC[6a]CH)(CC[6a]HH)	108.6075	0.916	2	108.6075	0.839	2	108.6075	0.839	2	108.6075	0.839	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:2:1:	4:4:4:1:	4:4:	C[6a]-3:C-4:S-2:H-1:	C-4:S-4:C-4:H-1:	C-4:C-4:	C(C[6a]C[6a]2)(CCHS)(SC)(H)	C(CC[6a]HS)(SC[6a]OO)(CCHH)(H)	S(CC[6a]CH)(CF3)	C(C[6a]C[6a]2)(CCHS)(SC)(H)	C(CC[6a]HS)(SC[6a]OO)(CCHH)(H)	S(CC[6a]CH)(CF3)	108.7230	0.024	2	108.7230	0.001	2	108.7230	0.001	2	108.7230	0.001	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:3:2:	4:3:1:1:	4:1:	C[6a]-3:C-4:C-3:S-2:	C-4:C-3:H-1:H-1:	C-4:H-1:	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	C(CC[6a]CS)(CNO)(H)2	S(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	C(CC[6a]CS)(CNO)(H)2	S(CC[6a]CC)(H)	110.6830	0.000	1	110.6830	0.000	1	110.6830	0.000	1	110.6830	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:4:2:	4:1:1:1:	4:2:	C[5]-3:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:S-2:	C(C[5]N[5]2)(CH3)2(SS)	C(CC[5]CS)(H)3	S(CC[5]CC)(SC)	C(C[5]N[5]2)(CH3)2(SS)	C(CC[5]CS)(H)3	S(CC[5]CC)(SC)	107.4715	3.338	2	107.4715	11.144	2	107.4715	11.144	2	107.4715	11.144	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:4:2:	4:1:1:1:	4:4:	C-3:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CC[6a]N)(CH3)2(SC)	C(CCCS)(H)3	S(CC3)2	C(CC[6a]N)(CH3)2(SC)	C(CCCS)(H)3	S(CC3)2	108.4340	5.862	2	108.4340	34.362	2	108.4340	34.362	2	109.3590	19.748	3	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:4:2:	4:1:1:1:	4:4:	C[6a]-3:C-4:C-4:S-2:	C-4:F-1:F-1:F-1:	C-4:C-4:	C(C[6a]C[6a]2)(CHHN)(CF3)(SC)	C(CC[6a]CS)(F)3	S(CC[6a]CC)(CCHH)	C(C[6a]C[6a]2)(CHHN)(CF3)(SC)	C(CC[6a]CS)(F)3	S(CC[6a]CC)(CCHH)	111.2090	0.000	1	111.2090	0.000	1	111.2090	0.000	1	109.3590	19.748	3	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	3:4:4:2:	4:3:1:1:	4:4:	C[6a]-3:C-4:C-4:S-2:	C-4:N-3:H-1:H-1:	C-4:C-4:	C(C[6a]C[6a]2)(CHHN)(CF3)(SC)	C(CC[6a]CS)(NHH)(H)2	S(CC[6a]CC)(CCHH)	C(C[6a]C[6a]2)(CHHN)(CF3)(SC)	C(CC[6a]CS)(NHH)(H)2	S(CC[6a]CC)(CCHH)	110.7330	0.000	1	110.7330	0.000	1	110.7330	0.000	1	110.7330	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	2:4:1:1:	4:2:	C-4:S-2:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:S-2:	C(CHHO)(SS)(H)2	C(OC[6a])(CHHS)(H)2	S(CCHH)(SC)	C(CHHO)(SS)(H)2	C(OC[6a])(CHHS)(H)2	S(CCHH)(SC)	114.9525	2.546	2	114.9525	6.484	2	114.9525	6.484	2	114.9525	6.484	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	2:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:C-4:	C(CHHO)(SC)(H)2	C(OC[6a])(CHHS)(H)2	S(CCHH)2	C(CHHO)(SC)(H)2	C(OC[6a])(CHHS)(H)2	S(CCHH)2	115.0705	1.451	10	115.0705	2.105	10	115.0705	2.105	10	114.7872	3.058	15	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	2:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	S-2:C-4:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(SC[5])(CHHS)(H)2	S(CC[6a]C[5]H)(CCHH)	C(CHHS)(SC)(H)2	C(SC[5])(CHHS)(H)2	S(CC[6a]C[5]H)(CCHH)	118.1080	0.000	1	118.1080	0.000	1	114.2206	5.365	5	114.7872	3.058	15	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	2:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	S-2:C-4:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(SC[6,6])(CHHS)(H)2	S(CCHH)2	C(CHHS)(SC)(H)2	C(SC[6,6])(CHHS)(H)2	S(CCHH)2	113.2488	0.926	4	113.2488	0.857	4	114.2206	5.365	5	114.7872	3.058	15	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:3:4:1:	4:4:	C-4:S-2:H-1:H-1:	C[6]-3:N[5]-3:C-4:H-1:	C-4:C-4:	C(CC[6]N[5]H)(SC)(H)2	C(C[6]C[6]N[6])(N[5]C[5]N[5])(CHHS)(H)	S(CCHH)(CH3)	C(CC[6]N[5]H)(SC)(H)2	C(C[6]C[6]N[6])(N[5]C[5]N[5])(CHHS)(H)	S(CCHH)(CH3)	116.5770	0.000	1	116.5770	0.000	1	116.5770	0.000	1	116.5770	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:3:4:2:	4:4:	C-4:S-2:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:S-2:	C-4:C-4:	C(CC[5a]C[6a]S)(SC)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHS)(SC)	S(CCHH)2	C(CC[5a]C[6a]S)(SC)(H)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHS)(SC)	S(CCHH)2	118.1880	0.659	2	118.1880	0.434	2	118.1880	0.434	2	118.1880	0.434	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	2:4:	C-4:S-2:H-1:H-1:	N-3:C-4:H-1:H-1:	S-2:C-4:	C(CHHN)(SS)(H)2	C(NC[6a]H)(CHHS)(H)2	S(SC[6a])(CCHH)	C(CHHN)(SS)(H)2	C(NC[6a]H)(CHHS)(H)2	S(SC[6a])(CCHH)	114.8240	0.000	1	114.8240	0.000	1	114.8240	0.000	1	114.8240	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	3:4:	C-4:S-2:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	As-3:C-4:	C(CC[6]HH)(SAs)(H)2	C(C[6]C[6]2)(CHHS)(H)2	S(AsClS)(CCHH)	C(CC[6]HH)(SAs)(H)2	C(C[6]C[6]2)(CHHS)(H)2	S(AsClS)(CCHH)	113.8420	0.000	1	113.8420	0.000	1	113.8420	0.000	1	113.8420	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:1:	C-4:S-2:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:H-1:	C(CN[6]HH)(SH)(H)2	C(N[6]C[6]2)(CHHS)(H)2	S(CCHH)(H)	C(CN[6]HH)(SH)(H)2	C(N[6]C[6]2)(CHHS)(H)2	S(CCHH)(H)	112.2940	0.000	1	112.2940	0.000	1	112.2940	0.000	1	112.2940	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:2:	C-4:S-2:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:S-2:	C(CHHN)(SS)(H)2	C(NC[6a]C)(CHHS)(H)2	S(CCHH)(SC)	C(CHHN)(SS)(H)2	C(NC[6a]C)(CHHS)(H)2	S(CCHH)(SC)	112.8828	3.278	4	112.8828	10.746	4	112.8828	10.746	4	113.5336	6.225	7	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:2:	C-4:S-2:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:C-2:	C(CN[5a]HH)(SC)(H)2	C(N[5a]C[5a,6]C[5a])(CHHS)(H)2	S(CCHH)(CN)	C(CN[5a]HH)(SC)(H)2	C(N[5a]C[5a,6]C[5a])(CHHS)(H)2	S(CCHH)(CN)	114.4100	0.000	1	114.4100	0.000	1	114.4100	0.000	1	113.5336	6.225	7	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:2:	C-4:S-2:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:S-2:	C(CN[5a]HH)(SS)(H)2	C(N[5a]C[5a]N[5a])(CHHS)(H)2	S(CCHH)(SC)	C(CN[5a]HH)(SS)(H)2	C(N[5a]C[5a]N[5a])(CHHS)(H)2	S(CCHH)(SC)	114.3970	1.076	2	114.3970	1.158	2	114.3970	1.158	2	113.5336	6.225	7	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:	C(CC[5a]HH)(SC)(H)2	C(C[5a]N[5a]2)(CHHS)(H)2	S(CCHH)(CH3)	C(CC[5a]HH)(SC)(H)2	C(C[5a]N[5a]2)(CHHS)(H)2	S(CCHH)(CH3)	109.2560	0.000	1	109.2560	0.000	1	110.9900	6.014	2	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:C-4:	C(CC[5a]HH)(SC)(H)2	C(C[5a]N[5a]S[5a])(CHHS)(H)2	S(CCHH)2	C(CC[5a]HH)(SC)(H)2	C(C[5a]N[5a]S[5a])(CHHS)(H)2	S(CCHH)2	112.7240	0.000	1	112.7240	0.000	1	110.9900	6.014	2	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:	C(CC[6a]HH)(SC)(H)2	C(C[6a]C[6a]2)(CHHS)(H)2	S(CCHH)2	C(CC[6a]HH)(SC)(H)2	C(C[6a]C[6a]2)(CHHS)(H)2	S(CCHH)2	114.7877	3.104	3	114.7877	9.632	3	113.2278	16.155	4	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:	C(CC[6a]HH)(SC)(H)2	C(C[6a]C[6a]2)(CHHS)(H)2	S(CC[6a]CC)(CCHH)	C(CC[6a]HH)(SC)(H)2	C(C[6a]C[6a]2)(CHHS)(H)2	S(CC[6a]CC)(CCHH)	108.5480	0.000	1	108.5480	0.000	1	113.2278	16.155	4	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6]-4:C-4:	C(CC[6a]HH)(SC[6])(H)2	C(C[6a]C[6a]2)(CHHS)(H)2	S(C[6]C[6]O[6]H)(CCHH)	C(CC[6a]HH)(SC[6])(H)2	C(C[6a]C[6a]2)(CHHS)(H)2	S(C[6]C[6]O[6]H)(CCHH)	112.6605	3.801	2	112.6605	14.445	2	112.6605	14.445	2	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(NC[5]C)(CHHS)(H)2	S(CCHH)2	C(CHHN)(SC)(H)2	C(NC[5]C)(CHHS)(H)2	S(CCHH)2	111.1640	0.378	2	111.1640	0.143	2	113.3826	1.907	12	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(NC[5]H)(CHHS)(H)2	S(CC[5]HH)(CCHH)	C(CHHN)(SC)(H)2	C(NC[5]H)(CHHS)(H)2	S(CC[5]HH)(CCHH)	114.1785	0.231	2	114.1785	0.053	2	113.3826	1.907	12	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(NC[6a]C)(CHHS)(H)2	S(CCHH)2	C(CHHN)(SC)(H)2	C(NC[6a]C)(CHHS)(H)2	S(CCHH)2	113.7382	1.112	8	113.7382	1.236	8	113.3826	1.907	12	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-4:	C(CN[5]HH)(SC)(H)2	C(N[5]C[5,6a]C[5])(CHHS)(H)2	S(CCCH)(CCHH)	C(CN[5]HH)(SC)(H)2	C(N[5]C[5,6a]C[5])(CHHS)(H)2	S(CCCH)(CCHH)	110.8510	0.000	1	110.8510	0.000	1	113.3193	3.409	9	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-4:	C(CN[5]HH)(SC)(H)2	C(N[5]C[5,6a]C[5])(CHHS)(H)2	S(CCHH)2	C(CN[5]HH)(SC)(H)2	C(N[5]C[5,6a]C[5])(CHHS)(H)2	S(CCHH)2	116.1405	1.423	2	116.1405	2.026	2	113.3193	3.409	9	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-4:	C(CN[5]HH)(SC)(H)2	C(N[5]C[5]2)(CHHS)(H)2	S(CCHH)2	C(CN[5]HH)(SC)(H)2	C(N[5]C[5]2)(CHHS)(H)2	S(CCHH)2	112.7903	0.558	6	112.7903	0.312	6	113.3193	3.409	9	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5]-4:C-4:	C(CN[5]HH)(SC[5])(H)2	C(N[5]C[5,6a]C[5])(CHHS)(H)2	S(C[5]C[5]2Fe)(CCHH)	C(CN[5]HH)(SC[5])(H)2	C(N[5]C[5,6a]C[5])(CHHS)(H)2	S(C[5]C[5]2Fe)(CCHH)	112.8210	0.000	1	112.8210	0.000	1	112.8210	0.000	1	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[6]-4:C-4:	C(CN[5]HH)(SC[6])(H)2	C(N[5]C[5]2)(CHHS)(H)2	S(C[6]C[6]2H)(CCHH)	C(CN[5]HH)(SC[6])(H)2	C(N[5]C[5]2)(CHHS)(H)2	S(C[6]C[6]2H)(CCHH)	113.7590	0.000	1	113.7590	0.000	1	113.7590	0.000	1	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:	C(CN[5a]HH)(SC)(H)2	C(N[5a]C[5a,6]C[5a])(CHHS)(H)2	S(CCHH)2	C(CN[5a]HH)(SC)(H)2	C(N[5a]C[5a,6]C[5a])(CHHS)(H)2	S(CCHH)2	115.4580	0.000	1	115.4580	0.000	1	115.4580	0.000	1	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6]-4:C-4:	C(CN[5a]HH)(SC[6])(H)2	C(N[5a]C[5a]2)(CHHS)(H)2	S(C[6]C[6]2H)(CCHH)	C(CN[5a]HH)(SC[6])(H)2	C(N[5a]C[5a]2)(CHHS)(H)2	S(C[6]C[6]2H)(CCHH)	114.2840	0.000	1	114.2840	0.000	1	114.2840	0.000	1	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:C-4:	C(CN[6]HH)(SC)(H)2	C(N[6]C[6]2)(CHHS)(H)2	S(CCHH)2	C(CN[6]HH)(SC)(H)2	C(N[6]C[6]2)(CHHS)(H)2	S(CCHH)2	110.8990	0.000	1	110.8990	0.000	1	110.8990	0.000	1	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	S-3:C-4:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(SB[3x3,3x5,12x6]C)(CHHS)(H)2	S(CCHH)2	C(CHHS)(SC)(H)2	C(SB[3x3,3x5,12x6]C)(CHHS)(H)2	S(CCHH)2	114.8160	0.358	2	114.8160	0.128	2	114.8160	0.128	2	113.2647	4.151	36	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:3:1:	4:2:	C-4:S-2:H-1:H-1:	C-3:C-4:N-3:H-1:	C-4:S-2:	C(CCHN)(SS)(H)2	C(CN[5]O)(CHHS)(NCH)(H)	S(CCHH)(SC)	C(CCHN)(SS)(H)2	C(CN[5]O)(CHHS)(NCH)(H)	S(CCHH)(SC)	115.7175	1.695	2	115.7175	2.873	2	115.7175	2.873	2	115.7175	2.873	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:3:1:	4:4:	C-4:S-2:H-1:H-1:	C-3:C-4:N-3:H-1:	C-4:C-4:	C(CCHN)(SC)(H)2	C(CN[5]O)(CHHS)(NCH)(H)	S(CC[6a]HH)(CCHH)	C(CCHN)(SC)(H)2	C(CN[5]O)(CHHS)(NCH)(H)	S(CC[6a]HH)(CCHH)	116.3500	0.000	1	116.3500	0.000	1	116.3500	0.000	1	116.6155	0.141	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:3:1:	4:4:	C-4:S-2:H-1:H-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-4:	C(CN[5]CH)(SC)(H)2	C(N[5]C[5]2)(CHHS)(COO)(H)	S(CCHH)(CC3)	C(CN[5]CH)(SC)(H)2	C(N[5]C[5]2)(CHHS)(COO)(H)	S(CCHH)(CC3)	116.8810	0.000	1	116.8810	0.000	1	116.8810	0.000	1	116.6155	0.141	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:4:1:	2:4:	C-4:S-2:H-1:H-1:	C-3:C-4:C-4:H-1:	S-2:C-4:	C(CCCH)(SS)(H)2	C(CN[5]O)(CHHS)(CH3)(H)	S(SN[5])(CCHH)	C(CCCH)(SS)(H)2	C(CN[5]O)(CHHS)(CH3)(H)	S(SN[5])(CCHH)	114.4910	0.000	1	114.4910	0.000	1	114.4910	0.000	1	114.4910	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:4:1:	4:1:	C-4:S-2:H-1:H-1:	C-3:C-4:C-4:H-1:	C-4:H-1:	C(CCCH)(SH)(H)2	C(CN[5]O)(CHHS)(CH3)(H)	S(CCHH)(H)	C(CCCH)(SH)(H)2	C(CN[5]O)(CHHS)(CH3)(H)	S(CCHH)(H)	113.3150	0.000	1	113.3150	0.000	1	113.3150	0.000	1	113.3150	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	3:4:4:1:	4:2:	C-4:S-2:H-1:H-1:	C-3:C-4:C-4:H-1:	C-4:S-2:	C(CCCH)(SS)(H)2	C(CN[5]O)(CHHS)(CH3)(H)	S(CCHH)(SC)	C(CCCH)(SS)(H)2	C(CN[5]O)(CHHS)(CH3)(H)	S(CCHH)(SC)	113.8355	0.544	2	113.8355	0.296	2	113.8355	0.296	2	113.8355	0.296	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:1:1:1:	3:4:	C-4:S-2:Cl-1:Cl-1:	C-4:Cl-1:Cl-1:H-1:	N[5]-3:C-4:	C(CCl2H)(SN[5])(Cl)2	C(CCl2S)(Cl)2(H)	S(N[5]C[5]2)(CCl2C)	C(CCl2H)(SN[5])(Cl)2	C(CCl2S)(Cl)2(H)	S(N[5]C[5]2)(CCl2C)	114.1880	0.000	1	114.1880	0.000	1	114.1880	0.000	1	114.1880	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:S-2:	C(CH3)(SS)(H)2	C(CHHS)(H)3	S(CCHH)(SC)	C(CH3)(SS)(H)2	C(CHHS)(H)3	S(CCHH)(SC)	113.5520	0.000	1	113.5520	0.000	1	113.5520	0.000	1	113.5520	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C-4:C-4:	C(CClHH)(SC)(H)2	C(CHHS)(Cl)(H)2	S(CCHH)2	C(CClHH)(SC)(H)2	C(CHHS)(Cl)(H)2	S(CCHH)2	110.8320	0.000	1	110.8320	0.000	1	110.8320	0.000	1	111.5281	5.411	39	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:F-1:F-1:F-1:	C-4:C-4:	C(CF3)(SC)(H)2	C(CHHS)(F)3	S(CCHH)2	C(CF3)(SC)(H)2	C(CHHS)(F)3	S(CCHH)2	114.2100	2.563	2	114.2100	6.567	2	114.0703	3.342	3	111.5281	5.411	39	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:F-1:F-1:F-1:	C-4:C-4:	C(CF3)(SC)(H)2	C(CHHS)(F)3	S(CC[6]HH)(CCHH)	C(CF3)(SC)(H)2	C(CHHS)(F)3	S(CC[6]HH)(CCHH)	113.7910	0.000	1	113.7910	0.000	1	114.0703	3.342	3	111.5281	5.411	39	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	B-4:C-4:	C(CH3)(SB)(H)2	C(CHHS)(H)3	S(BC[5]CC)(CCHH)	C(CH3)(SB)(H)2	C(CHHS)(H)3	S(BC[5]CC)(CCHH)	113.6090	0.000	1	113.6090	0.000	1	111.4661	3.818	11	111.5281	5.411	39	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	B-4:C-4:	C(CH3)(SB)(H)2	C(CHHS)(H)3	S(BC[5]CS)(CCHH)	C(CH3)(SB)(H)2	C(CHHS)(H)3	S(BC[5]CS)(CCHH)	111.5730	1.893	4	111.5730	3.582	4	111.4661	3.818	11	111.5281	5.411	39	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	B-4:C-4:	C(CH3)(SB)(H)2	C(CHHS)(H)3	S(BC[5]SS)(CCHH)	C(CH3)(SB)(H)2	C(CHHS)(H)3	S(BC[5]SS)(CCHH)	111.0377	2.083	6	111.0377	4.340	6	111.4661	3.818	11	111.5281	5.411	39	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:B-4:	C(CH3)(SB)(H)2	C(CHHS)(H)3	S(CCHH)(BC3)	C(CH3)(SB)(H)2	C(CHHS)(H)3	S(CCHH)(BC3)	109.1160	0.000	1	109.1160	0.000	1	109.1160	0.000	1	111.5281	5.411	39	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)2	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CCHH)2	111.3993	2.697	15	111.3993	7.274	15	111.5043	5.905	22	111.5281	5.411	39	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[6a]2H)(CCHH)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[6a]2H)(CCHH)	111.0575	1.652	4	111.0575	2.728	4	111.5043	5.905	22	111.5281	5.411	39	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[6a]HH)(CCHH)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CC[6a]HH)(CCHH)	112.1080	2.766	2	112.1080	7.652	2	111.5043	5.905	22	111.5281	5.411	39	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CFeNS)(CCHH)	C(CH3)(SC)(H)2	C(CHHS)(H)3	S(CFeNS)(CCHH)	113.6600	0.000	1	113.6600	0.000	1	111.5043	5.905	22	111.5281	5.411	39	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:1:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	P-4:C-4:	C(CH3)(SP)(H)2	C(CHHS)(H)3	S(PC[6a]2Mo)(CCHH)	C(CH3)(SP)(H)2	C(CHHS)(H)3	S(PC[6a]2Mo)(CCHH)	108.2150	0.000	1	108.2150	0.000	1	108.2150	0.000	1	111.5281	5.411	39	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:1:1:1:	5:4:	C-4:S-2:H-1:H-1:	C-4:H-1:H-1:H-1:	In-5:C-4:	C(CH3)(SIn)(H)2	C(CHHS)(H)3	S(InClCuSS)(CCHH)	C(CH3)(SIn)(H)2	C(CHHS)(H)3	S(InClCuSS)(CCHH)	114.3910	0.000	1	114.3910	0.000	1	114.3910	0.000	1	114.3910	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:1:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:H-1:	C(CHHS)(SH)(H)2	C(CHHS)(SH)(H)2	S(CCHH)(H)	C(CHHS)(SH)(H)2	C(CHHS)(SH)(H)2	S(CCHH)(H)	112.5715	0.576	2	112.5715	0.332	2	112.5715	0.332	2	112.5715	0.332	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:N-2:H-1:H-1:	C-4:S-2:	C(CHHN)(SS)(H)2	C(CHHS)(NC)(H)2	S(CCHH)(SC)	C(CHHN)(SS)(H)2	C(CHHS)(NC)(H)2	S(CCHH)(SC)	111.7810	0.000	1	111.7810	0.000	1	111.7810	0.000	1	113.0263	3.550	7	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:S-2:	C(CHHO)(SS)(H)2	C(CHHS)(OC)(H)2	S(CCHH)(SC)	C(CHHO)(SS)(H)2	C(CHHS)(OC)(H)2	S(CCHH)(SC)	113.2338	1.974	6	113.2338	3.898	6	113.2338	3.898	6	113.0263	3.550	7	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-2:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NC)(H)2	S(CCHH)(CH3)	C(CHHN)(SC)(H)2	C(CHHS)(NC)(H)2	S(CCHH)(CH3)	114.2550	0.000	1	114.2550	0.000	1	112.2175	8.303	2	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-2:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NC)(H)2	S(CC[6a]3)(CCHH)	C(CHHN)(SC)(H)2	C(CHHS)(NC)(H)2	S(CC[6a]3)(CCHH)	110.1800	0.000	1	110.1800	0.000	1	112.2175	8.303	2	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:	C(CHHO)(SC)(H)2	C(CHHS)(OB)(H)2	S(CCHH)2	C(CHHO)(SC)(H)2	C(CHHS)(OB)(H)2	S(CCHH)2	116.2980	0.000	1	116.2980	0.000	1	114.5325	6.373	69	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:	C(CHHO)(SC)(H)2	C(CHHS)(OC)(H)2	S(CCHH)2	C(CHHO)(SC)(H)2	C(CHHS)(OC)(H)2	S(CCHH)2	115.0539	2.367	37	115.0539	5.604	37	114.5325	6.373	69	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:	C(CHHO)(SC)(H)2	C(CHHS)(OC)(H)2	S(CC[5]HH)(CCHH)	C(CHHO)(SC)(H)2	C(CHHS)(OC)(H)2	S(CC[5]HH)(CCHH)	115.5899	2.043	10	115.5899	4.173	10	114.5325	6.373	69	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:	C(CHHO)(SC)(H)2	C(CHHS)(OC)(H)2	S(CC[6]HH)(CCHH)	C(CHHO)(SC)(H)2	C(CHHS)(OC)(H)2	S(CC[6]HH)(CCHH)	115.2910	1.006	6	115.2910	1.012	6	114.5325	6.373	69	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:	C(CHHO)(SC)(H)2	C(CHHS)(OC)(H)2	S(CC[6a]3)(CCHH)	C(CHHO)(SC)(H)2	C(CHHS)(OC)(H)2	S(CC[6a]3)(CCHH)	109.4145	0.193	2	109.4145	0.037	2	114.5325	6.373	69	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:	C(CHHO)(SC)(H)2	C(CHHS)(OC)(H)2	S(CC[6a]HH)(CCHH)	C(CHHO)(SC)(H)2	C(CHHS)(OC)(H)2	S(CC[6a]HH)(CCHH)	113.6592	2.267	6	113.6592	5.141	6	114.5325	6.373	69	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:	C(CHHO)(SC)(H)2	C(CHHS)(OH)(H)2	S(CC[6]N[5]H)(CCHH)	C(CHHO)(SC)(H)2	C(CHHS)(OH)(H)2	S(CC[6]N[5]H)(CCHH)	112.0395	0.255	2	112.0395	0.065	2	114.5325	6.373	69	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:	C(CHHO)(SC)(H)2	C(CHHS)(OH)(H)2	S(CC[6a]HH)(CCHH)	C(CHHO)(SC)(H)2	C(CHHS)(OH)(H)2	S(CC[6a]HH)(CCHH)	110.5450	0.000	1	110.5450	0.000	1	114.5325	6.373	69	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:	C(CHHO)(SC)(H)2	C(CHHS)(OP)(H)2	S(CCHH)2	C(CHHO)(SC)(H)2	C(CHHS)(OP)(H)2	S(CCHH)2	111.6003	2.287	4	111.6003	5.230	4	114.5325	6.373	69	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)(CC3)	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)(CC3)	111.3610	1.887	2	111.3610	3.559	2	113.8950	4.792	191	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)(CH3)	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)(CH3)	113.6913	2.057	7	113.6913	4.230	7	113.8950	4.792	191	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)(CHHN)	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)(CHHN)	115.3389	1.072	17	115.3389	1.148	17	113.8950	4.792	191	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)2	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)2	113.9096	2.248	141	113.9096	5.055	141	113.8950	4.792	191	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CC[5]HH)(CCHH)	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CC[5]HH)(CCHH)	113.1410	0.000	1	113.1410	0.000	1	113.8950	4.792	191	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CC[6]HH)(CCHH)	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CC[6]HH)(CCHH)	112.7120	0.407	2	112.7120	0.166	2	113.8950	4.792	191	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CC[6a]CH)(CCHH)	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CC[6a]CH)(CCHH)	115.8710	0.931	2	115.8710	0.866	2	113.8950	4.792	191	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:2:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CC[6a]HH)(CCHH)	112.7926	1.994	19	112.7926	3.975	19	113.8950	4.792	191	114.0501	5.285	262	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:1:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:H-1:	C(CHHN)(SH)(H)2	C(CHHS)(NCC)(H)2	S(CCHH)(H)	C(CHHN)(SH)(H)2	C(CHHS)(NCC)(H)2	S(CCHH)(H)	111.4290	0.000	1	111.4290	0.000	1	111.4290	0.000	1	111.4290	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:S-2:	C(CCHH)(SS)(H)2	C(CHHS)(CCH)(H)2	S(CCHH)(SC)	C(CCHH)(SS)(H)2	C(CHHS)(CCH)(H)2	S(CCHH)(SC)	112.3450	4.271	2	112.3450	18.241	2	112.4757	9.172	3	112.5152	3.353	8	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:S-2:	C(CCHH)(SS)(H)2	C(CHHS)(CNO)(H)2	S(CCHH)(SC)	C(CCHH)(SS)(H)2	C(CHHS)(CNO)(H)2	S(CCHH)(SC)	112.7370	0.000	1	112.7370	0.000	1	112.4757	9.172	3	112.5152	3.353	8	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:S-2:	C(CHHN)(SS)(H)2	C(CHHS)(NCH)(H)2	S(CCHH)(SC)	C(CHHN)(SS)(H)2	C(CHHS)(NCH)(H)2	S(CCHH)(SC)	112.5390	1.132	5	112.5390	1.281	5	112.5390	1.281	5	112.5152	3.353	8	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:In-3:	C(CHHN)(SIn)(H)2	C(CHHS)(NCC)(H)2	S(CCHH)(InIS)	C(CHHN)(SIn)(H)2	C(CHHS)(NCC)(H)2	S(CCHH)(InIS)	114.1205	0.385	2	114.1205	0.149	2	114.5827	0.517	6	115.8496	11.666	7	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:In-3:	C(CHHN)(SIn)(H)2	C(CHHS)(NCC)(H)2	S(CCHH)(InSS)	C(CHHN)(SIn)(H)2	C(CHHS)(NCC)(H)2	S(CCHH)(InSS)	114.8137	0.773	4	114.8137	0.598	4	114.5827	0.517	6	115.8496	11.666	7	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:	C(CHHN)(SN)(H)2	C(CHHS)(NSS)(H)2	S(CCHH)(NCS)	C(CHHN)(SN)(H)2	C(CHHS)(NSS)(H)2	S(CCHH)(NCS)	123.4510	0.000	1	123.4510	0.000	1	123.4510	0.000	1	115.8496	11.666	7	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CHHS)(CNN)(H)2	S(CC[5a]HH)(CCHH)	C(CCHH)(SC)(H)2	C(CHHS)(CNN)(H)2	S(CC[5a]HH)(CCHH)	112.3120	3.330	2	112.3120	11.092	2	113.3726	5.201	19	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CHHS)(COO)(H)2	S(CCHH)2	C(CCHH)(SC)(H)2	C(CHHS)(COO)(H)2	S(CCHH)2	114.1562	1.932	12	114.1562	3.731	12	113.3726	5.201	19	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CHHS)(COO)(H)2	S(CC[6]CH)(CCHH)	C(CCHH)(SC)(H)2	C(CHHS)(COO)(H)2	S(CC[6]CH)(CCHH)	107.9420	0.000	1	107.9420	0.000	1	113.3726	5.201	19	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CHHS)(COO)(H)2	S(CC[6a]HH)(CCHH)	C(CCHH)(SC)(H)2	C(CHHS)(COO)(H)2	S(CC[6a]HH)(CCHH)	112.6560	0.610	3	112.6560	0.373	3	113.3726	5.201	19	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CHHS)(COO)(H)2	S(CSiCO)(CCHH)	C(CCHH)(SC)(H)2	C(CHHS)(COO)(H)2	S(CSiCO)(CCHH)	113.6710	0.000	1	113.6710	0.000	1	113.3726	5.201	19	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NCC)(H)2	S(CCHH)(CH3)	C(CHHN)(SC)(H)2	C(CHHS)(NCC)(H)2	S(CCHH)(CH3)	112.5285	0.378	2	112.5285	0.143	2	113.2522	6.186	62	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NCC)(H)2	S(CCHH)(CHHO)	C(CHHN)(SC)(H)2	C(CHHS)(NCC)(H)2	S(CCHH)(CHHO)	115.2575	1.087	2	115.2575	1.181	2	113.2522	6.186	62	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NCC)(H)2	S(CCHH)2	C(CHHN)(SC)(H)2	C(CHHS)(NCC)(H)2	S(CCHH)2	113.4993	2.682	32	113.4993	7.193	32	113.2522	6.186	62	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NCC)(H)2	S(CC[6a]HH)(CCHH)	C(CHHN)(SC)(H)2	C(CHHS)(NCC)(H)2	S(CC[6a]HH)(CCHH)	113.5463	1.480	4	113.5463	2.192	4	113.2522	6.186	62	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NCH)(H)2	S(CCHH)(CH3)	C(CHHN)(SC)(H)2	C(CHHS)(NCH)(H)2	S(CCHH)(CH3)	112.9358	3.736	5	112.9358	13.960	5	113.2522	6.186	62	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NCH)(H)2	S(CCHH)2	C(CHHN)(SC)(H)2	C(CHHS)(NCH)(H)2	S(CCHH)2	113.2433	2.065	4	113.2433	4.264	4	113.2522	6.186	62	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NCH)(H)2	S(CC[5a]HH)(CCHH)	C(CHHN)(SC)(H)2	C(CHHS)(NCH)(H)2	S(CC[5a]HH)(CCHH)	113.9785	0.146	2	113.9785	0.021	2	113.2522	6.186	62	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NCH)(H)2	S(CC[6a]3)(CCHH)	C(CHHN)(SC)(H)2	C(CHHS)(NCH)(H)2	S(CC[6a]3)(CCHH)	110.0115	0.842	2	110.0115	0.709	2	113.2522	6.186	62	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NCH)(H)2	S(CC[6a]HH)(CCHH)	C(CHHN)(SC)(H)2	C(CHHS)(NCH)(H)2	S(CC[6a]HH)(CCHH)	113.0205	2.708	4	113.0205	7.332	4	113.2522	6.186	62	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NCS)(H)2	S(CCHH)(CH3)	C(CHHN)(SC)(H)2	C(CHHS)(NCS)(H)2	S(CCHH)(CH3)	111.2980	0.358	2	111.2980	0.128	2	113.2522	6.186	62	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NCS)(H)2	S(CCHH)2	C(CHHN)(SC)(H)2	C(CHHS)(NCS)(H)2	S(CCHH)2	113.1963	2.567	3	113.1963	6.587	3	113.2522	6.186	62	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:P-4:	C(CHHN)(SP)(H)2	C(CHHS)(NHS)(H)2	S(CCHH)(POOS)	C(CHHN)(SP)(H)2	C(CHHS)(NHS)(H)2	S(CCHH)(POOS)	112.7600	0.000	1	112.7600	0.000	1	112.7600	0.000	1	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:S-4:	C(CHHN)(SS)(H)2	C(CHHS)(NCuC)(H)2	S(CCHH)(SCOO)	C(CHHN)(SS)(H)2	C(CHHS)(NCuC)(H)2	S(CCHH)(SCOO)	112.2530	0.000	1	112.2530	0.000	1	112.2530	0.000	1	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:O-3:H-1:H-1:	C-4:C-4:	C(CHHO)(SC)(H)2	C(CHHS)(OCoC)(H)2	S(CCHH)2	C(CHHO)(SC)(H)2	C(CHHS)(OCoC)(H)2	S(CCHH)2	114.7160	0.263	2	114.7160	0.069	2	114.7160	0.069	2	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SCH)(H)2	S(CCHH)2	C(CHHS)(SC)(H)2	C(CHHS)(SCH)(H)2	S(CCHH)2	113.8915	3.071	2	113.8915	9.431	2	114.7857	6.065	28	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SCN)(H)2	S(CCHH)2	C(CHHS)(SC)(H)2	C(CHHS)(SCN)(H)2	S(CCHH)2	118.4305	1.638	2	118.4305	2.684	2	114.7857	6.065	28	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SCoC)(H)2	S(CCHH)2	C(CHHS)(SC)(H)2	C(CHHS)(SCoC)(H)2	S(CCHH)2	114.6695	1.026	2	114.6695	1.053	2	114.7857	6.065	28	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SCuC)(H)2	S(CC[6a]HH)(CCHH)	C(CHHS)(SC)(H)2	C(CHHS)(SCuC)(H)2	S(CC[6a]HH)(CCHH)	116.7220	0.000	1	116.7220	0.000	1	114.7857	6.065	28	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SFe2)(H)2	S(CCHH)2	C(CHHS)(SC)(H)2	C(CHHS)(SFe2)(H)2	S(CCHH)2	114.2818	1.493	4	114.2818	2.229	4	114.7857	6.065	28	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SGeC)(H)2	S(CCHH)(CH3)	C(CHHS)(SC)(H)2	C(CHHS)(SGeC)(H)2	S(CCHH)(CH3)	113.4520	0.000	1	113.4520	0.000	1	114.7857	6.065	28	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SGeC)(H)2	S(CCHH)2	C(CHHS)(SC)(H)2	C(CHHS)(SGeC)(H)2	S(CCHH)2	112.8200	0.000	1	112.8200	0.000	1	114.7857	6.065	28	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SMnC)(H)2	S(CCHH)2	C(CHHS)(SC)(H)2	C(CHHS)(SMnC)(H)2	S(CCHH)2	114.0600	3.609	4	114.0600	13.026	4	114.7857	6.065	28	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SMo2)(H)2	S(CMo2C)(CCHH)	C(CHHS)(SC)(H)2	C(CHHS)(SMo2)(H)2	S(CMo2C)(CCHH)	115.1710	0.000	1	115.1710	0.000	1	114.7857	6.065	28	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SMoC)(H)2	S(CCHH)2	C(CHHS)(SC)(H)2	C(CHHS)(SMoC)(H)2	S(CCHH)2	114.9627	3.418	3	114.9627	11.684	3	114.7857	6.065	28	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SNiC)(H)2	S(CC[6a]HH)(CCHH)	C(CHHS)(SC)(H)2	C(CHHS)(SNiC)(H)2	S(CC[6a]HH)(CCHH)	113.3010	0.000	1	113.3010	0.000	1	114.7857	6.065	28	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SPdC)(H)2	S(CCHH)2	C(CHHS)(SC)(H)2	C(CHHS)(SPdC)(H)2	S(CCHH)2	117.2980	0.969	2	117.2980	0.938	2	114.7857	6.065	28	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SPdC)(H)2	S(CC[6a]HH)(CCHH)	C(CHHS)(SC)(H)2	C(CHHS)(SPdC)(H)2	S(CC[6a]HH)(CCHH)	110.2640	0.000	1	110.2640	0.000	1	114.7857	6.065	28	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SPtC)(H)2	S(CCHH)2	C(CHHS)(SC)(H)2	C(CHHS)(SPtC)(H)2	S(CCHH)2	115.9115	0.616	2	115.9115	0.379	2	114.7857	6.065	28	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:C-4:	C(CHHS)(SC)(H)2	C(CHHS)(SSeC)(H)2	S(CCHH)(CH3)	C(CHHS)(SC)(H)2	C(CHHS)(SSeC)(H)2	S(CCHH)(CH3)	113.6130	0.000	1	113.6130	0.000	1	114.7857	6.065	28	113.6651	6.136	113	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:2:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-3:N-2:H-1:	C-4:S-2:	C(CCHN)(SS)(H)2	C(CHHS)(CNO)(NC)(H)	S(CCHH)(SC)	C(CCHN)(SS)(H)2	C(CHHS)(CNO)(NC)(H)	S(CCHH)(SC)	116.3610	0.000	1	116.3610	0.000	1	115.4417	1.125	3	115.4417	1.125	3	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:2:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-3:N-2:H-1:	C-4:S-2:	C(CCHN)(SS)(H)2	C(CHHS)(COO)(NC)(H)	S(CCHH)(SC)	C(CCHN)(SS)(H)2	C(CHHS)(COO)(NC)(H)	S(CCHH)(SC)	114.9820	0.991	2	114.9820	0.983	2	115.4417	1.125	3	115.4417	1.125	3	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:2:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:	C(CCHO)(SC)(H)2	C(CHHS)(COO)(OH)(H)	S(CCCH)(CCHH)	C(CCHO)(SC)(H)2	C(CHHS)(COO)(OH)(H)	S(CCCH)(CCHH)	111.9415	3.054	4	111.9415	9.326	4	112.8458	11.083	5	112.3022	10.640	6	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:2:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:C-4:	C(CCHO)(SC)(H)2	C(CHHS)(COO)(OH)(H)	S(CC[6a]HH)(CCHH)	C(CCHO)(SC)(H)2	C(CHHS)(COO)(OH)(H)	S(CC[6a]HH)(CCHH)	116.4630	0.000	1	116.4630	0.000	1	112.8458	11.083	5	112.3022	10.640	6	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:2:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-3:O-2:H-1:	S-4:C-4:	C(CCHO)(SS)(H)2	C(CHHS)(COO)(OH)(H)	S(SC[6a]OO)(CCHH)	C(CCHO)(SS)(H)2	C(CHHS)(COO)(OH)(H)	S(SC[6a]OO)(CCHH)	109.5840	0.000	1	109.5840	0.000	1	109.5840	0.000	1	112.3022	10.640	6	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:3:1:	4:1:	C-4:S-2:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:H-1:	C(CCHN)(SH)(H)2	C(CHHS)(CNO)(NCH)(H)	S(CCHH)(H)	C(CCHN)(SH)(H)2	C(CHHS)(CNO)(NCH)(H)	S(CCHH)(H)	114.8565	1.562	4	114.8565	2.441	4	114.6270	0.858	11	114.6270	0.858	11	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:3:1:	4:1:	C-4:S-2:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:H-1:	C(CCHN)(SH)(H)2	C(CHHS)(COO)(NCH)(H)	S(CCHH)(H)	C(CCHN)(SH)(H)2	C(CHHS)(COO)(NCH)(H)	S(CCHH)(H)	114.4959	0.393	7	114.4959	0.155	7	114.6270	0.858	11	114.6270	0.858	11	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:3:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:S-2:	C(CCHN)(SS)(H)2	C(CHHS)(CNO)(NCH)(H)	S(CCHH)(SC)	C(CCHN)(SS)(H)2	C(CHHS)(CNO)(NCH)(H)	S(CCHH)(SC)	115.6870	0.000	1	115.6870	0.000	1	112.6730	9.099	6	112.6730	9.099	6	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:3:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:S-2:	C(CCHN)(SS)(H)2	C(CHHS)(COO)(NCH)(H)	S(CCHH)(SC)	C(CCHN)(SS)(H)2	C(CHHS)(COO)(NCH)(H)	S(CCHH)(SC)	112.0702	2.941	5	112.0702	8.648	5	112.6730	9.099	6	112.6730	9.099	6	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:3:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:C-4:	C(CCHN)(SC)(H)2	C(CHHS)(CNO)(NCH)(H)	S(CCHH)(CH3)	C(CCHN)(SC)(H)2	C(CHHS)(CNO)(NCH)(H)	S(CCHH)(CH3)	114.8630	0.844	2	114.8630	0.713	2	113.8232	4.301	11	113.8232	4.301	11	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:3:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:C-4:	C(CCHN)(SC)(H)2	C(CHHS)(CNO)(NCH)(H)	S(CC[6a]HH)(CCHH)	C(CCHN)(SC)(H)2	C(CHHS)(CNO)(NCH)(H)	S(CC[6a]HH)(CCHH)	116.3130	0.000	1	116.3130	0.000	1	113.8232	4.301	11	113.8232	4.301	11	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:3:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:C-4:	C(CCHN)(SC)(H)2	C(CHHS)(CNO)(NHH)(H)	S(CC[5a]CH)(CCHH)	C(CCHN)(SC)(H)2	C(CHHS)(CNO)(NHH)(H)	S(CC[5a]CH)(CCHH)	115.9360	0.000	1	115.9360	0.000	1	113.8232	4.301	11	113.8232	4.301	11	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:3:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:C-4:	C(CCHN)(SC)(H)2	C(CHHS)(COO)(NCH)(H)	S(CC[6a]3)(CCHH)	C(CCHN)(SC)(H)2	C(CHHS)(COO)(NCH)(H)	S(CC[6a]3)(CCHH)	111.2370	1.955	3	111.2370	3.821	3	113.8232	4.301	11	113.8232	4.301	11	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:3:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:C-4:	C(CCHN)(SC)(H)2	C(CHHS)(COO)(NCH)(H)	S(CC[6a]HH)(CCHH)	C(CCHN)(SC)(H)2	C(CHHS)(COO)(NCH)(H)	S(CC[6a]HH)(CCHH)	114.0923	0.702	4	114.0923	0.493	4	113.8232	4.301	11	113.8232	4.301	11	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:3:4:1:	4:4:	C-4:S-2:H-1:H-1:	S-4:C-3:C-4:H-1:	C-4:C-4:	C(CCHS)(SC)(H)2	C(SC[6a]OO)(CC[6a]O)(CHHS)(H)	S(CCHH)(CH3)	C(CCHS)(SC)(H)2	C(SC[6a]OO)(CC[6a]O)(CHHS)(H)	S(CCHH)(CH3)	113.3650	0.000	1	113.3650	0.000	1	113.3650	0.000	1	113.3650	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:1:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:	C(CCHH)(SH)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(H)	C(CCHH)(SH)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(H)	114.9440	0.000	1	114.9440	0.000	1	113.9027	0.272	22	113.5019	1.191	29	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:1:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:	C(CCHH)(SH)(H)2	C(CCHN)(CHHS)(H)2	S(CCHH)(H)	C(CCHH)(SH)(H)2	C(CCHN)(CHHS)(H)2	S(CCHH)(H)	113.7627	0.172	11	113.7627	0.030	11	113.9027	0.272	22	113.5019	1.191	29	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:1:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:	C(CCHH)(SH)(H)2	C(CHHP)(CHHS)(H)2	S(CCHH)(H)	C(CCHH)(SH)(H)2	C(CHHP)(CHHS)(H)2	S(CCHH)(H)	114.1010	0.000	1	114.1010	0.000	1	113.9027	0.272	22	113.5019	1.191	29	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:1:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:	C(CCHH)(SH)(H)2	C(CN[5]HH)(CHHS)(H)2	S(CCHH)(H)	C(CCHH)(SH)(H)2	C(CN[5]HH)(CHHS)(H)2	S(CCHH)(H)	112.6230	0.000	1	112.6230	0.000	1	113.9027	0.272	22	113.5019	1.191	29	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:1:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:H-1:	C(CCHH)(SH)(H)2	C(CSiHH)(CHHS)(H)2	S(CCHH)(H)	C(CCHH)(SH)(H)2	C(CSiHH)(CHHS)(H)2	S(CCHH)(H)	114.1003	0.552	8	114.1003	0.305	8	113.9027	0.272	22	113.5019	1.191	29	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:1:	C-4:S-2:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:H-1:	C(CHHN)(SH)(H)2	C(CHHS)(NCCH)(H)2	S(CCHH)(H)	C(CHHN)(SH)(H)2	C(CHHS)(NCCH)(H)2	S(CCHH)(H)	111.3927	0.834	3	111.3927	0.696	3	112.5305	1.901	6	113.5019	1.191	29	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:1:	C-4:S-2:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:H-1:	C(CHHN)(SH)(H)2	C(CHHS)(NH3)(H)2	S(CCHH)(H)	C(CHHN)(SH)(H)2	C(CHHS)(NH3)(H)2	S(CCHH)(H)	113.6683	0.415	3	113.6683	0.172	3	112.5305	1.901	6	113.5019	1.191	29	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:1:	C-4:S-2:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:H-1:	C(CHHN)(SH)(H)2	C(NNiCC)(CHHS)(H)2	S(CCHH)(H)	C(CHHN)(SH)(H)2	C(NNiCC)(CHHS)(H)2	S(CCHH)(H)	110.5130	0.000	1	110.5130	0.000	1	110.5130	0.000	1	113.5019	1.191	29	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-2:	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CC)	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CC)	114.3393	1.174	18	114.3393	1.379	18	113.9708	1.224	27	114.0568	1.709	62	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-2:	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CCHH)(CC)	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CCHH)(CC)	113.1629	0.315	8	113.1629	0.099	8	113.9708	1.224	27	114.0568	1.709	62	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-2:	C(CCHH)(SC)(H)2	C(CN[5]HH)(CHHS)(H)2	S(CCHH)(CN)	C(CCHH)(SC)(H)2	C(CN[5]HH)(CHHS)(H)2	S(CCHH)(CN)	113.8010	0.000	1	113.8010	0.000	1	113.9708	1.224	27	114.0568	1.709	62	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:S-2:	C(CCHH)(SS)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(SC)	C(CCHH)(SS)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(SC)	115.4412	1.205	4	115.4412	1.452	4	114.4845	1.134	11	114.0568	1.709	62	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:S-2:	C(CCHH)(SS)(H)2	C(CHHN)(CHHS)(H)2	S(CCHH)(SC)	C(CCHH)(SS)(H)2	C(CHHN)(CHHS)(H)2	S(CCHH)(SC)	113.9355	0.174	4	113.9355	0.030	4	114.4845	1.134	11	114.0568	1.709	62	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:S-2:	C(CCHH)(SS)(H)2	C(CN[5]HH)(CHHS)(H)2	S(CCHH)(SC)	C(CCHH)(SS)(H)2	C(CN[5]HH)(CHHS)(H)2	S(CCHH)(SC)	113.9407	0.755	3	113.9407	0.570	3	114.4845	1.134	11	114.0568	1.709	62	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:S-2:	C(CHHN)(SS)(H)2	C(CHHS)(NH3)(H)2	S(CCHH)(SC)	C(CHHN)(SS)(H)2	C(CHHS)(NH3)(H)2	S(CCHH)(SC)	114.3583	1.521	19	114.3583	2.315	19	114.3583	2.315	19	114.0568	1.709	62	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:2:	C-4:S-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:S-2:	C(CC[5]HH)(SS)(H)2	C(C[5]C[5]2Fe)(CHHS)(H)2	S(CCHH)(SC)	C(CC[5]HH)(SS)(H)2	C(C[5]C[5]2Fe)(CHHS)(H)2	S(CCHH)(SC)	112.5640	0.174	2	112.5640	0.030	2	112.5640	0.030	2	114.0568	1.709	62	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:2:	C-4:S-2:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-2:	C(CC[6]HH)(SC)(H)2	C(C[6]C[6]2C)(CHHS)(H)2	S(CCHH)(CN)	C(CC[6]HH)(SC)(H)2	C(C[6]C[6]2C)(CHHS)(H)2	S(CCHH)(CN)	112.6915	1.234	2	112.6915	1.523	2	112.6915	1.523	2	114.0568	1.709	62	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:2:	C-4:S-2:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:S-2:	C(CHHN)(SS)(H)2	C(NZnHH)(CHHS)(H)2	S(CCHH)(SC)	C(CHHN)(SS)(H)2	C(NZnHH)(CHHS)(H)2	S(CCHH)(SC)	111.6620	0.000	1	111.6620	0.000	1	111.6620	0.000	1	114.0568	1.709	62	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:3:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:S-3:	C(CCHH)(SS)(H)2	C(CHHS)(CF3)(H)2	S(CCHH)(SCC)	C(CCHH)(SS)(H)2	C(CHHS)(CF3)(H)2	S(CCHH)(SCC)	111.4100	0.000	1	111.4100	0.000	1	111.4100	0.000	1	111.4100	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCCS)(CCHH)	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCCS)(CCHH)	109.1300	1.650	2	109.1300	2.724	2	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CCHS)	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)(CCHS)	109.5497	0.429	3	109.5497	0.184	3	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)2	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CCHH)2	109.4910	0.000	1	109.4910	0.000	1	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CC[6a]2S)(CCHH)	C(CCHH)(SC)(H)2	C(CCHH)(CHHS)(H)2	S(CC[6a]2S)(CCHH)	113.1305	0.163	4	113.1305	0.027	4	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CCHN)(CHHS)(H)2	S(CCHH)(CH3)	C(CCHH)(SC)(H)2	C(CCHN)(CHHS)(H)2	S(CCHH)(CH3)	112.8458	2.690	59	112.8458	7.238	59	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CCHO)(CHHS)(H)2	S(CCHH)(CH3)	C(CCHH)(SC)(H)2	C(CCHO)(CHHS)(H)2	S(CCHH)(CH3)	114.3995	1.252	2	114.3995	1.568	2	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CC[6a]HN)(CHHS)(H)2	S(CCHH)2	C(CCHH)(SC)(H)2	C(CC[6a]HN)(CHHS)(H)2	S(CCHH)2	110.7745	3.963	2	110.7745	15.708	2	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CHHN)(CHHS)(H)2	S(CCHH)(CH3)	C(CCHH)(SC)(H)2	C(CHHN)(CHHS)(H)2	S(CCHH)(CH3)	114.0722	1.641	8	114.0722	2.694	8	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CHHN)(CHHS)(H)2	S(CCHH)2	C(CCHH)(SC)(H)2	C(CHHN)(CHHS)(H)2	S(CCHH)2	113.5265	1.639	11	113.5265	2.688	11	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CHHN)(CHHS)(H)2	S(CC[6a]HH)(CCHH)	C(CCHH)(SC)(H)2	C(CHHN)(CHHS)(H)2	S(CC[6a]HH)(CCHH)	113.8940	1.114	2	113.8940	1.242	2	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CHHO)(CHHS)(H)2	S(CCHH)2	C(CCHH)(SC)(H)2	C(CHHO)(CHHS)(H)2	S(CCHH)2	115.0120	0.000	1	115.0120	0.000	1	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CCCS)(CCHH)	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CCCS)(CCHH)	114.9020	0.854	4	114.9020	0.729	4	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CCHH)(CC3)	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CCHH)(CC3)	115.5327	2.922	4	115.5327	8.536	4	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CCHH)2	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CCHH)2	113.4085	2.511	42	113.4085	6.305	42	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CC[5a]C[6a]C)(CCHH)	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CC[5a]C[6a]C)(CCHH)	114.7685	0.507	2	114.7685	0.257	2	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CC[6a]C[5]H)(CCHH)	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CC[6a]C[5]H)(CCHH)	118.2700	0.000	1	118.2700	0.000	1	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CC[6a]HH)(CCHH)	C(CCHH)(SC)(H)2	C(CHHS)2(H)2	S(CC[6a]HH)(CCHH)	113.9681	2.386	14	113.9681	5.692	14	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CN[5]CH)(CHHS)(H)2	S(CCHH)(CH3)	C(CCHH)(SC)(H)2	C(CN[5]CH)(CHHS)(H)2	S(CCHH)(CH3)	113.0347	2.861	3	113.0347	8.184	3	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CN[5]HH)(CHHS)(H)2	S(CCHH)(CH3)	C(CCHH)(SC)(H)2	C(CN[5]HH)(CHHS)(H)2	S(CCHH)(CH3)	114.7275	0.018	2	114.7275	0.000	2	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CN[5a]HH)(CHHS)(H)2	S(CCHH)(CH3)	C(CCHH)(SC)(H)2	C(CN[5a]HH)(CHHS)(H)2	S(CCHH)(CH3)	114.4120	0.000	1	114.4120	0.000	1	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CSeHH)(CHHS)(H)2	S(CCHH)2	C(CCHH)(SC)(H)2	C(CSeHH)(CHHS)(H)2	S(CCHH)2	111.4105	1.365	2	111.4105	1.864	2	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SC)(H)2	C(CTeHH)(CHHS)(H)2	S(CCHH)2	C(CCHH)(SC)(H)2	C(CTeHH)(CHHS)(H)2	S(CCHH)2	112.7215	0.452	2	112.7215	0.204	2	113.2607	6.276	172	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:S-4:	C(CCHH)(SS)(H)2	C(CAsHH)(CHHS)(H)2	S(CCHH)(SO3)	C(CCHH)(SS)(H)2	C(CAsHH)(CHHS)(H)2	S(CCHH)(SO3)	114.9920	0.000	1	114.9920	0.000	1	115.7365	1.109	2	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:S-4:	C(CCHH)(SS)(H)2	C(CHHP)(CHHS)(H)2	S(CCHH)(SO3)	C(CCHH)(SS)(H)2	C(CHHP)(CHHS)(H)2	S(CCHH)(SO3)	116.4810	0.000	1	116.4810	0.000	1	115.7365	1.109	2	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	P-4:C-4:	C(CCHH)(SP)(H)2	C(CCHH)(CHHS)(H)2	S(PC[5]SS)(CCHH)	C(CCHH)(SP)(H)2	C(CCHH)(CHHS)(H)2	S(PC[5]SS)(CCHH)	112.3765	1.374	2	112.3765	1.888	2	113.3370	3.189	4	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	P-4:C-4:	C(CCHH)(SP)(H)2	C(CCHH)(CHHS)(H)2	S(PC[6a]2Mo)(CCHH)	C(CCHH)(SP)(H)2	C(CCHH)(CHHS)(H)2	S(PC[6a]2Mo)(CCHH)	115.7100	0.000	1	115.7100	0.000	1	113.3370	3.189	4	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:H-1:H-1:	P-4:C-4:	C(CCHH)(SP)(H)2	C(CHHS)2(H)2	S(PC[6a]SS)(CCHH)	C(CCHH)(SP)(H)2	C(CHHS)2(H)2	S(PC[6a]SS)(CCHH)	112.8850	0.000	1	112.8850	0.000	1	113.3370	3.189	4	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NBCC)(H)2	S(CCHH)2	C(CHHN)(SC)(H)2	C(CHHS)(NBCC)(H)2	S(CCHH)2	112.8510	1.406	2	112.8510	1.976	2	112.5998	4.352	20	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NCCH)(H)2	S(CCHH)2	C(CHHN)(SC)(H)2	C(CHHS)(NCCH)(H)2	S(CCHH)2	112.4783	2.024	6	112.4783	4.099	6	112.5998	4.352	20	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NCCH)(H)2	S(CC[6a]HH)(CCHH)	C(CHHN)(SC)(H)2	C(CHHS)(NCCH)(H)2	S(CC[6a]HH)(CCHH)	115.6330	1.105	2	115.6330	1.220	2	112.5998	4.352	20	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NCHH)(H)2	S(CCHH)2	C(CHHN)(SC)(H)2	C(CHHS)(NCHH)(H)2	S(CCHH)2	112.0413	2.125	8	112.0413	4.517	8	112.5998	4.352	20	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(CHHS)(NCHH)(H)2	S(CC[6a]HH)(CCHH)	C(CHHN)(SC)(H)2	C(CHHS)(NCHH)(H)2	S(CC[6a]HH)(CCHH)	111.9140	2.307	2	111.9140	5.320	2	112.5998	4.352	20	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:P-4:H-1:H-1:	C-4:C-4:	C(CHHP)(SC)(H)2	C(CHHS)(PCCO)(H)2	S(CC[6a]3)(CCHH)	C(CHHP)(SC)(H)2	C(CHHS)(PCCO)(H)2	S(CC[6a]3)(CCHH)	109.8780	0.000	1	109.8780	0.000	1	109.8780	0.000	1	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:Si-4:H-1:H-1:	P-4:C-4:	C(CSiHH)(SP)(H)2	C(CHHS)(SiC3)(H)2	S(PC[6a]SeC)(CCHH)	C(CSiHH)(SP)(H)2	C(CHHS)(SiC3)(H)2	S(PC[6a]SeC)(CCHH)	111.0140	0.000	1	111.0140	0.000	1	111.0140	0.000	1	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:	C(CC[5]HH)(SC)(H)2	C(C[5]C[3,5]N[5]C)(CHHS)(H)2	S(CCHH)(CH3)	C(CC[5]HH)(SC)(H)2	C(C[5]C[3,5]N[5]C)(CHHS)(H)2	S(CCHH)(CH3)	115.9760	0.000	1	115.9760	0.000	1	113.1942	6.543	11	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:	C(CC[5]HH)(SC)(H)2	C(C[5]C[5]N[5]C)(CHHS)(H)2	S(CCHH)(CH3)	C(CC[5]HH)(SC)(H)2	C(C[5]C[5]N[5]C)(CHHS)(H)2	S(CCHH)(CH3)	113.2820	0.000	1	113.2820	0.000	1	113.1942	6.543	11	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:C-4:	C(CC[5]HH)(SC)(H)2	C(C[5]C[5]N[5]H)(CHHS)(H)2	S(CCHH)(CH3)	C(CC[5]HH)(SC)(H)2	C(C[5]C[5]N[5]H)(CHHS)(H)2	S(CCHH)(CH3)	112.8753	2.664	9	112.8753	7.096	9	113.1942	6.543	11	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:	C(CC[6]HH)(SC)(H)2	C(C[6]C[6]2C)(CHHS)(H)2	S(CCHH)(CH3)	C(CC[6]HH)(SC)(H)2	C(C[6]C[6]2C)(CHHS)(H)2	S(CCHH)(CH3)	113.2490	0.000	1	113.2490	0.000	1	113.2797	2.266	3	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:	C(CC[6]HH)(SC)(H)2	C(C[6]C[6]N[6]H)(CHHS)(H)2	S(CCHH)(CH3)	C(CC[6]HH)(SC)(H)2	C(C[6]C[6]N[6]H)(CHHS)(H)2	S(CCHH)(CH3)	114.8000	0.000	1	114.8000	0.000	1	113.2797	2.266	3	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-4:	C(CC[6]HH)(SC)(H)2	C(C[6]N[6]O[6]H)(CHHS)(H)2	S(CCHH)(CH3)	C(CC[6]HH)(SC)(H)2	C(C[6]N[6]O[6]H)(CHHS)(H)2	S(CCHH)(CH3)	111.7900	0.000	1	111.7900	0.000	1	113.2797	2.266	3	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(NHgCC)(CHHS)(H)2	S(CC[6a]HH)(CCHH)	C(CHHN)(SC)(H)2	C(NHgCC)(CHHS)(H)2	S(CC[6a]HH)(CCHH)	120.5390	1.335	2	120.5390	1.782	2	113.3263	8.679	16	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(NHgCH)(CHHS)(H)2	S(CC[6a]HH)(CCHH)	C(CHHN)(SC)(H)2	C(NHgCH)(CHHS)(H)2	S(CC[6a]HH)(CCHH)	113.2650	0.000	1	113.2650	0.000	1	113.3263	8.679	16	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(NMoCC)(CHHS)(H)2	S(CCHH)2	C(CHHN)(SC)(H)2	C(NMoCC)(CHHS)(H)2	S(CCHH)2	112.2910	0.000	1	112.2910	0.000	1	113.3263	8.679	16	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(NNiCC)(CHHS)(H)2	S(CCHH)(CH3)	C(CHHN)(SC)(H)2	C(NNiCC)(CHHS)(H)2	S(CCHH)(CH3)	112.2926	0.802	8	112.2926	0.643	8	113.3263	8.679	16	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(NNiCH)(CHHS)(H)2	S(CC[6a]HH)(CCHH)	C(CHHN)(SC)(H)2	C(NNiCH)(CHHS)(H)2	S(CC[6a]HH)(CCHH)	111.5470	0.000	1	111.5470	0.000	1	113.3263	8.679	16	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(NPdCH)(CHHS)(H)2	S(CC[6a]HH)(CCHH)	C(CHHN)(SC)(H)2	C(NPdCH)(CHHS)(H)2	S(CC[6a]HH)(CCHH)	113.5020	0.000	1	113.5020	0.000	1	113.3263	8.679	16	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	N-4:C-4:H-1:H-1:	C-4:C-4:	C(CHHN)(SC)(H)2	C(NReCC)(CHHS)(H)2	S(CCHH)2	C(CHHN)(SC)(H)2	C(NReCC)(CHHS)(H)2	S(CCHH)2	111.5985	1.034	2	111.5985	1.070	2	113.3263	8.679	16	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:C-4:	C(CHHP)(SC)(H)2	C(PC[6a]2Os)(CHHS)(H)2	S(CCHH)(CH3)	C(CHHP)(SC)(H)2	C(PC[6a]2Os)(CHHS)(H)2	S(CCHH)(CH3)	112.5540	0.000	1	112.5540	0.000	1	114.0357	11.833	14	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:C-4:	C(CHHP)(SC)(H)2	C(PC[6a]2Os)(CHHS)(H)2	S(CCHH)2	C(CHHP)(SC)(H)2	C(PC[6a]2Os)(CHHS)(H)2	S(CCHH)2	113.6877	3.411	6	113.6877	11.635	6	114.0357	11.833	14	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:C-4:	C(CHHP)(SC)(H)2	C(PC[6a]2Pt)(CHHS)(H)2	S(CCHH)2	C(CHHP)(SC)(H)2	C(PC[6a]2Pt)(CHHS)(H)2	S(CCHH)2	109.8680	3.654	2	109.8680	13.354	2	114.0357	11.833	14	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:C-4:	C(CHHP)(SC)(H)2	C(PC[6a]CO)(CHHS)(H)2	S(CC[6]HH)(CCHH)	C(CHHP)(SC)(H)2	C(PC[6a]CO)(CHHS)(H)2	S(CC[6]HH)(CCHH)	115.5750	0.000	1	115.5750	0.000	1	114.0357	11.833	14	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:C-4:	C(CHHP)(SC)(H)2	C(PC[6a]CO)(CHHS)(H)2	S(CC[6a]HH)(CCHH)	C(CHHP)(SC)(H)2	C(PC[6a]CO)(CHHS)(H)2	S(CC[6a]HH)(CCHH)	114.8630	0.199	2	114.8630	0.040	2	114.0357	11.833	14	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:H-1:H-1:	P-4:C-4:H-1:H-1:	C-4:C-4:	C(CHHP)(SC)(H)2	C(PC[6a]CS)(CHHS)(H)2	S(CCHH)2	C(CHHP)(SC)(H)2	C(PC[6a]CS)(CHHS)(H)2	S(CCHH)2	118.3915	1.706	2	118.3915	2.911	2	114.0357	11.833	14	113.2510	6.447	244	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:2:1:	4:1:	C-4:S-2:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C-4:H-1:	C(CC[5]HO)(SH)(H)2	C(C[5]C[5]O[5]H)(CHHS)(OH)(H)	S(CCHH)(H)	C(CC[5]HO)(SH)(H)2	C(C[5]C[5]O[5]H)(CHHS)(OH)(H)	S(CCHH)(H)	113.6100	0.000	1	113.6100	0.000	1	113.6100	0.000	1	113.6100	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:2:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-4:N-2:H-1:	C-4:S-2:	C(CCHN)(SS)(H)2	C(CCHH)(CHHS)(NS)(H)	S(CCHH)(SC)	C(CCHN)(SS)(H)2	C(CCHH)(CHHS)(NS)(H)	S(CCHH)(SC)	111.6490	0.000	1	111.6490	0.000	1	111.6490	0.000	1	113.0430	3.886	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:2:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-2:	C(CCHO)(SC)(H)2	C(CClHH)(CHHS)(OC)(H)	S(CCHH)(CN)	C(CCHO)(SC)(H)2	C(CClHH)(CHHS)(OC)(H)	S(CCHH)(CN)	114.4370	0.000	1	114.4370	0.000	1	114.4370	0.000	1	113.0430	3.886	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:2:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:N-2:H-1:	C-4:C-4:	C(CCHN)(SC)(H)2	C(CCHH)(CHHS)(NS)(H)	S(CCHH)2	C(CCHN)(SC)(H)2	C(CCHH)(CHHS)(NS)(H)	S(CCHH)2	117.6860	0.000	1	117.6860	0.000	1	117.6860	0.000	1	112.2414	18.191	5	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:2:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:	C(CCHO)(SC)(H)2	C(CHHN)(CHHS)(OGa)(H)	S(CCHH)(CC3)	C(CCHO)(SC)(H)2	C(CHHN)(CHHS)(OGa)(H)	S(CCHH)(CC3)	109.2423	1.326	3	109.2423	1.757	3	110.8802	11.903	4	112.2414	18.191	5	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:2:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:	C(CCHO)(SC)(H)2	C(CHHN)(CHHS)(OH)(H)	S(CCHH)(CH3)	C(CCHO)(SC)(H)2	C(CHHN)(CHHS)(OH)(H)	S(CCHH)(CH3)	115.7940	0.000	1	115.7940	0.000	1	110.8802	11.903	4	112.2414	18.191	5	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:2:2:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:S-2:S-2:	C-4:C-4:	C(CCSS)(SC)(H)2	C(CHHS)2(SC)2	S(CCHH)2	C(CCSS)(SC)(H)2	C(CHHS)2(SC)2	S(CCHH)2	116.7968	1.126	4	116.7968	1.268	4	116.7968	1.268	4	116.7968	1.268	4	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:3:1:	4:1:	C-4:S-2:H-1:H-1:	C-4:N-4:C-3:H-1:	C-4:H-1:	C(CCHN)(SH)(H)2	C(CHHS)(NH3)(COO)(H)	S(CCHH)(H)	C(CCHN)(SH)(H)2	C(CHHS)(NH3)(COO)(H)	S(CCHH)(H)	113.4921	1.157	28	113.4921	1.339	28	113.4921	1.339	28	113.4921	1.339	28	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:3:1:	4:2:	C-4:S-2:H-1:H-1:	C-4:N-4:C-3:H-1:	C-4:S-2:	C(CCHN)(SS)(H)2	C(CHHS)(NH3)(COO)(H)	S(CCHH)(SC)	C(CCHN)(SS)(H)2	C(CHHS)(NH3)(COO)(H)	S(CCHH)(SC)	114.5898	1.758	11	114.5898	3.092	11	114.5898	3.092	11	114.5898	3.092	11	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:3:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-4:C-3:H-1:	C-4:C-4:	C(CCHN)(SC)(H)2	C(CHHS)(NH3)(COO)(H)	S(CCHH)2	C(CCHN)(SC)(H)2	C(CHHS)(NH3)(COO)(H)	S(CCHH)2	115.9167	0.740	3	115.9167	0.547	3	114.9738	2.415	5	114.6959	4.793	8	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:3:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:N-4:C-3:H-1:	C-4:C-4:	C(CCHN)(SC)(H)2	C(CHHS)(NH3)(COO)(H)	S(CC[6a]HH)(CCHH)	C(CCHN)(SC)(H)2	C(CHHS)(NH3)(COO)(H)	S(CC[6a]HH)(CCHH)	113.5595	1.378	2	113.5595	1.899	2	114.9738	2.415	5	114.6959	4.793	8	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:3:1:	4:4:	C-4:S-2:H-1:H-1:	C[4]-4:C-4:N-3:H-1:	C-4:C-4:	C(CC[4]HN)(SC)(H)2	C(C[4]C[4]2N)(CHHS)(NCH)(H)	S(CCHH)(CC3)	C(CC[4]HN)(SC)(H)2	C(C[4]C[4]2N)(CHHS)(NCH)(H)	S(CCHH)(CC3)	110.7180	0.000	1	110.7180	0.000	1	110.7180	0.000	1	114.6959	4.793	8	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:3:1:	4:4:	C-4:S-2:H-1:H-1:	C[5]-4:C-4:N-3:H-1:	C-4:C-4:	C(CC[5]HN)(SC)(H)2	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	S(CCHH)2	C(CC[5]HN)(SC)(H)2	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	S(CCHH)2	115.9900	2.082	2	115.9900	4.334	2	115.9900	4.334	2	114.6959	4.793	8	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:4:1:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:	C(CCCH)(SC)(H)2	C(CHHN)(CHHS)2(H)	S(CC[6a]HH)(CCHH)	C(CCCH)(SC)(H)2	C(CHHN)(CHHS)2(H)	S(CC[6a]HH)(CCHH)	116.4460	0.405	4	116.4460	0.164	4	116.4460	0.164	4	116.4460	0.164	4	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:4:3:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-4:C-4:N-3:	C-4:S-2:	C(CCCN)(SS)(H)2	C(CHHO)(CHHS)(CH3)(NHS)	S(CCHH)(SC)	C(CCCN)(SS)(H)2	C(CHHO)(CHHS)(CH3)(NHS)	S(CCHH)(SC)	116.5420	0.000	1	116.5420	0.000	1	116.4200	0.030	2	116.4200	0.030	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:4:3:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-4:C-4:N-3:	C-4:S-2:	C(CCCN)(SS)(H)2	C(CHHS)(CH3)2(NHS)	S(CCHH)(SC)	C(CCCN)(SS)(H)2	C(CHHS)(CH3)2(NHS)	S(CCHH)(SC)	116.2980	0.000	1	116.2980	0.000	1	116.4200	0.030	2	116.4200	0.030	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:4:3:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:C-4:C-3:	C-4:C-4:	C(CC3)(SC)(H)2	C(CC[6a]HH)(CHHS)(CH3)(CNO)	S(CCHH)(CF3)	C(CC3)(SC)(H)2	C(CC[6a]HH)(CHHS)(CH3)(CNO)	S(CCHH)(CF3)	113.5900	0.000	1	113.5900	0.000	1	114.1930	0.727	2	114.5540	0.755	3	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:4:3:	4:4:	C-4:S-2:H-1:H-1:	C-4:C-4:C-4:C-3:	C-4:C-4:	C(CC3)(SC)(H)2	C(CHHS)(CH3)2(CNO)	S(CCHH)(CF3)	C(CC3)(SC)(H)2	C(CHHS)(CH3)2(CNO)	S(CCHH)(CF3)	114.7960	0.000	1	114.7960	0.000	1	114.1930	0.727	2	114.5540	0.755	3	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:4:3:	4:4:	C-4:S-2:H-1:H-1:	C[6]-4:C-4:C-4:N-3:	C[6]-4:C-4:	C(CC[6]CN)(SC[6])(H)2	C(C[6]C[6]2H)(CHHS)(CH3)(NHS)	S(C[6]C[6]2C)(CCHH)	C(CC[6]CN)(SC[6])(H)2	C(C[6]C[6]2H)(CHHS)(CH3)(NHS)	S(C[6]C[6]2C)(CCHH)	115.2760	0.000	1	115.2760	0.000	1	115.2760	0.000	1	114.5540	0.755	3	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	4:4:4:4:	4:2:	C-4:S-2:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-2:	C(CC3)(SC)(H)2	C(CHHO)2(CHHS)2	S(CCHH)(CN)	C(CC3)(SC)(H)2	C(CHHO)2(CHHS)2	S(CCHH)(CN)	115.6315	0.460	2	115.6315	0.212	2	115.6315	0.212	2	115.6315	0.212	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:1:1:	6:4:1:1:	4:1:	C-4:S-2:H-1:H-1:	C[5x3,5x5,20x6]-6:C-4:H-1:H-1:	C-4:H-1:	C(CC[5x3,5x5,20x6]HH)(SH)(H)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CHHS)(H)2	S(CCHH)(H)	C(CC[5x3,5x5,20x6]HH)(SH)(H)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CHHS)(H)2	S(CCHH)(H)	114.4100	0.000	1	114.4100	0.000	1	114.4100	0.000	1	114.4100	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:2:1:	3:4:2:1:	4:4:	C-4:S-2:S-2:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6]-4:C-4:	C(CC[6a]HO)(SC[6a])(SC[6])(H)	C(C[6a]C[6a]2)(CHSS)(OH)(H)	S(C[6]C[6]O[6]H)(CCHS)	C(CC[6a]HO)(SC[6a])(SC[6])(H)	C(C[6a]C[6a]2)(CHSS)(OH)(H)	S(C[6]C[6]O[6]H)(CCHS)	113.0775	2.440	2	113.0775	5.955	2	113.0775	5.955	2	113.0775	5.955	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:2:1:	3:4:4:2:	4:4:	C-4:S-2:S-2:H-1:	C[6a]-3:C-4:C-4:O-2:	C[6]-4:C-4:	C(CC[6a]CO)(SC[6a])(SC[6])(H)	C(C[6a]C[6a]2)(CHSS)(CH3)(OH)	S(C[6]C[6]O[6]H)(CCHS)	C(CC[6a]CO)(SC[6a])(SC[6])(H)	C(C[6a]C[6a]2)(CHSS)(CH3)(OH)	S(C[6]C[6]O[6]H)(CCHS)	115.1390	0.000	1	115.1390	0.000	1	115.1390	0.000	1	115.1390	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:2:1:	4:2:1:1:	4:4:	C-4:S-2:S-2:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:	C(CHHO)(SC)2(H)	C(CHSS)(OC)(H)2	S(CCHH)(CCHS)	C(CHHO)(SC)2(H)	C(CHSS)(OC)(H)2	S(CCHH)(CCHS)	109.6390	5.672	2	109.6390	32.176	2	109.6390	32.176	2	109.6390	32.176	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:4:1:	3:4:3:1:	4:4:	C-4:S-2:C-4:H-1:	N[5]-3:C-4:C-3:H-1:	C[6]-4:C-4:	C(CN[5]CH)(SC[6])(CH3)(H)	C(N[5]C[5]2)(CCHS)(COO)(H)	S(C[6]C[6]2H)(CCCH)	C(CN[5]CH)(SC[6])(CH3)(H)	C(N[5]C[5]2)(CCHS)(COO)(H)	S(C[6]C[6]2H)(CCCH)	108.7430	0.000	1	108.7430	0.000	1	108.7430	0.000	1	108.7430	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:2:4:1:	4:1:1:1:	4:4:	C-4:S-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6]-4:C-4:	C(CN[5]CH)(SC[6])(CH3)(H)	C(CCHS)(H)3	S(C[6]C[6]2H)(CCCH)	C(CN[5]CH)(SC[6])(CH3)(H)	C(CCHS)(H)3	S(C[6]C[6]2H)(CCCH)	111.9320	0.000	1	111.9320	0.000	1	111.9320	0.000	1	111.9320	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:3:2:1:	3:4:1:1:	4:3:	C-4:C-3:S-2:F-1:	C[6a]-3:C-4:H-1:H-1:	C-4:N-3:	C(CC[6a]HH)(COO)(SN)(F)	C(C[6a]C[6a]2)(CCFS)(H)2	S(CCCF)(NCC)	C(CC[6a]HH)(COO)(SN)(F)	C(C[6a]C[6a]2)(CCFS)(H)2	S(CCCF)(NCC)	107.0450	0.000	1	107.0450	0.000	1	107.0450	0.000	1	107.0450	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:3:2:1:	3:4:1:1:	4:4:	C-4:C-3:S-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:C-4:	C(CC[6a]HH)(COO)(SC)(H)	C(C[6a]C[6a]2)(CCHS)(H)2	S(CCCH)(CF3)	C(CC[6a]HH)(COO)(SC)(H)	C(C[6a]C[6a]2)(CCHS)(H)2	S(CCCH)(CF3)	107.8200	0.000	1	107.8200	0.000	1	107.8200	0.000	1	107.8200	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:3:2:1:	4:1:1:1:	4:1:	C-4:C-3:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:H-1:	C(CH3)(CCN)(SH)(H)	C(CCHS)(H)3	S(CCCH)(H)	C(CH3)(CCN)(SH)(H)	C(CCHS)(H)3	S(CCCH)(H)	113.9100	0.000	1	113.9100	0.000	1	113.9100	0.000	1	113.9100	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:3:2:1:	4:3:1:1:	4:1:	C-4:C-3:S-2:H-1:	C-4:C-3:H-1:H-1:	C-4:H-1:	C(CCHH)(COO)(SH)(H)	C(CCHS)(COO)(H)2	S(CCCH)(H)	C(CCHH)(COO)(SH)(H)	C(CCHS)(COO)(H)2	S(CCCH)(H)	111.5710	0.000	1	111.5710	0.000	1	111.5710	0.000	1	111.5710	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:3:2:1:	4:3:1:1:	4:4:	C-4:C-3:S-2:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:	C(CCHH)(COO)(SC)(H)	C(CCHS)(CCO)(H)2	S(CCCH)(CCHH)	C(CCHH)(COO)(SC)(H)	C(CCHS)(CCO)(H)2	S(CCCH)(CCHH)	110.9713	1.277	3	110.9713	1.630	3	110.9713	1.630	3	110.9713	1.630	3	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:3:2:1:	4:4:1:1:	4:4:	C-4:C-3:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(CCN)(SC)(H)	C(CCHH)(CCHS)(H)2	S(CCCH)(CH3)	C(CCHH)(CCN)(SC)(H)	C(CCHH)(CCHS)(H)2	S(CCCH)(CH3)	113.4040	0.000	1	113.4040	0.000	1	113.4040	0.000	1	113.4040	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:3:3:2:	4:4:2:1:	4:4:	C-4:C-3:N-3:S-2:	C-4:C-4:O-2:H-1:	C-4:C-4:	C(CCHO)(COO)(NCH)(SC)	C(CCNS)(CH3)(OH)(H)	S(CC[6a]HH)(CCCN)	C(CCHO)(COO)(NCH)(SC)	C(CCNS)(CH3)(OH)(H)	S(CC[6a]HH)(CCCN)	106.1740	0.000	1	106.1740	0.000	1	106.1740	0.000	1	106.1740	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	3:4:1:1:	4:4:	C-4:C-4:S-2:H-1:	C-3:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)2(SC)(H)	C(CC[6a]O)(CCHS)(H)2	S(CCCH)(CCHH)	C(CCHH)2(SC)(H)	C(CC[6a]O)(CCHS)(H)2	S(CCCH)(CCHH)	110.1720	0.000	1	110.1720	0.000	1	110.1720	0.000	1	110.1720	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	3:4:4:1:	4:4:	C-4:C-4:S-2:H-1:	C[6a]-3:C-4:C-4:F-1:	C-4:C-4:	C(CC[6a]CF)(CCHH)(SC)(H)	C(C[6a]C[6a]2)(CCHS)(CH3)(F)	S(CCCH)(CF3)	C(CC[6a]CF)(CCHH)(SC)(H)	C(C[6a]C[6a]2)(CCHS)(CH3)(F)	S(CCCH)(CF3)	110.3070	0.000	1	110.3070	0.000	1	110.3070	0.000	1	110.3070	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:1:1:1:	4:2:	C-4:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:S-2:	C(CCHN)(CH3)(SS)(H)	C(CCHS)(H)3	S(CCCH)(SC)	C(CCHN)(CH3)(SS)(H)	C(CCHS)(H)3	S(CCCH)(SC)	111.2455	3.390	4	111.2455	11.490	4	111.2455	11.490	4	111.2455	11.490	4	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:1:1:1:	4:4:	C-4:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	B-4:C-4:	C(CH3)2(SB)(H)	C(CCHS)(H)3	S(BC[6a]3)(CCCH)	C(CH3)2(SB)(H)	C(CCHS)(H)3	S(BC[6a]3)(CCCH)	110.3645	3.638	2	110.3645	13.236	2	110.3645	13.236	2	109.4799	9.805	12	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:1:1:1:	4:4:	C-4:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CH3)2(SC)(H)	C(CCHS)(H)3	S(CCCH)(CCHH)	C(CH3)2(SC)(H)	C(CCHS)(H)3	S(CCCH)(CCHH)	109.3405	5.304	2	109.3405	28.133	2	109.4812	14.958	6	109.4799	9.805	12	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:1:1:1:	4:4:	C-4:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CH3)2(SC)(H)	C(CCHS)(H)3	S(CC[6a]HN)(CCCH)	C(CH3)2(SC)(H)	C(CCHS)(H)3	S(CC[6a]HN)(CCCH)	109.5515	3.941	4	109.5515	15.532	4	109.4812	14.958	6	109.4799	9.805	12	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:1:1:1:	4:4:	C-4:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:P-4:	C(CH3)2(SP)(H)	C(CCHS)(H)3	S(CCCH)(PC3)	C(CH3)2(SP)(H)	C(CCHS)(H)3	S(CCCH)(PC3)	108.2135	0.484	2	108.2135	0.235	2	108.2135	0.235	2	109.4799	9.805	12	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:1:1:1:	4:4:	C-4:C-4:S-2:S-1:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CCCF)(CH3)(SC)(S)	C(CCSS)(H)3	S(CCCS)(CCHH)	C(CCCF)(CH3)(SC)(S)	C(CCSS)(H)3	S(CCCS)(CCHH)	107.1620	0.000	1	107.1620	0.000	1	107.1620	0.000	1	109.4799	9.805	12	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:1:1:1:	4:4:	C[5]-4:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(C[5]C[5]N[5]H)(CH3)(SC)(H)	C(CC[5]HS)(H)3	S(CC[5]CH)(CF3)	C(C[5]C[5]N[5]H)(CH3)(SC)(H)	C(CC[5]HS)(H)3	S(CC[5]CH)(CF3)	112.5540	0.000	1	112.5540	0.000	1	112.5540	0.000	1	109.4799	9.805	12	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:3:1:1:	4:2:	C[5]-4:C-4:S-2:H-1:	C-4:C-3:H-1:H-1:	C-4:S-2:	C(C[5]C[5]2Fe)(CCHH)(SS)(H)	C(CC[5]HS)(CC[6a]O)(H)2	S(CC[5]CH)(SC)	C(C[5]C[5]2Fe)(CCHH)(SS)(H)	C(CC[5]HS)(CC[6a]O)(H)2	S(CC[5]CH)(SC)	111.4750	1.301	2	111.4750	1.693	2	111.4750	1.693	2	111.4750	1.693	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:3:1:1:	4:4:	C-4:C-4:S-2:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:	C(CCHH)(CCHN)(SC)(H)	C(CCHS)(CNO)(H)2	S(CC[6a]HH)(CCCH)	C(CCHH)(CCHN)(SC)(H)	C(CCHS)(CNO)(H)2	S(CC[6a]HH)(CCCH)	109.3050	0.000	1	109.3050	0.000	1	109.3050	0.000	1	110.9420	5.360	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:3:1:1:	4:4:	C-4:C-4:S-2:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:	C(CCHO)(CHHN)(SC)(H)	C(CCHS)(NOO)(H)2	S(CCCH)(CCHH)	C(CCHO)(CHHN)(SC)(H)	C(CCHS)(NOO)(H)2	S(CCCH)(CCHH)	112.5790	0.000	1	112.5790	0.000	1	112.5790	0.000	1	110.9420	5.360	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:4:1:1:	4:2:	C-4:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-2:	C(CCHH)2(SC)(H)	C(CCHH)(CCHS)(H)2	S(CCCH)(CN)	C(CCHH)2(SC)(H)	C(CCHH)(CCHS)(H)2	S(CCCH)(CN)	112.5760	0.000	1	112.5760	0.000	1	112.3950	0.066	2	109.9632	5.947	5	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:4:1:1:	4:2:	C-4:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-2:	C(CCHH)2(SC)(H)	C(CCHS)(CF3)(H)2	S(CCCH)(CN)	C(CCHH)2(SC)(H)	C(CCHS)(CF3)(H)2	S(CCCH)(CN)	112.2140	0.000	1	112.2140	0.000	1	112.3950	0.066	2	109.9632	5.947	5	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:4:1:1:	4:2:	C-4:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:S-2:	C(CCHH)(CCHN)(SS)(H)	C(CCHS)(CH3)(H)2	S(CCCH)(SC)	C(CCHH)(CCHN)(SS)(H)	C(CCHS)(CH3)(H)2	S(CCCH)(SC)	108.3420	1.416	3	108.3420	2.005	3	108.3420	2.005	3	109.9632	5.947	5	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:4:1:1:	4:4:	C-4:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(CCHS)(SC)(H)	C(CCHH)(CCHS)(H)2	S(CC[6a]HH)(CCCH)	C(CCHH)(CCHS)(SC)(H)	C(CCHH)(CCHS)(H)2	S(CC[6a]HH)(CCCH)	111.1430	1.344	2	111.1430	1.805	2	109.4218	5.292	4	109.6398	4.207	5	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:4:1:1:	4:4:	C-4:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)2(SC)(H)	C(CCHH)(CCHS)(H)2	S(CCCH)(CCHH)	C(CCHH)2(SC)(H)	C(CCHH)(CCHS)(H)2	S(CCCH)(CCHH)	106.6470	0.000	1	106.6470	0.000	1	109.4218	5.292	4	109.6398	4.207	5	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:4:1:1:	4:4:	C-4:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CC[6a]CF)(CCHH)(SC)(H)	C(CCHS)(CH3)(H)2	S(CCCH)(CF3)	C(CC[6a]CF)(CCHH)(SC)(H)	C(CCHS)(CH3)(H)2	S(CCCH)(CF3)	108.7540	0.000	1	108.7540	0.000	1	109.4218	5.292	4	109.6398	4.207	5	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:4:1:1:	4:4:	C[5]-4:C-4:S-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(C[5]C[5]O[5]H)(CCHH)(SC)(H)	C(CC[5]HS)(CCHH)(H)2	S(CC[6a]HH)(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHH)(SC)(H)	C(CC[5]HS)(CCHH)(H)2	S(CC[6a]HH)(CC[5]CH)	110.5120	0.000	1	110.5120	0.000	1	110.5120	0.000	1	109.6398	4.207	5	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:4:2:1:	4:4:	C-4:C-4:S-2:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:	C(CCHO)(CHHN)(SC)(H)	C(CCHO)(CCHS)(OC)(H)	S(CCCH)(CCHH)	C(CCHO)(CHHN)(SC)(H)	C(CCHO)(CCHS)(OC)(H)	S(CCCH)(CCHH)	111.7180	0.000	1	111.7180	0.000	1	111.7180	0.000	1	107.9367	12.352	3	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:4:2:1:	4:4:	C-4:C-4:S-2:H-1:	C-4:C-4:S-2:H-1:	C-4:C-4:	C(CCHH)(CCHS)(SC)(H)	C(CCHH)(CCHS)(SC)(H)	S(CC[6a]HH)(CCCH)	C(CCHH)(CCHS)(SC)(H)	C(CCHH)(CCHS)(SC)(H)	S(CC[6a]HH)(CCCH)	106.0460	1.805	2	106.0460	3.256	2	106.0460	3.256	2	107.9367	12.352	3	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:4:3:1:	4:2:	C-4:C-4:S-2:H-1:	C-4:C-4:N-3:H-1:	C-4:S-2:	C(CCHH)(CCHN)(SS)(H)	C(CCHH)(CCHS)(NHS)(H)	S(CCCH)(SC)	C(CCHH)(CCHN)(SS)(H)	C(CCHH)(CCHS)(NHS)(H)	S(CCCH)(SC)	111.3365	1.111	2	111.3365	1.234	2	110.7175	0.544	6	110.7175	0.544	6	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:4:3:1:	4:2:	C-4:C-4:S-2:H-1:	C-4:C-4:N-3:H-1:	C-4:S-2:	C(CCHN)(CH3)(SS)(H)	C(CCCH)(CCHS)(NHS)(H)	S(CCCH)(SC)	C(CCHN)(CH3)(SS)(H)	C(CCCH)(CCHS)(NHS)(H)	S(CCCH)(SC)	110.4080	0.334	4	110.4080	0.111	4	110.7175	0.544	6	110.7175	0.544	6	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:4:3:1:	4:4:	C-4:C-4:S-2:H-1:	C-4:C-4:N-3:H-1:	C-4:C-4:	C(CCHH)(CCHN)(SC)(H)	C(CCCH)(CCHS)(NCH)(H)	S(CC[6a]HH)(CCCH)	C(CCHH)(CCHN)(SC)(H)	C(CCCH)(CCHS)(NCH)(H)	S(CC[6a]HH)(CCCH)	110.2870	0.000	1	110.2870	0.000	1	110.2870	0.000	1	109.8415	0.397	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:1:	4:4:3:1:	4:4:	C-4:C-4:S-2:S-1:	C-4:C-4:C-3:F-1:	C-4:C-4:	C(CCCF)(CH3)(SC)(S)	C(CCHH)(CCSS)(COO)(F)	S(CCCS)(CCHH)	C(CCCF)(CH3)(SC)(S)	C(CCHH)(CCSS)(COO)(F)	S(CCCS)(CCHH)	109.3960	0.000	1	109.3960	0.000	1	109.3960	0.000	1	109.8415	0.397	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:2:	4:1:1:1:	4:4:	C-4:C-4:S-2:S-2:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CH3)2(SC)2	C(CCSS)(H)3	S(CCCS)(CCHH)	C(CH3)2(SC)2	C(CCSS)(H)3	S(CCCS)(CCHH)	108.3762	3.779	4	108.3762	14.282	4	108.3762	14.282	4	108.3762	14.282	4	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:2:2:	4:2:1:1:	4:4:	C-4:C-4:S-2:S-2:	C-4:S-2:H-1:H-1:	C-4:C-4:	C(CHHS)2(SC)2	C(CCSS)(SC)(H)2	S(CCCS)(CCHH)	C(CHHS)2(SC)2	C(CCSS)(SC)(H)2	S(CCCS)(CCHH)	108.6254	5.986	8	108.6254	35.834	8	108.6254	35.834	8	108.6254	35.834	8	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:3:2:	3:4:1:1:	4:2:	C-4:C-4:C-3:S-2:	N-3:C-4:H-1:H-1:	C-4:S-2:	C(CHHN)(CH3)(CHH)(SS)	C(NC[6]H)(CCCS)(H)2	S(CC3)(SC)	C(CHHN)(CH3)(CHH)(SS)	C(NC[6]H)(CCCS)(H)2	S(CC3)(SC)	109.8610	0.000	1	109.8610	0.000	1	109.8610	0.000	1	109.8610	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:3:2:	4:1:1:1:	4:2:	C-4:C-4:C-3:S-2:	C-4:H-1:H-1:H-1:	C-4:C-2:	C(CCHH)(CH3)(CNO)(SC)	C(CCCS)(H)3	S(CC3)(CN)	C(CCHH)(CH3)(CNO)(SC)	C(CCCS)(H)3	S(CC3)(CN)	108.3420	0.000	1	108.3420	0.000	1	108.3420	0.000	1	106.6797	25.703	6	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:3:2:	4:1:1:1:	4:2:	C-4:C-4:C-3:S-2:	C-4:H-1:H-1:H-1:	C-4:S-2:	C(CH3)2(CHN)(SS)	C(CCCS)(H)3	S(CC3)(SC)	C(CH3)2(CHN)(SS)	C(CCCS)(H)3	S(CC3)(SC)	107.3875	5.875	4	107.3875	34.518	4	106.3472	31.299	5	106.6797	25.703	6	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:3:2:	4:1:1:1:	4:2:	C-4:C-4:C-3:S-2:	C-4:H-1:H-1:H-1:	C-4:S-2:	C(CHHN)(CH3)(CHH)(SS)	C(CCCS)(H)3	S(CC3)(SC)	C(CHHN)(CH3)(CHH)(SS)	C(CCCS)(H)3	S(CC3)(SC)	102.1860	0.000	1	102.1860	0.000	1	106.3472	31.299	5	106.6797	25.703	6	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:3:2:	4:4:1:1:	4:2:	C-4:C-4:C-3:S-2:	C-4:C-4:H-1:H-1:	C-4:C-2:	C(CCHH)(CH3)(CNO)(SC)	C(CCCS)(CF3)(H)2	S(CC3)(CN)	C(CCHH)(CH3)(CNO)(SC)	C(CCCS)(CF3)(H)2	S(CC3)(CN)	111.1540	0.000	1	111.1540	0.000	1	111.1540	0.000	1	111.1540	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	3:3:4:2:	4:2:	C-4:C-4:C-4:S-2:	C[5]-3:C[5]-3:C-4:O-2:	C-4:S-2:	C(CC[5]2O)(CH3)2(SS)	C(C[5]N[5]2)2(CCCS)(OC)	S(CC3)(SC)	C(CC[5]2O)(CH3)2(SS)	C(C[5]N[5]2)2(CCCS)(OC)	S(CC3)(SC)	110.3790	0.000	1	110.3790	0.000	1	110.3790	0.000	1	110.3790	0.000	1	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	3:4:1:1:	4:2:	C-4:C-4:C-4:S-2:	N-3:C-4:H-1:H-1:	C-4:S-2:	C(CHHN)(CH3)2(SS)	C(NC[6]H)(CCCS)(H)2	S(CC3)(SC)	C(CHHN)(CH3)2(SS)	C(NC[6]H)(CCCS)(H)2	S(CC3)(SC)	109.7077	2.579	3	109.7077	6.653	3	109.7077	6.653	3	109.5816	3.395	5	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	3:4:1:1:	4:2:	C-4:C-4:C-4:S-2:	N[5]-3:C-4:H-1:H-1:	C-4:S-2:	C(CN[5]HH)(CH3)2(SS)	C(N[5]C[5]2)(CCCS)(H)2	S(CC3)(SC)	C(CN[5]HH)(CH3)2(SS)	C(N[5]C[5]2)(CCCS)(H)2	S(CC3)(SC)	109.3925	0.392	2	109.3925	0.154	2	109.3925	0.154	2	109.5816	3.395	5	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	4:1:1:1:	4:2:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:S-2:	C(CC[5]2O)(CH3)2(SS)	C(CCCS)(H)3	S(CC3)(SC)	C(CC[5]2O)(CH3)2(SS)	C(CCCS)(H)3	S(CC3)(SC)	106.0080	8.062	2	106.0080	65.003	2	107.3912	23.035	12	107.2771	22.611	14	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	4:1:1:1:	4:2:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:S-2:	C(CHHN)(CH3)2(SS)	C(CCCS)(H)3	S(CC3)(SC)	C(CHHN)(CH3)2(SS)	C(CCCS)(H)3	S(CC3)(SC)	107.6592	4.735	6	107.6592	22.420	6	107.3912	23.035	12	107.2771	22.611	14	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	4:1:1:1:	4:2:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:S-2:	C(CN[5]HH)(CH3)2(SS)	C(CCCS)(H)3	S(CC3)(SC)	C(CN[5]HH)(CH3)2(SS)	C(CCCS)(H)3	S(CC3)(SC)	107.6808	4.888	4	107.6808	23.896	4	107.3912	23.035	12	107.2771	22.611	14	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	4:1:1:1:	4:2:	C[5]-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:S-2:	C(C[5]N[5]2H)(CH3)2(SS)	C(CC[5]CS)(H)3	S(CC[5]CC)(SC)	C(C[5]N[5]2H)(CH3)2(SS)	C(CC[5]CS)(H)3	S(CC[5]CC)(SC)	106.5930	6.282	2	106.5930	39.463	2	106.5930	39.463	2	107.2771	22.611	14	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	4:1:1:1:	4:4:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	B-4:C-4:	C(CH3)3(SB)	C(CCCS)(H)3	S(BHHN)(CC3)	C(CH3)3(SB)	C(CCCS)(H)3	S(BHHN)(CC3)	109.1963	3.631	3	109.1963	13.184	3	109.1963	13.184	3	108.6699	10.366	88	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	4:1:1:1:	4:4:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CCHN)(CH3)2(SC)	C(CCCS)(H)3	S(CC[6a]HH)(CC3)	C(CCHN)(CH3)2(SC)	C(CCCS)(H)3	S(CC[6a]HH)(CC3)	107.2138	4.404	4	107.2138	19.398	4	108.7248	10.051	83	108.6699	10.366	88	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	4:1:1:1:	4:4:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CCo2C)(CH3)2(SC)	C(CCCS)(H)3	S(CCHH)(CC3)	C(CCo2C)(CH3)2(SC)	C(CCCS)(H)3	S(CCHH)(CC3)	110.3885	1.066	12	110.3885	1.137	12	108.7248	10.051	83	108.6699	10.366	88	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	4:1:1:1:	4:4:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CH3)3(SC)	C(CCCS)(H)3	S(CBHH)(CC3)	C(CH3)3(SC)	C(CCCS)(H)3	S(CBHH)(CC3)	108.7960	2.533	12	108.7960	6.416	12	108.7248	10.051	83	108.6699	10.366	88	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	4:1:1:1:	4:4:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CH3)3(SC)	C(CCCS)(H)3	S(CCHH)(CC3)	C(CH3)3(SC)	C(CCCS)(H)3	S(CCHH)(CC3)	108.4105	3.333	15	108.4105	11.107	15	108.7248	10.051	83	108.6699	10.366	88	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	4:1:1:1:	4:4:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CH3)3(SC)	C(CCCS)(H)3	S(CC[6a]CH)(CC3)	C(CH3)3(SC)	C(CCCS)(H)3	S(CC[6a]CH)(CC3)	108.5083	3.505	3	108.5083	12.288	3	108.7248	10.051	83	108.6699	10.366	88	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	4:1:1:1:	4:4:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CH3)3(SC)	C(CCCS)(H)3	S(CC[6a]HH)(CC3)	C(CH3)3(SC)	C(CCCS)(H)3	S(CC[6a]HH)(CC3)	108.6002	3.419	33	108.6002	11.687	33	108.7248	10.051	83	108.6699	10.366	88	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	4:1:1:1:	4:4:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CHHN)(CH3)2(SC)	C(CCCS)(H)3	S(CCHH)(CC3)	C(CHHN)(CH3)2(SC)	C(CCCS)(H)3	S(CCHH)(CC3)	107.3995	5.076	4	107.3995	25.770	4	108.7248	10.051	83	108.6699	10.366	88	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	4:1:1:1:	4:4:	C[6]-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(C[6]C[6]2H)(CH3)2(SC)	C(CC[6]CS)(H)3	S(CC[6]CC)(CF3)	C(C[6]C[6]2H)(CH3)2(SC)	C(CC[6]CS)(H)3	S(CC[6]CC)(CF3)	105.6025	5.600	2	105.6025	31.355	2	105.6025	31.355	2	108.6699	10.366	88	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	4:1:1:1:	5:4:	C-4:C-4:C-4:S-2:	C-4:H-1:H-1:H-1:	P-5:C-4:	C(CH3)3(SP)	C(CCCS)(H)3	S(PC[6a]CuSS)(CC3)	C(CH3)3(SP)	C(CCCS)(H)3	S(PC[6a]CuSS)(CC3)	108.5787	4.814	3	108.5787	23.175	3	108.5787	23.175	3	108.5787	23.175	3	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	4:3:1:1:	4:4:	C-4:C-4:C-4:S-2:	C-4:N-3:H-1:H-1:	C-4:C-4:	C(CHHN)(CH3)2(SC)	C(CCCS)(NCH)(H)2	S(CCHH)(CC3)	C(CHHN)(CH3)2(SC)	C(CCCS)(NCH)(H)2	S(CCHH)(CC3)	113.2520	0.368	2	113.2520	0.135	2	113.2520	0.135	2	113.2520	0.135	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	909	0:SP3_SP3_SP3	C	C	S	4:4:4:2:	4:4:3:1:	4:4:	C-4:C-4:C-4:S-2:	C-4:N-4:C-3:H-1:	C-4:C-4:	C(CCHN)(CH3)2(SC)	C(CCCS)(NCHH)(COO)(H)	S(CC[6a]HH)(CC3)	C(CCHN)(CH3)2(SC)	C(CCCS)(NCHH)(COO)(H)	S(CC[6a]HH)(CC3)	109.5230	0.706	2	109.5230	0.498	2	109.5230	0.498	2	109.5230	0.498	2	112.6101	10.634	1288	112.6101	10.634	1288
490	490	916	0:SP3_SP3_SP3	C	C	O[5]	3:4:1:1:	4:4:1:1:	4:4:4:	O[5]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	B[5]-4:B[5]-4:C-4:	C(O[5]B[5]2)(CCHH)(H)2	C(CO[5]HH)(CCHH)(H)2	O[5](B[5]C[5,6a]Cl2)2(CCHH)	C(O[5]B[5]2)(CCHH)(H)2	C(CO[5]HH)(CCHH)(H)2	O[5](B[5]C[5,6a]Cl2)2(CCHH){2|C<3>}	114.1350	0.000	1	114.1350	0.000	1	114.1350	0.000	1	114.1350	0.000	1	114.1350	0.000	1	114.1350	0.000	1
490	490	917	0:SP3_SP3_SP3	C	C	P[4,4]	4:4:1:1:	4:1:1:1:	3:3:4:1:	P[4,4]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	P[3,4,4]-3:P[3,4,4]-3:C-4:Cl-1:	C(P[4,4]P[3,4,4]2Cl)(CH3)(H)2	C(CP[4,4]HH)(H)3	P[4,4](P[3,4,4]P[3,3,4]2)2(CCHH)(Cl)	C(P[4,4]P[3,4,4]2Cl)(CH3)(H)2	C(CP[4,4]HH)(H)3	P[4,4](P[3,4,4]P[3,3,4]2)2(CCHH)(Cl)	112.6260	0.000	1	112.6260	0.000	1	112.6260	0.000	1	112.6260	0.000	1	113.0853	8.938	13	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4,4]	4:4:4:1:	4:1:1:1:	3:3:4:1:	P[4,4]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	P[3,4,4]-3:P[3,4,4]-3:C-4:Cl-1:	C(P[4,4]P[3,4,4]2Cl)(CH3)2(H)	C(CP[4,4]CH)(H)3	P[4,4](P[3,4,4]P[3,3,4]2)2(CCCH)(Cl)	C(P[4,4]P[3,4,4]2Cl)(CH3)2(H)	C(CP[4,4]CH)(H)3	P[4,4](P[3,4,4]P[3,3,4]2)2(CCCH)(Cl)	110.1475	1.208	4	110.1475	1.460	4	110.1475	1.460	4	110.1475	1.460	4	113.0853	8.938	13	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4,4]	4:4:4:1:	4:1:1:1:	4:4:4:4:	P[4,4]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	B[3x4]-4:B[3x4]-4:C-4:C-4:	C(P[4,4]B[3x4]2C)(CH3)2(H)	C(CP[4,4]CH)(H)3	P[4,4](B[3x4]Se[4,4]P[4,4]C)2(CCCH)2	C(P[4,4]B[3x4]2C)(CH3)2(H)	C(CP[4,4]CH)(H)3	P[4,4](B[3x4]Se[4,4]P[4,4]C)2(CCCH)2{2|C<4>}	114.6116	2.660	8	114.6116	7.073	8	114.6116	7.073	8	114.6116	7.073	8	113.0853	8.938	13	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:1:1:	4:1:1:1:	4:4:4:4:	P[4]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	B[4]-4:B[4]-4:C-4:C-4:	C(P[4]B[4]2C)(CH3)(H)2	C(CP[4]HH)(H)3	P[4](B[4]C[6a]2P[4])2(CCHH)2	C(P[4]B[4]2C)(CH3)(H)2	C(CP[4]HH)(H)3	P[4](B[4]C[6a]2P[4])2(CCHH)2{2|C<4>,8|C<3>}	114.6410	0.610	4	114.6410	0.372	4	114.6410	0.372	4	115.1888	0.973	6	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:1:1:	4:1:1:1:	4:4:4:4:	P[4]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	In[4]-4:In[4]-4:C-4:C-4:	C(P[4]In[4]2C)(CH3)(H)2	C(CP[4]HH)(H)3	P[4](In[4]C[6a]2P[4])2(CCHH)2	C(P[4]In[4]2C)(CH3)(H)2	C(CP[4]HH)(H)3	P[4](In[4]C[6a]2P[4])2(CCHH)2{2|C<4>,8|C<3>}	116.2845	0.383	2	116.2845	0.146	2	116.2845	0.146	2	115.1888	0.973	6	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:1:1:	4:2:1:1:	3:3:4:2:	P[4]-4:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	N[4]-3:N[4]-3:C-4:N-2:	C(P[4]N[4]2N)(CCHH)(H)2	C(CP[4]HH)(CN)(H)2	P[4](N[4]P[4]C)2(CCHH)(NC)	C(P[4]N[4]2N)(CCHH)(H)2	C(CP[4]HH)(CN)(H)2	P[4](N[4]P[4]C)2(CCHH)(NC){1|N<3>}	114.1740	0.000	1	114.1740	0.000	1	114.1740	0.000	1	114.1740	0.000	1	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:1:1:	4:2:1:1:	3:3:4:3:	P[4]-4:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	N[4]-3:N[4]-3:C-4:N-3:	C(P[4]N[4]2N)(CCHH)(H)2	C(CP[4]HH)(CN)(H)2	P[4](N[4]P[4]C)2(CCHH)(NCH)	C(P[4]N[4]2N)(CCHH)(H)2	C(CP[4]HH)(CN)(H)2	P[4](N[4]P[4]C)2(CCHH)(NCH){1|N<2>}	115.6280	0.000	1	115.6280	0.000	1	115.6280	0.000	1	115.6280	0.000	1	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:1:1:	4:4:1:1:	4:4:4:4:	P[4]-4:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[4]-4:C[4]-4:C-4:B-4:	C(P[4]C[4]2B)(CCHH)(H)2	C(CC[6a]HH)(CP[4]HH)(H)2	P[4](C[4]C[4]CH)2(CCHH)(BH3)	C(P[4]C[4]2B)(CCHH)(H)2	C(CC[6a]HH)(CP[4]HH)(H)2	P[4](C[4]C[4]CH)2(CCHH)(BH3){2|H<1>}	114.6250	0.000	1	114.6250	0.000	1	113.5635	2.254	2	113.5635	2.254	2	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:1:1:	4:4:1:1:	4:4:4:4:	P[4]-4:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[4]-4:C[4]-4:C-4:B-4:	C(P[4]C[4]2B)(CCHH)(H)2	C(CC[6a]HH)(CP[4]HH)(H)2	P[4](C[4]C[4]C[6]H)2(CCHH)(BH3)	C(P[4]C[4]2B)(CCHH)(H)2	C(CC[6a]HH)(CP[4]HH)(H)2	P[4](C[4]C[4]C[6]H)2(CCHH)(BH3){4|C<4>,4|H<1>}	112.5020	0.000	1	112.5020	0.000	1	113.5635	2.254	2	113.5635	2.254	2	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:1:1:	4:4:4:1:	2:2:4:4:	P[4]-4:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	S[4]-2:S[4]-2:C-4:C-4:	C(P[4]S[4]2C)(CCCH)(H)2	C(CP[4]HH)(CH3)2(H)	P[4](S[4]In[3x4])2(CCHH)2	C(P[4]S[4]2C)(CCCH)(H)2	C(CP[4]HH)(CH3)2(H)	P[4](S[4]In[3x4])2(CCHH)2{4|S<2>}	117.6450	1.417	2	117.6450	2.008	2	117.6450	2.008	2	117.6450	2.008	2	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:1:	4:1:1:1:	4:3:4:4:	P[4]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[4,4]-4:N[4]-3:C-4:C-4:	C(P[4]C[4,4]N[4]C)(CH3)2(H)	C(CP[4]CH)(H)3	P[4](C[4,4]Ge[4,4]2C[6a])(N[4]Ge[4,4]Si)(CCCH)2	C(P[4]C[4,4]N[4]C)(CH3)2(H)	C(CP[4]CH)(H)3	P[4](C[4,4]Ge[4,4]2C[6a])(N[4]Ge[4,4]Si)(CCCH)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>}	113.8441	2.728	8	113.8441	7.444	8	113.8441	7.444	8	113.7578	6.870	12	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:1:	4:1:1:1:	4:3:4:4:	P[4]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[4,6,6]-4:N[4]-3:C-4:C-4:	C(P[4]C[4,6,6]N[4]C)(CH3)2(H)	C(CP[4]CH)(H)3	P[4](C[4,6,6]Ge[4,6,6]Ge[3x6]C[6a])(N[4]Ge[4,6,6]Si)(CCCH)2	C(P[4]C[4,6,6]N[4]C)(CH3)2(H)	C(CP[4]CH)(H)3	P[4](C[4,6,6]Ge[4,6,6]Ge[3x6]C[6a])(N[4]Ge[4,6,6]Si)(CCCH)2{1|C<3>,1|C<4>,1|N<2>,2|N<3>}	113.5850	2.786	4	113.5850	7.764	4	113.5850	7.764	4	113.7578	6.870	12	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:1:	4:1:1:1:	4:4:4:4:	P[4]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	B[4]-4:B[4]-4:C-4:C-4:	C(P[4]B[4]2C)(CH3)2(H)	C(CP[4]CH)(H)3	P[4](B[4]P[4]BrC)2(CCCH)2	C(P[4]B[4]2C)(CH3)2(H)	C(CP[4]CH)(H)3	P[4](B[4]P[4]BrC)2(CCCH)2{2|C<4>}	115.1707	2.891	4	115.1707	8.358	4	114.3355	3.438	28	114.3355	3.438	28	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:1:	4:1:1:1:	4:4:4:4:	P[4]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	B[4]-4:B[4]-4:C-4:C-4:	C(P[4]B[4]2C)(CH3)2(H)	C(CP[4]CH)(H)3	P[4](B[4]P[4]CH)(B[4]P[4]CO)(CCCH)2	C(P[4]B[4]2C)(CH3)2(H)	C(CP[4]CH)(H)3	P[4](B[4]P[4]CH)(B[4]P[4]CO)(CCCH)2{2|C<4>}	112.9784	1.992	8	112.9784	3.969	8	114.3355	3.438	28	114.3355	3.438	28	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:1:	4:1:1:1:	4:4:4:4:	P[4]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	B[4]-4:B[4]-4:C-4:C-4:	C(P[4]B[4]2C)(CH3)2(H)	C(CP[4]CH)(H)3	P[4](B[4]P[4]ClC)2(CCCH)2	C(P[4]B[4]2C)(CH3)2(H)	C(CP[4]CH)(H)3	P[4](B[4]P[4]ClC)2(CCCH)2{2|C<4>}	114.7895	1.218	8	114.7895	1.483	8	114.3355	3.438	28	114.3355	3.438	28	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:1:	4:1:1:1:	4:4:4:4:	P[4]-4:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	B[4]-4:B[4]-4:C-4:C-4:	C(P[4]B[4]2C)(CH3)2(H)	C(CP[4]CH)(H)3	P[4](B[4]P[4]SnC)(B[4]P[4]CH)(CCCH)2	C(P[4]B[4]2C)(CH3)2(H)	C(CP[4]CH)(H)3	P[4](B[4]P[4]SnC)(B[4]P[4]CH)(CCCH)2{2|C<4>}	114.8211	1.103	8	114.8211	1.217	8	114.3355	3.438	28	114.3355	3.438	28	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:4:	4:1:1:1:	2:2:4:1:	P[4]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	S[4]-2:S[4]-2:C-4:S-1:	C(P[4]S[4]2S)(CH3)3	C(CP[4]CC)(H)3	P[4](S[4]P[4])2(CC3)(S)	C(P[4]S[4]2S)(CH3)3	C(CP[4]CC)(H)3	P[4](S[4]P[4])2(CC3)(S){1|C<4>,1|S<1>}	109.1755	3.068	2	109.1755	9.413	2	109.1755	9.413	2	109.1755	9.413	2	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:4:	4:1:1:1:	3:3:4:1:	P[4]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[4]-3:P[4]-3:C-4:H-1:	C(P[4]P[4]2H)(CH3)3	C(CP[4]CC)(H)3	P[4](P[4]P[4]C)2(CC3)(H)	C(P[4]P[4]2H)(CH3)3	C(CP[4]CC)(H)3	P[4](P[4]P[4]C)2(CC3)(H){1|C<4>}	107.9887	0.646	3	107.9887	0.417	3	107.9887	0.417	3	107.9887	0.417	3	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:4:	4:1:1:1:	3:3:4:4:	P[4]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[4,6a]-3:C[4,6a]-3:B-4:C-4:	C(P[4]C[4,6a]2B)(CH3)3	C(CP[4]CC)(H)3	P[4](C[4,6a]C[4,6a,6a]C[6a])2(BH3)(CC3)	C(P[4]C[4,6a]2B)(CH3)3	C(CP[4]CC)(H)3	P[4](C[4,6a]C[4,6a,6a]C[6a])2(BH3)(CC3){2|H<1>,3|C<3>}	108.5703	1.935	6	108.5703	3.745	6	108.5703	3.745	6	109.1872	5.289	18	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:4:	4:1:1:1:	3:3:4:4:	P[4]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[4]-3:P[4]-3:C-4:C-4:	C(P[4]C[4]P[4]C)(CH3)3	C(CP[4]CC)(H)3	P[4](C[4]P[4]N)(P[4]P[4]C)(CC3)(CH3)	C(P[4]C[4]P[4]C)(CH3)3	C(CP[4]CC)(H)3	P[4](C[4]P[4]N)(P[4]P[4]C)(CC3)(CH3){1|C<4>}	108.4923	1.076	3	108.4923	1.158	3	108.4923	1.158	3	109.1872	5.289	18	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:4:	4:1:1:1:	3:3:4:4:	P[4]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Ga[4]-3:Ga[4]-3:C-4:C-4:	C(P[4]Ga[4]2C)(CH3)3	C(CP[4]CC)(H)3	P[4](Ga[4]Ga[4]P)2(CC3)2	C(P[4]Ga[4]2C)(CH3)3	C(CP[4]CC)(H)3	P[4](Ga[4]Ga[4]P)2(CC3)2{2|P<3>}	110.2792	3.337	6	110.2792	11.137	6	110.2792	11.137	6	109.1872	5.289	18	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:4:	4:1:1:1:	3:3:4:4:	P[4]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	P[4]-3:P[4]-3:C-4:C-4:	C(P[4]P[4]2C)(CH3)3	C(CP[4]CC)(H)3	P[4](P[4]P[4]C)2(CC3)(CH3)	C(P[4]P[4]2C)(CH3)3	C(CP[4]CC)(H)3	P[4](P[4]P[4]C)2(CC3)(CH3){1|C<4>}	108.9320	1.025	3	108.9320	1.051	3	108.9320	1.051	3	109.1872	5.289	18	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:4:	4:1:1:1:	3:4:4:4:	P[4]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[4]-3:C[4]-4:C-4:C-4:	C(P[4]C[4]N[4]C)(CH3)3	C(CP[4]CC)(H)3	P[4](N[4]C[6a]B[4])(C[4]B[4]HH)(CC3)2	C(P[4]C[4]N[4]C)(CH3)3	C(CP[4]CC)(H)3	P[4](N[4]C[6a]B[4])(C[4]B[4]HH)(CC3)2{4|C<3>}	110.3912	2.741	6	110.3912	7.512	6	110.3912	7.512	6	110.3912	7.512	6	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:4:	4:1:1:1:	4:3:4:4:	P[4]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[4]-4:N[4]-3:C-4:C-4:	C(P[4]C[4]N[4]C)(CH3)3	C(CP[4]CC)(H)3	P[4](C[4]C[6a]B[4]H)(N[4]B[4]Si)(CC3)2	C(P[4]C[4]N[4]C)(CH3)3	C(CP[4]CC)(H)3	P[4](C[4]C[6a]B[4]H)(N[4]B[4]Si)(CC3)2{4|C<3>}	110.2063	3.014	6	110.2063	9.083	6	110.2063	9.083	6	110.2063	9.083	6	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:4:	4:1:1:1:	4:4:4:1:	P[4]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Ga[4]-4:Ga[4]-4:C-4:H-1:	C(P[4]Ga[4]2H)(CH3)3	C(CP[4]CC)(H)3	P[4](Ga[4]P[4]CC)2(CC3)(H)	C(P[4]Ga[4]2H)(CH3)3	C(CP[4]CC)(H)3	P[4](Ga[4]P[4]CC)2(CC3)(H){1|C<4>,1|H<1>}	108.6538	1.181	4	108.6538	1.396	4	108.6538	1.396	4	108.6538	1.396	4	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:4:	4:1:1:1:	4:4:4:4:	P[4]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[4]-4:B[4]-4:C-4:C-4:	C(P[4]B[4]2C)(CH3)3	C(CP[4]CC)(H)3	P[4](B[4]P[4]Cl2)2(CC3)2	C(P[4]B[4]2C)(CH3)3	C(CP[4]CC)(H)3	P[4](B[4]P[4]Cl2)2(CC3)2{2|C<4>}	110.9232	0.334	6	110.9232	0.112	6	110.9232	0.112	6	110.6277	5.591	12	112.0705	10.510	103	112.1842	10.358	116
490	490	917	0:SP3_SP3_SP3	C	C	P[4]	4:4:4:4:	4:1:1:1:	4:4:4:4:	P[4]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[4]-4:C[4]-4:C-4:C-4:	C(P[4]C[4]2C)(CH3)3	C(CP[4]CC)(H)3	P[4](C[4]P[4]CH)2(CC3)(CH3)	C(P[4]C[4]2C)(CH3)3	C(CP[4]CC)(H)3	P[4](C[4]P[4]CH)2(CC3)(CH3){1|C<4>}	110.3322	3.461	6	110.3322	11.980	6	110.3322	11.980	6	110.6277	5.591	12	112.0705	10.510	103	112.1842	10.358	116
490	490	919	0:SP3_SP3_SP3	C	C	S[3]	3:4:4:1:	4:1:1:1:	8:3:4:	S[3]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	Nb[3,3]-8:S[3]-3:C-4:	C(S[3]Nb[3,3]S[3])(CH3)2(H)	C(CS[3]CH)(H)3	S[3](Nb[3,3]S[3]3Cl4)(S[3]Nb[3,3]C)(CCCH)	C(S[3]Nb[3,3]S[3])(CH3)2(H)	C(CS[3]CH)(H)3	S[3](Nb[3,3]S[3]3Cl4)(S[3]Nb[3,3]C)(CCCH){2|C<4>}	107.6296	2.749	8	107.6296	7.557	8	107.6296	7.557	8	107.6296	7.557	8	107.6296	7.557	8	107.6296	7.557	8
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:2:2:4:	4:4:1:1:	3:4:	Se-2:Se-2:Se-2:C-4:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SeC[6a])3(CCHH)	C(CCHH)(CSe3)(H)2	Se(C[6a]C[6a]2)(CSe2C)	C(SeC[6a])3(CCHH)	C(CCHH)(CSe3)(H)2	Se(C[6a]C[6a]2)(CSe2C)	111.0920	2.211	3	111.0920	4.890	3	111.0920	4.890	3	111.0920	4.890	3	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:1:1:	4:1:1:1:	4:4:	Se-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	Ge[4]-4:C-4:	C(SeGe[4])(CH3)(H)2	C(CSeHH)(H)3	Se(Ge[4]Ge[4]N[4]2)(CCHH)	C(SeGe[4])(CH3)(H)2	C(CSeHH)(H)3	Se(Ge[4]Ge[4]N[4]2)(CCHH)	110.4507	1.024	4	110.4507	1.048	4	110.3930	0.652	6	110.3930	0.652	6	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:1:1:	4:1:1:1:	4:4:	Se-2:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	Ge[4]-4:C-4:	C(SeGe[4])(CH3)(H)2	C(CSeHH)(H)3	Se(Ge[4]N[4]2Se)(CCHH)	C(SeGe[4])(CH3)(H)2	C(CSeHH)(H)3	Se(Ge[4]N[4]2Se)(CCHH)	110.2775	0.279	2	110.2775	0.078	2	110.3930	0.652	6	110.3930	0.652	6	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:1:1:	4:2:1:1:	3:4:	Se-2:C-4:H-1:H-1:	C-4:N-2:H-1:H-1:	C[6a]-3:C-4:	C(SeC[6a])(CHHN)(H)2	C(CSeHH)(NC)(H)2	Se(C[6a]C[6a]2)(CCHH)	C(SeC[6a])(CHHN)(H)2	C(CSeHH)(NC)(H)2	Se(C[6a]C[6a]2)(CCHH)	112.6890	0.000	1	112.6890	0.000	1	112.6890	0.000	1	112.6890	0.000	1	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:1:1:	4:3:1:1:	4:4:	Se-2:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:C-4:	C(SeC[5])(CHHN)(H)2	C(CSeHH)(NCC)(H)2	Se(C[5]C[5]2Fe)(CCHH)	C(SeC[5])(CHHN)(H)2	C(CSeHH)(NCC)(H)2	Se(C[5]C[5]2Fe)(CCHH)	113.0055	2.910	14	113.0055	8.470	14	113.0055	8.470	14	113.0055	8.470	14	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:1:1:	4:4:1:1:	3:4:	Se-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-3:C-4:	C(SeC[5])(CCHH)(H)2	C(CSeHH)2(H)2	Se(C[5]C[5]S[5])(CCHH)	C(SeC[5])(CCHH)(H)2	C(CSeHH)2(H)2	Se(C[5]C[5]S[5])(CCHH)	116.6300	0.129	2	116.6300	0.017	2	116.6300	0.017	2	113.2915	6.531	8	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:1:1:	4:4:1:1:	3:4:	Se-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SeC[6a])(CCHH)(H)2	C(CSeHH)(CCHH)(H)2	Se(C[6a]C[6a]2)(CCHH)	C(SeC[6a])(CCHH)(H)2	C(CSeHH)(CCHH)(H)2	Se(C[6a]C[6a]2)(CCHH)	110.9933	1.935	3	110.9933	3.744	3	111.5743	3.846	4	113.2915	6.531	8	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:1:1:	4:4:1:1:	3:4:	Se-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SeC[6a])(CCHH)(H)2	C(CSeHH)(CHHN)(H)2	Se(C[6a]C[6a]2)(CCHH)	C(SeC[6a])(CCHH)(H)2	C(CSeHH)(CHHN)(H)2	Se(C[6a]C[6a]2)(CCHH)	113.3170	0.000	1	113.3170	0.000	1	111.5743	3.846	4	113.2915	6.531	8	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:1:1:	4:4:1:1:	3:4:	Se-2:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[6a]-3:C-4:	C(SeC[6a])(CHHN)(H)2	C(CSeHH)(NMnCH)(H)2	Se(C[6a]C[6a]2)(CCHH)	C(SeC[6a])(CHHN)(H)2	C(CSeHH)(NMnCH)(H)2	Se(C[6a]C[6a]2)(CCHH)	113.2190	0.000	1	113.2190	0.000	1	113.2190	0.000	1	113.2915	6.531	8	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:1:1:	4:4:1:1:	3:4:	Se-2:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(SeC[6a])(CHHP)(H)2	C(PC[6a]2Pt)(CSeHH)(H)2	Se(C[6a]C[6a]2)(CCHH)	C(SeC[6a])(CHHP)(H)2	C(PC[6a]2Pt)(CSeHH)(H)2	Se(C[6a]C[6a]2)(CCHH)	113.5560	0.000	1	113.5560	0.000	1	113.5560	0.000	1	113.2915	6.531	8	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:1:1:	4:4:1:1:	4:4:	Se-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:	C(SeC[5])(CCHH)(H)2	C(CSeHH)(CHHS)(H)2	Se(C[5]C[5]2Fe)(CCHH)	C(SeC[5])(CCHH)(H)2	C(CSeHH)(CHHS)(H)2	Se(C[5]C[5]2Fe)(CCHH)	110.7870	3.792	2	110.7870	14.376	2	111.3195	8.114	6	111.8721	8.900	7	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:1:1:	4:4:1:1:	4:4:	Se-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5]-4:C-4:	C(SeC[5])(CCHH)(H)2	C(CSeHH)2(H)2	Se(C[5]C[5]2Fe)(CCHH)	C(SeC[5])(CCHH)(H)2	C(CSeHH)2(H)2	Se(C[5]C[5]2Fe)(CCHH)	111.5857	2.907	4	111.5857	8.449	4	111.3195	8.114	6	111.8721	8.900	7	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:1:1:	4:4:1:1:	4:4:	Se-2:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6]-4:C-4:	C(SeC[6])(CCHH)(H)2	C(CSeHH)(CH3)(H)2	Se(C[6]C[6]O[6]H)(CCHH)	C(SeC[6])(CCHH)(H)2	C(CSeHH)(CH3)(H)2	Se(C[6]C[6]O[6]H)(CCHH)	115.1880	0.000	1	115.1880	0.000	1	115.1880	0.000	1	111.8721	8.900	7	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:1:1:	4:4:4:1:	4:4:	Se-2:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5]-4:C-4:	C(SeC[5])(CCCH)(H)2	C(CC[6a]HH)(CSeHH)2(H)	Se(C[5]C[5]2Fe)(CCHH)	C(SeC[5])(CCCH)(H)2	C(CC[6a]HH)(CSeHH)2(H)	Se(C[5]C[5]2Fe)(CCHH)	114.2248	0.691	4	114.2248	0.477	4	114.2248	0.477	4	114.2248	0.477	4	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:4:3:	4:1:1:1:	3:4:	Se-2:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SeC[6a])(CCHO)(CH3)(COO)	C(CSeCC)(H)3	Se(C[6a]C[6a]2)(CC3)	C(SeC[6a])(CCHO)(CH3)(COO)	C(CSeCC)(H)3	Se(C[6a]C[6a]2)(CC3)	109.2460	0.000	1	109.2460	0.000	1	109.2460	0.000	1	109.2460	0.000	1	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:4:3:	4:4:2:1:	3:4:	Se-2:C-4:C-4:C-3:	C-4:C-4:O-2:H-1:	C[6a]-3:C-4:	C(SeC[6a])(CCHO)(CH3)(COO)	C(CSeCC)(CCHN)(OH)(H)	Se(C[6a]C[6a]2)(CC3)	C(SeC[6a])(CCHO)(CH3)(COO)	C(CSeCC)(CCHN)(OH)(H)	Se(C[6a]C[6a]2)(CC3)	103.5820	0.000	1	103.5820	0.000	1	103.5820	0.000	1	103.5820	0.000	1	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:4:4:	4:1:1:1:	2:4:	Se-2:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Nb[10x3]-2:C-4:	C(SeNb[10x3])(CH3)3	C(CSeCC)(H)3	Se(Nb[10x3]C[3,3,5]10Se)(CC3)	C(SeNb[10x3])(CH3)3	C(CSeCC)(H)3	Se(Nb[10x3]C[3,3,5]10Se)(CC3)	108.9000	3.623	6	108.9000	13.127	6	108.9000	13.127	6	108.9000	13.127	6	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	2:4:4:4:	4:1:1:1:	3:4:	Se-2:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:	C(SeC[6a])(CH3)3	C(CSeCC)(H)3	Se(C[6a]C[6a]2)(CC3)	C(SeC[6a])(CH3)3	C(CSeCC)(H)3	Se(C[6a]C[6a]2)(CC3)	107.9869	4.164	17	107.9869	17.335	17	107.9869	17.335	17	107.9869	17.335	17	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	3:2:4:1:	4:4:4:1:	3:4:	C-3:Se-2:C-4:H-1:	S-4:C-4:C-4:H-1:	C[6a]-3:C-4:	C(CC[6a]O)(SeC[6a])(CCHS)(H)	C(SC[6a]OO)(CSeCH)(CCHH)(H)	Se(C[6a]C[6a]2)(CCCH)	C(CC[6a]O)(SeC[6a])(CCHS)(H)	C(SC[6a]OO)(CSeCH)(CCHH)(H)	Se(C[6a]C[6a]2)(CCCH)	111.5570	0.000	1	111.5570	0.000	1	111.5570	0.000	1	111.5570	0.000	1	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	3:4:2:1:	4:1:1:1:	4:2:	C[6a]-3:C-4:Se-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CH3)(SeC)(H)	C(CC[6a]SeH)(H)3	Se(CC[6a]CH)(CN)	C(C[6a]C[6a]2)(CH3)(SeC)(H)	C(CC[6a]SeH)(H)3	Se(CC[6a]CH)(CN)	109.5430	0.790	6	109.5430	0.624	6	109.5430	0.624	6	109.5430	0.624	6	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	3:4:2:1:	4:1:1:1:	4:4:	C-3:C-4:Se-2:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CC[6a]O)(CH3)(SeC)(H)	C(CSeCH)(H)3	Se(CCCH)2	C(CC[6a]O)(CH3)(SeC)(H)	C(CSeCH)(H)3	Se(CCCH)2	112.8745	2.712	2	112.8745	7.354	2	112.8745	7.354	2	112.8745	7.354	2	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	3:3:4:1:	3:4:	C-4:Se-2:H-1:H-1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C-4:	C(CC[6a]CH)(SeC[6a])(H)2	C(C[6a]C[6a]2)(CC[6a]N)(CSeHH)(H)	Se(C[6a]C[6a]2)(CCHH)	C(CC[6a]CH)(SeC[6a])(H)2	C(C[6a]C[6a]2)(CC[6a]N)(CSeHH)(H)	Se(C[6a]C[6a]2)(CCHH)	108.1780	2.444	2	108.1780	5.972	2	108.1780	5.972	2	111.1852	10.235	5	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	3:3:4:1:	3:4:	C-4:Se-2:H-1:H-1:	C[6a]-3:N[5a]-3:C-4:H-1:	C[6a]-3:C-4:	C(CC[6a]N[5a]H)(SeC[6a])(H)2	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CSeHH)(H)	Se(C[6a]C[6a]2)(CCHH)	C(CC[6a]N[5a]H)(SeC[6a])(H)2	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CSeHH)(H)	Se(C[6a]C[6a]2)(CCHH)	112.2130	0.000	1	112.2130	0.000	1	112.2130	0.000	1	111.1852	10.235	5	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	3:3:4:1:	3:4:	C-4:Se-2:H-1:H-1:	N[5]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:	C(CC[6a]N[5]H)(SeC[6a])(H)2	C(N[5]C[5]S[5])(C[6a]C[6a]2)(CSeHH)(H)	Se(C[6a]C[6a]2)(CCHH)	C(CC[6a]N[5]H)(SeC[6a])(H)2	C(N[5]C[5]S[5])(C[6a]C[6a]2)(CSeHH)(H)	Se(C[6a]C[6a]2)(CCHH)	113.6785	1.842	2	113.6785	3.393	2	113.6785	3.393	2	111.1852	10.235	5	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	3:4:1:1:	4:4:	C-4:Se-2:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-4:	C(CN[5]HH)(SeC)(H)2	C(N[5]C[5,6a]C[5])(CSeHH)(H)2	Se(CCHH)2	C(CN[5]HH)(SeC)(H)2	C(N[5]C[5,6a]C[5])(CSeHH)(H)2	Se(CCHH)2	115.1165	0.227	2	115.1165	0.052	2	115.1165	0.052	2	114.1680	1.309	4	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	3:4:1:1:	4:4:	C-4:Se-2:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:	C(CN[5a]HH)(SeC)(H)2	C(N[5a]C[5a]N[5a])(CSeHH)(H)2	Se(CCHH)2	C(CN[5a]HH)(SeC)(H)2	C(N[5a]C[5a]N[5a])(CSeHH)(H)2	Se(CCHH)2	113.2195	0.527	2	113.2195	0.278	2	113.2195	0.278	2	114.1680	1.309	4	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	3:4:3:1:	3:4:	C-4:Se-2:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:	C(CC[6a]CH)(SeC[6a])(H)2	C(C[6a]C[6a]2)(CSeHH)(CCC)(H)	Se(C[6a]C[6a]2)(CCHH)	C(CC[6a]CH)(SeC[6a])(H)2	C(C[6a]C[6a]2)(CSeHH)(CCC)(H)	Se(C[6a]C[6a]2)(CCHH)	112.1860	0.000	1	112.1860	0.000	1	112.1860	0.000	1	112.1860	0.000	1	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:2:1:1:	4:4:	C-4:Se-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:	C(CHHO)(SeC)(H)2	C(CSeHH)(OC)(H)2	Se(CCHH)2	C(CHHO)(SeC)(H)2	C(CSeHH)(OC)(H)2	Se(CCHH)2	113.3445	1.851	6	113.3445	3.427	6	113.3876	3.582	10	113.6351	4.009	12	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:2:1:1:	4:4:	C-4:Se-2:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:C-4:	C(CHHO)(SeC)(H)2	C(CSeHH)(OC)(H)2	Se(CC[6a]HH)(CCHH)	C(CHHO)(SeC)(H)2	C(CSeHH)(OC)(H)2	Se(CC[6a]HH)(CCHH)	113.4523	2.241	4	113.4523	5.024	4	113.3876	3.582	10	113.6351	4.009	12	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:2:1:1:	4:4:	C-4:Se-2:H-1:H-1:	C-4:Se-2:H-1:H-1:	P-4:C-4:	C(CSeHH)(SeP)(H)2	C(CSeHH)(SeP)(H)2	Se(PC[6a]SeO)(CCHH)	C(CSeHH)(SeP)(H)2	C(CSeHH)(SeP)(H)2	Se(PC[6a]SeO)(CCHH)	114.8725	2.862	2	114.8725	8.189	2	114.8725	8.189	2	113.6351	4.009	12	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:3:1:1:	4:4:	C-4:Se-2:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:C-4:	C(CCHH)(SeC)(H)2	C(CSeHH)(COO)(H)2	Se(CCHH)2	C(CCHH)(SeC)(H)2	C(CSeHH)(COO)(H)2	Se(CCHH)2	110.1140	0.973	2	110.1140	0.947	2	110.1140	0.947	2	110.1140	0.947	2	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:4:1:1:	4:2:	C-4:Se-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-2:	C(CCHH)(SeC)(H)2	C(CSeHH)(CCHH)(H)2	Se(CCHH)(CC)	C(CCHH)(SeC)(H)2	C(CSeHH)(CCHH)(H)2	Se(CCHH)(CC)	114.0643	0.434	4	114.0643	0.188	4	113.8988	1.068	8	113.5559	1.644	10	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:4:1:1:	4:2:	C-4:Se-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-2:	C(CCHH)(SeC)(H)2	C(CSeHH)2(H)2	Se(CCHH)(CC)	C(CCHH)(SeC)(H)2	C(CSeHH)2(H)2	Se(CCHH)(CC)	113.7332	1.493	4	113.7332	2.230	4	113.8988	1.068	8	113.5559	1.644	10	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:4:1:1:	4:2:	C-4:Se-2:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:C-2:	C(CC[6]HH)(SeC)(H)2	C(C[6]C[6]2C)(CSeHH)(H)2	Se(CCHH)(CN)	C(CC[6]HH)(SeC)(H)2	C(C[6]C[6]2C)(CSeHH)(H)2	Se(CCHH)(CN)	112.1845	1.620	2	112.1845	2.624	2	112.1845	2.624	2	113.5559	1.644	10	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:4:1:1:	4:4:	C-4:Se-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SeC)(H)2	C(CSeHH)(CCHH)(H)2	Se(CC[6a]HH)(CCHH)	C(CCHH)(SeC)(H)2	C(CSeHH)(CCHH)(H)2	Se(CC[6a]HH)(CCHH)	118.0550	3.625	2	118.0550	13.138	2	113.5561	5.818	44	113.5807	5.162	52	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:4:1:1:	4:4:	C-4:Se-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SeC)(H)2	C(CSeHH)(CCHN)(H)2	Se(CCHH)(CH3)	C(CCHH)(SeC)(H)2	C(CSeHH)(CCHN)(H)2	Se(CCHH)(CH3)	114.1600	0.981	2	114.1600	0.963	2	113.5561	5.818	44	113.5807	5.162	52	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:4:1:1:	4:4:	C-4:Se-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SeC)(H)2	C(CSeHH)(CHHS)(H)2	Se(CCHH)2	C(CCHH)(SeC)(H)2	C(CSeHH)(CHHS)(H)2	Se(CCHH)2	114.3680	1.574	2	114.3680	2.478	2	113.5561	5.818	44	113.5807	5.162	52	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:4:1:1:	4:4:	C-4:Se-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SeC)(H)2	C(CSeHH)2(H)2	Se(CCHH)2	C(CCHH)(SeC)(H)2	C(CSeHH)2(H)2	Se(CCHH)2	113.0303	2.253	34	113.0303	5.077	34	113.5561	5.818	44	113.5807	5.162	52	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:4:1:1:	4:4:	C-4:Se-2:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CCHH)(SeC)(H)2	C(CSeHH)2(H)2	Se(CC[6a]HH)(CCHH)	C(CCHH)(SeC)(H)2	C(CSeHH)2(H)2	Se(CC[6a]HH)(CCHH)	115.0685	1.292	4	115.0685	1.669	4	113.5561	5.818	44	113.5807	5.162	52	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:4:1:1:	4:4:	C-4:Se-2:H-1:H-1:	C-4:C-4:H-1:H-1:	P-4:C-4:	C(CCHH)(SeP)(H)2	C(CSeHH)(CCHH)(H)2	Se(PC[6a]SeO)(CCHH)	C(CCHH)(SeP)(H)2	C(CSeHH)(CCHH)(H)2	Se(PC[6a]SeO)(CCHH)	114.0736	0.825	5	114.0736	0.681	5	114.1250	0.582	7	113.5807	5.162	52	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:4:1:1:	4:4:	C-4:Se-2:H-1:H-1:	C-4:C-4:H-1:H-1:	P-4:C-4:	C(CCHH)(SeP)(H)2	C(CSeHH)2(H)2	Se(PC[6a]SeO)(CCHH)	C(CCHH)(SeP)(H)2	C(CSeHH)2(H)2	Se(PC[6a]SeO)(CCHH)	114.2535	0.851	2	114.2535	0.724	2	114.1250	0.582	7	113.5807	5.162	52	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:4:1:1:	4:4:	C-4:Se-2:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:C-4:	C(CHHN)(SeC)(H)2	C(CSeHH)(NMnCH)(H)2	Se(CC[6a]HH)(CCHH)	C(CHHN)(SeC)(H)2	C(CSeHH)(NMnCH)(H)2	Se(CC[6a]HH)(CCHH)	110.8510	0.000	1	110.8510	0.000	1	110.8510	0.000	1	113.5807	5.162	52	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:4:2:1:	4:4:	C-4:Se-2:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:C-4:	C(CCHO)(SeC)(H)2	C(CSeHH)(CH3)(OP)(H)	Se(CCHH)2	C(CCHO)(SeC)(H)2	C(CSeHH)(CH3)(OP)(H)	Se(CCHH)2	117.5200	0.810	2	117.5200	0.657	2	117.5200	0.657	2	117.5200	0.657	2	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:4:3:1:	4:2:	C-4:Se-2:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:Se-2:	C(CCHN)(SeSe)(H)2	C(CSeHH)(CCCH)(NHS)(H)	Se(CCHH)(SeC)	C(CCHN)(SeSe)(H)2	C(CSeHH)(CCCH)(NHS)(H)	Se(CCHH)(SeC)	114.0000	2.311	2	114.0000	5.340	2	114.0000	5.340	2	113.9863	2.671	3	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:4:3:1:	4:2:	C-4:Se-2:H-1:H-1:	C-4:N-4:C-3:H-1:	C-4:Se-2:	C(CCHN)(SeSe)(H)2	C(CSeHH)(NH3)(COO)(H)	Se(CCHH)(SeC)	C(CCHN)(SeSe)(H)2	C(CSeHH)(NH3)(COO)(H)	Se(CCHH)(SeC)	113.9590	0.000	1	113.9590	0.000	1	113.9590	0.000	1	113.9863	2.671	3	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:1:1:	4:4:3:1:	4:4:	C-4:Se-2:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:C-4:	C(CCHN)(SeC)(H)2	C(CC[6a]HH)(CSeHH)(NHH)(H)	Se(CC[6a]HH)(CCHH)	C(CCHN)(SeC)(H)2	C(CC[6a]HH)(CSeHH)(NHH)(H)	Se(CC[6a]HH)(CCHH)	114.6010	0.000	1	114.6010	0.000	1	114.6010	0.000	1	114.6010	0.000	1	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:4:1:	3:3:4:1:	3:4:	C-4:Se-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:	C(CC[6a]2H)(SeC[6a])(CHHO)(H)	C(C[6a]C[6a]2)2(CSeCH)(H)	Se(C[6a]C[6a]2)(CCCH)	C(CC[6a]2H)(SeC[6a])(CHHO)(H)	C(C[6a]C[6a]2)2(CSeCH)(H)	Se(C[6a]C[6a]2)(CCCH)	111.1200	0.000	1	111.1200	0.000	1	111.1200	0.000	1	111.0880	0.002	2	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:4:1:	3:3:4:1:	3:4:	C-4:Se-2:C-4:H-1:	C[6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C-4:	C(CC[6a]N[5]H)(SeC[6a])(CHHO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CSeCH)(H)	Se(C[6a]C[6a]2)(CCCH)	C(CC[6a]N[5]H)(SeC[6a])(CHHO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CSeCH)(H)	Se(C[6a]C[6a]2)(CCCH)	111.0560	0.000	1	111.0560	0.000	1	111.0560	0.000	1	111.0880	0.002	2	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:4:1:	3:4:1:1:	3:4:	C-4:Se-2:C-4:H-1:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CN[5a]HH)(SeC[6a])(CC3)(H)	C(N[5a]N[5a]2)(CSeCH)(H)2	Se(C[6a]C[6a]2)(CCCH)	C(CN[5a]HH)(SeC[6a])(CC3)(H)	C(N[5a]N[5a]2)(CSeCH)(H)2	Se(C[6a]C[6a]2)(CCCH)	107.6090	0.000	1	107.6090	0.000	1	107.6090	0.000	1	107.6090	0.000	1	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:4:1:	3:4:2:1:	3:4:	C-4:Se-2:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-4:	C(CC[6a]HO)(SeC[6a])(CCHS)(H)	C(C[6a]C[6a]2)(CSeCH)(OH)(H)	Se(C[6a]C[6a]2)(CCCH)	C(CC[6a]HO)(SeC[6a])(CCHS)(H)	C(C[6a]C[6a]2)(CSeCH)(OH)(H)	Se(C[6a]C[6a]2)(CCCH)	105.2500	0.000	1	105.2500	0.000	1	105.2500	0.000	1	105.2500	0.000	1	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:4:1:	4:1:1:1:	4:2:	C-4:Se-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C-4:Se-2:	C(CCHN)(SeSe)(CH3)(H)	C(CSeCH)(H)3	Se(CCCH)(SeC)	C(CCHN)(SeSe)(CH3)(H)	C(CSeCH)(H)3	Se(CCCH)(SeC)	112.1380	1.362	2	112.1380	1.855	2	112.1380	1.855	2	112.1380	1.855	2	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:4:1:	4:2:1:1:	3:4:	C-4:Se-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:	C(CC[6a]2H)(SeC[6a])(CHHO)(H)	C(CSeCH)(OC)(H)2	Se(C[6a]C[6a]2)(CCCH)	C(CC[6a]2H)(SeC[6a])(CHHO)(H)	C(CSeCH)(OC)(H)2	Se(C[6a]C[6a]2)(CCCH)	106.6420	0.000	1	106.6420	0.000	1	108.7030	8.495	2	108.7030	8.495	2	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:4:1:	4:2:1:1:	3:4:	C-4:Se-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C[6a]-3:C-4:	C(CC[6a]N[5]H)(SeC[6a])(CHHO)(H)	C(CSeCH)(OC)(H)2	Se(C[6a]C[6a]2)(CCCH)	C(CC[6a]N[5]H)(SeC[6a])(CHHO)(H)	C(CSeCH)(OC)(H)2	Se(C[6a]C[6a]2)(CCCH)	110.7640	0.000	1	110.7640	0.000	1	108.7030	8.495	2	108.7030	8.495	2	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:4:1:	4:3:3:1:	4:2:	C-4:Se-2:C-4:H-1:	C-4:C-3:N-3:H-1:	C-4:Se-2:	C(CCHN)(SeSe)(CH3)(H)	C(CSeCH)(COO)(NCH)(H)	Se(CCCH)(SeC)	C(CCHN)(SeSe)(CH3)(H)	C(CSeCH)(COO)(NCH)(H)	Se(CCCH)(SeC)	112.8425	2.392	2	112.8425	5.722	2	112.8425	5.722	2	112.8425	5.722	2	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:4:1:	4:4:1:1:	3:4:	C[5]-4:Se-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(SeC[6a])(CCHH)(H)	C(CC[5]SeH)(CClCH)(H)2	Se(C[6a]C[6a]2)(CC[5]CH)	C(C[5]C[5]O[5]H)(SeC[6a])(CCHH)(H)	C(CC[5]SeH)(CClCH)(H)2	Se(C[6a]C[6a]2)(CC[5]CH)	111.1765	0.704	2	111.1765	0.495	2	111.1765	0.495	2	111.1765	0.495	2	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:4:1:	4:4:4:1:	3:4:	C-4:Se-2:C-4:H-1:	S-4:C-4:C-4:H-1:	C[6a]-3:C-4:	C(CC[6a]HO)(SeC[6a])(CCHS)(H)	C(SC[6a]OO)(CSeCH)(CH3)(H)	Se(C[6a]C[6a]2)(CCCH)	C(CC[6a]HO)(SeC[6a])(CCHS)(H)	C(SC[6a]OO)(CSeCH)(CH3)(H)	Se(C[6a]C[6a]2)(CCCH)	108.8980	0.000	1	108.8980	0.000	1	108.8980	0.000	1	108.8980	0.000	1	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:2:4:1:	4:4:4:4:	3:4:	C-4:Se-2:C-4:H-1:	C-4:C-4:C-4:C-4:	C[6a]-3:C-4:	C(CN[5a]HH)(SeC[6a])(CC3)(H)	C(CSeCH)(CH3)3	Se(C[6a]C[6a]2)(CCCH)	C(CN[5a]HH)(SeC[6a])(CC3)(H)	C(CSeCH)(CH3)3	Se(C[6a]C[6a]2)(CCCH)	112.3990	0.000	1	112.3990	0.000	1	112.3990	0.000	1	112.3990	0.000	1	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:4:2:1:	3:3:4:1:	3:4:	C-4:C-4:Se-2:H-1:	C[6a]-3:B[5]-3:C-4:H-1:	C[6a]-3:C-4:	C(CC[6a]B[5]H)(CC[6a]HH)(SeC[6a])(H)	C(C[6a]C[6a]2)(B[5]O[5]2)(CSeCH)(H)	Se(C[6a]C[6a]2)(CCCH)	C(CC[6a]B[5]H)(CC[6a]HH)(SeC[6a])(H)	C(C[6a]C[6a]2)(B[5]O[5]2)(CSeCH)(H)	Se(C[6a]C[6a]2)(CCCH)	110.3590	0.000	1	110.3590	0.000	1	110.3590	0.000	1	110.3590	0.000	1	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:4:2:1:	3:4:1:1:	3:4:	C-4:C-4:Se-2:H-1:	C[6a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:	C(CC[6a]B[5]H)(CC[6a]HH)(SeC[6a])(H)	C(C[6a]C[6a]2)(CSeCH)(H)2	Se(C[6a]C[6a]2)(CCCH)	C(CC[6a]B[5]H)(CC[6a]HH)(SeC[6a])(H)	C(C[6a]C[6a]2)(CSeCH)(H)2	Se(C[6a]C[6a]2)(CCCH)	108.5670	0.000	1	108.5670	0.000	1	108.5670	0.000	1	108.5670	0.000	1	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:4:2:1:	3:4:1:1:	4:4:	C-4:C-4:Se-2:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:C-4:	C(CN[5]HH)(CCHH)(SeC)(H)	C(N[5]C[5]2)(CSeCH)(H)2	Se(CCCH)(CF3)	C(CN[5]HH)(CCHH)(SeC)(H)	C(N[5]C[5]2)(CSeCH)(H)2	Se(CCCH)(CF3)	110.6145	0.054	2	110.6145	0.003	2	110.6145	0.003	2	110.6145	0.003	2	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:4:2:1:	4:4:1:1:	4:4:	C-4:C-4:Se-2:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:	C(CN[5]HH)(CCHH)(SeC)(H)	C(CSeCH)(CF3)(H)2	Se(CCCH)(CF3)	C(CN[5]HH)(CCHH)(SeC)(H)	C(CSeCH)(CF3)(H)2	Se(CCCH)(CF3)	109.9420	2.022	2	109.9420	4.090	2	109.9420	4.090	2	109.9420	4.090	2	111.9466	10.640	195	111.9466	10.640	195
490	490	921	0:SP3_SP3_SP3	C	C	Se	4:4:4:2:	4:1:1:1:	4:4:	C-4:C-4:C-4:Se-2:	C-4:H-1:H-1:H-1:	C-4:C-4:	C(CH3)3(SeC)	C(CSeCC)(H)3	Se(CC[6]HH)(CC3)	C(CH3)3(SeC)	C(CSeCC)(H)3	Se(CC[6]HH)(CC3)	108.0328	3.525	6	108.0328	12.426	6	108.0328	12.426	6	108.0328	12.426	6	111.9466	10.640	195	111.9466	10.640	195
490	490	922	0:SP3_SP3_SP3	C	C	S[6]	3:4:1:1:	4:1:1:1:	2:2:4:	S[6]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6]-2:N[6]-2:C-4:	C(S[6]N[6]2)(CH3)(H)2	C(CS[6]HH)(H)3	S[6](N[6]C[6])2(CCHH)	C(S[6]N[6]2)(CH3)(H)2	C(CS[6]HH)(H)3	S[6](N[6]C[6])2(CCHH){1|N<2>,2|C<3>}	110.1500	0.000	1	109.6105	0.582	2	109.6105	0.582	2	109.6105	0.582	2	110.9479	26.942	7	110.9479	26.942	7
490	490	922	0:SP3_SP3_SP3	C	C	S[6]	3:4:1:1:	4:1:1:1:	2:2:4:	S[6]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6]-2:N[6]-2:C-4:	C(S[6]N[6]2)(CH3)(H)2	C(CS[6]HH)(H)3	S[6](N[6]C[6])2(CCHH)	C(S[6]N[6]2)(CH3)(H)2	C(CS[6]HH)(H)3	S[6](N[6]C[6])2(CCHH){1|N<3>,2|C<3>}	109.0710	0.000	1	109.6105	0.582	2	109.6105	0.582	2	109.6105	0.582	2	110.9479	26.942	7	110.9479	26.942	7
490	490	922	0:SP3_SP3_SP3	C	C	S[6]	3:4:1:1:	4:3:1:1:	4:4:4:	S[6]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C(S[6]C[6]2)(CHHN)(H)2	C(CS[6]HH)(NCC)(H)2	S[6](C[6]C[6]HH)2(CCHH)	C(S[6]C[6]2)(CHHN)(H)2	C(CS[6]HH)(NCC)(H)2	S[6](C[6]C[6]HH)2(CCHH){1|N<3>,1|O<1>,2|H<1>}	121.8930	0.000	1	121.8930	0.000	1	121.8930	0.000	1	121.8930	0.000	1	110.9479	26.942	7	110.9479	26.942	7
490	490	922	0:SP3_SP3_SP3	C	C	S[6]	3:4:4:1:	3:4:4:1:	3:3:4:	S[6]-3:C-4:C-4:H-1:	S[6]-3:C-4:C-4:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:	C(S[6]C[6,6a]2)(CS[6]CH)(CCCH)(H)	C(S[6]C[6,6a]2)(CS[6]CH)(CH3)(H)	S[6](C[6,6a]C[6,6a]C[6a])2(CCCH)	C(S[6]C[6,6a]2)(CS[6]CH)(CCCH)(H)	C(S[6]C[6,6a]2)(CS[6]CH)(CH3)(H)	S[6](C[6,6a]C[6,6a]C[6a])2(CCCH){1|O<2>,2|H<1>,4|C<3>}	112.3010	0.000	1	112.3010	0.000	1	109.5635	14.988	2	109.5635	14.988	2	110.9479	26.942	7	110.9479	26.942	7
490	490	922	0:SP3_SP3_SP3	C	C	S[6]	3:4:4:1:	3:4:4:1:	3:3:4:	S[6]-3:C-4:C-4:H-1:	S[6]-3:C-4:C-4:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:	C(S[6]C[6,6a]2)(CS[6]CH)(CH3)(H)	C(S[6]C[6,6a]2)(CS[6]CH)(CCCH)(H)	S[6](C[6,6a]C[6,6a]C[6a])2(CCCH)	C(S[6]C[6,6a]2)(CS[6]CH)(CH3)(H)	C(S[6]C[6,6a]2)(CS[6]CH)(CCCH)(H)	S[6](C[6,6a]C[6,6a]C[6a])2(CCCH){1|O<2>,2|H<1>,4|C<3>}	106.8260	0.000	1	106.8260	0.000	1	109.5635	14.988	2	109.5635	14.988	2	110.9479	26.942	7	110.9479	26.942	7
490	490	922	0:SP3_SP3_SP3	C	C	S[6]	3:4:4:1:	4:1:1:1:	3:3:4:	S[6]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:	C(S[6]C[6,6a]2)(CS[6]CH)(CH3)(H)	C(CS[6]CH)(H)3	S[6](C[6,6a]C[6,6a]C[6a])2(CCCH)	C(S[6]C[6,6a]2)(CS[6]CH)(CH3)(H)	C(CS[6]CH)(H)3	S[6](C[6,6a]C[6,6a]C[6a])2(CCCH){1|O<2>,2|H<1>,4|C<3>}	109.5650	0.000	1	109.5650	0.000	1	109.5650	0.000	1	109.5650	0.000	1	110.9479	26.942	7	110.9479	26.942	7
490	490	922	0:SP3_SP3_SP3	C	C	S[6]	3:4:4:1:	4:4:4:1:	3:3:4:	S[6]-3:C-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:	C(S[6]C[6,6a]2)(CS[6]CH)(CCCH)(H)	C(CS[6]CH)(CH3)2(H)	S[6](C[6,6a]C[6,6a]C[6a])2(CCCH)	C(S[6]C[6,6a]2)(CS[6]CH)(CCCH)(H)	C(CS[6]CH)(CH3)2(H)	S[6](C[6,6a]C[6,6a]C[6a])2(CCCH){1|O<2>,2|H<1>,4|C<3>}	106.8290	0.000	1	106.8290	0.000	1	106.8290	0.000	1	106.8290	0.000	1	110.9479	26.942	7	110.9479	26.942	7
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	3:4:1:1:	4:	C[5a]-3:C-4:Br-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	C-4:	C(C[5a]N[5a]S[5a])(CC[6a]BrH)(Br)(H)	C(C[6a]C[6a]2)(CC[5a]BrH)(Br)(H)	Br(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CC[6a]BrH)(Br)(H)	C(C[6a]C[6a]2)(CC[5a]BrH)(Br)(H)	Br(CC[5a]CH)	106.1490	0.000	1	106.1490	0.000	1	106.1490	0.000	1	106.5590	0.336	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:Br-1:H-1:	C[5a]-3:C-4:Br-1:H-1:	C-4:	C(C[6a]C[6a]2)(CC[5a]BrH)(Br)(H)	C(C[5a]N[5a]S[5a])(CC[6a]BrH)(Br)(H)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5a]BrH)(Br)(H)	C(C[5a]N[5a]S[5a])(CC[6a]BrH)(Br)(H)	Br(CC[6a]CH)	106.9690	0.000	1	106.9690	0.000	1	106.9690	0.000	1	106.5590	0.336	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(Br)(H)	C(C[6a]C[6a]2)(CC[6a]BrH)(CCHH)(H)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]CH)(Br)(H)	C(C[6a]C[6a]2)(CC[6a]BrH)(CCHH)(H)	Br(CC[6a]CH)	110.0880	0.000	1	110.0880	0.000	1	110.0880	0.000	1	110.0880	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:Br-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CC[5a]O)(CH3)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	C(CC[5a]O)(CH3)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	111.2650	0.000	1	111.2650	0.000	1	109.9390	1.326	4	108.1833	5.543	8	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:Br-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CC[6a]O)(CH3)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	C(CC[6a]O)(CH3)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	110.0370	0.000	1	110.0370	0.000	1	109.9390	1.326	4	108.1833	5.543	8	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:Br-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CN[5]O)(CH3)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	C(CN[5]O)(CH3)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	110.0000	0.000	1	110.0000	0.000	1	109.9390	1.326	4	108.1833	5.543	8	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:Br-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CN[6]O)(CH3)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	C(CN[6]O)(CH3)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	108.4540	0.000	1	108.4540	0.000	1	109.9390	1.326	4	108.1833	5.543	8	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:1:1:1:	4:	C[6a]-3:C-4:Br-1:Br-1:	C-4:Br-1:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CBrHH)(Br)2	C(CC[6a]Br2)(Br)(H)2	Br(CC[6a]BrC)	C(C[6a]C[6a]2)(CBrHH)(Br)2	C(CC[6a]Br2)(Br)(H)2	Br(CC[6a]BrC)	105.7420	2.860	2	105.7420	8.177	2	105.7420	8.177	2	108.1833	5.543	8	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:1:1:1:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CH3)(Br)(H)	C(CC[6a]BrH)(H)3	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CH3)(Br)(H)	C(CC[6a]BrH)(H)3	Br(CC[6a]CH)	107.1130	0.322	2	107.1130	0.104	2	107.1130	0.104	2	108.1833	5.543	8	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:3:1:1:	4:	C[5a]-3:C-4:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C-4:	C(C[5a]C[5a]O[5a])(CBrCH)(Br)(H)	C(CC[5a]BrH)(CC[6a]O)(Br)(H)	Br(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CBrCH)(Br)(H)	C(CC[5a]BrH)(CC[6a]O)(Br)(H)	Br(CC[5a]CH)	104.9230	0.000	1	104.9230	0.000	1	104.9230	0.000	1	104.0307	1.299	26	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CCO)(Br)(H)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CCO)(Br)(H)	Br(CC[6a]CH)	103.6210	0.000	1	103.6210	0.000	1	103.8898	1.269	21	104.0307	1.299	26	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	Br(CC[6a]CH)	104.5820	0.420	3	104.5820	0.177	3	103.8898	1.269	21	104.0307	1.299	26	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	Br(CC[6a]CH)	103.6438	1.179	15	103.6438	1.390	15	103.8898	1.269	21	104.0307	1.299	26	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CNO)(Br)(H)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CNO)(Br)(H)	Br(CC[6a]CH)	103.9980	0.000	1	103.9980	0.000	1	103.8898	1.269	21	104.0307	1.299	26	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(COO)(Br)(H)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(COO)(Br)(H)	Br(CC[6a]CH)	105.6630	0.000	1	105.6630	0.000	1	103.8898	1.269	21	104.0307	1.299	26	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:Cl-1:H-1:	C-4:	C(C[6a]C[6a]2)(CClCH)(Br)(H)	C(CC[6a]BrH)(CNO)(Cl)(H)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CClCH)(Br)(H)	C(CC[6a]BrH)(CNO)(Cl)(H)	Br(CC[6a]CH)	104.4940	1.544	3	104.4940	2.382	3	104.4940	2.382	3	104.0307	1.299	26	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(Br)(H)	C(CC[6a]BrH)(CN[5]O)(H)2	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CCHH)(Br)(H)	C(CC[6a]BrH)(CN[5]O)(H)2	Br(CC[6a]CH)	104.7080	0.000	1	104.7080	0.000	1	104.7080	0.000	1	104.0307	1.299	26	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:3:2:2:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:C-2:O-2:	C-4:	C(C[6a]C[6a]2)(CCCO)(Br)(H)	C(CC[6a]BrH)(CNO)(CN)(OH)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CCCO)(Br)(H)	C(CC[6a]BrH)(CNO)(CN)(OH)	Br(CC[6a]CH)	108.9880	0.000	1	108.9880	0.000	1	108.9880	0.000	1	108.9880	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:3:3:1:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-3:N-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCHN)(Br)(H)	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CCHN)(Br)(H)	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	Br(CC[6a]CH)	108.2950	0.000	1	108.2950	0.000	1	108.2950	0.000	1	108.2950	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:4:1:1:	4:	C-3:C-4:Br-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:	C(CC[6a]O)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CBrCH)(Br)(H)	Br(CCCH)	C(CC[6a]O)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CBrCH)(Br)(H)	Br(CCCH)	110.9550	0.000	1	110.9550	0.000	1	110.9550	0.000	1	108.9690	3.717	5	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:4:1:1:	4:	C-3:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CN[5]O)(CCHH)(Br)(H)	C(CBrCH)(CH3)(H)2	Br(CCCH)	C(CN[5]O)(CCHH)(Br)(H)	C(CBrCH)(CH3)(H)2	Br(CCCH)	109.6670	0.000	1	109.6670	0.000	1	107.8580	6.545	2	108.9690	3.717	5	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:4:1:1:	4:	C-3:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CN[6]O)(CCHH)(Br)(H)	C(CBrCH)(CH3)(H)2	Br(CCCH)	C(CN[6]O)(CCHH)(Br)(H)	C(CBrCH)(CH3)(H)2	Br(CCCH)	106.0490	0.000	1	106.0490	0.000	1	107.8580	6.545	2	108.9690	3.717	5	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CBrCH)(Br)(H)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C(CC[6a]BrH)(CBrCH)(Br)(H)	Br(CC[6a]CH)	110.0570	0.000	1	110.0570	0.000	1	110.0570	0.000	1	108.9690	3.717	5	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(Br)(H)	C(CC[6a]BrH)(CCHH)(H)2	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CCHH)(Br)(H)	C(CC[6a]BrH)(CCHH)(H)2	Br(CC[6a]CH)	108.1170	0.000	1	108.1170	0.000	1	108.1170	0.000	1	108.9690	3.717	5	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:4:2:1:	4:	C-3:C-4:Br-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CC[6a]O)(CCHO)(Br)(H)	C(CBrCH)(CCHH)(OC)(H)	Br(CCCH)	C(CC[6a]O)(CCHO)(Br)(H)	C(CBrCH)(CCHH)(OC)(H)	Br(CCCH)	111.3240	0.000	1	111.3240	0.000	1	111.3240	0.000	1	111.3240	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:4:3:1:	4:	C-3:C-4:Br-1:Br-1:	C-4:C-4:N-3:H-1:	C-4:	C(CC[6a]O)(CCHN)(Br)2	C(CBr2C)(CBrCH)(NHS)(H)	Br(CBrCC)	C(CC[6a]O)(CCHN)(Br)2	C(CBr2C)(CBrCH)(NHS)(H)	Br(CBrCC)	109.2380	0.134	2	109.2380	0.018	2	109.2380	0.018	2	109.2380	0.018	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:4:3:2:	4:	C[6a]-3:C-4:Br-1:H-1:	C-4:C-4:C-3:O-2:	C-4:	C(C[6a]C[6a]2)(CCCO)(Br)(H)	C(CC[6a]BrH)(CC[5a]HH)(COO)(OH)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CCCO)(Br)(H)	C(CC[6a]BrH)(CC[5a]HH)(COO)(OH)	Br(CC[6a]CH)	106.9500	0.000	1	106.9500	0.000	1	106.9500	0.000	1	106.9500	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:4:4:1:	4:	C-3:C-4:Br-1:H-1:	C-4:C-4:C-4:H-1:	C-4:	C(CC[5]O)(CCCH)(Br)(H)	C(CBrCH)(CCHH)(CH3)(H)	Br(CCCH)	C(CC[5]O)(CCCH)(Br)(H)	C(CBrCH)(CCHH)(CH3)(H)	Br(CCCH)	111.1590	0.000	1	111.1590	0.000	1	110.5530	0.734	2	110.5530	0.734	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:4:4:1:	4:	C-3:C-4:Br-1:H-1:	C-4:C-4:C-4:H-1:	C-4:	C(CC[5]O)(CCCH)(Br)(H)	C(CBrCH)2(CH3)(H)	Br(CCCH)	C(CC[5]O)(CCCH)(Br)(H)	C(CBrCH)2(CH3)(H)	Br(CCCH)	109.9470	0.000	1	109.9470	0.000	1	110.5530	0.734	2	110.5530	0.734	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:1:1:	4:4:4:4:	4:	C-3:C-4:Br-1:Br-1:	C-4:C-4:C-4:C-4:	C-4:	C(CC[6a]O)(CC3)(Br)2	C(CBr2C)(CH3)3	Br(CBrCC)	C(CC[6a]O)(CC3)(Br)2	C(CBr2C)(CH3)3	Br(CBrCC)	110.5135	0.646	2	110.5135	0.417	2	110.5135	0.417	2	110.5135	0.417	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:4:1:	4:1:1:1:	4:	C-3:C-4:C-4:Br-1:	C-4:H-1:H-1:H-1:	C-4:	C(CC[6a]O)(CH3)2(Br)	C(CBrCC)(H)3	Br(CC3)	C(CC[6a]O)(CH3)2(Br)	C(CBrCC)(H)3	Br(CC3)	107.3775	1.525	2	107.3775	2.326	2	107.3775	2.326	2	106.1360	13.964	4	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:4:1:	4:1:1:1:	4:	C[5]-3:C-4:C-4:Br-1:	C-4:Br-1:H-1:H-1:	C-4:	C(C[5]C[5]2)(CBrHH)(CCCH)(Br)	C(CC[5]BrC)(Br)(H)2	Br(CC[5]CC)	C(C[5]C[5]2)(CBrHH)(CCCH)(Br)	C(CC[5]BrC)(Br)(H)2	Br(CC[5]CC)	100.8080	0.000	1	100.8080	0.000	1	100.8080	0.000	1	106.1360	13.964	4	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:4:1:	4:1:1:1:	4:	C[6]-3:C-4:C-4:Br-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[6]N[6]O[6])(CHHN)(CH3)(Br)	C(CC[6]BrC)(H)3	Br(CC[6]CC)	C(C[6]N[6]O[6])(CHHN)(CH3)(Br)	C(CC[6]BrC)(H)3	Br(CC[6]CC)	108.9810	0.000	1	108.9810	0.000	1	108.9810	0.000	1	106.1360	13.964	4	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:4:1:	4:2:1:1:	4:	C[6]-3:C-4:C-4:Br-1:	C-4:N-2:H-1:H-1:	C-4:	C(C[6]N[6]O[6])(CHHN)(CH3)(Br)	C(CC[6]BrC)(NN)(H)2	Br(CC[6]CC)	C(C[6]N[6]O[6])(CHHN)(CH3)(Br)	C(CC[6]BrC)(NN)(H)2	Br(CC[6]CC)	104.9030	0.000	1	104.9030	0.000	1	104.9030	0.000	1	104.9030	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C-4:C-4:Br-1:	C-4:C-4:Br-1:H-1:	C-4:	C(C[6a]C[6a]2)(CBrCH)(CCHH)(Br)	C(CC[6a]BrC)(CHHN)(Br)(H)	Br(CC[6a]CC)	C(C[6a]C[6a]2)(CBrCH)(CCHH)(Br)	C(CC[6a]BrC)(CHHN)(Br)(H)	Br(CC[6a]CC)	104.4970	0.000	1	104.4970	0.000	1	104.4970	0.000	1	105.5750	2.324	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C-4:C-4:Br-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CBrCH)(CCHH)(Br)	C(CC[6a]BrC)(CCHH)(H)2	Br(CC[6a]CC)	C(C[6a]C[6a]2)(CBrCH)(CCHH)(Br)	C(CC[6a]BrC)(CCHH)(H)2	Br(CC[6a]CC)	106.6530	0.000	1	106.6530	0.000	1	106.6530	0.000	1	105.5750	2.324	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	3:4:4:1:	4:4:4:1:	4:	C[5]-3:C-4:C-4:Br-1:	C-4:C-4:C-4:H-1:	C-4:	C(C[5]C[5]2)(CBrHH)(CCCH)(Br)	C(CC[5]BrC)(CCHH)(CH3)(H)	Br(CC[5]CC)	C(C[5]C[5]2)(CBrHH)(CCCH)(Br)	C(CC[5]BrC)(CCHH)(CH3)(H)	Br(CC[5]CC)	106.5350	0.000	1	106.5350	0.000	1	106.5350	0.000	1	106.5350	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	2:4:1:1:	4:	C-4:Br-1:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:	C(CHHO)(Br)(H)2	C(OC[6a])(CBrHH)(H)2	Br(CCHH)	C(CHHO)(Br)(H)2	C(OC[6a])(CBrHH)(H)2	Br(CCHH)	111.2440	2.183	12	111.2440	4.767	12	111.2440	4.767	12	111.2440	4.767	12	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:2:4:1:	4:	C-4:Br-1:Br-1:F-1:	C[6a]-3:O-2:C-4:H-1:	C-4:	C(CC[6a]HO)(Br)2(F)	C(C[6a]C[6a]2)(OC[6a])(CBr2F)(H)	Br(CBrCF)	C(CC[6a]HO)(Br)2(F)	C(C[6a]C[6a]2)(OC[6a])(CBr2F)(H)	Br(CBrCF)	113.2400	2.833	2	113.2400	8.024	2	113.2400	8.024	2	113.2400	8.024	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:3:4:1:	4:	C-4:Br-1:Br-1:Br-1:	C[6a]-3:C-3:C-4:H-1:	C-4:	C(CC[6a]CH)(Br)3	C(C[6a]C[6a]2)(CC[6a]N)(CBr3)(H)	Br(CBr2C)	C(CC[6a]CH)(Br)3	C(C[6a]C[6a]2)(CC[6a]N)(CBr3)(H)	Br(CBr2C)	111.2697	3.206	3	111.2697	10.280	3	111.2697	10.280	3	111.3628	6.888	4	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:3:4:1:	4:	C-4:Br-1:H-1:H-1:	N[5]-3:C[6a]-3:C-4:H-1:	C-4:	C(CC[6a]N[5]H)(Br)(H)2	C(N[5]C[5]S[5])(C[6a]C[6a]2)(CBrHH)(H)	Br(CCHH)	C(CC[6a]N[5]H)(Br)(H)2	C(N[5]C[5]S[5])(C[6a]C[6a]2)(CBrHH)(H)	Br(CCHH)	111.6420	0.000	1	111.6420	0.000	1	111.6420	0.000	1	111.3628	6.888	4	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:3:4:2:	4:	C-4:Br-1:H-1:H-1:	C[5a]-3:C[6a]-3:C-4:O-2:	C-4:	C(CC[5a]C[6a]O)(Br)(H)2	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CBrHH)(OH)	Br(CCHH)	C(CC[5a]C[6a]O)(Br)(H)2	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CBrHH)(OH)	Br(CCHH)	112.7540	0.000	1	112.7540	0.000	1	112.7540	0.000	1	112.7540	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:3:4:4:	4:	C-4:Br-1:H-1:H-1:	C[6a]-3:C-3:C-4:C-4:	C-4:	C(CC[6a]CC)(Br)(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CBrHH)(CH3)	Br(CCHH)	C(CC[6a]CC)(Br)(H)2	C(C[6a]C[6a]2)(CC[6a]O)(CBrHH)(CH3)	Br(CCHH)	112.6815	1.829	2	112.6815	3.346	2	112.6815	3.346	2	112.6815	3.346	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:1:1:	4:	C-4:Br-1:F-1:F-1:	C-3:C-4:F-1:F-1:	C-4:	C(CCFF)(Br)(F)2	C(CC[6a]C)(CBrFF)(F)2	Br(CCFF)	C(CCFF)(Br)(F)2	C(CC[6a]C)(CBrFF)(F)2	Br(CCFF)	113.3915	0.349	2	113.3915	0.122	2	113.3915	0.122	2	111.3093	2.937	22	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:	C(CC[6]HH)(Br)(H)2	C(C[6]C[6]2)(CBrHH)(H)2	Br(CCHH)	C(CC[6]HH)(Br)(H)2	C(C[6]C[6]2)(CBrHH)(H)2	Br(CCHH)	112.2810	0.000	1	112.2810	0.000	1	112.2810	0.000	1	111.3093	2.937	22	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C[6a]-3:C-4:Br-1:Br-1:	C-4:	C(CC[6a]Br2)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(Br)2	Br(CCHH)	C(CC[6a]Br2)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(Br)2	Br(CCHH)	110.6900	0.000	1	110.6900	0.000	1	110.6900	0.000	1	111.3093	2.937	22	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:1:1:	4:	C-4:Br-1:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:	C(CHHN)(Br)(H)2	C(NC[6a]C)(CBrHH)(H)2	Br(CCHH)	C(CHHN)(Br)(H)2	C(NC[6a]C)(CBrHH)(H)2	Br(CCHH)	110.3173	1.543	3	110.3173	2.380	3	110.3173	2.380	3	111.3093	2.937	22	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:1:1:	4:	C-4:Br-1:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:	C(CN[5]HH)(Br)(H)2	C(N[5]C[5,6a]C[5])(CBrHH)(H)2	Br(CCHH)	C(CN[5]HH)(Br)(H)2	C(N[5]C[5,6a]C[5])(CBrHH)(H)2	Br(CCHH)	112.6303	0.207	3	112.6303	0.043	3	111.2069	4.034	8	111.3093	2.937	22	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:1:1:	4:	C-4:Br-1:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:	C(CN[5]HH)(Br)(H)2	C(N[5]C[5]2)(CBrHH)(H)2	Br(CCHH)	C(CN[5]HH)(Br)(H)2	C(N[5]C[5]2)(CBrHH)(H)2	Br(CCHH)	110.0393	2.343	4	110.0393	5.487	4	111.2069	4.034	8	111.3093	2.937	22	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:1:1:	4:	C-4:Br-1:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:	C(CN[5]HH)(Br)(H)2	C(N[5]C[5]N[5])(CBrHH)(H)2	Br(CCHH)	C(CN[5]HH)(Br)(H)2	C(N[5]C[5]N[5])(CBrHH)(H)2	Br(CCHH)	111.6070	0.000	1	111.6070	0.000	1	111.2069	4.034	8	111.3093	2.937	22	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:1:1:	4:	C-4:Br-1:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:	C(CN[5a]HH)(Br)(H)2	C(N[5a]C[5a,6a]2)(CBrHH)(H)2	Br(CCHH)	C(CN[5a]HH)(Br)(H)2	C(N[5a]C[5a,6a]2)(CBrHH)(H)2	Br(CCHH)	112.1990	0.031	2	112.1990	0.001	2	111.2994	2.763	5	111.3093	2.937	22	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:1:1:	4:	C-4:Br-1:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:	C(CN[5a]HH)(Br)(H)2	C(N[5a]C[5a]2)(CBrHH)(H)2	Br(CCHH)	C(CN[5a]HH)(Br)(H)2	C(N[5a]C[5a]2)(CBrHH)(H)2	Br(CCHH)	111.9610	0.000	1	111.9610	0.000	1	111.2994	2.763	5	111.3093	2.937	22	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:1:1:	4:	C-4:Br-1:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:	C(CN[5a]HH)(Br)(H)2	C(N[5a]C[5a]N[5a])(CBrHH)(H)2	Br(CCHH)	C(CN[5a]HH)(Br)(H)2	C(N[5a]C[5a]N[5a])(CBrHH)(H)2	Br(CCHH)	110.0690	2.442	2	110.0690	5.965	2	111.2994	2.763	5	111.3093	2.937	22	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:1:1:	4:	C-4:Br-1:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:	C(CN[6]HH)(Br)(H)2	C(N[6]C[6]2)(CBrHH)(H)2	Br(CCHH)	C(CN[6]HH)(Br)(H)2	C(N[6]C[6]2)(CBrHH)(H)2	Br(CCHH)	109.5170	0.000	1	109.5170	0.000	1	109.5170	0.000	1	111.3093	2.937	22	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:1:1:	4:	C-4:Br-1:H-1:H-1:	S-3:C-4:H-1:H-1:	C-4:	C(CHHS)(Br)(H)2	C(SC[6a]2)(CBrHH)(H)2	Br(CCHH)	C(CHHS)(Br)(H)2	C(SC[6a]2)(CBrHH)(H)2	Br(CCHH)	112.4300	0.000	1	112.4300	0.000	1	112.4300	0.000	1	111.3093	2.937	22	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:2:1:	4:	C-4:Br-1:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(OC[5])(H)	Br(CCHH)	C(CC[6a]HO)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(OC[5])(H)	Br(CCHH)	111.9660	0.000	1	111.9660	0.000	1	111.9660	0.000	1	111.9660	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:2:2:	4:	C-4:Br-1:H-1:H-1:	C[6a]-3:C-4:O-2:O-2:	C-4:	C(CC[6a]OO)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(OC)2	Br(CCHH)	C(CC[6a]OO)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(OC)2	Br(CCHH)	111.7710	0.000	1	111.7710	0.000	1	111.7710	0.000	1	111.7710	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:3:1:	4:	C-4:Br-1:Br-1:Br-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(Br)3	C(C[6a]C[6a]2)(CBr3)(NCH)(H)	Br(CBr2C)	C(CC[6a]HN)(Br)3	C(C[6a]C[6a]2)(CBr3)(NCH)(H)	Br(CBr2C)	110.7403	1.745	3	110.7403	3.045	3	110.7403	3.045	3	110.9610	1.700	6	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:3:1:	4:	C-4:Br-1:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(NHS)(H)	Br(CCHH)	C(CC[6a]HN)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(NHS)(H)	Br(CCHH)	111.1817	1.029	3	111.1817	1.058	3	111.1817	1.058	3	110.9610	1.700	6	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:4:1:	4:	C-4:Br-1:Br-1:Br-1:	C[6a]-3:C-4:C-4:H-1:	C-4:	C(CC[6a]CH)(Br)3	C(C[6a]C[6a]2)(CBr3)(CHHN)(H)	Br(CBr2C)	C(CC[6a]CH)(Br)3	C(C[6a]C[6a]2)(CBr3)(CHHN)(H)	Br(CBr2C)	111.3167	1.493	3	111.3167	2.230	3	111.3167	2.230	3	112.2760	4.374	5	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:4:1:	4:	C-4:Br-1:H-1:H-1:	C[5]-3:C-4:C-4:Br-1:	C-4:	C(CC[5]BrC)(Br)(H)2	C(C[5]C[5]2)(CBrHH)(CCCH)(Br)	Br(CCHH)	C(CC[5]BrC)(Br)(H)2	C(C[5]C[5]2)(CBrHH)(CCCH)(Br)	Br(CCHH)	115.4660	0.000	1	115.4660	0.000	1	115.4660	0.000	1	112.2760	4.374	5	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:4:1:	4:	C-4:Br-1:H-1:H-1:	N-3:C-4:C-4:H-1:	C-4:	C(CCHN)(Br)(H)2	C(NC[6a]S)(CBrCH)(CBrHH)(H)	Br(CCHH)	C(CCHN)(Br)(H)2	C(NC[6a]S)(CBrCH)(CBrHH)(H)	Br(CCHH)	111.9640	0.000	1	111.9640	0.000	1	111.9640	0.000	1	112.2760	4.374	5	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:4:2:	4:	C-4:Br-1:F-1:F-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(Br)(F)2	C(C[6a]C[6a]2)(CBrFF)(CHHN)(OH)	Br(CCFF)	C(CC[6a]CO)(Br)(F)2	C(C[6a]C[6a]2)(CBrFF)(CHHN)(OH)	Br(CCFF)	114.7460	0.000	1	114.7460	0.000	1	114.7460	0.000	1	112.6117	1.396	7	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:4:2:	4:	C-4:Br-1:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(CCHH)(OC)	Br(CCHH)	C(CC[6a]CO)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(CCHH)(OC)	Br(CCHH)	111.0250	0.000	1	111.0250	0.000	1	112.2560	0.612	6	112.6117	1.396	7	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:4:2:	4:	C-4:Br-1:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(CHHO)(OH)	Br(CCHH)	C(CC[6a]CO)(Br)(H)2	C(C[6a]C[6a]2)(CBrHH)(CHHO)(OH)	Br(CCHH)	112.3878	0.572	4	112.3878	0.327	4	112.2560	0.612	6	112.6117	1.396	7	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:4:2:	4:	C-4:Br-1:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(Br)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(CBrHH)(OH)	Br(CCHH)	C(CC[6a]CO)(Br)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(CBrHH)(OH)	Br(CCHH)	112.9600	0.000	1	112.9600	0.000	1	112.2560	0.612	6	112.6117	1.396	7	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	3:4:4:4:	4:	C-4:Br-1:H-1:H-1:	N[5a]-3:C-4:C-4:C-4:	C-4:	C(CN[5a]CC)(Br)(H)2	C(N[5a]C[5a]N[5a])(CBrHH)(CCHH)(CHHO)	Br(CCHH)	C(CN[5a]CC)(Br)(H)2	C(N[5a]C[5a]N[5a])(CBrHH)(CCHH)(CHHO)	Br(CCHH)	113.8250	0.000	1	113.8250	0.000	1	113.8250	0.000	1	113.8250	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:1:1:1:	4:	C-4:Br-1:F-1:F-1:	C-4:Br-1:F-1:F-1:	C-4:	C(CBrFF)(Br)(F)2	C(CBrFF)(Br)(F)2	Br(CCFF)	C(CBrFF)(Br)(F)2	C(CBrFF)(Br)(F)2	Br(CCFF)	111.4100	1.351	2	111.4100	1.824	2	111.4100	1.824	2	111.4100	1.824	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:2:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(Br)(H)2	C(CBrHH)(OC)(H)2	Br(CCHH)	C(CHHO)(Br)(H)2	C(CBrHH)(OC)(H)2	Br(CCHH)	110.5275	2.215	13	110.5275	4.907	13	110.6995	4.483	15	110.5976	3.834	18	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:2:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(Br)(H)2	C(CBrHH)(OC[6])(H)2	Br(CCHH)	C(CHHO)(Br)(H)2	C(CBrHH)(OC[6])(H)2	Br(CCHH)	111.8175	1.001	2	111.8175	1.001	2	110.6995	4.483	15	110.5976	3.834	18	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:2:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:	C(CHHS)(Br)(H)2	C(CBrHH)(SC[5])(H)2	Br(CCHH)	C(CHHS)(Br)(H)2	C(CBrHH)(SC[5])(H)2	Br(CCHH)	110.0883	0.861	3	110.0883	0.741	3	110.0883	0.741	3	110.5976	3.834	18	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:2:4:1:	4:	C-4:Br-1:H-1:H-1:	C-4:O-2:C-4:H-1:	C-4:	C(CCHO)(Br)(H)2	C(CBrHH)(OC[6])(CH3)(H)	Br(CCHH)	C(CCHO)(Br)(H)2	C(CBrHH)(OC[6])(CH3)(H)	Br(CCHH)	110.4310	0.000	1	110.4310	0.000	1	110.4310	0.000	1	110.4310	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:3:1:1:	4:	C-4:Br-1:F-1:F-1:	C-4:C-3:F-1:F-1:	C-4:	C(CCFF)(Br)(F)2	C(CBrFF)(CCH)(F)2	Br(CCFF)	C(CCFF)(Br)(F)2	C(CBrFF)(CCH)(F)2	Br(CCFF)	113.2960	0.000	1	113.2960	0.000	1	113.2960	0.000	1	111.3110	2.957	3	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:3:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:	C(CCHH)(Br)(H)2	C(CBrHH)(CNO)(H)2	Br(CCHH)	C(CCHH)(Br)(H)2	C(CBrHH)(CNO)(H)2	Br(CCHH)	110.2790	0.000	1	110.2790	0.000	1	110.2790	0.000	1	111.3110	2.957	3	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:3:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)(Br)(H)2	C(CBrHH)(NCS)(H)2	Br(CCHH)	C(CHHN)(Br)(H)2	C(CBrHH)(NCS)(H)2	Br(CCHH)	110.3580	0.000	1	110.3580	0.000	1	110.3580	0.000	1	111.3110	2.957	3	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:3:2:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-3:N-2:H-1:	C-4:	C(CCHN)(Br)(H)2	C(CBrHH)(COO)(NC)(H)	Br(CCHH)	C(CCHN)(Br)(H)2	C(CBrHH)(COO)(NC)(H)	Br(CCHH)	110.0760	0.000	1	110.0760	0.000	1	110.0760	0.000	1	110.0760	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:3:3:1:	4:	C-4:Br-1:Br-1:Br-1:	C-4:C-3:N-3:H-1:	C-4:	C(CCHN)(Br)3	C(CBr3)(CCH)(NHS)(H)	Br(CBr2C)	C(CCHN)(Br)3	C(CBr3)(CCH)(NHS)(H)	Br(CBr2C)	110.4160	1.206	3	110.4160	1.456	3	110.4160	1.456	3	110.6422	1.175	4	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:3:3:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-3:N-3:H-1:	C-4:	C(CCHN)(Br)(H)2	C(CBrHH)(CCH)(NCH)(H)	Br(CCHH)	C(CCHN)(Br)(H)2	C(CBrHH)(CCH)(NCH)(H)	Br(CCHH)	111.3210	0.000	1	111.3210	0.000	1	111.3210	0.000	1	110.6422	1.175	4	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:3:4:2:	4:	C-4:Br-1:H-1:H-1:	C[5]-4:C[6a]-3:C-4:O-2:	C-4:	C(CC[6a]C[5]O)(Br)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CBrHH)(OH)	Br(CCHH)	C(CC[6a]C[5]O)(Br)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CBrHH)(OH)	Br(CCHH)	113.9680	0.000	1	113.9680	0.000	1	113.9680	0.000	1	113.9680	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:Br-1:Br-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(Br)3	C(C[5]C[5,6a]C[5]C)(CBr3)(H)2	Br(CBr2C)	C(CC[5]HH)(Br)3	C(C[5]C[5,6a]C[5]C)(CBr3)(H)2	Br(CBr2C)	111.5300	3.276	3	111.5300	10.730	3	111.5300	10.730	3	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:Br-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(Br)2(H)	C(C[5]N[5,5]C[5]H)(CBr2H)(H)2	Br(CBrCH)	C(CC[5]HH)(Br)2(H)	C(C[5]N[5,5]C[5]H)(CBr2H)(H)2	Br(CBrCH)	111.2700	0.031	2	111.2700	0.001	2	111.2700	0.001	2	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(Br)(F)2	C(CBrFF)(CCFF)(F)2	Br(CCFF)	C(CCFF)(Br)(F)2	C(CBrFF)(CCFF)(F)2	Br(CCFF)	110.9955	1.011	11	110.9955	1.022	11	110.9955	1.022	11	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:F-1:F-1:	C[5]-4:C-4:F-1:F-1:	C-4:	C(CC[5]FF)(Br)(F)2	C(C[5]C[5]O[5]H)(CBrFF)(F)2	Br(CCFF)	C(CC[5]FF)(Br)(F)2	C(C[5]C[5]O[5]H)(CBrFF)(F)2	Br(CCFF)	112.3325	0.052	2	112.3325	0.003	2	112.3325	0.003	2	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:	C(CBrCH)(Br)(H)2	C(CBrHH)(CCHH)(Br)(H)	Br(CCHH)	C(CBrCH)(Br)(H)2	C(CBrHH)(CCHH)(Br)(H)	Br(CCHH)	111.8830	0.339	2	111.8830	0.115	2	110.8935	1.447	4	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:	C(CBrCH)(Br)(H)2	C(CBrHH)(CHHN)(Br)(H)	Br(CCHH)	C(CBrCH)(Br)(H)2	C(CBrHH)(CHHN)(Br)(H)	Br(CCHH)	110.2980	0.000	1	110.2980	0.000	1	110.8935	1.447	4	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:	C(CBrCH)(Br)(H)2	C(CC[5]CH)(CBrHH)(Br)(H)	Br(CCHH)	C(CBrCH)(Br)(H)2	C(CC[5]CH)(CBrHH)(Br)(H)	Br(CCHH)	109.5100	0.000	1	109.5100	0.000	1	110.8935	1.447	4	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(Br)(H)2	C(CC[6a]HH)(CBrHH)(F)2	Br(CCHH)	C(CCFF)(Br)(H)2	C(CC[6a]HH)(CBrHH)(F)2	Br(CCHH)	111.8870	0.000	1	111.8870	0.000	1	111.8870	0.000	1	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Br)(H)2	C(CBrHH)(CCHH)(H)2	Br(CCHH)	C(CCHH)(Br)(H)2	C(CBrHH)(CCHH)(H)2	Br(CCHH)	112.0911	1.810	60	112.0911	3.275	60	111.9844	2.632	87	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Br)(H)2	C(CBrHH)(CFeHH)(H)2	Br(CCHH)	C(CCHH)(Br)(H)2	C(CBrHH)(CFeHH)(H)2	Br(CCHH)	112.0880	0.000	1	112.0880	0.000	1	111.9844	2.632	87	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Br)(H)2	C(CBrHH)(CHHN)(H)2	Br(CCHH)	C(CCHH)(Br)(H)2	C(CBrHH)(CHHN)(H)2	Br(CCHH)	112.3790	0.625	5	112.3790	0.390	5	111.9844	2.632	87	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Br)(H)2	C(CBrHH)(CHHO)(H)2	Br(CCHH)	C(CCHH)(Br)(H)2	C(CBrHH)(CHHO)(H)2	Br(CCHH)	111.2956	0.395	7	111.2956	0.156	7	111.9844	2.632	87	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Br)(H)2	C(CC[5a]HH)(CBrHH)(H)2	Br(CCHH)	C(CCHH)(Br)(H)2	C(CC[5a]HH)(CBrHH)(H)2	Br(CCHH)	113.7910	1.690	2	113.7910	2.856	2	111.9844	2.632	87	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Br)(H)2	C(CC[6a]2C)(CBrHH)(H)2	Br(CCHH)	C(CCHH)(Br)(H)2	C(CC[6a]2C)(CBrHH)(H)2	Br(CCHH)	108.6260	0.000	1	108.6260	0.000	1	111.9844	2.632	87	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Br)(H)2	C(CC[6a]CH)(CBrHH)(H)2	Br(CCHH)	C(CCHH)(Br)(H)2	C(CC[6a]CH)(CBrHH)(H)2	Br(CCHH)	112.2810	0.000	1	112.2810	0.000	1	111.9844	2.632	87	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Br)(H)2	C(CN[5]HH)(CBrHH)(H)2	Br(CCHH)	C(CCHH)(Br)(H)2	C(CN[5]HH)(CBrHH)(H)2	Br(CCHH)	111.5868	0.473	5	111.5868	0.223	5	111.9844	2.632	87	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Br)(H)2	C(CN[5a]HH)(CBrHH)(H)2	Br(CCHH)	C(CCHH)(Br)(H)2	C(CN[5a]HH)(CBrHH)(H)2	Br(CCHH)	111.3390	0.559	2	111.3390	0.312	2	111.9844	2.632	87	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Br)(H)2	C(CN[6]HH)(CBrHH)(H)2	Br(CCHH)	C(CCHH)(Br)(H)2	C(CN[6]HH)(CBrHH)(H)2	Br(CCHH)	110.5610	0.000	1	110.5610	0.000	1	111.9844	2.632	87	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Br)(H)2	C(CN[6a]CH)(CBrHH)(H)2	Br(CCHH)	C(CCHH)(Br)(H)2	C(CN[6a]CH)(CBrHH)(H)2	Br(CCHH)	112.2330	0.331	2	112.2330	0.110	2	111.9844	2.632	87	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(Br)(H)2	C(CBrHH)(NBHO)(H)2	Br(CCHH)	C(CHHN)(Br)(H)2	C(CBrHH)(NBHO)(H)2	Br(CCHH)	112.7610	0.000	1	112.7610	0.000	1	111.0337	17.484	17	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(Br)(H)2	C(CBrHH)(NC3)(H)2	Br(CCHH)	C(CHHN)(Br)(H)2	C(CBrHH)(NC3)(H)2	Br(CCHH)	111.1743	7.722	4	111.1743	59.635	4	111.0337	17.484	17	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(Br)(H)2	C(CBrHH)(NCHH)(H)2	Br(CCHH)	C(CHHN)(Br)(H)2	C(CBrHH)(NCHH)(H)2	Br(CCHH)	110.6331	3.447	9	110.6331	11.879	9	111.0337	17.484	17	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(Br)(H)2	C(CBrHH)(NH3)(H)2	Br(CCHH)	C(CHHN)(Br)(H)2	C(CBrHH)(NH3)(H)2	Br(CCHH)	111.4723	0.599	3	111.4723	0.359	3	111.0337	17.484	17	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C[3,5,6]-4:C-4:H-1:H-1:	C-4:	C(CC[3,5,6]HH)(Br)(H)2	C(C[3,5,6]C[3,5,6]C[5,5,6]O[3])(CBrHH)(H)2	Br(CCHH)	C(CC[3,5,6]HH)(Br)(H)2	C(C[3,5,6]C[3,5,6]C[5,5,6]O[3])(CBrHH)(H)2	Br(CCHH)	112.4736	0.432	5	112.4736	0.187	5	112.4736	0.187	5	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C[5,5]-4:C-4:H-1:H-1:	C-4:	C(CC[5,5]HH)(Br)(H)2	C(C[5,5]C[5,5,6]2O)(CBrHH)(H)2	Br(CCHH)	C(CC[5,5]HH)(Br)(H)2	C(C[5,5]C[5,5,6]2O)(CBrHH)(H)2	Br(CCHH)	111.7555	0.995	2	111.7555	0.990	2	111.6440	0.532	3	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C[5,5]-4:C-4:H-1:H-1:	C-4:	C(CC[5,5]HH)(Br)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(CBrHH)(H)2	Br(CCHH)	C(CC[5,5]HH)(Br)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(CBrHH)(H)2	Br(CCHH)	111.4210	0.000	1	111.4210	0.000	1	111.6440	0.532	3	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	C[6]-4:C-4:Br-1:H-1:	C-4:	C(CC[6]BrH)(Br)(H)2	C(C[6]C[6]2H)(CBrHH)(Br)(H)	Br(CCHH)	C(CC[6]BrH)(Br)(H)2	C(C[6]C[6]2H)(CBrHH)(Br)(H)	Br(CCHH)	110.2330	0.000	1	110.2330	0.000	1	110.2330	0.000	1	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:1:1:	4:	C-4:Br-1:H-1:H-1:	N[3x6]-4:C-4:H-1:H-1:	C-4:	C(CN[3x6]HH)(Br)(H)2	C(N[3x6]C[6,6]3)(CBrHH)(H)2	Br(CCHH)	C(CN[3x6]HH)(Br)(H)2	C(N[3x6]C[6,6]3)(CBrHH)(H)2	Br(CCHH)	107.1398	0.245	6	107.1398	0.060	6	107.1398	0.060	6	111.5408	4.925	142	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:2:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Br)(H)2	C(CBrCC)(CBrHH)(OH)(H)	Br(CCHH)	C(CCHO)(Br)(H)2	C(CBrCC)(CBrHH)(OH)(H)	Br(CCHH)	109.5240	0.000	1	109.5240	0.000	1	111.0363	1.554	6	111.0363	1.554	6	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:2:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Br)(H)2	C(CBrHH)(CCCO)(OH)(H)	Br(CCHH)	C(CCHO)(Br)(H)2	C(CBrHH)(CCCO)(OH)(H)	Br(CCHH)	110.1410	0.192	2	110.1410	0.037	2	111.0363	1.554	6	111.0363	1.554	6	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:2:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Br)(H)2	C(CBrHH)(CCHH)(OC)(H)	Br(CCHH)	C(CCHO)(Br)(H)2	C(CBrHH)(CCHH)(OC)(H)	Br(CCHH)	111.9890	0.000	1	111.9890	0.000	1	111.0363	1.554	6	111.0363	1.554	6	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:2:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Br)(H)2	C(CBrHH)(CHHO)(OC)(H)	Br(CCHH)	C(CCHO)(Br)(H)2	C(CBrHH)(CHHO)(OC)(H)	Br(CCHH)	111.9180	0.000	1	111.9180	0.000	1	111.0363	1.554	6	111.0363	1.554	6	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:2:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Br)(H)2	C(CBrHH)(CSeHH)(OP)(H)	Br(CCHH)	C(CCHO)(Br)(H)2	C(CBrHH)(CSeHH)(OP)(H)	Br(CCHH)	112.5050	0.000	1	112.5050	0.000	1	111.0363	1.554	6	111.0363	1.554	6	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:3:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(Br)(H)2	C(CBrHH)(CCCH)(NCH)(H)	Br(CCHH)	C(CCHN)(Br)(H)2	C(CBrHH)(CCCH)(NCH)(H)	Br(CCHH)	111.5060	0.000	1	111.5060	0.000	1	111.5060	0.000	1	111.1970	0.191	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:3:1:	4:	C-4:Br-1:H-1:H-1:	C-4:N-4:C-3:H-1:	C-4:	C(CCHN)(Br)(H)2	C(CBrHH)(NH3)(COO)(H)	Br(CCHH)	C(CCHN)(Br)(H)2	C(CBrHH)(NH3)(COO)(H)	Br(CCHH)	110.8880	0.000	1	110.8880	0.000	1	110.8880	0.000	1	111.1970	0.191	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:4:1:	4:	C-4:Br-1:Br-1:Br-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(Br)3	C(CBr3)(CCHH)2(H)	Br(CBr2C)	C(CCCH)(Br)3	C(CBr3)(CCHH)2(H)	Br(CBr2C)	111.6023	1.039	3	111.6023	1.079	3	111.6023	1.079	3	111.4697	0.470	6	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:4:1:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:C-4:Cl-1:	C-4:	C(CClCC)(Br)(H)2	C(CBrHH)(CCHH)(CHHO)(Cl)	Br(CCHH)	C(CClCC)(Br)(H)2	C(CBrHH)(CCHH)(CHHO)(Cl)	Br(CCHH)	111.3370	0.208	3	111.3370	0.043	3	111.3370	0.043	3	111.4697	0.470	6	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:4:2:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(Br)(H)2	C(CBrHH)(CCHH)(CCHO)(OH)	Br(CCHH)	C(CCCO)(Br)(H)2	C(CBrHH)(CCHH)(CCHO)(OH)	Br(CCHH)	112.8000	0.000	1	112.8000	0.000	1	113.7910	0.737	3	113.7910	0.737	3	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:4:2:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(Br)(H)2	C(CBrHH)(CCHH)2(OC)	Br(CCHH)	C(CCCO)(Br)(H)2	C(CBrHH)(CCHH)2(OC)	Br(CCHH)	114.2810	0.000	1	114.2810	0.000	1	113.7910	0.737	3	113.7910	0.737	3	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:4:2:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(Br)(H)2	C(CBrHH)(CCHO)(CH3)(OH)	Br(CCHH)	C(CCCO)(Br)(H)2	C(CBrHH)(CCHO)(CH3)(OH)	Br(CCHH)	114.2920	0.000	1	114.2920	0.000	1	113.7910	0.737	3	113.7910	0.737	3	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:4:4:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:	C(CC3)(Br)(H)2	C(CBrHH)(CHHO)(CH3)2	Br(CCHH)	C(CC3)(Br)(H)2	C(CBrHH)(CHHO)(CH3)2	Br(CCHH)	113.5890	0.000	1	113.5890	0.000	1	114.6289	1.621	15	114.6289	1.621	15	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:4:4:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:	C(CC3)(Br)(H)2	C(CBrHH)3(CHHO)	Br(CCHH)	C(CC3)(Br)(H)2	C(CBrHH)3(CHHO)	Br(CCHH)	113.9202	0.724	6	113.9202	0.524	6	114.6289	1.621	15	114.6289	1.621	15	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:4:4:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:	C(CC3)(Br)(H)2	C(CN[5]HH)2(CBrHH)2	Br(CCHH)	C(CC3)(Br)(H)2	C(CN[5]HH)2(CBrHH)2	Br(CCHH)	115.0312	1.252	4	115.0312	1.568	4	114.6289	1.621	15	114.6289	1.621	15	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:4:4:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:	C(CC3)(Br)(H)2	C(CN[5a]HH)3(CBrHH)	Br(CCHH)	C(CC3)(Br)(H)2	C(CN[5a]HH)3(CBrHH)	Br(CCHH)	117.6390	0.000	1	117.6390	0.000	1	114.6289	1.621	15	114.6289	1.621	15	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:1:1:1:	4:4:4:4:	4:	C-4:Br-1:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:	C(CC3)(Br)(H)2	C(CN[6]HH)(CBrHH)3	Br(CCHH)	C(CC3)(Br)(H)2	C(CN[6]HH)(CBrHH)3	Br(CCHH)	114.8533	0.839	3	114.8533	0.704	3	114.6289	1.621	15	114.6289	1.621	15	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:3:4:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:	C(CC[6a]N[5]H)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CBrCH)(H)	Br(CCCH)	C(CC[6a]N[5]H)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CBrCH)(H)	Br(CCCH)	108.4290	0.000	1	108.4290	0.000	1	108.4290	0.000	1	108.4290	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:Br-1:Br-1:	N[5a]-3:C-4:H-1:H-1:	C-4:	C(CN[5a]HH)(CC[6a]O)(Br)2	C(N[5a]C[5a,6a]N[5a])(CBr2C)(H)2	Br(CBrCC)	C(CN[5a]HH)(CC[6a]O)(Br)2	C(N[5a]C[5a,6a]N[5a])(CBr2C)(H)2	Br(CBrCC)	111.1755	0.351	2	111.1755	0.124	2	111.1755	0.124	2	108.9963	2.459	28	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:Br-1:H-1:	C[5a]-3:C-4:Br-1:H-1:	C-4:	C(CC[5a]BrH)(CC[6a]O)(Br)(H)	C(C[5a]C[5a]O[5a])(CBrCH)(Br)(H)	Br(CCCH)	C(CC[5a]BrH)(CC[6a]O)(Br)(H)	C(C[5a]C[5a]O[5a])(CBrCH)(Br)(H)	Br(CCCH)	109.4980	0.000	1	109.4980	0.000	1	109.4980	0.000	1	108.9963	2.459	28	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	C-4:	C(CC[6a]BrH)(CCO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	Br(CCCH)	C(CC[6a]BrH)(CCO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	Br(CCCH)	110.1040	0.000	1	110.1040	0.000	1	108.5885	2.046	21	108.9963	2.459	28	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	C-4:	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	Br(CCCH)	C(CC[6a]BrH)(CC[5a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	Br(CCCH)	109.1807	1.189	3	109.1807	1.414	3	108.5885	2.046	21	108.9963	2.459	28	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	C-4:	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	Br(CCCH)	C(CC[6a]BrH)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	Br(CCCH)	108.2455	1.108	15	108.2455	1.227	15	108.5885	2.046	21	108.9963	2.459	28	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	C-4:	C(CC[6a]BrH)(CNO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	Br(CCCH)	C(CC[6a]BrH)(CNO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	Br(CCCH)	106.8630	0.000	1	106.8630	0.000	1	108.5885	2.046	21	108.9963	2.459	28	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	C-4:	C(CC[6a]BrH)(COO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	Br(CCCH)	C(CC[6a]BrH)(COO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	Br(CCCH)	112.1680	0.000	1	112.1680	0.000	1	108.5885	2.046	21	108.9963	2.459	28	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CCO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(H)2	Br(CCCH)	C(CC[6a]HH)(CCO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(H)2	Br(CCCH)	109.4180	0.000	1	109.4180	0.000	1	110.3950	1.909	2	108.9963	2.459	28	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CNO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(H)2	Br(CCCH)	C(CC[6a]HH)(CNO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(H)2	Br(CCCH)	111.3720	0.000	1	111.3720	0.000	1	110.3950	1.909	2	108.9963	2.459	28	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:Br-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:	C(CN[5a]HH)(CC[6a]O)(Br)(H)	C(N[5a]C[5a,6a]N[5a])(CBrCH)(H)2	Br(CCCH)	C(CN[5a]HH)(CC[6a]O)(Br)(H)	C(N[5a]C[5a,6a]N[5a])(CBrCH)(H)2	Br(CCCH)	107.7340	0.000	1	107.7340	0.000	1	107.7340	0.000	1	108.9963	2.459	28	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:Br-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:	C(CN[6]HH)(CNO)(Br)(H)	C(N[6]C[6]2)(CBrCH)(H)2	Br(CCCH)	C(CN[6]HH)(CNO)(Br)(H)	C(N[6]C[6]2)(CBrCH)(H)2	Br(CCCH)	111.1640	0.000	1	111.1640	0.000	1	111.1640	0.000	1	108.9963	2.459	28	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:2:1:	4:	C-4:C-3:Br-1:Br-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(CC[6a]O)(Br)2	C(C[6a]C[6a]2)(CBr2C)(OC)(H)	Br(CBrCC)	C(CC[6a]HO)(CC[6a]O)(Br)2	C(C[6a]C[6a]2)(CBr2C)(OC)(H)	Br(CBrCC)	109.3710	2.356	2	109.3710	5.551	2	109.3710	5.551	2	109.8615	4.667	11	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:2:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:N-2:H-1:	C-4:	C(CC[6a]HN)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(NN)(H)	Br(CCCH)	C(CC[6a]HN)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(NN)(H)	Br(CCCH)	110.9520	0.000	1	110.9520	0.000	1	110.9520	0.000	1	109.8615	4.667	11	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:2:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(CC[5a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	Br(CCCH)	C(CC[6a]HO)(CC[5a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	Br(CCCH)	110.7900	0.000	1	110.7900	0.000	1	109.8478	5.635	8	109.8615	4.667	11	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:2:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	Br(CCCH)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	Br(CCCH)	111.8220	0.643	3	111.8220	0.413	3	109.8478	5.635	8	109.8615	4.667	11	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:2:1:	4:	C-4:C-3:Br-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(OH)(H)	Br(CCCH)	C(CC[6a]HO)(CC[6a]O)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(OH)(H)	Br(CCCH)	108.1315	2.180	4	108.1315	4.752	4	109.8478	5.635	8	109.8615	4.667	11	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	3:4:3:1:	4:	C-4:N-3:Br-1:Br-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(NOO)(Br)2	C(C[6a]C[6a]2)(CBr2N)(NCH)(H)	Br(CBrCN)	C(CC[6a]HN)(NOO)(Br)2	C(C[6a]C[6a]2)(CBr2N)(NCH)(H)	Br(CBrCN)	112.3071	1.203	8	112.3071	1.448	8	112.3071	1.448	8	112.3071	1.448	8	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:Br-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CH3)(CCH)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	C(CH3)(CCH)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	109.0130	0.000	1	109.0130	0.000	1	106.1835	16.012	2	106.1835	16.012	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:Br-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CH3)(COO)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	C(CH3)(COO)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	103.3540	0.000	1	103.3540	0.000	1	106.1835	16.012	2	106.1835	16.012	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:3:1:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C-4:	C(CBrCH)(CCH)(Br)(H)	C(CBrCH)(CCO)(Br)(H)	Br(CCCH)	C(CBrCH)(CCH)(Br)(H)	C(CBrCH)(CCO)(Br)(H)	Br(CCCH)	110.8490	0.000	1	110.8490	0.000	1	109.7233	4.224	6	109.4796	2.651	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:3:1:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C-4:	C(CBrCH)(CCO)(Br)(H)	C(CBrCH)(CCH)(Br)(H)	Br(CCCH)	C(CBrCH)(CCO)(Br)(H)	C(CBrCH)(CCH)(Br)(H)	Br(CCCH)	111.8700	0.000	1	111.8700	0.000	1	109.7233	4.224	6	109.4796	2.651	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:3:1:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-3:Br-1:H-1:	C-4:	C(CBrCH)(COO)(Br)(H)	C(CBrCH)(COO)(Br)(H)	Br(CCCH)	C(CBrCH)(COO)(Br)(H)	C(CBrCH)(COO)(Br)(H)	Br(CCCH)	108.9052	2.047	4	108.9052	4.189	4	109.7233	4.224	6	109.4796	2.651	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:3:1:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-3:H-1:H-1:	C-4:	C(CCHH)(COO)(Br)(H)	C(CBrCH)(COO)(H)2	Br(CCCH)	C(CCHH)(COO)(Br)(H)	C(CBrCH)(COO)(H)2	Br(CCCH)	109.1140	0.785	4	109.1140	0.617	4	109.1140	0.617	4	109.4796	2.651	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:Br-1:F-1:	C[5]-4:C-4:H-1:O-1:	C-4:	C(CC[5]HO)(COO)(Br)(F)	C(C[5]C[5]O[5]H)(CBrCF)(H)(O)	Br(CCCF)	C(CC[5]HO)(COO)(Br)(F)	C(C[5]C[5]O[5]H)(CBrCF)(H)(O)	Br(CCCF)	109.7600	0.000	1	109.7600	0.000	1	109.7600	0.000	1	110.5466	1.657	5	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(COO)(Br)(H)	C(CBrCH)(CCHH)(H)2	Br(CCCH)	C(CCHH)(COO)(Br)(H)	C(CBrCH)(CCHH)(H)2	Br(CCCH)	110.4547	1.558	3	110.4547	2.427	3	110.7433	1.951	4	110.5466	1.657	5	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(COO)(Br)(H)	C(CN[5]HH)(CBrCH)(H)2	Br(CCCH)	C(CCHH)(COO)(Br)(H)	C(CN[5]HH)(CBrCH)(H)2	Br(CCCH)	111.6090	0.000	1	111.6090	0.000	1	110.7433	1.951	4	110.5466	1.657	5	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:4:3:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(CNO)(Br)(H)	C(CBr2C)(CBrCH)(NHS)(H)	Br(CCCH)	C(CCHN)(CNO)(Br)(H)	C(CBr2C)(CBrCH)(NHS)(H)	Br(CCCH)	113.8110	0.000	1	113.8110	0.000	1	112.0670	6.083	2	110.8775	3.960	4	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:4:3:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(COS)(Br)(H)	C(CBrCH)(CH3)(NCH)(H)	Br(CCCH)	C(CCHN)(COS)(Br)(H)	C(CBrCH)(CH3)(NCH)(H)	Br(CCCH)	110.3230	0.000	1	110.3230	0.000	1	112.0670	6.083	2	110.8775	3.960	4	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:4:3:1:	4:	C-4:C-3:Br-1:H-1:	C[6]-4:C-4:N-3:H-1:	C-4:	C(CC[6]HN)(CCH)(Br)(H)	C(C[6]C[6]2H)(CBrCH)(NCH)(H)	Br(CCCH)	C(CC[6]HN)(CCH)(Br)(H)	C(C[6]C[6]2H)(CBrCH)(NCH)(H)	Br(CCCH)	109.6880	0.372	2	109.6880	0.138	2	109.6880	0.138	2	110.8775	3.960	4	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:4:4:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(CCO)(Br)(H)	C(CBrCH)(CCHH)(CH3)(H)	Br(CCCH)	C(CCCH)(CCO)(Br)(H)	C(CBrCH)(CCHH)(CH3)(H)	Br(CCCH)	111.7210	0.000	1	111.7210	0.000	1	111.2605	0.424	2	111.2605	0.424	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:4:4:1:	4:	C-4:C-3:Br-1:H-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(CCO)(Br)(H)	C(CBrCH)2(CH3)(H)	Br(CCCH)	C(CCCH)(CCO)(Br)(H)	C(CBrCH)2(CH3)(H)	Br(CCCH)	110.8000	0.000	1	110.8000	0.000	1	111.2605	0.424	2	111.2605	0.424	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:4:4:4:	4:	C-4:C-3:Br-1:H-1:	C-4:C-4:C-4:C-4:	C-4:	C(CC3)(CCO)(Br)(H)	C(CBrCH)(CC3)(CH3)2	Br(CCCH)	C(CC3)(CCO)(Br)(H)	C(CBrCH)(CC3)(CH3)2	Br(CCCH)	115.1160	0.000	1	115.1160	0.000	1	113.0777	1.861	4	113.0777	1.861	4	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:4:4:4:	4:	C-4:C-3:Br-1:H-1:	C-4:C-4:C-4:C-4:	C-4:	C(CC3)(CCO)(Br)(H)	C(CBrCH)(CCHH)(CH3)2	Br(CCCH)	C(CC3)(CCO)(Br)(H)	C(CBrCH)(CCHH)(CH3)2	Br(CCCH)	112.3135	0.009	2	112.3135	0.000	2	113.0777	1.861	4	113.0777	1.861	4	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:3:1:1:	4:4:4:4:	4:	C-4:C-3:Br-1:H-1:	C-4:C-4:C-4:C-4:	C-4:	C(CC3)(CCO)(Br)(H)	C(CBrCH)(CH3)3	Br(CCCH)	C(CC3)(CCO)(Br)(H)	C(CBrCH)(CH3)3	Br(CCCH)	112.5680	0.000	1	112.5680	0.000	1	113.0777	1.861	4	113.0777	1.861	4	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-3:C-4:Br-1:H-1:	C-4:	C(CC[6a]BrH)(CBrCH)(Br)(H)	C(CC[6a]O)(CBrCH)(Br)(H)	Br(CCCH)	C(CC[6a]BrH)(CBrCH)(Br)(H)	C(CC[6a]O)(CBrCH)(Br)(H)	Br(CCCH)	104.8710	0.000	1	104.8710	0.000	1	104.8710	0.000	1	108.4617	3.101	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	C-4:	C(CC[6a]BrH)(CBrCH)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	Br(CCCH)	C(CC[6a]BrH)(CBrCH)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	Br(CCCH)	111.0770	0.000	1	111.0770	0.000	1	111.0770	0.000	1	108.4617	3.101	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C[6a]-3:C-4:Cl-1:H-1:	C-4:	C(CC[6a]ClH)(CHHO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Cl)(H)	Br(CCCH)	C(CC[6a]ClH)(CHHO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(Cl)(H)	Br(CCCH)	108.9050	0.000	1	108.9050	0.000	1	108.9050	0.000	1	108.4617	3.101	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CCCO)(Br)(H)	C(C[6a]C[6a,6a]C[6a])(CBrCH)(H)2	Br(CCCH)	C(CC[6a]HH)(CCCO)(Br)(H)	C(C[6a]C[6a,6a]C[6a])(CBrCH)(H)2	Br(CCCH)	108.8280	0.502	2	108.8280	0.252	2	109.0768	0.228	4	108.4617	3.101	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CCCO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(H)2	Br(CCCH)	C(CC[6a]HH)(CCCO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(H)2	Br(CCCH)	109.6290	0.000	1	109.6290	0.000	1	109.0768	0.228	4	108.4617	3.101	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CC[5]CO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(H)2	Br(CCCH)	C(CC[6a]HH)(CC[5]CO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(H)2	Br(CCCH)	109.0220	0.000	1	109.0220	0.000	1	109.0768	0.228	4	108.4617	3.101	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:Br-1:H-1:	N-3:C-4:H-1:H-1:	C-4:	C(CCHN)(CHHN)(Br)(H)	C(NC[6a]S)(CBrCH)(H)2	Br(CCCH)	C(CCHN)(CHHN)(Br)(H)	C(NC[6a]S)(CBrCH)(H)2	Br(CCCH)	107.0740	0.000	1	107.0740	0.000	1	108.3140	3.075	2	108.4617	3.101	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:Br-1:H-1:	N-3:C-4:H-1:H-1:	C-4:	C(CC[6a]BrC)(CHHN)(Br)(H)	C(NC[6a]C)(CBrCH)(H)2	Br(CCCH)	C(CC[6a]BrC)(CHHN)(Br)(H)	C(NC[6a]C)(CBrCH)(H)2	Br(CCCH)	109.5540	0.000	1	109.5540	0.000	1	108.3140	3.075	2	108.4617	3.101	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:1:1:	4:	C[6]-4:C-4:Br-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(C[6]C[6a]C[6]2)(CC[6a]HH)(Br)(H)	C(C[6a]C[6a]2)(CC[6]BrH)(H)2	Br(CC[6]CH)	C(C[6]C[6a]C[6]2)(CC[6a]HH)(Br)(H)	C(C[6a]C[6a]2)(CC[6]BrH)(H)2	Br(CC[6]CH)	106.8290	0.000	1	106.8290	0.000	1	106.8290	0.000	1	108.4617	3.101	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:2:1:	4:	B[5,5]-4:C-4:Br-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(B[5,5]N[5,5]O[5]2)(CC[6a]HO)(Br)(H)	C(C[6a]C[6a]2)(CB[5,5]BrH)(OH)(H)	Br(CB[5,5]CH)	C(B[5,5]N[5,5]O[5]2)(CC[6a]HO)(Br)(H)	C(C[6a]C[6a]2)(CB[5,5]BrH)(OH)(H)	Br(CB[5,5]CH)	110.2410	0.000	1	110.2410	0.000	1	110.2410	0.000	1	110.0858	5.569	6	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:2:1:	4:	C-4:C-4:Br-1:H-1:	C[6a]-3:C-4:N-2:H-1:	C-4:	C(CC[6a]HN)(CH3)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(NS)(H)	Br(CCCH)	C(CC[6a]HN)(CH3)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(NS)(H)	Br(CCCH)	107.8680	0.000	1	107.8680	0.000	1	107.8680	0.000	1	110.0858	5.569	6	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:2:1:	4:	C-4:C-4:Br-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(CCHH)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	Br(CCCH)	C(CC[6a]HO)(CCHH)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	Br(CCCH)	106.7710	0.000	1	106.7710	0.000	1	110.6015	7.280	4	110.0858	5.569	6	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:2:1:	4:	C-4:C-4:Br-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(CHHO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(OH)(H)	Br(CCCH)	C(CC[6a]HO)(CHHO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(OH)(H)	Br(CCCH)	111.8783	1.067	3	111.8783	1.138	3	110.6015	7.280	4	110.0858	5.569	6	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:3:1:	4:	C-4:C-4:Br-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C-4:	C(CC[6a]CH)(CHHO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(CCH)(H)	Br(CCCH)	C(CC[6a]CH)(CHHO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(CCH)(H)	Br(CCCH)	111.8715	1.094	2	111.8715	1.197	2	111.8715	1.197	2	109.1961	5.317	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:3:1:	4:	C-4:C-4:Br-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(CCHO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(NCH)(H)	Br(CCCH)	C(CC[6a]HN)(CCHO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(NCH)(H)	Br(CCCH)	108.4400	0.000	1	108.4400	0.000	1	108.6344	4.687	7	109.1961	5.317	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:3:1:	4:	C-4:C-4:Br-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(CCHO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	Br(CCCH)	C(CC[6a]HN)(CCHO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	Br(CCCH)	109.8730	3.995	2	109.8730	15.961	2	108.6344	4.687	7	109.1961	5.317	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:3:1:	4:	C-4:C-4:Br-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(CH3)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(NSS)(H)	Br(CCCH)	C(CC[6a]HN)(CH3)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(NSS)(H)	Br(CCCH)	105.6650	0.000	1	105.6650	0.000	1	108.6344	4.687	7	109.1961	5.317	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:3:1:	4:	C-4:C-4:Br-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(CHHO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	Br(CCCH)	C(CC[6a]HN)(CHHO)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	Br(CCCH)	108.8633	0.199	3	108.8633	0.039	3	108.6344	4.687	7	109.1961	5.317	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:3:1:	4:	C-4:C-4:Br-1:H-1:	N[5]-3:C-4:N-3:H-1:	C-4:	C(CN[5]HN)(CH3)(Br)(H)	C(N[5]C[5]2)(CBrCH)(NCH)(H)	Br(CCCH)	C(CN[5]HN)(CH3)(Br)(H)	C(N[5]C[5]2)(CBrCH)(NCH)(H)	Br(CCCH)	107.7770	0.000	1	107.7770	0.000	1	107.7770	0.000	1	109.1961	5.317	10	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:4:1:	4:	C-4:C-4:Br-1:H-1:	C[6a]-3:C-4:C-4:Br-1:	C-4:	C(CC[6a]BrC)(CHHN)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(CCHH)(Br)	Br(CCCH)	C(CC[6a]BrC)(CHHN)(Br)(H)	C(C[6a]C[6a]2)(CBrCH)(CCHH)(Br)	Br(CCCH)	108.3320	0.000	1	108.3320	0.000	1	108.3320	0.000	1	109.0040	0.903	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	3:4:4:1:	4:	C-4:C-4:Br-1:H-1:	N-3:C-4:C-4:H-1:	C-4:	C(CCHN)(CHHN)(Br)(H)	C(NC[6a]S)(CBrCH)(CBrHH)(H)	Br(CCCH)	C(CCHN)(CHHN)(Br)(H)	C(NC[6a]S)(CBrCH)(CBrHH)(H)	Br(CCCH)	109.6760	0.000	1	109.6760	0.000	1	109.6760	0.000	1	109.0040	0.903	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:Br-1:H-1:H-1:	C-4:	C(CBrHH)(CCHH)(Br)(H)	C(CBrCH)(Br)(H)2	Br(CCCH)	C(CBrHH)(CCHH)(Br)(H)	C(CBrCH)(Br)(H)2	Br(CCCH)	107.8740	1.165	2	107.8740	1.358	2	107.6953	1.407	4	107.9680	1.763	14	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:Br-1:H-1:H-1:	C-4:	C(CBrHH)(CHHN)(Br)(H)	C(CBrCH)(Br)(H)2	Br(CCCH)	C(CBrHH)(CHHN)(Br)(H)	C(CBrCH)(Br)(H)2	Br(CCCH)	106.3470	0.000	1	106.3470	0.000	1	107.6953	1.407	4	107.9680	1.763	14	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:Br-1:H-1:H-1:	C-4:	C(CC[5]CH)(CBrHH)(Br)(H)	C(CBrCH)(Br)(H)2	Br(CCCH)	C(CC[5]CH)(CBrHH)(Br)(H)	C(CBrCH)(Br)(H)2	Br(CCCH)	108.6860	0.000	1	108.6860	0.000	1	107.6953	1.407	4	107.9680	1.763	14	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:Cl-1:H-1:H-1:	C-4:	C(CClCC)(CClHH)(Br)(H)	C(CBrCH)(Cl)(H)2	Br(CCCH)	C(CClCC)(CClHH)(Br)(H)	C(CBrCH)(Cl)(H)2	Br(CCCH)	108.6180	0.000	1	108.6180	0.000	1	108.6180	0.000	1	107.9680	1.763	14	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CBrCC)(CH3)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	C(CBrCC)(CH3)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	108.7470	0.000	1	108.7470	0.000	1	108.9313	0.192	6	107.9680	1.763	14	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CBrCH)(CH3)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	C(CBrCH)(CH3)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	109.1315	0.499	2	109.1315	0.249	2	108.9313	0.192	6	107.9680	1.763	14	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CC[6a]HN)(CH3)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	C(CC[6a]HN)(CH3)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	108.5590	0.197	2	108.5590	0.039	2	108.9313	0.192	6	107.9680	1.763	14	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CN[5]HN)(CH3)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	C(CN[5]HN)(CH3)(Br)(H)	C(CBrCH)(H)3	Br(CCCH)	109.4600	0.000	1	109.4600	0.000	1	108.9313	0.192	6	107.9680	1.763	14	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:1:1:1:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[5]C[6a]C[5]2)(CH3)(Br)(H)	C(CC[5]BrH)(H)3	Br(CC[5]CH)	C(C[5]C[6a]C[5]2)(CH3)(Br)(H)	C(CC[5]BrH)(H)3	Br(CC[5]CH)	107.0040	0.000	1	107.0040	0.000	1	106.7370	0.143	2	107.9680	1.763	14	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:1:1:1:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[5]C[6a]C[5]N[5])(CH3)(Br)(H)	C(CC[5]BrH)(H)3	Br(CC[5]CH)	C(C[5]C[6a]C[5]N[5])(CH3)(Br)(H)	C(CC[5]BrH)(H)3	Br(CC[5]CH)	106.4700	0.000	1	106.4700	0.000	1	106.7370	0.143	2	107.9680	1.763	14	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:1:1:1:	4:	C[6]-4:C-4:Br-1:H-1:	C-4:Br-1:H-1:H-1:	C-4:	C(C[6]C[6]2H)(CBrHH)(Br)(H)	C(CC[6]BrH)(Br)(H)2	Br(CC[6]CH)	C(C[6]C[6]2H)(CBrHH)(Br)(H)	C(CC[6]BrH)(Br)(H)2	Br(CC[6]CH)	105.0910	0.000	1	105.0910	0.000	1	105.0910	0.000	1	107.9680	1.763	14	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CBrCH)(CHHO)(Br)(H)	C(CBrCH)(OC)(H)2	Br(CCCH)	C(CBrCH)(CHHO)(Br)(H)	C(CBrCH)(OC)(H)2	Br(CCCH)	108.1505	2.842	2	108.1505	8.076	2	108.3912	4.507	14	108.0999	4.328	17	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CCHN)(CHHO)(Br)(H)	C(CBrCH)(OS)(H)2	Br(CCCH)	C(CCHN)(CHHO)(Br)(H)	C(CBrCH)(OS)(H)2	Br(CCCH)	106.3050	0.000	1	106.3050	0.000	1	108.3912	4.507	14	108.0999	4.328	17	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CCHO)(CHHO)(Br)(H)	C(CBrCH)(OC)(H)2	Br(CCCH)	C(CCHO)(CHHO)(Br)(H)	C(CBrCH)(OC)(H)2	Br(CCCH)	107.4755	4.235	2	107.4755	17.934	2	108.3912	4.507	14	108.0999	4.328	17	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CC[6a]CH)(CHHO)(Br)(H)	C(CBrCH)(OC)(H)2	Br(CCCH)	C(CC[6a]CH)(CHHO)(Br)(H)	C(CBrCH)(OC)(H)2	Br(CCCH)	108.5180	0.619	2	108.5180	0.384	2	108.3912	4.507	14	108.0999	4.328	17	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CC[6a]ClH)(CHHO)(Br)(H)	C(CBrCH)(OH)(H)2	Br(CCCH)	C(CC[6a]ClH)(CHHO)(Br)(H)	C(CBrCH)(OH)(H)2	Br(CCCH)	107.9040	0.000	1	107.9040	0.000	1	108.3912	4.507	14	108.0999	4.328	17	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CC[6a]HN)(CHHO)(Br)(H)	C(CBrCH)(OH)(H)2	Br(CCCH)	C(CC[6a]HN)(CHHO)(Br)(H)	C(CBrCH)(OH)(H)2	Br(CCCH)	109.5690	0.000	1	109.5690	0.000	1	108.3912	4.507	14	108.0999	4.328	17	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CC[6a]HN)(CHHO)(Br)(H)	C(CBrCH)(OSi)(H)2	Br(CCCH)	C(CC[6a]HN)(CHHO)(Br)(H)	C(CBrCH)(OSi)(H)2	Br(CCCH)	111.1920	0.000	2	111.1920	0.000	2	108.3912	4.507	14	108.0999	4.328	17	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CC[6a]HO)(CHHO)(Br)(H)	C(CBrCH)(OH)(H)2	Br(CCCH)	C(CC[6a]HO)(CHHO)(Br)(H)	C(CBrCH)(OH)(H)2	Br(CCCH)	107.6757	1.893	3	107.6757	3.583	3	108.3912	4.507	14	108.0999	4.328	17	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:2:1:1:	4:	C[5]-4:C-4:Br-1:Br-1:	C-4:O-2:H-1:H-1:	C-4:	C(C[5]C[5,6a]N[5]O)(CHHO)(Br)2	C(CC[5]Br2)(OC)(H)2	Br(CC[5]BrC)	C(C[5]C[5,6a]N[5]O)(CHHO)(Br)2	C(CC[5]Br2)(OC)(H)2	Br(CC[5]BrC)	106.6415	1.969	2	106.6415	3.878	2	106.6415	3.878	2	108.0999	4.328	17	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:2:1:1:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(C[5]C[5]O[5]H)(CHHO)(Br)(H)	C(CC[5]BrH)(OC)(H)2	Br(CC[5]CH)	C(C[5]C[5]O[5]H)(CHHO)(Br)(H)	C(CC[5]BrH)(OC)(H)2	Br(CC[5]CH)	106.9390	0.000	1	106.9390	0.000	1	106.9390	0.000	1	108.0999	4.328	17	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:2:4:1:	4:	C-4:C-4:Br-1:H-1:	C-4:O-2:C-4:H-1:	C-4:	C(CCHH)(CCHO)(Br)(H)	C(CBrCH)(OC[5])(CCHH)(H)	Br(CCCH)	C(CCHH)(CCHO)(Br)(H)	C(CBrCH)(OC[5])(CCHH)(H)	Br(CCCH)	107.5915	1.209	6	107.5915	1.462	6	107.5915	1.462	6	107.5915	1.462	6	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:2:4:4:	4:	C-4:C-4:Br-1:H-1:	C-4:O-2:C-4:C-4:	C-4:	C(CCCO)(CCHH)(Br)(H)	C(CBrCH)(OC[6])(CH3)2	Br(CCCH)	C(CCCO)(CCHH)(Br)(H)	C(CBrCH)(OC[6])(CH3)2	Br(CCCH)	109.3720	0.000	1	109.3720	0.000	1	109.3720	0.000	1	109.3720	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-3:H-1:H-1:	C-4:	C(CBrCH)(CCHH)(Br)(H)	C(CBrCH)(CCH)(H)2	Br(CCCH)	C(CBrCH)(CCHH)(Br)(H)	C(CBrCH)(CCH)(H)2	Br(CCCH)	110.9290	0.000	1	110.9290	0.000	1	108.8932	2.696	5	108.9232	1.284	11	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-3:H-1:H-1:	C-4:	C(CCHH)(CCHO)(Br)(H)	C(CBrCH)(CCH)(H)2	Br(CCCH)	C(CCHH)(CCHO)(Br)(H)	C(CBrCH)(CCH)(H)2	Br(CCCH)	108.3842	1.367	4	108.3842	1.868	4	108.8932	2.696	5	108.9232	1.284	11	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(CClCH)(CHHN)(Br)(H)	C(CBrCH)(NCH)(H)2	Br(CCCH)	C(CClCH)(CHHN)(Br)(H)	C(CBrCH)(NCH)(H)2	Br(CCCH)	108.7900	0.000	1	108.7900	0.000	1	108.7900	0.000	1	108.9232	1.284	11	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:3:1:1:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:C-3:H-1:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	C(CC[5]BrH)(CCH)(H)2	Br(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	C(CC[5]BrH)(CCH)(H)2	Br(CC[5]CH)	108.9798	0.710	5	108.9798	0.504	5	108.9798	0.504	5	108.9232	1.284	11	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:3:3:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-3:N-3:H-1:	C-4:	C(CCHN)(CHHO)(Br)(H)	C(CBrCH)(CCH)(NHS)(H)	Br(CCCH)	C(CCHN)(CHHO)(Br)(H)	C(CBrCH)(CCH)(NHS)(H)	Br(CCCH)	110.4720	0.000	1	110.4720	0.000	1	110.4720	0.000	1	110.4720	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:	C(CBrCH)(CCHH)(Br)(H)	C(CBrCH)(CCHH)(Br)(H)	Br(CCCH)	C(CBrCH)(CCHH)(Br)(H)	C(CBrCH)(CCHH)(Br)(H)	Br(CCCH)	110.2918	1.066	36	110.2918	1.137	36	110.2517	1.546	48	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:	C(CBrCH)(CCHO)(Br)(H)	C(CBrCH)(CH3)(Br)(H)	Br(CCCH)	C(CBrCH)(CCHO)(Br)(H)	C(CBrCH)(CH3)(Br)(H)	Br(CCCH)	111.0845	1.071	2	111.0845	1.148	2	110.2517	1.546	48	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:	C(CBrCH)(CCHO)(Br)(H)	C(CBrCH)2(Br)(H)	Br(CCCH)	C(CBrCH)(CCHO)(Br)(H)	C(CBrCH)2(Br)(H)	Br(CCCH)	108.1400	1.418	2	108.1400	2.012	2	110.2517	1.546	48	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:	C(CBrCH)(CH3)(Br)(H)	C(CBrCH)(CCHO)(Br)(H)	Br(CCCH)	C(CBrCH)(CH3)(Br)(H)	C(CBrCH)(CCHO)(Br)(H)	Br(CCCH)	109.6850	0.318	2	109.6850	0.101	2	110.2517	1.546	48	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:	C(CBrCH)(CHHO)(Br)(H)	C(CBrCH)2(Br)(H)	Br(CCCH)	C(CBrCH)(CHHO)(Br)(H)	C(CBrCH)2(Br)(H)	Br(CCCH)	112.4775	0.757	2	112.4775	0.574	2	110.2517	1.546	48	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:	C(CBrCH)2(Br)(H)	C(CBrCH)(CCHO)(Br)(H)	Br(CCCH)	C(CBrCH)2(Br)(H)	C(CBrCH)(CCHO)(Br)(H)	Br(CCCH)	109.5020	2.541	2	109.5020	6.458	2	110.2517	1.546	48	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:	C(CBrCH)2(Br)(H)	C(CBrCH)(CHHO)(Br)(H)	Br(CCCH)	C(CBrCH)2(Br)(H)	C(CBrCH)(CHHO)(Br)(H)	Br(CCCH)	109.9005	0.545	2	109.9005	0.297	2	110.2517	1.546	48	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(CHHN)(Br)(H)	C(CBrCH)(CCHH)(Cl)(H)	Br(CCCH)	C(CClCH)(CHHN)(Br)(H)	C(CBrCH)(CCHH)(Cl)(H)	Br(CCCH)	111.8120	0.000	1	111.8120	0.000	1	111.8120	0.000	1	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CBrCH)(CCHH)(Br)(H)	C(CBrCH)(CCHH)(H)2	Br(CCCH)	C(CBrCH)(CCHH)(Br)(H)	C(CBrCH)(CCHH)(H)2	Br(CCCH)	108.6609	1.282	35	108.6609	1.643	35	109.0063	2.419	59	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CBrHH)(CCHH)(Br)(H)	C(CBrCH)(CHHN)(H)2	Br(CCCH)	C(CBrHH)(CCHH)(Br)(H)	C(CBrCH)(CHHN)(H)2	Br(CCCH)	113.1880	0.816	2	113.1880	0.666	2	109.0063	2.419	59	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCCO)(CCHH)(Br)(H)	C(CBrCH)(CCHH)(H)2	Br(CCCH)	C(CCCO)(CCHH)(Br)(H)	C(CBrCH)(CCHH)(H)2	Br(CCCH)	110.3540	0.000	1	110.3540	0.000	1	109.0063	2.419	59	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCCO)(CCHH)(Br)(H)	C(CBrCH)(CH3)(H)2	Br(CCCH)	C(CCCO)(CCHH)(Br)(H)	C(CBrCH)(CH3)(H)2	Br(CCCH)	109.4500	0.000	1	109.4500	0.000	1	109.0063	2.419	59	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCCO)(CCHH)(Br)(H)	C(CC[6]HH)(CBrCH)(H)2	Br(CCCH)	C(CCCO)(CCHH)(Br)(H)	C(CC[6]HH)(CBrCH)(H)2	Br(CCCH)	109.3070	0.000	1	109.3070	0.000	1	109.0063	2.419	59	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CCHO)(Br)(H)	C(CBrCH)(CCHO)(H)2	Br(CCCH)	C(CCHH)(CCHO)(Br)(H)	C(CBrCH)(CCHO)(H)2	Br(CCCH)	109.5820	0.000	1	109.5820	0.000	1	109.0063	2.419	59	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CCHO)(Br)(H)	C(CBrCH)(CH3)(H)2	Br(CCCH)	C(CCHH)(CCHO)(Br)(H)	C(CBrCH)(CH3)(H)2	Br(CCCH)	109.6675	0.692	6	109.6675	0.479	6	109.0063	2.419	59	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CCHO)(Br)(H)	C(CC[3]HH)(CBrCH)(H)2	Br(CCCH)	C(CCHH)(CCHO)(Br)(H)	C(CC[3]HH)(CBrCH)(H)2	Br(CCCH)	110.9155	0.295	2	110.9155	0.087	2	109.0063	2.419	59	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CCHO)(Br)(H)	C(CC[5]HO)(CBrCH)(H)2	Br(CCCH)	C(CCHH)(CCHO)(Br)(H)	C(CC[5]HO)(CBrCH)(H)2	Br(CCCH)	109.3100	0.844	2	109.3100	0.713	2	109.0063	2.419	59	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)2(Br)(H)	C(CBrCH)(CCHH)(H)2	Br(CCCH)	C(CCHH)2(Br)(H)	C(CBrCH)(CCHH)(H)2	Br(CCCH)	108.5093	1.426	4	108.5093	2.034	4	109.0063	2.419	59	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CC[6]BrH)(CCHH)(Br)(H)	C(CN[6]HH)(CBrCH)(H)2	Br(CCCH)	C(CC[6]BrH)(CCHH)(Br)(H)	C(CN[6]HH)(CBrCH)(H)2	Br(CCCH)	104.9140	0.000	1	104.9140	0.000	1	109.0063	2.419	59	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CC[6a]HO)(CCHH)(Br)(H)	C(CBrCH)(CCHH)(H)2	Br(CCCH)	C(CC[6a]HO)(CCHH)(Br)(H)	C(CBrCH)(CCHH)(H)2	Br(CCCH)	109.9900	0.000	1	109.9900	0.000	1	109.0063	2.419	59	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CClCC)(CCHH)(Br)(H)	C(CBrCH)(CCHH)(H)2	Br(CCCH)	C(CClCC)(CCHH)(Br)(H)	C(CBrCH)(CCHH)(H)2	Br(CCCH)	107.8860	1.257	2	107.8860	1.581	2	109.0063	2.419	59	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CBrHH)(CHHN)(Br)(H)	C(CBrCH)(NFeHH)(H)2	Br(CCCH)	C(CBrHH)(CHHN)(Br)(H)	C(CBrCH)(NFeHH)(H)2	Br(CCCH)	108.6270	0.000	1	108.6270	0.000	1	108.6270	0.000	1	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Br-1:H-1:	C[6]-4:C-4:Br-1:H-1:	C-4:	C(CC[6]BrH)(CCHH)(Br)(H)	C(C[6]C[6,6a]C[6]H)(CBrCH)(Br)(H)	Br(CCCH)	C(CC[6]BrH)(CCHH)(Br)(H)	C(C[6]C[6,6a]C[6]H)(CBrCH)(Br)(H)	Br(CCCH)	108.8590	0.000	1	108.8590	0.000	1	108.8590	0.000	1	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[5]C[5]2H)(CCHH)(Br)(H)	C(CC[5]BrH)(CH3)(H)2	Br(CC[5]CH)	C(C[5]C[5]2H)(CCHH)(Br)(H)	C(CC[5]BrH)(CH3)(H)2	Br(CC[5]CH)	108.3970	0.000	1	108.3970	0.000	1	109.5353	0.740	10	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	C(CC[5]BrH)(CCCH)(H)2	Br(CC[5]CH)	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	C(CC[5]BrH)(CCCH)(H)2	Br(CC[5]CH)	109.2550	0.000	1	109.2550	0.000	1	109.5353	0.740	10	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	C(CC[5]BrH)(CCHH)(H)2	Br(CC[5]CH)	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	C(CC[5]BrH)(CCHH)(H)2	Br(CC[5]CH)	109.1110	0.000	1	109.1110	0.000	1	109.5353	0.740	10	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	C(CC[5]BrH)(CCHH)(H)2	Br(CC[5]CH)	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	C(CC[5]BrH)(CCHH)(H)2	Br(CC[5]CH)	109.5320	0.000	1	109.5320	0.000	1	109.5353	0.740	10	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	C(CC[5]BrH)(CH3)(H)2	Br(CC[5]CH)	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	C(CC[5]BrH)(CH3)(H)2	Br(CC[5]CH)	110.3197	0.371	3	110.3197	0.138	3	109.5353	0.740	10	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	C(CC[5]BrH)(CCHH)(H)2	Br(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	C(CC[5]BrH)(CCHH)(H)2	Br(CC[5]CH)	109.3663	1.205	3	109.3663	1.451	3	109.5353	0.740	10	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C-4:Br-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:	C(C[6]C[6,6a]C[6]H)(CBrCH)(Br)(H)	C(CC[6]BrH)(CCHH)(Br)(H)	Br(CC[6]CH)	C(C[6]C[6,6a]C[6]H)(CBrCH)(Br)(H)	C(CC[6]BrH)(CCHH)(Br)(H)	Br(CC[6]CH)	112.4490	0.000	1	112.4490	0.000	1	112.4490	0.000	1	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[6]C[6,6a]O[6]C)(CCHH)(Br)(H)	C(CC[6]BrH)(CCHH)(H)2	Br(CC[6]CH)	C(C[6]C[6,6a]O[6]C)(CCHH)(Br)(H)	C(CC[6]BrH)(CCHH)(H)2	Br(CC[6]CH)	106.6040	0.000	1	106.6040	0.000	1	109.4553	6.154	3	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[6]C[6]N[6]H)(CCHH)(Br)(H)	C(CC[6]BrH)(CClHH)(H)2	Br(CC[6]CH)	C(C[6]C[6]N[6]H)(CCHH)(Br)(H)	C(CC[6]BrH)(CClHH)(H)2	Br(CC[6]CH)	110.6430	0.000	1	110.6430	0.000	1	109.4553	6.154	3	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[6]C[6]N[6]H)(CCHH)(Br)(H)	C(CC[6]BrH)(CH3)(H)2	Br(CC[6]CH)	C(C[6]C[6]N[6]H)(CCHH)(Br)(H)	C(CC[6]BrH)(CH3)(H)2	Br(CC[6]CH)	111.1190	0.000	1	111.1190	0.000	1	109.4553	6.154	3	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:1:1:	4:	S-4:C-4:Br-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(SC[6a]OO)(CCHH)(Br)(H)	C(CBrHS)(CCHO)(H)2	Br(CCHS)	C(SC[6a]OO)(CCHH)(Br)(H)	C(CBrHS)(CCHO)(H)2	Br(CCHS)	111.3003	0.378	3	111.3003	0.143	3	111.3003	0.143	3	109.6285	2.354	127	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CBrCH)(CCHO)(Br)(H)	C(CBrCH)2(OH)(H)	Br(CCCH)	C(CBrCH)(CCHO)(Br)(H)	C(CBrCH)2(OH)(H)	Br(CCCH)	110.3287	1.182	4	110.3287	1.397	4	109.4963	3.287	18	109.7145	4.009	19	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHH)(CCHO)(Br)(H)	C(CBrCH)(CCHH)(OC)(H)	Br(CCCH)	C(CCHH)(CCHO)(Br)(H)	C(CBrCH)(CCHH)(OC)(H)	Br(CCCH)	108.7753	1.584	9	108.7753	2.508	9	109.4963	3.287	18	109.7145	4.009	19	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(CHHO)(Br)(H)	C(CBrCH)(CCFH)(OSi)(H)	Br(CCCH)	C(CCHO)(CHHO)(Br)(H)	C(CBrCH)(CCFH)(OSi)(H)	Br(CCCH)	111.8310	0.000	1	111.8310	0.000	1	109.4963	3.287	18	109.7145	4.009	19	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(CHHO)(Br)(H)	C(CBrCH)(CCHH)(OC)(H)	Br(CCCH)	C(CCHO)(CHHO)(Br)(H)	C(CBrCH)(CCHH)(OC)(H)	Br(CCCH)	106.0100	0.000	1	106.0100	0.000	1	109.4963	3.287	18	109.7145	4.009	19	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CC[6a]HN)(CCHO)(Br)(H)	C(CBrCH)(CHHS)(OH)(H)	Br(CCCH)	C(CC[6a]HN)(CCHO)(Br)(H)	C(CBrCH)(CHHS)(OH)(H)	Br(CCCH)	110.5770	0.000	1	110.5770	0.000	1	109.4963	3.287	18	109.7145	4.009	19	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CC[6a]HN)(CCHO)(Br)(H)	C(CBrCH)(CHHS)(OSi)(H)	Br(CCCH)	C(CC[6a]HN)(CCHO)(Br)(H)	C(CBrCH)(CHHS)(OSi)(H)	Br(CCCH)	111.1115	0.433	2	111.1115	0.188	2	109.4963	3.287	18	109.7145	4.009	19	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:2:1:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCHO)(Br)(H)	C(CC[5]BrH)(CH3)(OC)(H)	Br(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHO)(Br)(H)	C(CC[5]BrH)(CH3)(OC)(H)	Br(CC[5]CH)	113.6420	0.000	1	113.6420	0.000	1	113.6420	0.000	1	109.7145	4.009	19	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:3:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:C-3:Br-1:	C-4:	C(CBrCC)(CH3)(Br)(H)	C(CBrCH)(CH3)(CNO)(Br)	Br(CCCH)	C(CBrCC)(CH3)(Br)(H)	C(CBrCH)(CH3)(CNO)(Br)	Br(CCCH)	107.9520	0.000	1	107.9520	0.000	1	107.9520	0.000	1	107.9520	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:3:2:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(CCHH)(Br)(H)	C(CBrCH)(CCHO)(COO)(OH)	Br(CCCH)	C(CCCO)(CCHH)(Br)(H)	C(CBrCH)(CCHO)(COO)(OH)	Br(CCCH)	107.6690	0.000	1	107.6690	0.000	1	107.9215	0.128	2	107.8840	0.068	3	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:3:2:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:C-3:O-2:	C-4:	C(CC[6a]HH)(CCCO)(Br)(H)	C(CC[6a]HO)(CBrCH)(COO)(OH)	Br(CCCH)	C(CC[6a]HH)(CCCO)(Br)(H)	C(CC[6a]HO)(CBrCH)(COO)(OH)	Br(CCCH)	108.1740	0.000	1	108.1740	0.000	1	107.9215	0.128	2	107.8840	0.068	3	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:3:2:	4:	C-4:C-4:Br-1:H-1:	C[5]-4:C-4:C-3:O-2:	C-4:	C(CC[6a]HH)(CC[5]CO)(Br)(H)	C(C[5]C[5]2H)(CBrCH)(COO)(OH)	Br(CCCH)	C(CC[6a]HH)(CC[5]CO)(Br)(H)	C(C[5]C[5]2H)(CBrCH)(COO)(OH)	Br(CCCH)	107.8090	0.000	1	107.8090	0.000	1	107.8090	0.000	1	107.8840	0.068	3	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:C-4:Cl-1:	C-4:	C(CClCC)(CCHH)(Br)(H)	C(CBrCH)(CHHO)(CH3)(Cl)	Br(CCCH)	C(CClCC)(CCHH)(Br)(H)	C(CBrCH)(CHHO)(CH3)(Cl)	Br(CCCH)	108.0280	1.485	2	108.0280	2.205	2	108.4503	1.638	3	109.1900	3.280	4	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:C-4:Cl-1:	C-4:	C(CClCC)(CClHH)(Br)(H)	C(CBrCH)(CHHO)(CH3)(Cl)	Br(CCCH)	C(CClCC)(CClHH)(Br)(H)	C(CBrCH)(CHHO)(CH3)(Cl)	Br(CCCH)	109.2950	0.000	1	109.2950	0.000	1	108.4503	1.638	3	109.1900	3.280	4	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:Br-1:H-1:	C[5]-4:C-4:C-4:H-1:	C-4:	C(CC[5]CH)(CBrHH)(Br)(H)	C(C[5]C[5]O[5]C)(CBrCH)(CH3)(H)	Br(CCCH)	C(CC[5]CH)(CBrHH)(Br)(H)	C(C[5]C[5]O[5]C)(CBrCH)(CH3)(H)	Br(CCCH)	111.4090	0.000	1	111.4090	0.000	1	111.4090	0.000	1	109.1900	3.280	4	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:4:2:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(CCHH)(Br)(H)	C(CBrCH)(CH3)2(OC)	Br(CCCH)	C(CCCO)(CCHH)(Br)(H)	C(CBrCH)(CH3)2(OC)	Br(CCCH)	110.2920	0.000	1	110.2920	0.000	1	110.2220	0.046	3	110.2220	0.046	3	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:4:2:	4:	C-4:C-4:Br-1:H-1:	C-4:C-4:C-4:O-2:	C-4:	C(CC[6a]HH)(CCCO)(Br)(H)	C(CBrCH)(CH3)2(OC)	Br(CCCH)	C(CC[6a]HH)(CCCO)(Br)(H)	C(CBrCH)(CH3)2(OC)	Br(CCCH)	110.1870	0.290	2	110.1870	0.084	2	110.2220	0.046	3	110.2220	0.046	3	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:1:1:	4:4:4:4:	4:	C[5]-4:C-4:Br-1:H-1:	C-4:C-4:C-4:C-4:	C-4:	C(C[5]C[5]O[5]H)(CC3)(Br)(H)	C(CC[5]BrH)(CH3)3	Br(CC[5]CH)	C(C[5]C[5]O[5]H)(CC3)(Br)(H)	C(CC[5]BrH)(CH3)3	Br(CC[5]CH)	110.7750	0.000	1	110.7750	0.000	1	110.7750	0.000	1	110.7750	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:3:1:	4:1:1:1:	4:	C-4:C-4:C-3:Br-1:	C-4:H-1:H-1:H-1:	C-4:	C(CBrCH)(CH3)(CNO)(Br)	C(CBrCC)(H)3	Br(CC3)	C(CBrCH)(CH3)(CNO)(Br)	C(CBrCC)(H)3	Br(CC3)	107.2620	0.000	1	107.2620	0.000	1	107.4984	1.090	31	107.4984	1.090	31	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:3:1:	4:1:1:1:	4:	C-4:C-4:C-3:Br-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCCO)(CH3)(COO)(Br)	C(CBrCC)(H)3	Br(CC3)	C(CCCO)(CH3)(COO)(Br)	C(CBrCC)(H)3	Br(CC3)	106.6020	0.212	2	106.6020	0.045	2	107.4984	1.090	31	107.4984	1.090	31	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:3:1:	4:1:1:1:	4:	C-4:C-4:C-3:Br-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCHO)(CH3)(COO)(Br)	C(CBrCC)(H)3	Br(CC3)	C(CCHO)(CH3)(COO)(Br)	C(CBrCC)(H)3	Br(CC3)	108.1320	0.000	1	108.1320	0.000	1	107.4984	1.090	31	107.4984	1.090	31	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:3:1:	4:1:1:1:	4:	C-4:C-4:C-3:Br-1:	C-4:H-1:H-1:H-1:	C-4:	C(CH3)2(CNO)(Br)	C(CBrCC)(H)3	Br(CC3)	C(CH3)2(CNO)(Br)	C(CBrCC)(H)3	Br(CC3)	107.4144	1.259	16	107.4144	1.585	16	107.4984	1.090	31	107.4984	1.090	31	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:3:1:	4:1:1:1:	4:	C-4:C-4:C-3:Br-1:	C-4:H-1:H-1:H-1:	C-4:	C(CH3)2(COO)(Br)	C(CBrCC)(H)3	Br(CC3)	C(CH3)2(COO)(Br)	C(CBrCC)(H)3	Br(CC3)	107.8001	0.797	10	107.8001	0.635	10	107.4984	1.090	31	107.4984	1.090	31	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:3:1:	4:1:1:1:	4:	C-4:C-4:C-3:Br-1:	C-4:H-1:H-1:H-1:	C-4:	C(CHOO)(CH3)(CCO)(Br)	C(CBrCC)(H)3	Br(CC3)	C(CHOO)(CH3)(CCO)(Br)	C(CBrCC)(H)3	Br(CC3)	107.2210	0.000	1	107.2210	0.000	1	107.4984	1.090	31	107.4984	1.090	31	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:3:1:	4:2:2:1:	4:	C-4:C-4:C-3:Br-1:	C-4:O-2:O-2:H-1:	C-4:	C(CHOO)(CH3)(CCO)(Br)	C(CBrCC)(OC[6])(OC)(H)	Br(CC3)	C(CHOO)(CH3)(CCO)(Br)	C(CBrCC)(OC[6])(OC)(H)	Br(CC3)	106.4830	0.000	1	106.4830	0.000	1	106.4830	0.000	1	106.4830	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:3:1:	4:4:1:1:	4:	C-4:C-4:C-3:Br-1:	C-4:C-4:Br-1:H-1:	C-4:	C(CBrCH)(CH3)(CNO)(Br)	C(CBrCC)(CH3)(Br)(H)	Br(CC3)	C(CBrCH)(CH3)(CNO)(Br)	C(CBrCC)(CH3)(Br)(H)	Br(CC3)	105.3780	0.000	1	105.3780	0.000	1	105.3780	0.000	1	105.3780	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:3:1:	4:4:2:1:	4:	C-4:C-4:C-3:Br-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(CH3)(COO)(Br)	C(CBrCC)(CCCH)(OC)(H)	Br(CC3)	C(CCHO)(CH3)(COO)(Br)	C(CBrCC)(CCCH)(OC)(H)	Br(CC3)	108.3120	0.000	1	108.3120	0.000	1	108.3120	0.000	1	108.3120	0.000	1	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:3:1:	4:4:3:2:	4:	C-4:C-4:C-3:Br-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(CH3)(COO)(Br)	C(CBrCC)(CH3)(COO)(OH)	Br(CC3)	C(CCCO)(CH3)(COO)(Br)	C(CBrCC)(CH3)(COO)(OH)	Br(CC3)	107.7930	0.066	2	107.7930	0.004	2	107.7930	0.004	2	107.7930	0.004	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:4:1:	3:4:2:1:	4:	C-4:C-4:C-4:Br-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(CHHN)(CH3)(Br)	C(C[6a]C[6a]2)(CBrCC)(OC)(H)	Br(CC3)	C(CC[6a]HO)(CHHN)(CH3)(Br)	C(C[6a]C[6a]2)(CBrCC)(OC)(H)	Br(CC3)	107.1155	1.199	2	107.1155	1.437	2	107.1155	1.437	2	107.1155	1.437	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:Br-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCHH)(CH3)2(Br)	C(CBrCC)(H)3	Br(CC3)	C(CCHH)(CH3)2(Br)	C(CBrCC)(H)3	Br(CC3)	106.5403	0.402	4	106.5403	0.162	4	106.7456	3.153	10	106.8526	2.642	12	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:Br-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCHO)(CH3)2(Br)	C(CBrCC)(H)3	Br(CC3)	C(CCHO)(CH3)2(Br)	C(CBrCC)(H)3	Br(CC3)	104.9975	2.913	2	104.9975	8.483	2	106.7456	3.153	10	106.8526	2.642	12	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:Br-1:	C-4:H-1:H-1:H-1:	C-4:	C(CC[6a]HO)(CHHN)(CH3)(Br)	C(CBrCC)(H)3	Br(CC3)	C(CC[6a]HO)(CHHN)(CH3)(Br)	C(CBrCC)(H)3	Br(CC3)	108.0110	1.047	2	108.0110	1.095	2	106.7456	3.153	10	106.8526	2.642	12	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:Br-1:	C-4:H-1:H-1:H-1:	C-4:	C(CClCH)(CCHH)(CH3)(Br)	C(CBrCC)(H)3	Br(CC3)	C(CClCH)(CCHH)(CH3)(Br)	C(CBrCC)(H)3	Br(CC3)	105.7370	0.000	1	105.7370	0.000	1	106.7456	3.153	10	106.8526	2.642	12	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:Br-1:	C-4:H-1:H-1:H-1:	C-4:	C(CClCH)(CCHO)(CH3)(Br)	C(CBrCC)(H)3	Br(CC3)	C(CClCH)(CCHO)(CH3)(Br)	C(CBrCC)(H)3	Br(CC3)	109.5410	0.000	1	109.5410	0.000	1	106.7456	3.153	10	106.8526	2.642	12	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:4:1:	4:1:1:1:	4:	S-4:C-4:C-4:Br-1:	C-4:H-1:H-1:H-1:	C-4:	C(SC[6a]OO)(CH3)2(Br)	C(CBrCS)(H)3	Br(CCCS)	C(SC[6a]OO)(CH3)2(Br)	C(CBrCS)(H)3	Br(CCCS)	107.3875	0.057	2	107.3875	0.003	2	107.3875	0.003	2	106.8526	2.642	12	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:4:1:	4:3:1:1:	4:	C-4:C-4:C-4:Br-1:	C-4:N-3:H-1:H-1:	C-4:	C(CC[6a]HO)(CHHN)(CH3)(Br)	C(CBrCC)(NCS)(H)2	Br(CC3)	C(CC[6a]HO)(CHHN)(CH3)(Br)	C(CBrCC)(NCS)(H)2	Br(CC3)	102.8830	1.455	2	102.8830	2.118	2	102.8830	2.118	2	102.8830	2.118	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:Br-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(CCHH)(CH3)(Br)	C(CBrCC)(CHHO)(Cl)(H)	Br(CC3)	C(CClCH)(CCHH)(CH3)(Br)	C(CBrCC)(CHHO)(Cl)(H)	Br(CC3)	109.6000	0.000	1	109.6000	0.000	1	106.4975	19.251	2	107.0116	5.089	5	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:Br-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(CCHO)(CH3)(Br)	C(CBrCC)(CCHH)(Cl)(H)	Br(CC3)	C(CClCH)(CCHO)(CH3)(Br)	C(CBrCC)(CCHH)(Cl)(H)	Br(CC3)	103.3950	0.000	1	103.3950	0.000	1	106.4975	19.251	2	107.0116	5.089	5	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:Br-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CH3)2(Br)	C(CBrCC)(CCHO)(H)2	Br(CC3)	C(CCHH)(CH3)2(Br)	C(CBrCC)(CCHO)(H)2	Br(CC3)	107.1630	0.066	2	107.1630	0.004	2	107.3543	0.112	3	107.0116	5.089	5	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:Br-1:	C-4:C-4:H-1:H-1:	C-4:	C(CClCH)(CCHH)(CH3)(Br)	C(CBrCC)(CCHH)(H)2	Br(CC3)	C(CClCH)(CCHH)(CH3)(Br)	C(CBrCC)(CCHH)(H)2	Br(CC3)	107.7370	0.000	1	107.7370	0.000	1	107.3543	0.112	3	107.0116	5.089	5	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:4:1:	4:4:2:1:	4:	C-4:C-4:C-4:Br-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(CH3)2(Br)	C(CBrCC)(CCHH)(OC)(H)	Br(CC3)	C(CCHO)(CH3)2(Br)	C(CBrCC)(CCHH)(OC)(H)	Br(CC3)	109.3190	0.000	1	109.3190	0.000	1	108.2205	2.413	2	108.2205	2.413	2	109.8317	7.157	698	109.8317	7.157	698
490	490	924	0:SP3_SP-NON_SP3	C	C	Br	4:4:4:1:	4:4:2:1:	4:	C-4:C-4:C-4:Br-1:	C-4:C-4:O-2:H-1:	C-4:	C(CClCH)(CCHO)(CH3)(Br)	C(CBrCC)(CBrHH)(OH)(H)	Br(CC3)	C(CClCH)(CCHO)(CH3)(Br)	C(CBrCC)(CBrHH)(OH)(H)	Br(CC3)	107.1220	0.000	1	107.1220	0.000	1	108.2205	2.413	2	108.2205	2.413	2	109.8317	7.157	698	109.8317	7.157	698