490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4,4]	4:4:4:1:	4:	4:3:4:4:	Si[4,4]-4:C-4:C-4:H-1:	C-4:	Si[3x4]-4:P[3x4]-3:C-4:C-4:	C(Si[4,4]Si[3x4]P[3x4]C)(CH3)2(H)	H(CSi[4,4]CC)	Si[4,4](Si[3x4]Si[4,4]2C[6a])(P[3x4]Si[4,4]2)(CCCH)2	C(Si[4,4]Si[3x4]P[3x4]C)(CH3)2(H)	H(CSi[4,4]CC)	Si[4,4](Si[3x4]Si[4,4]2C[6a])(P[3x4]Si[4,4]2)(CCCH)2{2|C<3>,4|C<4>}	106.1455	0.199	6	106.1455	0.039	6	106.1455	0.039	6	106.1455	0.039	6	105.8226	0.530	44	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4,4]	4:4:4:1:	4:	4:4:4:4:	Si[4,4]-4:C-4:C-4:H-1:	C-4:	Si[4,4]-4:Si[4,4]-4:Si[4,4]-4:C-4:	C(Si[4,4]Si[4,4]3)(CH3)2(H)	H(CSi[4,4]CC)	Si[4,4](Si[4,4]Si[4,4]2C)3(CCCH)	C(Si[4,4]Si[4,4]3)(CH3)2(H)	H(CSi[4,4]CC)	Si[4,4](Si[4,4]Si[4,4]2C)3(CCCH){4|Si<4>,4|C<4>}	105.7406	0.737	10	105.7406	0.543	10	105.7444	0.727	24	105.7716	0.591	38	105.8226	0.530	44	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4,4]	4:4:4:1:	4:	4:4:4:4:	Si[4,4]-4:C-4:C-4:H-1:	C-4:	Si[4,4]-4:Si[4,4]-4:Si[4,4]-4:C-4:	C(Si[4,4]Si[4,4]3)(CH3)2(H)	H(CSi[4,4]CC)	Si[4,4](Si[4,4]Si[4,4]Si[4]C)(Si[4,4]Si[4,4]2C)2(CCCH)	C(Si[4,4]Si[4,4]3)(CH3)2(H)	H(CSi[4,4]CC)	Si[4,4](Si[4,4]Si[4,4]Si[4]C)(Si[4,4]Si[4,4]2C)2(CCCH){3|Si<4>,5|C<4>}	105.7471	0.954	14	105.7471	0.910	14	105.7444	0.727	24	105.7716	0.591	38	105.8226	0.530	44	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4,4]	4:4:4:1:	4:	4:4:4:4:	Si[4,4]-4:C-4:C-4:H-1:	C-4:	Si[4,4]-4:Si[4,4]-4:Si[4]-4:C-4:	C(Si[4,4]Si[4,4]2Si[4])(CH3)2(H)	H(CSi[4,4]CC)	Si[4,4](Si[4,4]Si[4,4]Si[4]C)(Si[4,4]Si[4,4]2C)(Si[4]Si[4]CC)(CCCH)	C(Si[4,4]Si[4,4]2Si[4])(CH3)2(H)	H(CSi[4,4]CC)	Si[4,4](Si[4,4]Si[4,4]Si[4]C)(Si[4,4]Si[4,4]2C)(Si[4]Si[4]CC)(CCCH){2|Si<4>,4|C<4>}	105.8181	0.627	14	105.8181	0.393	14	105.8181	0.393	14	105.7716	0.591	38	105.8226	0.530	44	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:1:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:H-1:	C(Si[4]N[4]2H)(H)3	H(CSi[4]HH)	Si[4](N[4]C[4]C)2(CH3)(H)	C(Si[4]N[4]2H)(H)3	H(CSi[4]HH)	Si[4](N[4]C[4]C)2(CH3)(H){1|C<3>}	109.4650	0.039	3	109.4650	0.002	3	109.4650	0.002	3	109.4650	0.002	3	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:3:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:N-3:	C(Si[4]N[4]2N)(H)3	H(CSi[4]HH)	Si[4](N[4]Si[4]C)2(CH3)(NCH)	C(Si[4]N[4]2N)(H)3	H(CSi[4]HH)	Si[4](N[4]Si[4]C)2(CH3)(NCH){1|C<4>,1|N<3>}	109.4870	0.035	4	109.4870	0.001	4	109.4930	0.001	9	109.4930	0.001	9	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:3:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:N-3:	C(Si[4]N[4]2N)(H)3	H(CSi[4]HH)	Si[4](N[4]Si[4]C)2(CH3)(NCP)	C(Si[4]N[4]2N)(H)3	H(CSi[4]HH)	Si[4](N[4]Si[4]C)2(CH3)(NCP){1|C<4>,1|N<3>}	109.4978	0.023	5	109.4978	0.001	5	109.4930	0.001	9	109.4930	0.001	9	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	C[4]-3:C[4]-3:C-4:C-4:	C(Si[4]C[4]2C)(H)3	H(CSi[4]HH)	Si[4](C[4]C[4]C)2(CH3)2	C(Si[4]C[4]2C)(H)3	H(CSi[4]HH)	Si[4](C[4]C[4]C)2(CH3)2{1|Ti<12>}	109.4804	0.034	5	109.4804	0.001	5	109.4830	0.001	14	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	C[4]-3:C[4]-3:C-4:C-4:	C(Si[4]C[4]2C)(H)3	H(CSi[4]HH)	Si[4](C[4]C[4]Si)(C[4]C[4]C)(CH3)2	C(Si[4]C[4]2C)(H)3	H(CSi[4]HH)	Si[4](C[4]C[4]Si)(C[4]C[4]C)(CH3)2{1|Ti<11>}	109.4932	0.037	6	109.4932	0.001	6	109.4830	0.001	14	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	C[4]-3:C[4]-3:C-4:C-4:	C(Si[4]C[4]2C)(H)3	H(CSi[4]HH)	Si[4](C[4]C[6a]C[4])(C[4]C[4]C)(CH3)2	C(Si[4]C[4]2C)(H)3	H(CSi[4]HH)	Si[4](C[4]C[6a]C[4])(C[4]C[4]C)(CH3)2{1|H<1>,2|C<3>}	109.4670	0.029	3	109.4670	0.001	3	109.4830	0.001	14	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]C[6a]Si[4])2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]C[6a]Si[4])2(CH3)2{2|C<3>,2|C<4>,2|N<2>}	109.4698	0.017	4	109.4854	0.002	15	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]C[6a]Si[4])2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]C[6a]Si[4])2(CH3)2{2|C<4>,4|C<3>}	109.4870	0.032	3	109.4854	0.002	15	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]C[6a]Si[4])2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]C[6a]Si[4])2(CH3)2{5|C<3>}	109.4926	0.050	8	109.4854	0.002	15	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]Ge[4]C)2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]Ge[4]C)2(CH3)2	109.4799	0.033	9	109.4692	0.002	49	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]Ge[4]C)2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]Ge[4]C)2(CH3)2{1|Cl<1>,1|P<3>}	109.4697	0.031	12	109.4692	0.002	49	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]Ge[4]C)2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]Ge[4]C)2(CH3)2{1|Ge<4>,1|Se<2>}	109.4529	0.054	15	109.4692	0.002	49	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]Ge[4]C)2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]Ge[4]C)2(CH3)2{2|S<2>}	109.4807	0.014	6	109.4692	0.002	49	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]Ge[4]C)2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]Ge[4]C)2(CH3)2{2|Se<2>}	109.4799	0.028	7	109.4692	0.002	49	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]Ge[4]C[5])(N[4]Ge[4]Si)(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]Ge[4]C[5])(N[4]Ge[4]Si)(CH3)2{2|N<3>}	109.4736	0.026	5	109.4736	0.001	5	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4,6]C)2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4,6]C)2(CH3)2{2|C<3>}	109.4710	0.028	6	109.4710	0.001	6	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4]C)2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4]C)2(CH3)2{1|Al<5>,1|N<3>,1|S<2>}	109.4433	0.026	6	109.4754	0.002	54	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4]C)2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4]C)2(CH3)2{1|C<4>}	109.4778	0.022	4	109.4754	0.002	54	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4]C)2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4]C)2(CH3)2{1|N<2>,1|S<1>}	109.4896	0.015	5	109.4754	0.002	54	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4]C)2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4]C)2(CH3)2{1|N<3>,1|O<1>}	109.4846	0.034	5	109.4754	0.002	54	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4]C)2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4]C)2(CH3)2{1|Ni<4>,1|C<4>}	109.4691	0.050	14	109.4754	0.002	54	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4]C)2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4]C)2(CH3)2{1|Ni<4>,1|N<2>}	109.4870	0.028	5	109.4754	0.002	54	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4]C)2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4]C)2(CH3)2{1|Ni<4>,1|N<3>}	109.4740	0.047	6	109.4754	0.002	54	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4]C)2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]P[4]C)2(CH3)2{1|Rh<6>,1|C<4>}	109.4868	0.047	9	109.4754	0.002	54	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]Si[4]Si)2(CH3)2	C(Si[4]N[4]2C)(H)3	H(CSi[4]HH)	Si[4](N[4]Si[4]Si)2(CH3)2{2|C<4>}	109.4722	0.036	6	109.4722	0.001	6	109.4739	0.001	135	109.4747	0.001	149	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:4:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	C[4,6a]-3:Ge[4]-4:C-4:C-4:	C(Si[4]C[4,6a]Ge[4]C)(H)3	H(CSi[4]HH)	Si[4](C[4,6a]C[4,6a]C[6a])(Ge[4]C[4,6a]C[6a]2)(CH3)2	C(Si[4]C[4,6a]Ge[4]C)(H)3	H(CSi[4]HH)	Si[4](C[4,6a]C[4,6a]C[6a])(Ge[4]C[4,6a]C[6a]2)(CH3)2{1|H<1>,6|C<3>}	109.5330	0.063	4	109.5330	0.004	4	109.5330	0.004	4	109.4948	0.002	13	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:4:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	C[4,6a]-3:Si[4]-4:C-4:C-4:	C(Si[4]C[4,6a]Si[4]C)(H)3	H(CSi[4]HH)	Si[4](C[4,6a]C[4,6a]C[6a])(Si[4]C[4,6a]CC)(CH3)2	C(Si[4]C[4,6a]Si[4]C)(H)3	H(CSi[4]HH)	Si[4](C[4,6a]C[4,6a]C[6a])(Si[4]C[4,6a]CC)(CH3)2{1|Si<4>,2|C<3>}	109.4794	0.027	7	109.4794	0.001	7	109.4794	0.001	7	109.4948	0.002	13	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	3:4:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	N[4,6]-3:C[4]-4:C-4:C-4:	C(Si[4]N[4,6]C[4]C)(H)3	H(CSi[4]HH)	Si[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(CC3)(CH3)	C(Si[4]N[4,6]C[4]C)(H)3	H(CSi[4]HH)	Si[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(CC3)(CH3){1|C<4>,2|C<3>}	109.4720	0.008	2	109.4720	0.000	2	109.4720	0.000	2	109.4948	0.002	13	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	4:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	C[3,3,4,5]-4:N[4,6]-3:C-4:C-4:	C(Si[4]C[3,3,4,5]N[4,6]C)(H)3	H(CSi[4]HH)	Si[4](C[3,3,4,5]Nb[5x3,4,6]C[3,3,5]2)(N[4,6]Nb[5x3,4,6]C[6])(CH3)2	C(Si[4]C[3,3,4,5]N[4,6]C)(H)3	H(CSi[4]HH)	Si[4](C[3,3,4,5]Nb[5x3,4,6]C[3,3,5]2)(N[4,6]Nb[5x3,4,6]C[6])(CH3)2{3|Cl<1>,1|N<4>,3|C<4>,4|H<1>}	109.4756	0.028	5	109.4756	0.001	5	109.4756	0.001	5	109.4697	0.002	36	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	4:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	C[4]-4:C[4]-3:C-4:C-4:	C(Si[4]C[4]2C)(H)3	H(CSi[4]HH)	Si[4](C[4]C[6a]2C[4])(C[4]C[4]C)(CH3)2	C(Si[4]C[4]2C)(H)3	H(CSi[4]HH)	Si[4](C[4]C[6a]2C[4])(C[4]C[4]C)(CH3)2{1|Si<4>,4|C<3>}	109.4783	0.040	6	109.4783	0.002	6	109.4783	0.002	6	109.4697	0.002	36	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	4:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	C[4]-4:N[4]-3:C-4:C-4:	C(Si[4]C[4]N[4]C)(H)3	H(CSi[4]HH)	Si[4](C[4]Si[4]HH)(N[4]Si[4]Si)(CH3)2	C(Si[4]C[4]N[4]C)(H)3	H(CSi[4]HH)	Si[4](C[4]Si[4]HH)(N[4]Si[4]Si)(CH3)2{2|Fe<8>}	109.4862	0.026	5	109.4862	0.001	5	109.4862	0.001	5	109.4697	0.002	36	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	4:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	Ge[4,4]-4:C[4]-3:C-4:C-4:	C(Si[4]Ge[4,4]C[4]C)(H)3	H(CSi[4]HH)	Si[4](Ge[4,4]Ge[4]Si[4]C[4])(C[4]C[6a]C[4])(CH3)2	C(Si[4]Ge[4,4]C[4]C)(H)3	H(CSi[4]HH)	Si[4](Ge[4,4]Ge[4]Si[4]C[4])(C[4]C[6a]C[4])(CH3)2{1|Ge<4>,2|Si<4>,2|C<4>,3|C<3>}	109.4592	0.059	5	109.4592	0.003	5	109.4467	0.002	10	109.4697	0.002	36	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	4:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	Ge[4,4]-4:C[4]-3:C-4:C-4:	C(Si[4]Ge[4,4]C[4]C)(H)3	H(CSi[4]HH)	Si[4](Ge[4,4]Si[4]2C[4])(C[4]C[6a]C[4])(CH3)2	C(Si[4]Ge[4,4]C[4]C)(H)3	H(CSi[4]HH)	Si[4](Ge[4,4]Si[4]2C[4])(C[4]C[6a]C[4])(CH3)2{3|Si<4>,2|C<4>,3|C<3>}	109.4342	0.041	5	109.4342	0.002	5	109.4467	0.002	10	109.4697	0.002	36	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	4:3:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	Si[4]-4:Si[4]-3:C-4:C-4:	C(Si[4]Si[4]2C)(H)3	H(CSi[4]HH)	Si[4](Si[4]Si[4]Si2)(Si[4]Si[4]Si)(CH3)2	C(Si[4]Si[4]2C)(H)3	H(CSi[4]HH)	Si[4](Si[4]Si[4]Si2)(Si[4]Si[4]Si)(CH3)2{2|C<4>}	109.4764	0.051	10	109.4764	0.003	10	109.4764	0.003	10	109.4697	0.002	36	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	4:4:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	C[3,3,4,5]-4:C[3,3,4,5]-4:C-4:C-4:	C(Si[4]C[3,3,4,5]2C)(H)3	H(CSi[4]HH)	Si[4](C[3,3,4,5]Nb[10x3,4]C[3,3,5]2)2(CH3)2	C(Si[4]C[3,3,4,5]2C)(H)3	H(CSi[4]HH)	Si[4](C[3,3,4,5]Nb[10x3,4]C[3,3,5]2)2(CH3)2{1|Cl<1>,1|N<2>,2|H<1>,6|C<4>}	109.4696	0.088	14	109.4696	0.008	14	109.4696	0.008	14	109.4682	0.003	54	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	4:4:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	C[4]-4:N[4]-4:C-4:C-4:	C(Si[4]C[4]N[4]C)(H)3	H(CSi[4]HH)	Si[4](C[4]Ga[4]Si2)(N[4]Ga[4]CC)(CH3)2	C(Si[4]C[4]N[4]C)(H)3	H(CSi[4]HH)	Si[4](C[4]Ga[4]Si2)(N[4]Ga[4]CC)(CH3)2{1|Cr<13>,2|C<4>}	109.4635	0.022	2	109.4651	0.001	14	109.4651	0.001	14	109.4682	0.003	54	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	4:4:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	C[4]-4:N[4]-4:C-4:C-4:	C(Si[4]C[4]N[4]C)(H)3	H(CSi[4]HH)	Si[4](C[4]Ga[4]Si2)(N[4]Ga[4]CC)(CH3)2	C(Si[4]C[4]N[4]C)(H)3	H(CSi[4]HH)	Si[4](C[4]Ga[4]Si2)(N[4]Ga[4]CC)(CH3)2{1|Fe<11>,2|C<4>}	109.4650	0.034	4	109.4651	0.001	14	109.4651	0.001	14	109.4682	0.003	54	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	4:4:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	C[4]-4:N[4]-4:C-4:C-4:	C(Si[4]C[4]N[4]C)(H)3	H(CSi[4]HH)	Si[4](C[4]Ga[4]Si2)(N[4]Ga[4]CC)(CH3)2	C(Si[4]C[4]N[4]C)(H)3	H(CSi[4]HH)	Si[4](C[4]Ga[4]Si2)(N[4]Ga[4]CC)(CH3)2{1|Ru<11>,2|C<4>}	109.4642	0.031	4	109.4651	0.001	14	109.4651	0.001	14	109.4682	0.003	54	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	4:4:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	C[4]-4:N[4]-4:C-4:C-4:	C(Si[4]C[4]N[4]C)(H)3	H(CSi[4]HH)	Si[4](C[4]Ga[4]Si2)(N[4]Ga[4]CC)(CH3)2	C(Si[4]C[4]N[4]C)(H)3	H(CSi[4]HH)	Si[4](C[4]Ga[4]Si2)(N[4]Ga[4]CC)(CH3)2{1|V<13>,2|C<4>}	109.4668	0.021	4	109.4651	0.001	14	109.4651	0.001	14	109.4682	0.003	54	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	4:4:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	Ge[4,4]-4:Ge[4]-4:C-4:C-4:	C(Si[4]Ge[4,4]Ge[4]C)(H)3	H(CSi[4]HH)	Si[4](Ge[4,4]Ge[4]Si[4]C[4])(Ge[4]Ge[4]Si2)(CH3)2	C(Si[4]Ge[4,4]Ge[4]C)(H)3	H(CSi[4]HH)	Si[4](Ge[4,4]Ge[4]Si[4]C[4])(Ge[4]Ge[4]Si2)(CH3)2{2|Si<4>,2|C<3>,2|C<4>}	109.4627	0.058	4	109.4627	0.003	4	109.4627	0.003	4	109.4682	0.003	54	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	4:4:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	Ge[4,4]-4:Si[4]-4:C-4:C-4:	C(Si[4]Ge[4,4]Si[4]C)(H)3	H(CSi[4]HH)	Si[4](Ge[4,4]Si[4]2C[4])(Si[4]Si[4]Si2)(CH3)2	C(Si[4]Ge[4,4]Si[4]C)(H)3	H(CSi[4]HH)	Si[4](Ge[4,4]Si[4]2C[4])(Si[4]Si[4]Si2)(CH3)2{2|Si<4>,2|C<3>,2|C<4>}	109.4786	0.049	5	109.4786	0.002	5	109.4786	0.002	5	109.4682	0.003	54	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	4:4:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	Si[4]-4:Si[4]-4:C-4:C-4:	C(Si[4]Si[4]2C)(H)3	H(CSi[4]HH)	Si[4](Si[4]Ge[4]Si2)2(CH3)2	C(Si[4]Si[4]2C)(H)3	H(CSi[4]HH)	Si[4](Si[4]Ge[4]Si2)2(CH3)2{1|Ti<12>}	109.4524	0.032	8	109.4524	0.001	8	109.4679	0.001	17	109.4682	0.003	54	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	4:4:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	Si[4]-4:Si[4]-4:C-4:C-4:	C(Si[4]Si[4]2C)(H)3	H(CSi[4]HH)	Si[4](Si[4]Si[3,4]Si2)2(CH3)2	C(Si[4]Si[4]2C)(H)3	H(CSi[4]HH)	Si[4](Si[4]Si[3,4]Si2)2(CH3)2{2|Si<4>}	109.4800	0.040	5	109.4800	0.002	5	109.4679	0.001	17	109.4682	0.003	54	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:1:1:1:	4:	4:4:4:4:	Si[4]-4:H-1:H-1:H-1:	C-4:	Si[4]-4:Si[4]-4:C-4:C-4:	C(Si[4]Si[4]2C)(H)3	H(CSi[4]HH)	Si[4](Si[4]Si[4]Si2)2(CH3)2	C(Si[4]Si[4]2C)(H)3	H(CSi[4]HH)	Si[4](Si[4]Si[4]Si2)2(CH3)2{2|C<4>}	109.4840	0.021	4	109.4840	0.000	4	109.4679	0.001	17	109.4682	0.003	54	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:3:1:1:	4:	3:3:4:3:	Si[4]-4:C-3:H-1:H-1:	C-4:	N[4]-3:N[4]-3:C-4:N-3:	C(Si[4]N[4]2N)(CCH)(H)2	H(CSi[4]CH)	Si[4](N[4]C[4]C)2(CCHH)(NCC)	C(Si[4]N[4]2N)(CCH)(H)2	H(CSi[4]CH)	Si[4](N[4]C[4]C)2(CCHH)(NCC){1|C<3>,1|C<4>}	108.9895	0.030	2	108.9895	0.001	2	108.9895	0.001	2	108.9895	0.001	2	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:4:1:1:	4:	4:4:4:4:	Si[4]-4:Si-4:H-1:H-1:	C-4:	C[4]-4:C[4]-4:C-4:C-4:	C(Si[4]C[4]2C)(SiSi3)(H)2	H(CSi[4]SiH)	Si[4](C[4]Si[4]HH)2(CSiHH)2	C(Si[4]C[4]2C)(SiSi3)(H)2	H(CSi[4]SiH)	Si[4](C[4]Si[4]HH)2(CSiHH)2{2|Si<4>}	107.2023	0.163	7	107.2023	0.026	7	107.2023	0.026	7	107.2023	0.026	7	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:4:4:1:	4:	3:3:4:4:	Si[4]-4:C-4:C-4:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(CH3)2(H)	H(CSi[4]CC)	Si[4](N[4]C[6a]Ge[4])2(CCCH)2	C(Si[4]N[4]2C)(CH3)2(H)	H(CSi[4]CC)	Si[4](N[4]C[6a]Ge[4])2(CCCH)2{4|C<3>}	106.2040	0.000	1	106.2040	0.000	1	106.4700	0.101	3	106.4700	0.101	3	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:4:4:1:	4:	3:3:4:4:	Si[4]-4:C-4:C-4:H-1:	C-4:	N[4]-3:N[4]-3:C-4:C-4:	C(Si[4]N[4]2C)(CH3)2(H)	H(CSi[4]CC)	Si[4](N[4]Ge[4]Si)2(CCCH)2	C(Si[4]N[4]2C)(CH3)2(H)	H(CSi[4]CC)	Si[4](N[4]Ge[4]Si)2(CCCH)2	106.6030	0.308	2	106.6030	0.095	2	106.4700	0.101	3	106.4700	0.101	3	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:4:4:1:	4:	4:4:4:4:	Si[4]-4:C-4:C-4:H-1:	C-4:	Si[4,4]-4:Si[4]-4:C-4:C-4:	C(Si[4]Si[4,4]Si[4]C)(CH3)2(H)	H(CSi[4]CC)	Si[4](Si[4,4]Si[4,4]2C)(Si[4]Si[4,4]CC)(CCCH)2	C(Si[4]Si[4,4]Si[4]C)(CH3)2(H)	H(CSi[4]CC)	Si[4](Si[4,4]Si[4,4]2C)(Si[4]Si[4,4]CC)(CCCH)2{2|Si<4>,2|C<4>}	106.0605	0.501	26	106.0605	0.251	26	106.0605	0.251	26	106.0780	0.249	27	109.0861	1.115	303	108.6723	2.222	347
490	951	996	0:SP3_SP-NON_SP3	C	H	Si[4]	4:4:4:1:	4:	4:4:4:4:	Si[4]-4:C-4:C-4:H-1:	C-4:	Si[4]-4:Si[4]-4:C-4:C-4:	C(Si[4]Si[4]2C)(CH3)2(H)	H(CSi[4]CC)	Si[4](Si[4]Si[4]CC)2(CCCH)2	C(Si[4]Si[4]2C)(CH3)2(H)	H(CSi[4]CC)	Si[4](Si[4]Si[4]CC)2(CCCH)2{2|C<3>}	106.5340	0.000	1	106.5340	0.000	1	106.5340	0.000	1	106.0780	0.249	27	109.0861	1.115	303	108.6723	2.222	347
490	951	998	0:SP3_SP-NON_SP3	C	H	N[5a]	4:1:1:1:	4:	3:2:4:4:	N[5a]-4:H-1:H-1:H-1:	C-4:	C[5a]-3:N[5a]-2:C-4:C-4:	C(N[5a]C[5a]N[5a]C)(H)3	H(CN[5a]HH)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CH3)2	C(N[5a]C[5a]N[5a]C)(H)3	H(CN[5a]HH)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CH3)2{1|C<3>,1|N<2>}	109.4725	0.305	6	109.4725	0.093	6	109.4725	0.093	6	109.4725	0.093	6	109.3409	0.086	15	109.3409	0.086	15
490	951	998	0:SP3_SP-NON_SP3	C	H	N[5a]	4:1:1:1:	4:	4:4:4:1:	N[5a]-4:H-1:H-1:H-1:	C-4:	B[5a]-4:B[5a]-4:C-4:H-1:	C(N[5a]B[5a]2H)(H)3	H(CN[5a]HH)	N[5a](B[5a]N[5,5a]C[6a]N[5])2(CH3)(H)	C(N[5a]B[5a]2H)(H)3	H(CN[5a]HH)	N[5a](B[5a]N[5,5a]C[6a]N[5])2(CH3)(H){2|N<3>,8|C<3>}	109.4593	0.021	3	109.4593	0.000	3	109.4742	0.001	5	109.4742	0.001	5	109.3409	0.086	15	109.3409	0.086	15
490	951	998	0:SP3_SP-NON_SP3	C	H	N[5a]	4:1:1:1:	4:	4:4:4:1:	N[5a]-4:H-1:H-1:H-1:	C-4:	B[5a]-4:B[5a]-4:C-4:H-1:	C(N[5a]B[5a]2H)(H)3	H(CN[5a]HH)	N[5a](B[5a]N[5,5a]C[6a]N[5a])2(CH3)(H)	C(N[5a]B[5a]2H)(H)3	H(CN[5a]HH)	N[5a](B[5a]N[5,5a]C[6a]N[5a])2(CH3)(H){2|N<2>,8|C<3>}	109.4965	0.059	2	109.4965	0.003	2	109.4742	0.001	5	109.4742	0.001	5	109.3409	0.086	15	109.3409	0.086	15
490	951	998	0:SP3_SP-NON_SP3	C	H	N[5a]	4:4:1:1:	4:	3:2:4:4:	N[5a]-4:C-4:H-1:H-1:	C-4:	C[5a,6a]-3:N[5a]-2:C-4:C-4:	C(N[5a]C[5a,6a]N[5a]C)(CH3)(H)2	H(CN[5a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH)2	C(N[5a]C[5a,6a]N[5a]C)(CH3)(H)2	H(CN[5a]CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH)2{1|C<4>,1|H<1>,2|C<3>}	108.9767	0.065	4	108.9767	0.004	4	108.9767	0.004	4	108.9767	0.004	4	109.3409	0.086	15	109.3409	0.086	15
490	951	999	0:SP3_SP-NON_SP3	C	H	N[3x5,6]	4:3:1:1:	4:	4:4:4:4:	N[3x5,6]-4:C[6a]-3:H-1:H-1:	C-4:	B[3x5]-4:C[5,5,6]-4:C[5,5,6]-4:C-4:	C(N[3x5,6]C[5,5,6]2B[3x5])(C[6a]C[6a]2)(H)2	H(CN[3x5,6]C[6a]H)	N[3x5,6](B[3x5]C[5,5,6]O[5]2)(C[5,5,6]C[5,6]C[5]H)2(CC[6a]HH)	C(N[3x5,6]C[5,5,6]2B[3x5])(C[6a]C[6a]2)(H)2	H(CN[3x5,6]C[6a]H)	N[3x5,6](B[3x5]C[5,5,6]O[5]2)(C[5,5,6]C[5,6]C[5]H)2(CC[6a]HH){1|C<3>,1|S<2>,2|C<4>,7|H<1>}	107.7835	0.042	2	107.7835	0.002	2	107.7835	0.002	2	107.7835	0.002	2	107.7835	0.002	2	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5,6]	4:1:1:1:	4:	4:4:4:4:	N[5,5,6]-4:H-1:H-1:H-1:	C-4:	C[5,5]-4:C[5,6]-4:Ga[5,6]-4:C-4:	C(N[5,5,6]Ga[5,6]C[5,5]C[5,6])(H)3	H(CN[5,5,6]HH)	N[5,5,6](C[5,5]N[5,5,6]HH)(C[5,6]Ga[5,6]HH)(Ga[5,6]C[5,6]CC)(CH3)	C(N[5,5,6]Ga[5,6]C[5,5]C[5,6])(H)3	H(CN[5,5,6]HH)	N[5,5,6](C[5,5]N[5,5,6]HH)(C[5,6]Ga[5,6]HH)(Ga[5,6]C[5,6]CC)(CH3){2|H<1>,3|C<4>}	110.1920	3.441	3	110.1920	11.840	3	110.1920	11.840	3	110.1920	11.840	3	110.1920	11.840	3	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	3:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	Ge[3x5]-3:C[5]-4:C[5]-4:C-4:	C(N[5,5]Ge[3x5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](Ge[3x5]N[5,5]2)(C[5]C[5]HH)2(CH3)	C(N[5,5]Ge[3x5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](Ge[3x5]N[5,5]2)(C[5]C[5]HH)2(CH3){4|C<4>,4|H<1>}	109.4634	0.032	5	109.4634	0.001	5	109.4634	0.001	5	109.4634	0.001	5	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[3]O[5]2)(C[5]C[5]HH)2(CH3)	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[3]O[5]2)(C[5]C[5]HH)2(CH3){1|H<1>,2|C<4>,2|O<1>}	109.4651	0.045	8	109.4651	0.002	8	109.3747	0.130	132	109.3796	0.124	139	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[5]O[5]2)(C[5]C[5]HH)2(CH3)	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[5]O[5]2)(C[5]C[5]HH)2(CH3){1|C<4>,1|H<1>,1|O<2>,2|O<1>}	109.4584	0.060	8	109.4584	0.004	8	109.3747	0.130	132	109.3796	0.124	139	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[5a]O[5]2)(C[5]C[5]HH)2(CH3)	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[5a]O[5]2)(C[5]C[5]HH)2(CH3){1|C<3>,1|N<2>,2|O<1>}	109.4780	0.031	5	109.2511	0.340	20	109.3747	0.130	132	109.3796	0.124	139	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[5a]O[5]2)(C[5]C[5]HH)2(CH3)	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[5a]O[5]2)(C[5]C[5]HH)2(CH3){1|C<3>,1|S<2>,2|O<1>}	109.4682	0.035	12	109.2511	0.340	20	109.3747	0.130	132	109.3796	0.124	139	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[5a]O[5]2)(C[5]C[5]HH)2(CH3)	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[5a]O[5]2)(C[5]C[5]HH)2(CH3){2|C<3>,2|O<1>}	108.0043	0.692	3	109.2511	0.340	20	109.3747	0.130	132	109.3796	0.124	139	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[6]O[5]2)(C[5]C[5]HH)2(CH3)	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[6]O[5]2)(C[5]C[5]HH)2(CH3){1|C<4>,1|H<1>,1|O<2>,2|O<1>}	109.4683	0.030	3	109.4683	0.001	3	109.3747	0.130	132	109.3796	0.124	139	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[6a]O[5]2)(C[5]C[5]HH)2(CH3)	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[6a]O[5]2)(C[5]C[5]HH)2(CH3){1|C<3>,1|N<2>,2|O<1>}	109.4695	0.027	6	109.4466	0.033	34	109.3747	0.130	132	109.3796	0.124	139	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[6a]O[5]2)(C[5]C[5]HH)2(CH3)	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[6a]O[5]2)(C[5]C[5]HH)2(CH3){1|C<3>,1|N<2>,4|H<1>}	109.4510	0.040	2	109.4466	0.033	34	109.3747	0.130	132	109.3796	0.124	139	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[6a]O[5]2)(C[5]C[5]HH)2(CH3)	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[6a]O[5]2)(C[5]C[5]HH)2(CH3){2|C<3>,2|O<1>}	109.4350	0.222	23	109.4466	0.033	34	109.3747	0.130	132	109.3796	0.124	139	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[6a]O[5]2)(C[5]C[5]HH)2(CH3)	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]C[6a]O[5]2)(C[5]C[5]HH)2(CH3){2|C<3>,4|H<1>}	109.4867	0.035	3	109.4466	0.033	34	109.3747	0.130	132	109.3796	0.124	139	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]O[5]2C)(C[5]C[5]HH)2(CH3)	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]O[5]2C)(C[5]C[5]HH)2(CH3){2|O<1>}	109.3425	0.395	57	109.3425	0.156	57	109.3747	0.130	132	109.3796	0.124	139	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]O[5]2O)(C[5]C[5]HH)2(CH3)	C(N[5,5]B[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](B[5,5]O[5]2O)(C[5]C[5]HH)2(CH3){2|O<1>}	109.4680	0.007	2	109.4680	0.000	2	109.3747	0.130	132	109.3796	0.124	139	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	4:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	Ge[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]Ge[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](Ge[5,5]O[5]2Pd)(C[5]C[5]HH)2(CH3)	C(N[5,5]Ge[5,5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](Ge[5,5]O[5]2Pd)(C[5]C[5]HH)2(CH3){2|C<3>,2|H<1>}	109.4714	0.055	7	109.4714	0.003	7	109.4714	0.003	7	109.3796	0.124	139	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	6:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	Ga[3x5]-6:C[5]-4:C[5]-4:C-4:	C(N[5,5]Ga[3x5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](Ga[3x5]N[5,5]2F3)(C[5]C[5]HH)2(CH3)	C(N[5,5]Ga[3x5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](Ga[3x5]N[5,5]2F3)(C[5]C[5]HH)2(CH3){4|C<4>,4|H<1>}	109.4656	0.042	7	109.4656	0.002	7	109.4656	0.002	7	109.4675	0.002	23	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	6:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	In[3x5]-6:C[5]-4:C[5]-4:C-4:	C(N[5,5]In[3x5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](In[3x5]N[5,5]2Br3)(C[5]C[5]HH)2(CH3)	C(N[5,5]In[3x5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](In[3x5]N[5,5]2Br3)(C[5]C[5]HH)2(CH3){4|C<4>,4|H<1>}	109.4689	0.055	8	109.4689	0.003	8	109.4730	0.002	14	109.4675	0.002	23	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	6:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	In[3x5]-6:C[5]-4:C[5]-4:C-4:	C(N[5,5]In[3x5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](In[3x5]N[5,5]2F3)(C[5]C[5]HH)2(CH3)	C(N[5,5]In[3x5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](In[3x5]N[5,5]2F3)(C[5]C[5]HH)2(CH3){4|C<4>,4|H<1>}	109.4785	0.036	6	109.4785	0.001	6	109.4730	0.002	14	109.4675	0.002	23	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:1:1:1:	4:	6:4:4:4:	N[5,5]-4:H-1:H-1:H-1:	C-4:	Si[3x5]-6:C[5]-4:C[5]-4:C-4:	C(N[5,5]Si[3x5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](Si[3x5]N[5,5]2F3)(C[5]C[5]HH)2(CH3)	C(N[5,5]Si[3x5]C[5]2)(H)3	H(CN[5,5]HH)	N[5,5](Si[3x5]N[5,5]2F3)(C[5]C[5]HH)2(CH3){4|C<4>,4|H<1>}	109.4355	0.018	2	109.4355	0.000	2	109.4355	0.000	2	109.4675	0.002	23	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:3:1:1:	4:	4:4:4:4:	N[5,5]-4:C[6a]-3:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(C[6a]C[6a]2)(H)2	H(CN[5,5]C[6a]H)	N[5,5](B[5,5]O[5]2C)(C[5]C[5]HH)2(CC[6a]HH)	C(N[5,5]B[5,5]C[5]2)(C[6a]C[6a]2)(H)2	H(CN[5,5]C[6a]H)	N[5,5](B[5,5]O[5]2C)(C[5]C[5]HH)2(CC[6a]HH){2|C<3>,2|H<1>}	106.6312	2.144	6	106.6312	4.597	6	106.6312	4.597	6	106.3007	3.799	8	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:3:1:1:	4:	4:4:4:4:	N[5,5]-4:C[6a]-3:H-1:H-1:	C-4:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(H)2	H(CN[5,5]C[6a]H)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)	C(N[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(H)2	H(CN[5,5]C[6a]H)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH){1|C<3>,3|C<4>,4|H<1>}	105.3095	0.995	2	105.3095	0.990	2	105.3095	0.990	2	106.3007	3.799	8	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:3:1:1:	4:	5:4:4:4:	N[5,5]-4:C-3:H-1:H-1:	C-4:	Ga[4x5]-5:C[5]-4:C[5]-4:C-4:	C(N[5,5]Ga[4x5]C[5]2)(COO)(H)2	H(CN[5,5]CH)	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH)	C(N[5,5]Ga[4x5]C[5]2)(COO)(H)2	H(CN[5,5]CH)	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH){2|C<3>,4|C<4>,4|H<1>}	107.6080	0.066	2	107.6080	0.004	2	107.6080	0.004	2	107.6080	0.004	2	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:3:4:1:	4:	4:4:4:1:	N[5,5]-4:C[6a]-3:C-4:H-1:	C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C(N[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(CH3)(H)	H(CN[5,5]C[6a]C)	N[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]CH)(H)	C(N[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(CH3)(H)	H(CN[5,5]C[6a]C)	N[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]CH)(H){8|H<1>}	108.1920	0.000	1	108.1920	0.000	1	108.1920	0.000	1	108.1920	0.000	1	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:3:4:1:	4:	4:4:4:4:	N[5,5]-4:C[6a]-3:C-4:H-1:	C-4:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(CH3)(H)	H(CN[5,5]C[6a]C)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CH)(C[5]C[5]HH)(CC[6a]CH)	C(N[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(CH3)(H)	H(CN[5,5]C[6a]C)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CH)(C[5]C[5]HH)(CC[6a]CH){1|I<1>,2|O<2>,5|H<1>}	105.8610	0.000	1	105.8610	0.000	1	105.8610	0.000	1	105.8610	0.000	1	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:4:1:1:	4:	4:4:4:4:	N[5,5]-4:C-4:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(CCCH)(H)2	H(CN[5,5]CH)	N[5,5](B[5,5]O[5]2C)(C[5]C[5]HH)2(CCHH)	C(N[5,5]B[5,5]C[5]2)(CCCH)(H)2	H(CN[5,5]CH)	N[5,5](B[5,5]O[5]2C)(C[5]C[5]HH)2(CCHH){2|C<3>,2|H<1>}	108.1490	0.010	2	108.1490	0.000	2	108.4712	0.062	9	108.5368	0.071	11	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:4:1:1:	4:	4:4:4:4:	N[5,5]-4:C-4:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(CCHH)(H)2	H(CN[5,5]CH)	N[5,5](B[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]HH)(C[5]C[5]HH)(CCHH)	C(N[5,5]B[5,5]C[5]2)(CCHH)(H)2	H(CN[5,5]CH)	N[5,5](B[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]HH)(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,3|H<1>}	108.5315	0.008	2	108.4248	0.015	4	108.4712	0.062	9	108.5368	0.071	11	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:4:1:1:	4:	4:4:4:4:	N[5,5]-4:C-4:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(CCHH)(H)2	H(CN[5,5]CH)	N[5,5](B[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]HH)(C[5]C[5]HH)(CCHH)	C(N[5,5]B[5,5]C[5]2)(CCHH)(H)2	H(CN[5,5]CH)	N[5,5](B[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]HH)(C[5]C[5]HH)(CCHH){2|C<3>,2|C<4>,2|H<1>}	108.3180	0.020	2	108.4248	0.015	4	108.4712	0.062	9	108.5368	0.071	11	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:4:1:1:	4:	4:4:4:4:	N[5,5]-4:C-4:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(CCHH)(H)2	H(CN[5,5]CH)	N[5,5](B[5,5]C[5a]O[5]2)(C[5]C[5]HH)2(CCHH)	C(N[5,5]B[5,5]C[5]2)(CCHH)(H)2	H(CN[5,5]CH)	N[5,5](B[5,5]C[5a]O[5]2)(C[5]C[5]HH)2(CCHH){2|C<3>,4|H<1>}	108.7430	0.010	2	108.7430	0.000	2	108.4712	0.062	9	108.5368	0.071	11	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:4:1:1:	4:	4:4:4:4:	N[5,5]-4:C-4:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]B[5,5]C[5]2)(CCHH)(H)2	H(CN[5,5]CH)	N[5,5](B[5,5]C[6a]O[5]2)(C[5]C[5]HH)2(CCHH)	C(N[5,5]B[5,5]C[5]2)(CCHH)(H)2	H(CN[5,5]CH)	N[5,5](B[5,5]C[6a]O[5]2)(C[5]C[5]HH)2(CCHH){2|C<3>,2|O<1>}	108.7580	0.000	1	108.7580	0.000	1	108.4712	0.062	9	108.5368	0.071	11	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:4:1:1:	4:	4:4:4:4:	N[5,5]-4:C-4:H-1:H-1:	C-4:	In[5,5]-4:C[5]-4:C[5]-4:C-4:	C(N[5,5]In[5,5]C[5]2)(CHHO)(H)2	H(CN[5,5]CH)	N[5,5](In[5,5]N[5]2C)(C[5]C[5]HH)2(CCHH)	C(N[5,5]In[5,5]C[5]2)(CHHO)(H)2	H(CN[5,5]CH)	N[5,5](In[5,5]N[5]2C)(C[5]C[5]HH)2(CCHH){2|S<4>,4|H<1>}	108.8320	0.075	2	108.8320	0.006	2	108.8320	0.006	2	108.5368	0.071	11	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:4:1:1:	4:	5:4:4:4:	N[5,5]-4:C-4:H-1:H-1:	C-4:	Ga[3x5]-5:C[5]-4:C[5]-4:C-4:	C(N[5,5]Ga[3x5]C[5]2)(CHHN)(H)2	H(CN[5,5]CH)	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[5]HH)2(CCHH)	C(N[5,5]Ga[3x5]C[5]2)(CHHN)(H)2	H(CN[5,5]CH)	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[5]HH)2(CCHH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	109.1935	0.128	2	109.1935	0.016	2	109.3912	0.058	4	109.6539	0.080	10	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:4:1:1:	4:	5:4:4:4:	N[5,5]-4:C-4:H-1:H-1:	C-4:	Ga[3x5]-5:C[5]-4:C[5]-4:C-4:	C(N[5,5]Ga[3x5]C[5]2)(CHHN)(H)2	H(CN[5,5]CH)	N[5,5](Ga[3x5]N[5]2O[5]2)(C[5]C[5]HH)2(CCHH)	C(N[5,5]Ga[3x5]C[5]2)(CHHN)(H)2	H(CN[5,5]CH)	N[5,5](Ga[3x5]N[5]2O[5]2)(C[5]C[5]HH)2(CCHH){2|C<3>,8|H<1>}	109.5890	0.042	2	109.5890	0.002	2	109.3912	0.058	4	109.6539	0.080	10	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:4:1:1:	4:	5:4:4:4:	N[5,5]-4:C-4:H-1:H-1:	C-4:	Ga[4x5]-5:C[5]-4:C[5]-4:C-4:	C(N[5,5]Ga[4x5]C[5]2)(CHHN)(H)2	H(CN[5,5]CH)	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH)	C(N[5,5]Ga[4x5]C[5]2)(CHHN)(H)2	H(CN[5,5]CH)	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH){1|C<3>,1|O<1>,2|H<1>,5|C<4>}	109.8483	0.160	4	109.8483	0.026	4	109.8483	0.026	4	109.6539	0.080	10	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:4:1:1:	4:	5:4:4:4:	N[5,5]-4:C-4:H-1:H-1:	C-4:	Ga[5,5]-5:C[5]-4:C[5]-4:C-4:	C(N[5,5]Ga[5,5]C[5]2)(CHHN)(H)2	H(CN[5,5]CH)	N[5,5](Ga[5,5]O[5]2OO)(C[5]C[5]HH)2(CCHH)	C(N[5,5]Ga[5,5]C[5]2)(CHHN)(H)2	H(CN[5,5]CH)	N[5,5](Ga[5,5]O[5]2OO)(C[5]C[5]HH)2(CCHH){2|O<1>}	109.7905	0.049	2	109.7905	0.002	2	109.7905	0.002	2	109.6539	0.080	10	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:4:1:1:	4:	6:4:4:4:	N[5,5]-4:C-4:H-1:H-1:	C-4:	Ga[4x5]-6:C[5]-4:C[5]-4:C-4:	C(N[5,5]Ga[4x5]C[5]2)(CHHN)(H)2	H(CN[5,5]CH)	N[5,5](Ga[4x5]N[5,5]O[5]4)(C[5]C[5]HH)2(CCHH)	C(N[5,5]Ga[4x5]C[5]2)(CHHN)(H)2	H(CN[5,5]CH)	N[5,5](Ga[4x5]N[5,5]O[5]4)(C[5]C[5]HH)2(CCHH){2|C<3>,2|O<1>,3|C<4>}	109.0660	0.037	2	109.0660	0.001	2	109.0660	0.001	2	109.0660	0.001	2	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,5]	4:4:4:1:	4:	4:4:4:1:	N[5,5]-4:C-4:C-4:H-1:	C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C(N[5,5]C[5,5,6]2H)(CH3)2(H)	H(CN[5,5]CC)	N[5,5](C[5,5,6]C[5,6]2H)2(CCCH)(H)	C(N[5,5]C[5,5,6]2H)(CH3)2(H)	H(CN[5,5]CC)	N[5,5](C[5,5,6]C[5,6]2H)2(CCCH)(H){8|H<1>}	108.6780	0.000	1	108.6780	0.000	1	108.6780	0.000	1	108.6780	0.000	1	109.1909	0.710	203	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	3:4:3:4:	N[5,6]-4:H-1:H-1:H-1:	C-4:	C[5,6]-3:C[6]-4:C[5]-3:C-4:	C(N[5,6]C[5,6]C[5]C[6])(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[6,6a]C[5])(C[6]C[6]HH)(C[5]C[5]C)(CH3)	C(N[5,6]C[5,6]C[5]C[6])(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[6,6a]C[5])(C[6]C[6]HH)(C[5]C[5]C)(CH3){1|O<1>,2|C<3>,3|H<1>}	109.4682	0.045	6	109.4682	0.002	6	109.4642	0.001	9	109.4642	0.001	9	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	3:4:3:4:	N[5,6]-4:H-1:H-1:H-1:	C-4:	C[5,6]-3:C[6]-4:C[5]-3:C-4:	C(N[5,6]C[5,6]C[5]C[6])(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[6,6a]C[5])(C[6]C[6]HH)(C[5]C[5]H)(CH3)	C(N[5,6]C[5,6]C[5]C[6])(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[6,6a]C[5])(C[6]C[6]HH)(C[5]C[5]H)(CH3){1|O<1>,2|C<3>,3|H<1>}	109.4563	0.012	3	109.4563	0.000	3	109.4642	0.001	9	109.4642	0.001	9	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	4:2:4:4:	N[5,6]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:O[5,6]-2:C[6]-4:C-4:	C(N[5,6]C[5,6]O[5,6]C[6])(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5,6,6]C[6]H)(O[5,6]C[5,6,6])(C[6]C[6,6]HH)(CH3)	C(N[5,6]C[5,6]O[5,6]C[6])(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5,6,6]C[6]H)(O[5,6]C[5,6,6])(C[6]C[6,6]HH)(CH3){2|C<3>,3|C<4>,4|H<1>}	109.4723	0.054	3	109.4723	0.003	3	109.4723	0.003	3	109.4723	0.003	3	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	4:4:4:1:	N[5,6]-4:H-1:H-1:H-1:	C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C(N[5,6]C[5,5,6]C[5,6]H)(H)3	H(CN[5,6]HH)	N[5,6](C[5,5,6]C[5,5,6]C[5,6,6]H)(C[5,6]C[5,5,6,6]HH)(CH3)(H)	C(N[5,6]C[5,5,6]C[5,6]H)(H)3	H(CN[5,6]HH)	N[5,6](C[5,5,6]C[5,5,6]C[5,6,6]H)(C[5,6]C[5,5,6,6]HH)(CH3)(H){1|C<3>,2|H<1>,3|C<4>}	109.5023	0.015	3	109.5023	0.000	3	109.5023	0.000	3	109.4079	0.287	42	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	4:4:4:1:	N[5,6]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C(N[5,6]C[5,6]2H)(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)2(CH3)(H)	C(N[5,6]C[5,6]2H)(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)2(CH3)(H){1|C<3>,1|C<4>,1|I<1>,6|H<1>}	109.0853	0.348	3	109.4006	0.308	39	109.4006	0.308	39	109.4079	0.287	42	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	4:4:4:1:	N[5,6]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C(N[5,6]C[5,6]2H)(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)2(CH3)(H)	C(N[5,6]C[5,6]2H)(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)2(CH3)(H){1|C<3>,1|C<4>,7|H<1>}	109.4537	0.089	19	109.4006	0.308	39	109.4006	0.308	39	109.4079	0.287	42	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	4:4:4:1:	N[5,6]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C(N[5,6]C[5,6]2H)(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)2(CH3)(H)	C(N[5,6]C[5,6]2H)(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)2(CH3)(H){1|C<4>,1|O<2>,7|H<1>}	109.4709	0.040	8	109.4006	0.308	39	109.4006	0.308	39	109.4079	0.287	42	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	4:4:4:1:	N[5,6]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C(N[5,6]C[5,6]2H)(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)2(CH3)(H)	C(N[5,6]C[5,6]2H)(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)2(CH3)(H){1|C<4>,8|H<1>}	109.2833	1.473	6	109.4006	0.308	39	109.4006	0.308	39	109.4079	0.287	42	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	4:4:4:1:	N[5,6]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C(N[5,6]C[5,6]2H)(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)2(CH3)(H)	C(N[5,6]C[5,6]2H)(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)2(CH3)(H){2|C<3>,6|H<1>}	109.4267	0.030	3	109.4006	0.308	39	109.4006	0.308	39	109.4079	0.287	42	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	4:4:4:4:	N[5,6]-4:H-1:H-1:H-1:	C-4:	B[5,5,6]-4:B[6]-4:C[5]-4:C-4:	C(N[5,6]B[5,5,6]B[6]C[5])(H)3	H(CN[5,6]HH)	N[5,6](B[5,5,6]N[5,5]O[5]O[6])(B[6]N[5,6]HH)(C[5]C[5]CH)(CH3)	C(N[5,6]B[5,5,6]B[6]C[5])(H)3	H(CN[5,6]HH)	N[5,6](B[5,5,6]N[5,5]O[5]O[6])(B[6]N[5,6]HH)(C[5]C[5]CH)(CH3){1|B<4>,1|C<3>,2|H<1>,3|C<4>}	109.4780	0.016	3	109.4780	0.000	3	109.4780	0.000	3	108.9847	2.896	26	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	4:4:4:4:	N[5,6]-4:H-1:H-1:H-1:	C-4:	C[5,5,6]-4:C[6,6]-4:C[5]-4:C-4:	C(N[5,6]C[5,5,6]C[6,6]C[5])(H)3	H(CN[5,6]HH)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3)	C(N[5,6]C[5,5,6]C[6,6]C[5])(H)3	H(CN[5,6]HH)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3){1|C<3>,3|H<1>,7|C<4>}	109.4503	0.015	3	109.4503	0.000	3	109.4503	0.000	3	108.9847	2.896	26	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	4:4:4:4:	N[5,6]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:C[5,6]-4:B-4:C-4:	C(N[5,6]C[5,6]2B)(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)2(BH3)(CH3)	C(N[5,6]C[5,6]2B)(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)2(BH3)(CH3){1|C<4>,8|H<1>}	109.5540	0.079	3	109.5540	0.006	3	109.5540	0.006	3	108.9847	2.896	26	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	4:4:4:4:	N[5,6]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C(N[5,6]C[5,6]2C)(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[3,5]C[6]H)2(CCHH)(CH3)	C(N[5,6]C[5,6]2C)(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[3,5]C[6]H)2(CCHH)(CH3){1|C<4>,1|O<2>,6|H<1>}	109.4788	0.032	8	109.4788	0.001	8	108.5471	5.121	14	108.9847	2.896	26	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	4:4:4:4:	N[5,6]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C(N[5,6]C[5,6]2C)(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)2(CH3)2	C(N[5,6]C[5,6]2C)(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)2(CH3)2{1|C<4>,8|H<1>}	107.3050	3.174	6	107.3050	10.073	6	108.5471	5.121	14	108.9847	2.896	26	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	4:4:4:4:	N[5,6]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C(N[5,6]C[5,6]C[5]C[6])(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C(N[5,6]C[5,6]C[5]C[6])(H)3	H(CN[5,6]HH)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){1|O<2>,2|C<4>,6|H<1>}	109.4983	0.024	3	109.4983	0.001	3	109.4983	0.001	3	108.9847	2.896	26	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	5:4:2:4:	N[5,6]-4:H-1:H-1:H-1:	C-4:	In[5,5,6,6]-5:C[6]-4:O[5]-2:C-4:	C(N[5,6]In[5,5,6,6]C[6]O[5])(H)3	H(CN[5,6]HH)	N[5,6](In[5,5,6,6]N[5,6]O[5,6]2C)(C[6]C[6]HH)(O[5]Ga[5])(CH3)	C(N[5,6]In[5,5,6,6]C[6]O[5])(H)3	H(CN[5,6]HH)	N[5,6](In[5,5,6,6]N[5,6]O[5,6]2C)(C[6]C[6]HH)(O[5]Ga[5])(CH3){1|Ga<4>,1|O<2>,2|H<1>,2|N<3>,4|C<4>}	109.4585	0.037	4	109.4585	0.001	4	109.4585	0.001	4	109.4585	0.001	4	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	5:4:4:4:	N[5,6]-4:H-1:H-1:H-1:	C-4:	In[5,6,6]-5:C[6]-4:C[5]-4:C-4:	C(N[5,6]In[5,6,6]C[5]C[6])(H)3	H(CN[5,6]HH)	N[5,6](In[5,6,6]N[5,6]O[6]2Cl)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3)	C(N[5,6]In[5,6,6]C[5]C[6])(H)3	H(CN[5,6]HH)	N[5,6](In[5,6,6]N[5,6]O[6]2Cl)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3){2|C<4>,2|H<1>,3|C<3>}	109.4855	0.029	2	109.4855	0.001	2	109.4855	0.001	2	109.4858	0.001	5	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	5:4:4:4:	N[5,6]-4:H-1:H-1:H-1:	C-4:	In[5,6]-5:C[6]-4:C[5]-4:C-4:	C(N[5,6]In[5,6]C[5]C[6])(H)3	H(CN[5,6]HH)	N[5,6](In[5,6]N[5]O[6]Cl2)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3)	C(N[5,6]In[5,6]C[5]C[6])(H)3	H(CN[5,6]HH)	N[5,6](In[5,6]N[5]O[6]Cl2)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3){2|C<3>,2|C<4>,2|H<1>}	109.4860	0.032	3	109.4860	0.001	3	109.4860	0.001	3	109.4858	0.001	5	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:1:1:1:	4:	7:4:4:4:	N[5,6]-4:H-1:H-1:H-1:	C-4:	Nb[3,5,6]-7:C[6]-4:C[5]-4:C-4:	C(N[5,6]Nb[3,5,6]C[5]C[6])(H)3	H(CN[5,6]HH)	N[5,6](Nb[3,5,6]C[3]2N[5]O[6]Cl2)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3)	C(N[5,6]Nb[3,5,6]C[5]C[6])(H)3	H(CN[5,6]HH)	N[5,6](Nb[3,5,6]C[3]2N[5]O[6]Cl2)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CH3){2|C<3>,2|H<1>,4|C<4>}	109.5150	0.028	3	109.5150	0.001	3	109.5150	0.001	3	109.5150	0.001	3	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:3:1:1:	4:	4:4:4:4:	N[5,6]-4:C[6a]-3:H-1:H-1:	C-4:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C(N[5,6]C[5,6,6]C[5]C[6])(C[6a]C[6a]N[6a])(H)2	H(CN[5,6]C[6a]H)	N[5,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CC[6a]HH)	C(N[5,6]C[5,6,6]C[5]C[6])(C[6a]C[6a]N[6a])(H)2	H(CN[5,6]C[6a]H)	N[5,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CC[6a]HH){1|C<4>,1|N<3>,1|N<4>,5|H<1>}	109.1587	0.166	3	108.9968	0.063	5	108.9968	0.063	5	108.9968	0.063	5	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:3:1:1:	4:	4:4:4:4:	N[5,6]-4:C[6a]-3:H-1:H-1:	C-4:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C(N[5,6]C[5,6,6]C[5]C[6])(C[6a]C[6a]N[6a])(H)2	H(CN[5,6]C[6a]H)	N[5,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CC[6a]HH)	C(N[5,6]C[5,6,6]C[5]C[6])(C[6a]C[6a]N[6a])(H)2	H(CN[5,6]C[6a]H)	N[5,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CC[6a]HH){1|C<4>,2|N<3>,5|H<1>}	108.7540	0.010	2	108.9968	0.063	5	108.9968	0.063	5	108.9968	0.063	5	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:4:1:1:	4:	4:4:4:4:	N[5,6]-4:C-4:H-1:H-1:	C-4:	C[5,6]-4:C[5,6]-4:C-4:C-4:	C(N[5,6]C[5,6]2C)(CH3)(H)2	H(CN[5,6]CH)	N[5,6](C[5,6]C[3,5]C[6]H)2(CCHH)(CH3)	C(N[5,6]C[5,6]2C)(CH3)(H)2	H(CN[5,6]CH)	N[5,6](C[5,6]C[3,5]C[6]H)2(CCHH)(CH3){1|C<4>,1|O<2>,6|H<1>}	108.9326	0.061	5	108.9326	0.004	5	108.9326	0.004	5	108.9326	0.004	5	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5,6]	4:4:1:1:	4:	5:4:4:4:	N[5,6]-4:C-4:H-1:H-1:	C-4:	Ga[5,6]-5:C[6]-4:C[5]-4:C-4:	C(N[5,6]Ga[5,6]C[5]C[6])(CHHN)(H)2	H(CN[5,6]CH)	N[5,6](Ga[5,6]O[5]O[6]OO)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CCHH)	C(N[5,6]Ga[5,6]C[5]C[6])(CHHN)(H)2	H(CN[5,6]CH)	N[5,6](Ga[5,6]O[5]O[6]OO)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CCHH){1|O<1>,2|C<3>}	109.9595	0.028	2	109.9595	0.001	2	109.9595	0.001	2	109.9595	0.001	2	109.2856	0.876	104	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	3:4:1:1:	4:	4:4:4:1:	C[5a]-3:N[5]-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5a]N[5a]2)(N[5]C[5]2H)(H)2	H(CC[5a]N[5]H)	N[5](C[5]C[5]HH)2(CC[5a]HH)(H)	C(C[5a]N[5a]2)(N[5]C[5]2H)(H)2	H(CC[5a]N[5]H)	N[5](C[5]C[5]HH)2(CC[5a]HH)(H){4|H<1>}	109.0490	0.076	2	109.0490	0.006	2	109.0490	0.006	2	109.0963	0.089	19	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	3:4:1:1:	4:	4:4:4:1:	C[6a]-3:N[5]-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2H)(H)2	H(CC[6a]N[5]H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2H)(H)2	H(CC[6a]N[5]H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H){4|H<1>}	109.2380	0.000	1	109.2380	0.000	1	109.1019	0.099	17	109.0963	0.089	19	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	3:4:1:1:	4:	4:4:4:1:	C[6a]-3:N[5]-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(N[5]C[5]2H)(H)2	H(CC[6a]N[5]H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2H)(H)2	H(CC[6a]N[5]H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H){4|H<1>}	109.0110	0.362	10	109.0110	0.131	10	109.1019	0.099	17	109.0963	0.089	19	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	3:4:1:1:	4:	4:4:4:1:	C[6a]-3:N[5]-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(N[5]C[5]2H)(H)2	H(CC[6a]N[5]H)	N[5](C[5]C[5]HH)2(CC[6a]HH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2H)(H)2	H(CC[6a]N[5]H)	N[5](C[5]C[5]HH)2(CC[6a]HH)(H){4|H<1>}	109.2307	0.203	6	109.2307	0.041	6	109.1019	0.099	17	109.0963	0.089	19	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	3:4:1:1:	4:	4:4:4:4:	C[6a]-3:N[5]-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:B-4:	C(C[6a]C[6a]2)(N[5]C[5]2B)(H)2	H(CC[6a]N[5]H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(BH3)	C(C[6a]C[6a]2)(N[5]C[5]2B)(H)2	H(CC[6a]N[5]H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(BH3){4|H<1>}	108.2510	0.000	1	108.2510	0.000	1	108.2510	0.000	1	108.2313	0.103	9	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	3:4:1:1:	4:	4:4:4:4:	C[6a]-3:N[5]-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2C)(H)2	H(CC[6a]N[5]H)	N[5](C[5]C[5]HH)2(CC[5,6]HH)(CC[6a]HH)	C(C[6a]C[6a]2)(N[5]C[5]2C)(H)2	H(CC[6a]N[5]H)	N[5](C[5]C[5]HH)2(CC[5,6]HH)(CC[6a]HH){4|H<1>}	107.9675	0.277	4	107.9675	0.077	4	108.2289	0.118	8	108.2313	0.103	9	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	3:4:1:1:	4:	4:4:4:4:	C[6a]-3:N[5]-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(C[6a]C[6a]2)(N[5]C[5]2C)(H)2	H(CC[6a]N[5]H)	N[5](C[5]C[5]HH)2(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(N[5]C[5]2C)(H)2	H(CC[6a]N[5]H)	N[5](C[5]C[5]HH)2(CC[6a]HH)(CCHH){4|H<1>}	108.4903	0.123	4	108.4903	0.015	4	108.2289	0.118	8	108.2313	0.103	9	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	3:4:4:1:	4:	4:4:4:1:	C[6a]-3:N[5]-4:B-4:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(N[5]C[5]2H)(BF3)(H)	H(CC[6a]N[5]B)	N[5](C[5]C[5]HH)2(CC[6a]BH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2H)(BF3)(H)	H(CC[6a]N[5]B)	N[5](C[5]C[5]HH)2(CC[6a]BH)(H){4|H<1>}	108.0045	0.189	2	108.0045	0.036	2	108.0045	0.036	2	107.4913	0.808	3	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	3:4:4:1:	4:	4:4:4:1:	C[6a]-3:N[5]-4:C-4:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(N[5]C[5]2H)(CH3)(H)	H(CC[6a]N[5]C)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2H)(CH3)(H)	H(CC[6a]N[5]C)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CH)(H){2|C<3>,2|H<1>}	106.4650	0.000	1	106.4650	0.000	1	106.4650	0.000	1	107.4913	0.808	3	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	2:2:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-2:C[5]-2:C-4:C-4:	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5])2(CH3)2	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5])2(CH3)2	109.4184	0.151	5	109.4184	0.023	5	109.4184	0.023	5	109.4184	0.023	5	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	3:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:B[5]-4:C-4:C-4:	C(N[5]C[5,6a]B[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]FF)(CH3)2	C(N[5]C[5,6a]B[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]FF)(CH3)2{1|H<1>,3|C<3>}	108.4690	0.986	6	108.4690	0.972	6	108.9069	1.461	29	109.1899	0.840	58	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	3:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:B[5]-4:C-4:C-4:	C(N[5]C[5,6a]B[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a]C[6a])(B[5]C[6a]C[5]C)(CH3)2	C(N[5]C[5,6a]B[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a]C[6a])(B[5]C[6a]C[5]C)(CH3)2{3|H<1>,4|C<3>}	109.4854	0.022	5	109.4854	0.000	5	108.9069	1.461	29	109.1899	0.840	58	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	3:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:B[5]-4:C-4:C-4:	C(N[5]C[5,6a]B[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a]C[6a])(B[5]C[6a]C[5]Cl)(CH3)2	C(N[5]C[5,6a]B[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a]C[6a])(B[5]C[6a]C[5]Cl)(CH3)2{3|H<1>,4|C<3>}	109.4458	0.024	6	109.4458	0.001	6	108.9069	1.461	29	109.1899	0.840	58	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	3:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:B[5]-4:C-4:C-4:	C(N[5]C[5,6a]B[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a]C[6a])(B[5]P[5]BrH)(CH3)2	C(N[5]C[5,6a]B[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a]C[6a])(B[5]P[5]BrH)(CH3)2{1|H<1>,4|C<3>}	109.4993	0.449	6	109.4993	0.201	6	108.9069	1.461	29	109.1899	0.840	58	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	3:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:B[5]-4:C-4:C-4:	C(N[5]C[5,6a]B[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a]C[6a])(B[5]P[5]HH)(CH3)2	C(N[5]C[5,6a]B[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a]C[6a])(B[5]P[5]HH)(CH3)2{1|H<1>,4|C<3>}	107.7313	2.003	6	107.7313	4.012	6	108.9069	1.461	29	109.1899	0.840	58	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	3:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:C[5]-4:C-4:C-4:	C(N[5]C[5,6a]C[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[5]H)(CH3)2	C(N[5]C[5,6a]C[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[5]H)(CH3)2{1|H<1>,5|C<3>}	109.4712	0.030	6	109.4712	0.001	6	109.4713	0.001	23	109.1899	0.840	58	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	3:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:C[5]-4:C-4:C-4:	C(N[5]C[5,6a]C[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[6]H)(CH3)2	C(N[5]C[5,6a]C[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[6]H)(CH3)2{1|H<1>,5|C<3>}	109.4739	0.018	7	109.4739	0.000	7	109.4713	0.001	23	109.1899	0.840	58	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	3:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:C[5]-4:C-4:C-4:	C(N[5]C[5,6a]C[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HO)(CH3)2	C(N[5]C[5,6a]C[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HO)(CH3)2{1|H<1>,3|C<3>}	109.4798	0.015	5	109.4798	0.000	5	109.4713	0.001	23	109.1899	0.840	58	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	3:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:C[5]-4:C-4:C-4:	C(N[5]C[5,6a]C[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5,5]FF)(CH3)2	C(N[5]C[5,6a]C[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5,5]FF)(CH3)2{1|H<1>,2|C<3>,2|O<2>}	109.4592	0.026	5	109.4592	0.001	5	109.4713	0.001	23	109.1899	0.840	58	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	3:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:Ga[5]-4:C-4:C-4:	C(N[5]C[5,6a]Ga[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a,6a]C[6a])(Ga[5]C[5,6a]Cl2)(CH3)2	C(N[5]C[5,6a]Ga[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6a]C[5,6a,6a]C[6a])(Ga[5]C[5,6a]Cl2)(CH3)2{1|H<1>,3|C<3>}	109.4793	0.680	6	109.4793	0.463	6	109.4793	0.463	6	109.1899	0.840	58	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:2:4:1:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:O[5]-2:C-4:H-1:	C(N[5]C[5,6]O[5]H)(H)3	H(CN[5]HH)	N[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)(H)	C(N[5]C[5,6]O[5]H)(H)3	H(CN[5]HH)	N[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)(H){2|C<4>,5|H<1>}	109.4547	0.022	3	109.4547	0.000	3	109.4547	0.000	3	109.4575	0.001	8	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:2:4:1:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:O[5]-2:C-4:H-1:	C(N[5]C[5]O[5]H)(H)3	H(CN[5]HH)	N[5](C[5]C[5]CC)(O[5]C[5])(CH3)(H)	C(N[5]C[5]O[5]H)(H)3	H(CN[5]HH)	N[5](C[5]C[5]CC)(O[5]C[5])(CH3)(H){4|H<1>}	109.4587	0.039	3	109.4587	0.002	3	109.4592	0.001	5	109.4575	0.001	8	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:2:4:1:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:O[5]-2:C-4:H-1:	C(N[5]C[5]O[5]H)(H)3	H(CN[5]HH)	N[5](C[5]C[6a]C[5]H)(O[5]C[5])(CH3)(H)	C(N[5]C[5]O[5]H)(H)3	H(CN[5]HH)	N[5](C[5]C[6a]C[5]H)(O[5]C[5])(CH3)(H){2|C<3>,2|H<1>,2|S<4>}	109.4600	0.016	2	109.4600	0.000	2	109.4592	0.001	5	109.4575	0.001	8	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:2:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:O[5]-2:C-4:C-4:	C(N[5]C[5,6]O[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)2	C(N[5]C[5,6]O[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)2{2|C<4>,5|H<1>}	109.4758	0.046	5	109.4758	0.002	5	109.4758	0.002	5	109.2669	1.806	17	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:2:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:N[5]-2:C-4:C-4:	C(N[5]C[5]N[5]C)(H)3	H(CN[5]HH)	N[5](C[5]C[5]CO)(N[5]C[5])(CH3)2	C(N[5]C[5]N[5]C)(H)3	H(CN[5]HH)	N[5](C[5]C[5]CO)(N[5]C[5])(CH3)2{1|H<1>,2|C<3>}	109.4652	0.029	6	109.4652	0.001	6	109.4652	0.001	6	109.2669	1.806	17	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:2:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Ga[5]-4:O[5]-2:C-4:C-4:	C(N[5]Ga[5]O[5]C)(H)3	H(CN[5]HH)	N[5](Ga[5]O[5]CC)(O[5]Ga[5])(CH3)2	C(N[5]Ga[5]O[5]C)(H)3	H(CN[5]HH)	N[5](Ga[5]O[5]CC)(O[5]Ga[5])(CH3)2{1|N<3>,2|C<4>}	108.8947	2.349	6	108.8947	5.518	6	108.8947	5.518	6	109.2669	1.806	17	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:1:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5,5]C[5]H)(H)3	H(CN[5]HH)	N[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]HH)(CH3)(H)	C(N[5]C[5,5]C[5]H)(H)3	H(CN[5]HH)	N[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	109.4777	0.020	3	109.4777	0.000	3	109.4626	0.001	5	109.3103	0.376	69	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:1:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5,5]C[5]H)(H)3	H(CN[5]HH)	N[5](C[5,5]C[5,6a]C[3,5]C[5])(C[5]C[3,5]HH)(CH3)(H)	C(N[5]C[5,5]C[5]H)(H)3	H(CN[5]HH)	N[5](C[5,5]C[5,6a]C[3,5]C[5])(C[5]C[3,5]HH)(CH3)(H){1|C<4>,1|N<3>,1|O<1>,4|C<3>}	109.4400	0.031	2	109.4400	0.001	2	109.4626	0.001	5	109.3103	0.376	69	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:1:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C(N[5]C[5,6]C[5]H)(H)3	H(CN[5]HH)	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(CH3)(H)	C(N[5]C[5,6]C[5]H)(H)3	H(CN[5]HH)	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(CH3)(H){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	107.0037	1.346	3	107.0037	1.812	3	108.5684	1.527	12	109.3103	0.376	69	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:1:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C(N[5]C[5,6]C[5]H)(H)3	H(CN[5]HH)	N[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3)(H)	C(N[5]C[5,6]C[5]H)(H)3	H(CN[5]HH)	N[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3)(H){1|C<2>,1|C<3>,1|C<4>,3|H<1>}	109.4980	0.038	3	108.9048	0.553	6	108.5684	1.527	12	109.3103	0.376	69	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:1:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C(N[5]C[5,6]C[5]H)(H)3	H(CN[5]HH)	N[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3)(H)	C(N[5]C[5,6]C[5]H)(H)3	H(CN[5]HH)	N[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CH3)(H){1|C<3>,2|C<4>,4|H<1>}	108.3117	0.570	3	108.9048	0.553	6	108.5684	1.527	12	109.3103	0.376	69	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:1:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C(N[5]C[5,6]C[5]H)(H)3	H(CN[5]HH)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C(N[5]C[5,6]C[5]H)(H)3	H(CN[5]HH)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){1|Cl<1>,1|C<3>,2|C<4>,3|H<1>}	109.4603	0.024	3	109.4603	0.001	3	108.5684	1.527	12	109.3103	0.376	69	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:1:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(H)3	H(CN[5]HH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C(N[5]C[5]2H)(H)3	H(CN[5]HH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){1|O<2>,3|H<1>}	109.4823	0.017	3	109.4747	0.014	23	109.4669	0.015	52	109.3103	0.376	69	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:1:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(H)3	H(CN[5]HH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C(N[5]C[5]2H)(H)3	H(CN[5]HH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){4|H<1>}	109.4736	0.128	20	109.4747	0.014	23	109.4669	0.015	52	109.3103	0.376	69	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:1:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(H)3	H(CN[5]HH)	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CH3)(H)	C(N[5]C[5]2H)(H)3	H(CN[5]HH)	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CH3)(H){2|C<3>,4|H<1>}	109.4813	0.012	3	109.4813	0.000	3	109.4669	0.015	52	109.3103	0.376	69	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:1:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(H)3	H(CN[5]HH)	N[5](C[5]C[5]HH)2(CH3)(H)	C(N[5]C[5]2H)(H)3	H(CN[5]HH)	N[5](C[5]C[5]HH)2(CH3)(H){4|H<1>}	109.4551	0.147	21	109.4551	0.021	21	109.4669	0.015	52	109.3103	0.376	69	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:1:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(H)3	H(CN[5]HH)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CH3)(H)	C(N[5]C[5]2H)(H)3	H(CN[5]HH)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CH3)(H){2|C<3>,4|H<1>}	109.4718	0.043	5	109.4718	0.002	5	109.4669	0.015	52	109.3103	0.376	69	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:2:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,5]-4:C[5]-4:C-4:O-2:	C(N[5]C[5,5]C[5]O)(H)3	H(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CH3)(OH)	C(N[5]C[5,5]C[5]O)(H)3	H(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CH3)(OH){2|C<3>,2|C<4>,2|H<1>}	109.4792	0.151	5	109.4792	0.023	5	109.4792	0.023	5	109.4792	0.023	5	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C-4:C-4:	C(N[5]B[5,5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,5]C[5,6a]3)(C[5]C[5,6a]HH)(CH3)2	C(N[5]B[5,5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,5]C[5,6a]3)(C[5]C[5,6a]HH)(CH3)2{6|C<3>}	108.7438	1.863	6	108.7438	3.471	6	109.2839	0.857	24	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C-4:C-4:	C(N[5]B[5,5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,5]C[5,6a]O[5]2)(C[5]C[5,6a]HH)(CH3)2	C(N[5]B[5,5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,5]C[5,6a]O[5]2)(C[5]C[5,6a]HH)(CH3)2{2|C<3>,2|C<4>}	109.4615	0.021	6	109.4615	0.000	6	109.2839	0.857	24	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C-4:C-4:	C(N[5]B[5,5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,5]C[5,6a]O[5]2)(C[5]C[5]HH)(CH3)2	C(N[5]B[5,5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,5]C[5,6a]O[5]2)(C[5]C[5]HH)(CH3)2{1|Si<4>,2|C<3>,2|H<1>}	109.4499	0.038	7	109.4499	0.001	7	109.2839	0.857	24	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	B[5,5]-4:C[5]-4:C-4:C-4:	C(N[5]B[5,5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,5]O[5]3)(C[5]C[5]HH)(CH3)2	C(N[5]B[5,5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,5]O[5]3)(C[5]C[5]HH)(CH3)2{1|H<1>,3|C<4>}	109.4864	0.048	5	109.4864	0.002	5	109.2839	0.857	24	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	B[5,6,6]-4:C[5]-4:C-4:C-4:	C(N[5]B[5,6,6]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,6,6]C[6,6]2C[5])(C[5]C[5]HH)(CH3)2	C(N[5]B[5,6,6]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,6,6]C[6,6]2C[5])(C[5]C[5]HH)(CH3)2{4|C<4>,6|H<1>}	109.2333	0.697	6	109.2333	0.485	6	109.2333	0.485	6	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	B[5,6]-4:C[5]-4:C-4:C-4:	C(N[5]B[5,6]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,6]C[5,6a]O[6]2)(C[5]C[5,6a]HH)(CC[5]HH)(CH3)	C(N[5]B[5,6]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,6]C[5,6a]O[6]2)(C[5]C[5,6a]HH)(CC[5]HH)(CH3){2|B<4>,2|C<3>}	109.4644	0.054	8	109.4644	0.003	8	109.4514	0.002	21	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	B[5,6]-4:C[5]-4:C-4:C-4:	C(N[5]B[5,6]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,6]C[5,6a]O[6]2)(C[5]C[5,6a]HH)(CH3)2	C(N[5]B[5,6]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,6]C[5,6a]O[6]2)(C[5]C[5,6a]HH)(CH3)2{1|B<3>,1|B<4>,2|C<3>}	109.4368	0.053	9	109.4434	0.002	13	109.4514	0.002	21	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	B[5,6]-4:C[5]-4:C-4:C-4:	C(N[5]B[5,6]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,6]C[5,6a]O[6]2)(C[5]C[5,6a]HH)(CH3)2	C(N[5]B[5,6]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,6]C[5,6a]O[6]2)(C[5]C[5,6a]HH)(CH3)2{2|C<3>,2|C<4>}	109.4582	0.020	4	109.4434	0.002	13	109.4514	0.002	21	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	B[5,6a]-4:C[5]-4:C-4:C-4:	C(N[5]B[5,6a]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,6a]C[5,6a]O[6a]2)(C[5]C[5,6a]HH)(CH3)2	C(N[5]B[5,6a]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,6a]C[5,6a]O[6a]2)(C[5]C[5,6a]HH)(CH3)2{2|B<3>,2|C<3>}	109.4665	0.023	13	109.4665	0.001	13	109.4673	0.000	16	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	B[5,6a]-4:C[5]-4:C-4:C-4:	C(N[5]B[5,6a]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,6a]C[6a,6a]N[5,6a]O)(C[5]C[5]CH)(CH3)2	C(N[5]B[5,6a]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5,6a]C[6a,6a]N[5,6a]O)(C[5]C[5]CH)(CH3)2{1|N<2>,1|O<1>,2|C<3>}	109.4707	0.008	3	109.4707	0.000	3	109.4673	0.000	16	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	B[5]-4:C[5]-4:C-4:C-4:	C(N[5]B[5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5]C[5,6a]C[6]2)(C[5]C[5,6a]CH)(CH3)2	C(N[5]B[5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5]C[5,6a]C[6]2)(C[5]C[5,6a]CH)(CH3)2{2|C<3>,2|H<1>,4|C<4>}	109.4652	0.024	4	109.4652	0.001	4	109.4714	0.004	38	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	B[5]-4:C[5]-4:C-4:C-4:	C(N[5]B[5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5]C[5,6a]C[6a]2)(C[5]C[5,6a]CH)(CH3)2	C(N[5]B[5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5]C[5,6a]C[6a]2)(C[5]C[5,6a]CH)(CH3)2{6|C<3>}	109.4712	0.037	8	109.4712	0.001	8	109.4714	0.004	38	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	B[5]-4:C[5]-4:C-4:C-4:	C(N[5]B[5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(CH3)2	C(N[5]B[5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(CH3)2{4|C<3>}	109.4768	0.042	5	109.4768	0.002	5	109.4714	0.004	38	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	B[5]-4:C[5]-4:C-4:C-4:	C(N[5]B[5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5]C[5,6a]Cl2)(C[5]C[5,6a]CH)(CH3)2	C(N[5]B[5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5]C[5,6a]Cl2)(C[5]C[5,6a]CH)(CH3)2{2|C<3>}	109.4662	0.040	13	109.4662	0.002	13	109.4714	0.004	38	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	B[5]-4:C[5]-4:C-4:C-4:	C(N[5]B[5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5]C[5,6a]Cl2)(C[5]C[5,6a]HH)(CH3)2	C(N[5]B[5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5]C[5,6a]Cl2)(C[5]C[5,6a]HH)(CH3)2{2|C<3>}	109.4818	0.149	6	109.4818	0.022	6	109.4714	0.004	38	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	B[5]-4:C[5]-4:C-4:C-4:	C(N[5]B[5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5]C[5]HH)(C[5]C[5]HH)(CC[6a]HH)(CH3)	C(N[5]B[5]C[5]C)(H)3	H(CN[5]HH)	N[5](B[5]C[5]HH)(C[5]C[5]HH)(CC[6a]HH)(CH3){1|C<4>,1|H<1>}	109.4730	0.020	2	109.4730	0.000	2	109.4714	0.004	38	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5,6]-4:C[5]-4:C-4:C-4:	C(N[5]C[5,6]C[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(CH3)	C(N[5]C[5,6]C[5]C)(H)3	H(CN[5]HH)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(CH3){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	109.4613	0.021	6	109.4613	0.000	6	109.4613	0.000	6	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:B-4:C-4:	C(N[5]C[5]2B)(H)3	H(CN[5]HH)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(BH3)(CH3)	C(N[5]C[5]2B)(H)3	H(CN[5]HH)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(BH3)(CH3){2|C<3>}	109.4580	0.018	2	109.4580	0.000	2	109.4520	0.001	11	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:B-4:C-4:	C(N[5]C[5]2B)(H)3	H(CN[5]HH)	N[5](C[5]C[5,6a]SiH)(C[5]C[5,6a]HH)(BH3)(CH3)	C(N[5]C[5]2B)(H)3	H(CN[5]HH)	N[5](C[5]C[5,6a]SiH)(C[5]C[5,6a]HH)(BH3)(CH3){2|C<3>}	109.4430	0.023	5	109.4430	0.001	5	109.4520	0.001	11	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:B-4:C-4:	C(N[5]C[5]2B)(H)3	H(CN[5]HH)	N[5](C[5]C[5]HH)2(BCHH)(CH3)	C(N[5]C[5]2B)(H)3	H(CN[5]HH)	N[5](C[5]C[5]HH)2(BCHH)(CH3){4|H<1>}	109.4603	0.041	4	109.4603	0.002	4	109.4520	0.001	11	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5,5,6,6]HH)2(CCHH)(CH3)	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5,5,6,6]HH)2(CCHH)(CH3){4|C<3>}	109.4822	0.044	4	109.4822	0.002	4	109.1457	0.783	250	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5,5]CH)2(CH3)2	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5,5]CH)2(CH3)2{1|Fe<10>,2|C<4>}	109.4560	0.054	4	109.4560	0.003	4	109.1457	0.783	250	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(CH3)2	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(CH3)2{1|H<1>,1|S<2>,2|C<3>}	109.4404	0.036	5	109.4404	0.001	5	109.1457	0.783	250	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CH3)2	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CH3)2{2|C<4>,2|H<1>}	109.4633	1.248	6	109.4633	1.556	6	109.1457	0.783	250	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)2	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)2{2|C<3>}	109.4754	0.028	5	109.4754	0.001	5	109.1457	0.783	250	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)2{1|O<2>,3|H<1>}	109.4822	0.019	4	109.4822	0.000	4	109.1457	0.783	250	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSiHH)(CH3)	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSiHH)(CH3){4|H<1>}	109.4895	0.048	6	109.4895	0.002	6	109.1457	0.783	250	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2{2|C<4>,2|H<1>}	108.3479	1.182	21	108.3479	1.397	21	109.1457	0.783	250	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5]HH)2(CCHH)(CH3)	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5]HH)2(CCHH)(CH3){4|H<1>}	109.3306	0.691	129	109.3306	0.477	129	109.1457	0.783	250	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5]HH)2(CH3)2	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5]HH)2(CH3)2{1|F<1>,3|H<1>}	109.4495	0.065	15	108.8710	1.103	66	109.1457	0.783	250	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5]HH)2(CH3)2	C(N[5]C[5]2C)(H)3	H(CN[5]HH)	N[5](C[5]C[5]HH)2(CH3)2{4|H<1>}	108.7009	1.141	51	108.8710	1.103	66	109.1457	0.783	250	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Ga[5,5]-4:C[5]-4:C-4:C-4:	C(N[5]Ga[5,5]C[5]C)(H)3	H(CN[5]HH)	N[5](Ga[5,5]C[5,5a]2C[5,6a])(C[5]C[5,6a]HH)(CH3)2	C(N[5]Ga[5,5]C[5]C)(H)3	H(CN[5]HH)	N[5](Ga[5,5]C[5,5a]2C[5,6a])(C[5]C[5,6a]HH)(CH3)2{6|C<3>}	109.4685	0.039	10	109.4685	0.002	10	109.2223	0.501	21	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Ga[5,5]-4:C[5]-4:C-4:C-4:	C(N[5]Ga[5,5]C[5]C)(H)3	H(CN[5]HH)	N[5](Ga[5,5]C[5,6a]3)(C[5]C[5,6a]HH)(CH3)2	C(N[5]Ga[5,5]C[5]C)(H)3	H(CN[5]HH)	N[5](Ga[5,5]C[5,6a]3)(C[5]C[5,6a]HH)(CH3)2{6|C<3>}	108.9985	0.941	11	108.9985	0.886	11	109.2223	0.501	21	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Ga[5]-4:C[5]-4:C-4:C-4:	C(N[5]Ga[5]C[5]C)(H)3	H(CN[5]HH)	N[5](Ga[5]C[5,6a]C[6a]2)(C[5]C[5,6a]HH)(CH3)2	C(N[5]Ga[5]C[5]C)(H)3	H(CN[5]HH)	N[5](Ga[5]C[5,6a]C[6a]2)(C[5]C[5,6a]HH)(CH3)2{6|C<3>}	109.4980	0.022	5	109.4980	0.000	5	109.4740	0.005	22	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Ga[5]-4:C[5]-4:C-4:C-4:	C(N[5]Ga[5]C[5]C)(H)3	H(CN[5]HH)	N[5](Ga[5]C[5,6a]Cl2)(C[5]C[5,6a]HH)(CH3)2	C(N[5]Ga[5]C[5]C)(H)3	H(CN[5]HH)	N[5](Ga[5]C[5,6a]Cl2)(C[5]C[5,6a]HH)(CH3)2{2|C<3>}	109.4423	0.044	4	109.4423	0.002	4	109.4740	0.005	22	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Ga[5]-4:C[5]-4:C-4:C-4:	C(N[5]Ga[5]C[5]C)(H)3	H(CN[5]HH)	N[5](Ga[5]N[5]CC)(C[5]C[5]HH)(CH3)2	C(N[5]Ga[5]C[5]C)(H)3	H(CN[5]HH)	N[5](Ga[5]N[5]CC)(C[5]C[5]HH)(CH3)2{2|C<4>,2|H<1>}	109.4668	0.035	8	109.4668	0.001	8	109.4740	0.005	22	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Ga[5]-4:C[5]-4:C-4:C-4:	C(N[5]Ga[5]C[5]C)(H)3	H(CN[5]HH)	N[5](Ga[5]O[5]ClC)(C[5]C[5]HH)(CH3)2	C(N[5]Ga[5]C[5]C)(H)3	H(CN[5]HH)	N[5](Ga[5]O[5]ClC)(C[5]C[5]HH)(CH3)2{1|Ga<4>,2|H<1>}	109.4872	0.139	5	109.4872	0.019	5	109.4740	0.005	22	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	In[5,5]-4:C[5]-4:C-4:C-4:	C(N[5]In[5,5]C[5]C)(H)3	H(CN[5]HH)	N[5](In[5,5]C[5,6a]3)(C[5]C[5,6a]HH)(CH3)2	C(N[5]In[5,5]C[5]C)(H)3	H(CN[5]HH)	N[5](In[5,5]C[5,6a]3)(C[5]C[5,6a]HH)(CH3)2{6|C<3>}	109.4863	0.037	6	109.4863	0.001	6	109.4863	0.001	6	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	4:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	In[5]-4:C[5]-4:C-4:C-4:	C(N[5]In[5]C[5]C)(H)3	H(CN[5]HH)	N[5](In[5]S[5]ClS)(C[5]C[5]HH)(CH3)2	C(N[5]In[5]C[5]C)(H)3	H(CN[5]HH)	N[5](In[5]S[5]ClS)(C[5]C[5]HH)(CH3)2{2|H<1>}	109.5012	0.026	4	109.5012	0.001	4	109.5012	0.001	4	109.2524	0.557	425	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	5:2:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Si[5,5]-5:N[5]-2:C-4:C-4:	C(N[5]Si[5,5]N[5]C)(H)3	H(CN[5]HH)	N[5](Si[5,5]C[6]N[5]O[5]2)(N[5]C[5])(CH3)2	C(N[5]Si[5,5]N[5]C)(H)3	H(CN[5]HH)	N[5](Si[5,5]C[6]N[5]O[5]2)(N[5]C[5])(CH3)2{1|C<3>,1|H<1>,1|N<2>,4|C<4>}	109.4638	0.016	4	109.4638	0.000	4	109.4657	0.000	9	109.4633	0.001	18	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	5:2:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Si[5,5]-5:N[5]-2:C-4:C-4:	C(N[5]Si[5,5]N[5]C)(H)3	H(CN[5]HH)	N[5](Si[5,5]C[6a]N[5]O[5]2)(N[5]C[5])(CH3)2	C(N[5]Si[5,5]N[5]C)(H)3	H(CN[5]HH)	N[5](Si[5,5]C[6a]N[5]O[5]2)(N[5]C[5])(CH3)2{1|N<2>,3|C<3>,3|C<4>}	109.4672	0.021	5	109.4672	0.000	5	109.4657	0.000	9	109.4633	0.001	18	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	5:2:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Si[5]-5:N[5]-2:C-4:C-4:	C(N[5]Si[5]N[5]C)(H)3	H(CN[5]HH)	N[5](Si[5]C[6a]O[5]HO)(N[5]C[5])(CH3)2	C(N[5]Si[5]N[5]C)(H)3	H(CN[5]HH)	N[5](Si[5]C[6a]O[5]HO)(N[5]C[5])(CH3)2{3|C<3>}	109.4760	0.014	4	109.4760	0.000	4	109.4610	0.002	9	109.4633	0.001	18	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	5:2:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Si[5]-5:N[5]-2:C-4:C-4:	C(N[5]Si[5]N[5]C)(H)3	H(CN[5]HH)	N[5](Si[5]O[5]Br2O)(N[5]C[5])(CH3)2	C(N[5]Si[5]N[5]C)(H)3	H(CN[5]HH)	N[5](Si[5]O[5]Br2O)(N[5]C[5])(CH3)2{1|C<3>}	109.4490	0.054	5	109.4490	0.003	5	109.4610	0.002	9	109.4633	0.001	18	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	5:4:4:1:	N[5]-4:H-1:H-1:H-1:	C-4:	Si[5,5]-5:C[5]-4:C-4:H-1:	C(N[5]Si[5,5]C[5]H)(H)3	H(CN[5]HH)	N[5](Si[5,5]C[6a]N[5]O[5]2)(C[5]C[5]CH)(CH3)(H)	C(N[5]Si[5,5]C[5]H)(H)3	H(CN[5]HH)	N[5](Si[5,5]C[6a]N[5]O[5]2)(C[5]C[5]CH)(CH3)(H){1|H<1>,1|N<2>,5|C<3>}	109.4707	0.027	3	109.4707	0.001	3	109.4707	0.001	3	109.4707	0.001	3	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	5:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Ga[4,5]-5:C[5]-4:C-4:C-4:	C(N[5]Ga[4,5]C[5]C)(H)3	H(CN[5]HH)	N[5](Ga[4,5]O[4,5]2Cl2)(C[5]C[5]HH)(CH3)2	C(N[5]Ga[4,5]C[5]C)(H)3	H(CN[5]HH)	N[5](Ga[4,5]O[4,5]2Cl2)(C[5]C[5]HH)(CH3)2{1|Ga<5>,1|C<4>,2|H<1>}	109.4740	0.033	5	109.4740	0.001	5	109.4740	0.001	5	109.4755	0.001	20	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	5:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	In[5,6]-5:C[5]-4:C-4:C-4:	C(N[5]In[5,6]C[5]C)(H)3	H(CN[5]HH)	N[5](In[5,6]N[5,6]O[6]Cl2)(C[5]C[5]HH)(CH3)2	C(N[5]In[5,6]C[5]C)(H)3	H(CN[5]HH)	N[5](In[5,6]N[5,6]O[6]Cl2)(C[5]C[5]HH)(CH3)2{1|C<3>,2|C<4>,2|H<1>}	109.4455	0.025	4	109.4455	0.001	4	109.4455	0.001	4	109.4755	0.001	20	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	5:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	In[5]-5:C[5]-4:C-4:C-4:	C(N[5]In[5]C[5]C)(H)3	H(CN[5]HH)	N[5](In[5]N[5]Cl3)(C[5]C[5]HH)(CCHH)(CH3)	C(N[5]In[5]C[5]C)(H)3	H(CN[5]HH)	N[5](In[5]N[5]Cl3)(C[5]C[5]HH)(CCHH)(CH3){2|C<4>,2|H<1>}	109.4933	0.034	6	109.4933	0.001	6	109.4933	0.001	6	109.4755	0.001	20	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	5:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Si[5]-5:C[5]-4:C-4:C-4:	C(N[5]Si[5]C[5]C)(H)3	H(CN[5]HH)	N[5](Si[5]N[5]Cl3)(C[5]C[5]HH)(CCHH)(CH3)	C(N[5]Si[5]C[5]C)(H)3	H(CN[5]HH)	N[5](Si[5]N[5]Cl3)(C[5]C[5]HH)(CCHH)(CH3){2|C<4>,2|H<1>}	109.4798	0.022	5	109.4798	0.000	5	109.4798	0.000	5	109.4755	0.001	20	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	6:2:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Si[5,5]-6:N[5]-2:C-4:C-4:	C(N[5]Si[5,5]N[5]C)(H)3	H(CN[5]HH)	N[5](Si[5,5]N[5]O[5]2FF)(N[5]C[5])(CH3)2	C(N[5]Si[5,5]N[5]C)(H)3	H(CN[5]HH)	N[5](Si[5,5]N[5]O[5]2FF)(N[5]C[5])(CH3)2{1|N<2>,2|C<3>,2|C<4>}	109.4694	0.034	5	109.4694	0.001	5	109.4694	0.001	5	109.4694	0.001	5	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	7:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Nb[3,5,6,6]-7:C[5]-4:C-4:C-4:	C(N[5]Nb[3,5,6,6]C[5]C)(H)3	H(CN[5]HH)	N[5](Nb[3,5,6,6]N[5,6,6]C[3]2O[6]2Cl)(C[5]C[5]HH)(CH3)2	C(N[5]Nb[3,5,6,6]C[5]C)(H)3	H(CN[5]HH)	N[5](Nb[3,5,6,6]N[5,6,6]C[3]2O[6]2Cl)(C[5]C[5]HH)(CH3)2{2|C<3>,2|H<1>,4|C<4>}	109.4950	0.037	13	109.4950	0.001	13	109.4950	0.001	13	109.4788	0.002	36	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	7:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Nb[3,5,6]-7:C[5]-4:C-4:C-4:	C(N[5]Nb[3,5,6]C[5]C)(H)3	H(CN[5]HH)	N[5](Nb[3,5,6]N[5,6]C[3]2O[6]Cl2)(C[5]C[5]HH)(CH3)2	C(N[5]Nb[3,5,6]C[5]C)(H)3	H(CN[5]HH)	N[5](Nb[3,5,6]N[5,6]C[3]2O[6]Cl2)(C[5]C[5]HH)(CH3)2{1|C<3>,2|H<1>,4|C<4>}	109.4564	0.064	5	109.4564	0.004	5	109.4564	0.004	5	109.4788	0.002	36	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	7:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Nb[3x3,5]-7:C[5]-4:C-4:C-4:	C(N[5]Nb[3x3,5]C[5]C)(H)3	H(CN[5]HH)	N[5](Nb[3x3,5]Nb[3x3,5]Cl[3]3N[5]Cl)(C[5]C[5]HH)(CH3)2	C(N[5]Nb[3x3,5]C[5]C)(H)3	H(CN[5]HH)	N[5](Nb[3x3,5]Nb[3x3,5]Cl[3]3N[5]Cl)(C[5]C[5]HH)(CH3)2{1|Cl<1>,2|C<4>,2|H<1>,2|N<4>}	109.4710	0.041	11	109.4710	0.002	11	109.4710	0.002	11	109.4788	0.002	36	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:1:1:1:	4:	7:4:4:4:	N[5]-4:H-1:H-1:H-1:	C-4:	Nb[5,5]-7:C[5]-4:C-4:C-4:	C(N[5]Nb[5,5]C[5]C)(H)3	H(CN[5]HH)	N[5](Nb[5,5]C[5,5,6a]N[5]Cl4)(C[5]C[5,6a]HH)(CH3)2	C(N[5]Nb[5,5]C[5]C)(H)3	H(CN[5]HH)	N[5](Nb[5,5]C[5,5,6a]N[5]Cl4)(C[5]C[5,6a]HH)(CH3)2{2|C<3>,3|C<4>}	109.4770	0.028	7	109.4770	0.001	7	109.4770	0.001	7	109.4788	0.002	36	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:2:1:1:	4:	4:4:4:1:	N[5]-4:C-2:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(CC)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(H)	C(N[5]C[5]2H)(CC)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(H){4|H<1>}	109.1600	0.027	2	109.1600	0.001	2	109.1600	0.001	2	109.1600	0.001	2	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:3:1:1:	4:	4:4:2:1:	N[5]-4:C[6a]-3:H-1:H-1:	C-4:	C[5]-4:C-4:O[5]-2:H-1:	C(N[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	H(CC[6a]N[5]H)	N[5](C[5]C[6a]2N[5])(CC[6a]HH)(O[5]C[5])(H)	C(N[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	H(CC[6a]N[5]H)	N[5](C[5]C[6a]2N[5])(CC[6a]HH)(O[5]C[5])(H){1|N<3>,4|C<3>}	109.4715	0.009	2	109.4715	0.000	2	109.4715	0.000	2	109.4715	0.000	2	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:3:1:1:	4:	4:4:4:1:	N[5]-4:C-3:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(COO)(H)2	H(CN[5]CH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(N[5]C[5]2H)(COO)(H)2	H(CN[5]CH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|N<3>,3|H<1>}	105.9820	3.297	2	105.9820	10.867	2	105.9820	10.867	2	108.2649	2.851	10	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:3:1:1:	4:	4:4:4:1:	N[5]-4:C[5]-3:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(C[5]N[5]2)(H)2	H(CC[5]N[5]H)	N[5](C[5]C[5]HH)2(CC[5]HH)(H)	C(N[5]C[5]2H)(C[5]N[5]2)(H)2	H(CC[5]N[5]H)	N[5](C[5]C[5]HH)2(CC[5]HH)(H){4|H<1>}	108.7352	0.742	4	108.7352	0.550	4	108.7352	0.550	4	108.2649	2.851	10	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:3:1:1:	4:	4:4:4:1:	N[5]-4:C[6a]-3:H-1:H-1:	C-4:	C[3,5]-4:C[5]-4:C-4:H-1:	C(N[5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)2	H(CC[6a]N[5]H)	N[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]HH)(CC[6a]HH)(H)	C(N[5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)2	H(CC[6a]N[5]H)	N[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]HH)(CC[6a]HH)(H){1|C<3>,2|C<4>,2|H<1>}	109.0165	0.030	2	109.0165	0.001	2	109.0165	0.001	2	108.2649	2.851	10	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:3:1:1:	4:	4:4:4:1:	N[5]-4:C[6a]-3:H-1:H-1:	C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C(N[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	H(CC[6a]N[5]H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]HH)(H)	C(N[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	H(CC[6a]N[5]H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]HH)(H){1|Br<1>,2|C<4>,4|H<1>}	108.8555	0.008	2	108.8555	0.000	2	108.8555	0.000	2	108.2649	2.851	10	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:3:1:1:	4:	4:4:4:4:	N[5]-4:C-3:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(CCH)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(CH3)	C(N[5]C[5]2C)(CCH)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(CH3){4|H<1>}	108.8175	0.016	2	108.8175	0.000	2	108.4930	0.045	10	108.5565	0.065	13	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:3:1:1:	4:	4:4:4:4:	N[5]-4:C-3:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(CCO)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(CH3)	C(N[5]C[5]2C)(CCO)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(CH3){4|H<1>}	108.5660	0.017	2	108.5660	0.000	2	108.4930	0.045	10	108.5565	0.065	13	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:3:1:1:	4:	4:4:4:4:	N[5]-4:C-3:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(COO)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(CH3)	C(N[5]C[5]2C)(COO)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(CH3){4|H<1>}	108.3605	0.122	6	108.3605	0.015	6	108.4930	0.045	10	108.5565	0.065	13	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:3:1:1:	4:	4:4:4:4:	N[5]-4:C-3:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C[6]-4:C-4:	C(N[5]C[5]2C[6])(CCH)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(C[6]C[6]2H)(CCHH)	C(N[5]C[5]2C[6])(CCH)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(C[6]C[6]2H)(CCHH){1|C<3>,1|C<4>,8|H<1>}	108.9500	0.074	2	108.9500	0.005	2	108.9500	0.005	2	108.5565	0.065	13	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:3:1:1:	4:	4:4:4:4:	N[5]-4:C[6a]-3:H-1:H-1:	C-4:	B[5]-4:C[5]-4:C-4:C-4:	C(N[5]B[5]C[5]C)(C[6a]C[6a]2)(H)2	H(CC[6a]N[5]H)	N[5](B[5]C[5]HH)(C[5]C[5]HH)(CC[6a]HH)(CH3)	C(N[5]B[5]C[5]C)(C[6a]C[6a]2)(H)2	H(CC[6a]N[5]H)	N[5](B[5]C[5]HH)(C[5]C[5]HH)(CC[6a]HH)(CH3){1|C<4>,1|H<1>}	108.4050	0.000	1	108.4050	0.000	1	108.4050	0.000	1	108.5565	0.065	13	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:3:4:1:	4:	4:4:4:1:	N[5]-4:C-3:C-4:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(CC[6a]O)(CCHH)(H)	H(CN[5]CC)	N[5](C[5]C[5]HH)2(CCCH)(H)	C(N[5]C[5]2H)(CC[6a]O)(CCHH)(H)	H(CN[5]CC)	N[5](C[5]C[5]HH)2(CCCH)(H){4|H<1>}	109.5400	1.078	2	109.5400	1.161	2	109.5400	1.161	2	108.8480	2.017	3	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:3:4:1:	4:	4:4:4:1:	N[5]-4:C[6a]-3:C-4:H-1:	C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C(N[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CH3)(H)	H(CC[6a]N[5]C)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]CH)(H)	C(N[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CH3)(H)	H(CC[6a]N[5]C)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]CH)(H){1|C<3>,1|C<4>,4|H<1>}	107.4640	0.000	1	107.4640	0.000	1	107.4640	0.000	1	108.8480	2.017	3	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:2:4:4:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:O[5]-2:C-4:C-4:	C(N[5]C[5]O[5]C)(CN[5]HH)(H)2	H(CN[5]CH)	N[5](C[5]O[5]HH)(O[5]B[5])(CCCH)(CCHH)	C(N[5]C[5]O[5]C)(CN[5]HH)(H)2	H(CN[5]CH)	N[5](C[5]O[5]HH)(O[5]B[5])(CCCH)(CCHH){2|C<3>}	108.9970	0.081	2	108.9970	0.006	2	108.9970	0.006	2	108.9970	0.006	2	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:3:4:4:	N[5]-4:C-4:H-1:H-1:	C-4:	B[5]-4:C[6a]-3:C[5]-4:C-4:	C(N[5]C[6a]B[5]C[5])(CCHH)(H)2	H(CN[5]CH)	N[5](B[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CCHH)	C(N[5]C[6a]B[5]C[5])(CCHH)(H)2	H(CN[5]CH)	N[5](B[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CCHH){6|C<3>,6|H<1>}	108.3300	0.057	2	108.3300	0.003	2	108.3300	0.003	2	108.3300	0.003	2	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	C[5]-4:N[5]-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5]2Fe)(N[5]C[5]2H)(H)2	H(CC[5]N[5]H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(N[5]C[5]2H)(H)2	H(CC[5]N[5]H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(H){4|H<1>}	108.8710	0.024	2	108.8710	0.001	2	108.8710	0.001	2	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	C[6]-4:N[5]-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6]C[6,6a]C[6]H)(N[5]C[5]2H)(H)2	H(CC[6]N[5]H)	N[5](C[5]C[5]HH)2(CC[6]HH)(H)	C(C[6]C[6,6a]C[6]H)(N[5]C[5]2H)(H)2	H(CC[6]N[5]H)	N[5](C[5]C[5]HH)2(CC[6]HH)(H){4|H<1>}	108.6035	0.023	2	108.6035	0.001	2	108.4544	0.140	10	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	C[6]-4:N[5]-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6]C[6]N[6]H)(N[5]C[5]2H)(H)2	H(CC[6]N[5]H)	N[5](C[5]C[5]HH)2(CC[6]HH)(H)	C(C[6]C[6]N[6]H)(N[5]C[5]2H)(H)2	H(CC[6]N[5]H)	N[5](C[5]C[5]HH)2(CC[6]HH)(H){4|H<1>}	108.7955	0.018	2	108.7955	0.000	2	108.4544	0.140	10	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	C[6]-4:N[5]-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6]C[6]O[6]C)(N[5]C[5]2H)(H)2	H(CC[6]N[5]H)	N[5](C[5]C[5]HH)2(CC[6]HH)(H)	C(C[6]C[6]O[6]C)(N[5]C[5]2H)(H)2	H(CC[6]N[5]H)	N[5](C[5]C[5]HH)2(CC[6]HH)(H){4|H<1>}	108.2910	0.406	6	108.2910	0.165	6	108.4544	0.140	10	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5,5]C[5]H)(CC[6a]HH)(H)2	H(CN[5]CH)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCHH)(H)	C(N[5]C[5,5]C[5]H)(CC[6a]HH)(H)2	H(CN[5]CH)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCHH)(H){1|C<4>,2|C<3>,7|H<1>}	108.7460	0.040	2	108.7460	0.002	2	108.7460	0.002	2	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C(N[5]C[5,6]C[5]H)(CCHH)(H)2	H(CN[5]CH)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCHH)(H)	C(N[5]C[5,6]C[5]H)(CCHH)(H)2	H(CN[5]CH)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCHH)(H){3|H<1>,4|C<4>}	108.9530	0.057	2	108.9530	0.003	2	109.0802	0.023	4	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C(N[5]C[5,6]C[5]H)(CCHH)(H)2	H(CN[5]CH)	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]HH)(CCHH)(H)	C(N[5]C[5,6]C[5]H)(CCHH)(H)2	H(CN[5]CH)	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]HH)(CCHH)(H){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	109.2075	0.016	2	109.2075	0.000	2	109.0802	0.023	4	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(CCHH)(H)2	H(CN[5]CH)	N[5](C[5]C[5]CH)2(CCHH)(H)	C(N[5]C[5]2H)(CCHH)(H)2	H(CN[5]CH)	N[5](C[5]C[5]CH)2(CCHH)(H){2|H<1>,2|O<2>}	106.9840	2.171	2	106.9840	4.712	2	108.7885	0.458	38	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(CCHH)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(H)	C(N[5]C[5]2H)(CCHH)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(H){4|H<1>}	109.0655	0.018	2	109.0655	0.000	2	108.7885	0.458	38	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(CCHH)(H)2	H(CN[5]CH)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CCHH)(H)	C(N[5]C[5]2H)(CCHH)(H)2	H(CN[5]CH)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CCHH)(H){3|C<3>,3|H<1>}	108.6422	0.124	4	108.6422	0.015	4	108.7885	0.458	38	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(CCHO)(H)2	H(CN[5]CH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(N[5]C[5]2H)(CCHO)(H)2	H(CN[5]CH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|O<2>,3|H<1>}	109.1220	0.006	2	109.1220	0.000	2	108.7885	0.458	38	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(CC[5]HH)(H)2	H(CN[5]CH)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CCHH)(H)	C(N[5]C[5]2H)(CC[5]HH)(H)2	H(CN[5]CH)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	108.3934	0.269	5	108.3934	0.072	5	108.7885	0.458	38	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(CClHH)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(H)	C(N[5]C[5]2H)(CClHH)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(H){4|H<1>}	108.7700	0.000	1	108.7700	0.000	1	108.7885	0.458	38	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(CH3)(H)2	H(CN[5]CH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(N[5]C[5]2H)(CH3)(H)2	H(CN[5]CH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|N<3>,3|H<1>}	108.4070	0.038	2	108.4070	0.001	2	108.7885	0.458	38	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(CHHN)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(H)	C(N[5]C[5]2H)(CHHN)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(H){4|H<1>}	109.4305	0.273	4	109.4305	0.075	4	108.7885	0.458	38	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(CHHO)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(H)	C(N[5]C[5]2H)(CHHO)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(H){4|H<1>}	108.9322	0.203	12	108.9322	0.041	12	108.7885	0.458	38	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:1:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(CN[5]HH)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(H)	C(N[5]C[5]2H)(CN[5]HH)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(H){4|H<1>}	109.1478	0.506	4	109.1478	0.256	4	108.7885	0.458	38	108.7511	0.358	56	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:2:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5,5]-4:C[5]-4:C-4:O-2:	C(N[5]C[5,5]C[5]O)(CCHH)(H)2	H(CN[5]CH)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CCHH)(OCo)	C(N[5]C[5,5]C[5]O)(CCHH)(H)2	H(CN[5]CH)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CCHH)(OCo){2|C<4>,5|H<1>}	108.2653	0.034	3	108.2653	0.001	3	108.2653	0.001	3	108.2653	0.001	3	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:4:	C[5,6]-4:N[5]-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(N[5]C[5]2C)(H)2	H(CC[5,6]N[5]H)	N[5](C[5]C[5]HH)2(CC[5,6]HH)(CC[6a]HH)	C(C[5,6]C[5,5,6]C[5,6]C)(N[5]C[5]2C)(H)2	H(CC[5,6]N[5]H)	N[5](C[5]C[5]HH)2(CC[5,6]HH)(CC[6a]HH){4|H<1>}	106.9652	0.052	4	106.9652	0.003	4	106.9652	0.003	4	108.2460	1.719	111	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:4:	N[5]-4:C-4:H-1:H-1:	C-4:	B[5]-4:C[5]-4:C-4:C-4:	C(N[5]B[5]C[5]C)(CH3)(H)2	H(CN[5]CH)	N[5](B[5]C[6a]B[5]I)(C[5]C[5]HH)(CCHH)2	C(N[5]B[5]C[5]C)(CH3)(H)2	H(CN[5]CH)	N[5](B[5]C[6a]B[5]I)(C[5]C[5]HH)(CCHH)2{2|H<1>,3|C<3>}	108.1930	0.043	4	108.1930	0.002	4	108.1930	0.002	4	108.2460	1.719	111	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:4:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5,6]-4:C[5]-4:C-4:C-4:	C(N[5]C[5,6]C[5]C)(CC[5,5,6]HH)(H)2	H(CN[5]CH)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(CH3)	C(N[5]C[5,6]C[5]C)(CC[5,5,6]HH)(H)2	H(CN[5]CH)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(CH3){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	108.5530	0.010	4	108.5530	0.000	4	108.5530	0.000	4	108.2460	1.719	111	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:4:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(CCHH)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(CH3)	C(N[5]C[5]2C)(CCHH)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(CH3){4|H<1>}	108.1988	1.532	73	108.1988	2.347	73	108.2967	1.915	92	108.2460	1.719	111	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:4:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(CCHH)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CC[6a]HH)(CCHH)	C(N[5]C[5]2C)(CCHH)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CC[6a]HH)(CCHH){4|H<1>}	108.6215	0.095	2	108.6215	0.009	2	108.2967	1.915	92	108.2460	1.719	111	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:4:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(CCHN)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CC[6a]HH)(CCHH)	C(N[5]C[5]2C)(CCHN)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CC[6a]HH)(CCHH){4|H<1>}	108.0595	0.088	2	108.0595	0.008	2	108.2967	1.915	92	108.2460	1.719	111	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:4:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(CCo2C)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(CH3)	C(N[5]C[5]2C)(CCo2C)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(CH3){4|H<1>}	108.3145	0.029	2	108.3145	0.001	2	108.2967	1.915	92	108.2460	1.719	111	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:4:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(CH3)(H)2	H(CN[5]CH)	N[5](C[5]C[5,5,6,6]HH)2(CCHH)(CH3)	C(N[5]C[5]2C)(CH3)(H)2	H(CN[5]CH)	N[5](C[5]C[5,5,6,6]HH)2(CCHH)(CH3){4|C<3>}	108.9490	0.062	4	108.9490	0.004	4	108.2967	1.915	92	108.2460	1.719	111	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:4:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(CH3)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(CH3)	C(N[5]C[5]2C)(CH3)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(CH3){4|H<1>}	108.6830	0.024	4	108.6830	0.001	4	108.2967	1.915	92	108.2460	1.719	111	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:4:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(CH3)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)2	C(N[5]C[5]2C)(CH3)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)2{4|H<1>}	108.6353	0.036	3	108.6353	0.001	3	108.2967	1.915	92	108.2460	1.719	111	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:4:	N[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(CHHO)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(CH3)	C(N[5]C[5]2C)(CHHO)(H)2	H(CN[5]CH)	N[5](C[5]C[5]HH)2(CCHH)(CH3){4|H<1>}	109.1805	0.006	2	109.1805	0.000	2	108.2967	1.915	92	108.2460	1.719	111	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:4:	N[5]-4:C[5]-4:H-1:H-1:	C-4:	B[5,6]-4:C[5]-4:C-4:C-4:	C(N[5]B[5,6]C[5]C)(C[5]C[5]2Fe)(H)2	H(CC[5]N[5]H)	N[5](B[5,6]C[5,6a]O[6]2)(C[5]C[5,6a]HH)(CC[5]HH)(CH3)	C(N[5]B[5,6]C[5]C)(C[5]C[5]2Fe)(H)2	H(CC[5]N[5]H)	N[5](B[5,6]C[5,6a]O[6]2)(C[5]C[5,6a]HH)(CC[5]HH)(CH3){2|B<4>,2|C<3>}	108.8156	0.106	5	108.8156	0.011	5	108.8156	0.011	5	108.2460	1.719	111	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:4:	N[5]-4:Si-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(SiC3)(H)2	H(CN[5]SiH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSiHH)(CH3)	C(N[5]C[5]2C)(SiC3)(H)2	H(CN[5]SiH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSiHH)(CH3){4|H<1>}	106.2930	0.000	1	106.2930	0.000	1	106.5410	0.123	2	108.2460	1.719	111	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	4:4:4:4:	N[5]-4:Si-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(N[5]C[5]2C)(SiC[6a]2C)(H)2	H(CN[5]SiH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSiHH)(CH3)	C(N[5]C[5]2C)(SiC[6a]2C)(H)2	H(CN[5]SiH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSiHH)(CH3){4|H<1>}	106.7890	0.000	1	106.7890	0.000	1	106.5410	0.123	2	108.2460	1.719	111	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	5:4:4:4:	N[5]-4:C-4:H-1:H-1:	C-4:	In[5,5]-5:C[5]-4:C-4:C-4:	C(N[5]In[5,5]C[5]C)(CHHN)(H)2	H(CN[5]CH)	N[5](In[5,5]N[5]O[5]2O)(C[5]C[5]HH)(CCHH)2	C(N[5]In[5,5]C[5]C)(CHHN)(H)2	H(CN[5]CH)	N[5](In[5,5]N[5]O[5]2O)(C[5]C[5]HH)(CCHH)2{1|C<3>,1|O<1>,3|C<4>}	109.5165	0.123	8	109.5165	0.015	8	109.5165	0.015	8	108.9859	0.519	24	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	5:4:4:4:	N[5]-4:C-4:H-1:H-1:	C-4:	In[5,6]-5:C[5,6]-4:C-4:C-4:	C(N[5]In[5,6]C[5,6]C)(CCHH)(H)2	H(CN[5]CH)	N[5](In[5,6]N[5,6]O[6]Cl2)(C[5,6]C[5,6]C[6]H)(CCHH)2	C(N[5]In[5,6]C[5,6]C)(CCHH)(H)2	H(CN[5]CH)	N[5](In[5,6]N[5,6]O[6]Cl2)(C[5,6]C[5,6]C[6]H)(CCHH)2{1|C<3>,3|C<4>,4|H<1>}	108.1136	0.261	8	108.1136	0.068	8	108.1136	0.068	8	108.9859	0.519	24	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	5:4:4:4:	N[5]-4:C-4:H-1:H-1:	C-4:	In[5]-5:C[5]-4:C-4:C-4:	C(N[5]In[5]C[5]C)(CHHN)(H)2	H(CN[5]CH)	N[5](In[5]N[5]Cl3)(C[5]C[5]HH)(CCHH)(CH3)	C(N[5]In[5]C[5]C)(CHHN)(H)2	H(CN[5]CH)	N[5](In[5]N[5]Cl3)(C[5]C[5]HH)(CCHH)(CH3){2|C<4>,2|H<1>}	108.8360	0.182	4	108.8360	0.033	4	108.8360	0.033	4	108.9859	0.519	24	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:1:1:	4:	5:4:4:4:	N[5]-4:C-4:H-1:H-1:	C-4:	Si[5]-5:C[5]-4:C-4:C-4:	C(N[5]Si[5]C[5]C)(CHHN)(H)2	H(CN[5]CH)	N[5](Si[5]N[5]Cl3)(C[5]C[5]HH)(CCHH)(CH3)	C(N[5]Si[5]C[5]C)(CHHN)(H)2	H(CN[5]CH)	N[5](Si[5]N[5]Cl3)(C[5]C[5]HH)(CCHH)(CH3){2|C<4>,2|H<1>}	109.8192	0.127	4	109.8192	0.016	4	109.8192	0.016	4	108.9859	0.519	24	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:4:1:	4:	4:2:4:4:	N[5]-4:C-4:C-4:H-1:	C-4:	C[5]-4:O[5]-2:C-4:C-4:	C(N[5]C[5]O[5]C)(CH3)2(H)	H(CN[5]CC)	N[5](C[5]O[5]HH)(O[5]B[5])(CCCH)(CCHH)	C(N[5]C[5]O[5]C)(CH3)2(H)	H(CN[5]CC)	N[5](C[5]O[5]HH)(O[5]B[5])(CCCH)(CCHH){2|C<3>}	106.7520	0.000	1	106.7520	0.000	1	106.7520	0.000	1	106.7520	0.000	1	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:4:1:	4:	4:4:4:1:	N[5]-4:C-4:C-4:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(CC[6a]CO)(CH3)(H)	H(CN[5]CC)	N[5](C[5]C[5]HH)2(CCCH)(H)	C(N[5]C[5]2H)(CC[6a]CO)(CH3)(H)	H(CN[5]CC)	N[5](C[5]C[5]HH)2(CCCH)(H){4|H<1>}	106.8360	0.000	1	106.8360	0.000	1	107.6280	1.255	2	106.2507	6.318	3	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:4:1:	4:	4:4:4:1:	N[5]-4:C-4:C-4:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(CC[6a]HO)(CH3)(H)	H(CN[5]CC)	N[5](C[5]C[5]HH)2(CCCH)(H)	C(N[5]C[5]2H)(CC[6a]HO)(CH3)(H)	H(CN[5]CC)	N[5](C[5]C[5]HH)2(CCCH)(H){4|H<1>}	108.4200	0.000	1	108.4200	0.000	1	107.6280	1.255	2	106.2507	6.318	3	109.0615	0.838	932	109.1020	0.845	1244
490	951	999	0:SP3_SP-NON_SP3	C	H	N[5]	4:4:4:1:	4:	4:4:4:1:	N[5]-4:P-4:P-4:H-1:	C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(PO3)2(H)	H(CN[5]PP)	N[5](C[5]C[5]HH)2(CHPP)(H)	C(N[5]C[5]2H)(PO3)2(H)	H(CN[5]PP)	N[5](C[5]C[5]HH)2(CHPP)(H){4|H<1>}	103.4960	0.000	1	103.4960	0.000	1	103.4960	0.000	1	106.2507	6.318	3	109.0615	0.838	932	109.1020	0.845	1244
490	952	952	0:SP3_SP3_SP3	C	S	S	3:4:4:1:	3:4:1:1:	3:4:1:1:	C[6a]-3:S-4:S-4:F-1:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)2(F)	S(C[6a]C[6a]2)(CC[6a]FS)(O)2	S(C[6a]C[6a]2)(CC[6a]FS)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)2(F)	S(C[6a]C[6a]2)(CC[6a]FS)(O)2	S(C[6a]C[6a]2)(CC[6a]FS)(O)2	110.5510	0.000	2	110.5510	0.000	2	110.5510	0.000	2	110.5510	0.000	2	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:1:1:	3:4:1:1:	3:4:1:1:	S-4:S-4:H-1:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)2(H)2	S(C[6a]C[6a]2)(CHHS)(O)2	S(C[6a]C[6a]2)(CHHS)(O)2	C(SC[6a]OO)2(H)2	S(C[6a]C[6a]2)(CHHS)(O)2	S(C[6a]C[6a]2)(CHHS)(O)2	115.9910	0.710	2	115.9910	0.504	2	115.9910	0.504	2	114.8760	3.982	3	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:1:1:	3:4:1:1:	3:4:1:1:	S-4:S-4:I-1:I-1:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)2(I)2	S(C[6a]C[6a]2)(CIIS)(O)2	S(C[6a]C[6a]2)(CIIS)(O)2	C(SC[6a]OO)2(I)2	S(C[6a]C[6a]2)(CIIS)(O)2	S(C[6a]C[6a]2)(CIIS)(O)2	112.6460	0.000	1	112.6460	0.000	1	112.6460	0.000	1	114.8760	3.982	3	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:1:1:	3:4:1:1:	4:4:1:1:	S-4:S-4:H-1:H-1:	N-3:C-4:O-1:O-1:	C-4:C-4:O-1:O-1:	C(SCOO)(SNOO)(H)2	S(NC[5,5]H)(CHHS)(O)2	S(CHHS)(CH3)(O)2	C(SCOO)(SNOO)(H)2	S(NC[5,5]H)(CHHS)(O)2	S(CHHS)(CH3)(O)2	116.0540	0.000	1	116.0540	0.000	1	116.0540	0.000	1	116.0540	0.000	1	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:1:1:	4:3:1:1:	4:3:1:1:	S-4:S-4:H-1:H-1:	C-4:C-3:O-1:O-1:	C-4:C-3:O-1:O-1:	C(SCOO)2(H)2	S(CHHS)(CCH)(O)2	S(CHHS)(CCH)(O)2	C(SCOO)2(H)2	S(CHHS)(CCH)(O)2	S(CHHS)(CCH)(O)2	117.1940	0.000	1	117.1940	0.000	1	117.1940	0.000	1	117.1940	0.000	1	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:1:1:	4:3:2:2:	4:3:2:2:	S-4:S-4:H-1:H-1:	C-4:N-3:N-2:N-2:	C-4:N-3:N-2:N-2:	C(SN3)2(H)2	S(CHHS)(NCH)(NC)2	S(CHHS)(NCH)(NC)2	C(SN3)2(H)2	S(CHHS)(NCH)(NC)2	S(CHHS)(NCH)(NC)2	122.2050	0.000	1	122.2050	0.000	1	122.2050	0.000	1	122.2050	0.000	1	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:1:1:	4:4:1:1:	4:2:1:1:	S-4:S-4:H-1:H-1:	C-4:C-4:O-1:O-1:	C-4:O-2:O-1:O-1:	C(SCOO)(SO3)(H)2	S(CHHS)(CH3)(O)2	S(CHHS)(OC)(O)2	C(SCOO)(SO3)(H)2	S(CHHS)(CH3)(O)2	S(CHHS)(OC)(O)2	113.9330	0.000	1	113.9330	0.000	1	113.9330	0.000	1	113.9330	0.000	1	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:1:1:	4:4:1:1:	4:3:1:1:	S-4:S-4:H-1:H-1:	C-4:C-4:O-1:O-1:	C-4:C-3:O-1:O-1:	C(SCOO)2(H)2	S(CHHP)(CHHS)(O)2	S(CHHS)(CCH)(O)2	C(SCOO)2(H)2	S(CHHP)(CHHS)(O)2	S(CHHS)(CCH)(O)2	117.2465	0.013	2	117.2465	0.000	2	117.2465	0.000	2	117.2465	0.000	2	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:1:1:	4:4:1:1:	4:4:1:1:	S-4:S-4:H-1:H-1:	C-4:C-4:O-1:O-1:	C-4:C-4:O-1:O-1:	C(SCOO)2(H)2	S(CC[6a]CH)(CHHS)(O)2	S(CC[6a]CH)(CHHS)(O)2	C(SCOO)2(H)2	S(CC[6a]CH)(CHHS)(O)2	S(CC[6a]CH)(CHHS)(O)2	115.7455	0.405	2	115.7455	0.164	2	116.2313	0.790	3	116.2313	0.790	3	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:1:1:	4:4:1:1:	4:4:1:1:	S-4:S-4:H-1:H-1:	C-4:C-4:O-1:O-1:	C-4:C-4:O-1:O-1:	C(SCOO)2(H)2	S(CHHS)(CH3)(O)2	S(CHHS)(CH3)(O)2	C(SCOO)2(H)2	S(CHHS)(CH3)(O)2	S(CHHS)(CH3)(O)2	117.2030	0.000	1	117.2030	0.000	1	116.2313	0.790	3	116.2313	0.790	3	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:3:1:	3:4:1:1:	3:4:1:1:	S-4:S-4:C-3:F-1:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)2(CC[6a]C)(F)	S(C[6a]C[6a]2)(CCFS)(O)2	S(C[6a]C[6a]2)(CCFS)(O)2	C(SC[6a]OO)2(CC[6a]C)(F)	S(C[6a]C[6a]2)(CCFS)(O)2	S(C[6a]C[6a]2)(CCFS)(O)2	113.1550	0.000	2	113.1550	0.000	2	113.1550	0.000	2	114.3833	4.526	3	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:3:1:	3:4:1:1:	3:4:1:1:	S-4:S-4:C-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)2(CCH)(H)	S(C[6a]C[6a]2)(CCHS)(O)2	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CCH)(H)	S(C[6a]C[6a]2)(CCHS)(O)2	S(C[6a]C[6a]2)(CCHS)(O)2	116.8400	0.000	1	116.8400	0.000	1	116.8400	0.000	1	114.3833	4.526	3	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:4:1:	3:4:1:1:	3:4:1:1:	C-4:S-4:S-4:F-1:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]CH)(SC[6a]OO)2(F)	S(C[6a]C[6a]2)(CCFS)(O)2	S(C[6a]C[6a]2)(CCFS)(O)2	C(CC[6a]CH)(SC[6a]OO)2(F)	S(C[6a]C[6a]2)(CCFS)(O)2	S(C[6a]C[6a]2)(CCFS)(O)2	109.8750	0.000	1	109.8750	0.000	1	109.8750	0.000	1	113.0754	8.773	10	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:4:1:	3:4:1:1:	3:4:1:1:	C-4:S-4:S-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]CH)(SC[6a]OO)2(H)	S(C[6a]C[6a]2)(CCHS)(O)2	S(C[6a]C[6a]2)(CCHS)(O)2	C(CC[6a]CH)(SC[6a]OO)2(H)	S(C[6a]C[6a]2)(CCHS)(O)2	S(C[6a]C[6a]2)(CCHS)(O)2	106.3420	0.000	1	106.3420	0.000	1	110.1785	29.437	2	113.0754	8.773	10	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:4:1:	3:4:1:1:	3:4:1:1:	C-4:S-4:S-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]HH)(SC[6a]OO)2(H)	S(C[6a]C[6a]2)(CCHS)(O)2	S(C[6a]C[6a]2)(CCHS)(O)2	C(CC[6a]HH)(SC[6a]OO)2(H)	S(C[6a]C[6a]2)(CCHS)(O)2	S(C[6a]C[6a]2)(CCHS)(O)2	114.0150	0.000	1	114.0150	0.000	1	110.1785	29.437	2	113.0754	8.773	10	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:4:1:	3:4:1:1:	3:4:1:1:	S-4:S-4:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)2(CCHH)(H)	S(C[6a]C[6a]2)(CCHS)(O)2	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CCHH)(H)	S(C[6a]C[6a]2)(CCHS)(O)2	S(C[6a]C[6a]2)(CCHS)(O)2	114.1330	2.034	3	114.1330	4.136	3	114.3603	1.823	7	113.0754	8.773	10	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:4:1:	3:4:1:1:	3:4:1:1:	S-4:S-4:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)2(CC[5]HH)(H)	S(C[6a]C[6a]2)(CCHS)(O)2	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CC[5]HH)(H)	S(C[6a]C[6a]2)(CCHS)(O)2	S(C[6a]C[6a]2)(CCHS)(O)2	115.2020	0.764	2	115.2020	0.583	2	114.3603	1.823	7	113.0754	8.773	10	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:4:1:	3:4:1:1:	3:4:1:1:	S-4:S-4:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)2(CC[6]HH)(H)	S(C[6a]C[6a]2)(CCHS)(O)2	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CC[6]HH)(H)	S(C[6a]C[6a]2)(CCHS)(O)2	S(C[6a]C[6a]2)(CCHS)(O)2	113.8595	0.107	2	113.8595	0.011	2	114.3603	1.823	7	113.0754	8.773	10	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:4:1:	4:4:1:1:	4:4:1:1:	C-4:S-4:S-4:H-1:	C-4:C-4:O-1:O-1:	C-4:C-4:O-1:O-1:	C(CCHH)(SCOO)2(H)	S(CCHS)(CF3)(O)2	S(CCHS)(CF3)(O)2	C(CCHH)(SCOO)2(H)	S(CCHS)(CF3)(O)2	S(CCHS)(CF3)(O)2	109.0280	0.000	2	109.0280	0.000	2	110.7248	10.335	5	110.7457	8.270	6	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:4:1:	4:4:1:1:	4:4:1:1:	C-4:S-4:S-4:H-1:	C-4:C-4:O-1:O-1:	C-4:C-4:O-1:O-1:	C(CC[5a]HH)(SCOO)2(H)	S(CCHS)(CF3)(O)2	S(CCHS)(CF3)(O)2	C(CC[5a]HH)(SCOO)2(H)	S(CCHS)(CF3)(O)2	S(CCHS)(CF3)(O)2	109.3710	0.000	1	109.3710	0.000	1	110.7248	10.335	5	110.7457	8.270	6	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:4:1:	4:4:1:1:	4:4:1:1:	C-4:S-4:S-4:H-1:	C-4:C-4:O-1:O-1:	C-4:C-4:O-1:O-1:	C(CC[6a]HH)(SCOO)2(H)	S(CCHS)(CF3)(O)2	S(CCHS)(CF3)(O)2	C(CC[6a]HH)(SCOO)2(H)	S(CCHS)(CF3)(O)2	S(CCHS)(CF3)(O)2	109.7460	0.000	1	109.7460	0.000	1	110.7248	10.335	5	110.7457	8.270	6	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:4:1:	4:4:1:1:	4:4:1:1:	C-4:S-4:S-4:H-1:	C-4:C-4:O-1:O-1:	C-4:C-4:O-1:O-1:	C(CHHO)(SCOO)2(H)	S(CCHH)(CCHS)(O)2	S(CCHH)(CCHS)(O)2	C(CHHO)(SCOO)2(H)	S(CCHH)(CCHS)(O)2	S(CCHH)(CCHS)(O)2	116.4510	0.000	1	116.4510	0.000	1	110.7248	10.335	5	110.7457	8.270	6	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[6]-4:S-4:S-4:H-1:	C-4:C-4:O-1:O-1:	C-4:C-4:O-1:O-1:	C(C[6]C[6]2S)(SCOO)2(H)	S(CC[6]HS)(CH3)(O)2	S(CC[6]HS)(CH3)(O)2	C(C[6]C[6]2S)(SCOO)2(H)	S(CC[6]HS)(CH3)(O)2	S(CC[6]HS)(CH3)(O)2	110.8500	0.000	1	110.8500	0.000	1	110.8500	0.000	1	110.7457	8.270	6	113.5196	11.686	37	113.5196	11.686	37
490	952	952	0:SP3_SP3_SP3	C	S	S	4:4:4:4:	3:4:1:1:	3:4:1:1:	C[5]-4:C-4:S-4:S-4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	S(C[6a]C[6a]2)(CC[5]CS)(O)2	S(C[6a]C[6a]2)(CC[5]CS)(O)2	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	S(C[6a]C[6a]2)(CC[5]CS)(O)2	S(C[6a]C[6a]2)(CC[5]CS)(O)2	110.8863	3.423	4	110.8863	11.720	4	110.8863	11.720	4	110.8863	11.720	4	113.5196	11.686	37	113.5196	11.686	37
490	952	956	0:SP3_SP2_SP3	C	S	N	3:4:3:1:	3:4:1:1:	4:1:1:	C[6a]-3:S-4:N-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(NOO)(H)	S(C[6a]C[6a]2)(CC[6a]HN)(O)2	N(CC[6a]HS)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(NOO)(H)	S(C[6a]C[6a]2)(CC[6a]HN)(O)2	N(CC[6a]HS)(O)2	109.0380	0.000	1	109.0380	0.000	1	109.0380	0.000	1	109.0380	0.000	1	110.2831	10.651	15	110.2831	10.651	15
490	952	956	0:SP3_SP2_SP3	C	S	N	4:3:1:1:	4:1:1:1:	3:4:1:	S-4:N-3:H-1:H-1:	C-4:O-1:O-1:O-1:	C-3:C-4:H-1:	C(SO3)(NCH)(H)2	S(CHHN)(O)3	N(CC[5]O)(CHHS)(H)	C(SO3)(NCH)(H)2	S(CHHN)(O)3	N(CC[5]O)(CHHS)(H)	112.3570	0.967	3	112.3570	0.936	3	112.3570	0.936	3	112.3570	0.936	3	110.2831	10.651	15	110.2831	10.651	15
490	952	956	0:SP3_SP2_SP3	C	S	N	4:3:1:1:	4:1:1:1:	3:4:4:	S-4:N-3:H-1:H-1:	C-4:O-1:O-1:O-1:	C-3:C-4:C-4:	C(SO3)(NCC)(H)2	S(CHHN)(O)3	N(CC[5]O)(CHHS)(CH3)	C(SO3)(NCC)(H)2	S(CHHN)(O)3	N(CC[5]O)(CHHS)(CH3)	112.6050	0.393	2	112.6050	0.155	2	112.6050	0.155	2	112.6050	0.155	2	110.2831	10.651	15	110.2831	10.651	15
490	952	956	0:SP3_SP2_SP3	C	S	N	4:3:1:1:	4:1:1:1:	4:3:1:	S-4:N-3:H-1:H-1:	C-4:O-1:O-1:O-1:	C-4:C-3:H-1:	C(SO3)(NCH)(H)2	S(CHHN)(O)3	N(CHHS)(CNO)(H)	C(SO3)(NCH)(H)2	S(CHHN)(O)3	N(CHHS)(CNO)(H)	112.1698	0.425	4	112.1698	0.181	4	112.1698	0.181	4	112.1698	0.181	4	110.2831	10.651	15	110.2831	10.651	15
490	952	956	0:SP3_SP2_SP3	C	S	N	4:4:3:1:	3:4:1:1:	4:1:1:	C[5]-4:S-4:N-3:F-1:	C[6a]-3:C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[5]C[5,6a]C[5]N)(SC[6a]OO)(NOO)(F)	S(C[6a]C[6a]2)(CC[5]FN)(O)2	N(CC[5]FS)(O)2	C(C[5]C[5,6a]C[5]N)(SC[6a]OO)(NOO)(F)	S(C[6a]C[6a]2)(CC[5]FN)(O)2	N(CC[5]FS)(O)2	103.3730	0.000	1	103.3730	0.000	1	103.3730	0.000	1	103.3730	0.000	1	110.2831	10.651	15	110.2831	10.651	15
490	952	956	0:SP3_SP2_SP3	C	S	N	4:4:3:1:	3:4:1:1:	4:3:1:	C-4:S-4:N-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C-4:C-3:H-1:	C(CC[5a]HH)(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(CCHN)(O)2	N(CCHS)(COO)(H)	C(CC[5a]HH)(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(CCHN)(O)2	N(CCHS)(COO)(H)	110.4190	0.000	1	110.4190	0.000	1	110.4190	0.000	1	110.3720	0.004	2	110.2831	10.651	15	110.2831	10.651	15
490	952	956	0:SP3_SP2_SP3	C	S	N	4:4:3:1:	3:4:1:1:	4:3:1:	C[5]-4:S-4:N-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(CC[5]HN)(O)2	N(CC[5]HS)(COO)(H)	C(C[5]C[5]O[5]H)(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(CC[5]HN)(O)2	N(CC[5]HS)(COO)(H)	110.3250	0.000	1	110.3250	0.000	1	110.3250	0.000	1	110.3720	0.004	2	110.2831	10.651	15	110.2831	10.651	15
490	952	956	0:SP3_SP2_SP3	C	S	N	4:4:4:3:	3:4:1:1:	4:1:1:	S-4:C-4:C-4:N-3:	C[6a]-3:C-4:O-1:O-1:	C-4:O-1:O-1:	C(SC[6a]OO)(CCHH)(CH3)(NOO)	S(C[6a]C[6a]2)(CCCN)(O)2	N(CCCS)(O)2	C(SC[6a]OO)(CCHH)(CH3)(NOO)	S(C[6a]C[6a]2)(CCCN)(O)2	N(CCCS)(O)2	106.6260	0.000	1	106.6260	0.000	1	105.0660	4.867	2	105.0660	4.867	2	110.2831	10.651	15	110.2831	10.651	15
490	952	956	0:SP3_SP2_SP3	C	S	N	4:4:4:3:	3:4:1:1:	4:1:1:	S-4:C-4:C-4:N-3:	C[6a]-3:C-4:O-1:O-1:	C-4:O-1:O-1:	C(SC[6a]OO)(CCHH)2(NOO)	S(C[6a]C[6a]2)(CCCN)(O)2	N(CCCS)(O)2	C(SC[6a]OO)(CCHH)2(NOO)	S(C[6a]C[6a]2)(CCCN)(O)2	N(CCCS)(O)2	103.5060	0.000	1	103.5060	0.000	1	105.0660	4.867	2	105.0660	4.867	2	110.2831	10.651	15	110.2831	10.651	15
490	952	983	0:SP3_SP1_SP3	C	S	C	3:4:4:2:	3:4:1:1:	4:1:	C[6a]-3:S-4:C-4:C-2:	C[6a]-3:C-4:O-1:O-1:	C-4:N-1:	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(CN)	S(C[6a]C[6a]2)(CC[6a]CC)(O)2	C(CC[6a]CS)(N)	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(CN)	S(C[6a]C[6a]2)(CC[6a]CC)(O)2	C(CC[6a]CS)(N)	105.5300	0.458	2	105.5300	0.210	2	105.5300	0.210	2	105.5300	0.210	2	108.0294	7.144	13	108.0294	7.144	13
490	952	983	0:SP3_SP1_SP3	C	S	C	3:4:4:2:	4:3:1:1:	4:1:	C[6a]-3:C[6]-4:S-4:C-2:	C-4:C[6a]-3:O-1:O-1:	C-4:N-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)(CN)	S(CC[6a]C[6]C)(C[6a]C[6a]2)(O)2	C(CC[6a]C[6]S)(N)	C(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)(CN)	S(CC[6a]C[6]C)(C[6a]C[6a]2)(O)2	C(CC[6a]C[6]S)(N)	105.4545	0.013	2	105.4545	0.000	2	105.4545	0.000	2	105.4545	0.000	2	108.0294	7.144	13	108.0294	7.144	13
490	952	983	0:SP3_SP1_SP3	C	S	C	4:2:1:1:	3:4:1:1:	4:2:	S-4:C-2:F-1:H-1:	C[5a]-3:C-4:O-1:O-1:	C-4:C-2:	C(SC[5a]OO)(CC)(F)(H)	S(C[5a]N[5a]S[5a])(CCFH)(O)2	C(CFHS)(CSi)	C(SC[5a]OO)(CC)(F)(H)	S(C[5a]N[5a]S[5a])(CCFH)(O)2	C(CFHS)(CSi)	113.1820	0.000	1	113.1820	0.000	1	113.1820	0.000	1	112.8640	0.202	2	108.0294	7.144	13	108.0294	7.144	13
490	952	983	0:SP3_SP1_SP3	C	S	C	4:2:1:1:	3:4:1:1:	4:2:	S-4:C-2:H-1:H-1:	C[6a]-3:C-4:O-1:O-1:	C-4:C-2:	C(SC[6a]OO)(CC)(H)2	S(C[6a]C[6a]2)(CCHH)(O)2	C(CHHS)(CH)	C(SC[6a]OO)(CC)(H)2	S(C[6a]C[6a]2)(CCHH)(O)2	C(CHHS)(CH)	112.5460	0.000	1	112.5460	0.000	1	112.5460	0.000	1	112.8640	0.202	2	108.0294	7.144	13	108.0294	7.144	13
490	952	983	0:SP3_SP1_SP3	C	S	C	4:4:2:1:	3:4:1:1:	4:1:	C[6]-4:S-4:C-2:H-1:	C[6a]-3:C-4:O-1:O-1:	C-4:N-1:	C(C[6]C[6]2H)(SC[6a]OO)(CN)(H)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(CC[6]HS)(N)	C(C[6]C[6]2H)(SC[6a]OO)(CN)(H)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(CC[6]HS)(N)	108.3070	0.000	1	108.3070	0.000	1	108.3070	0.000	1	108.4850	0.063	2	108.0294	7.144	13	108.0294	7.144	13
490	952	983	0:SP3_SP1_SP3	C	S	C	4:4:2:1:	3:4:1:1:	4:1:	S-4:C-4:C-2:H-1:	C[6a]-3:C-4:O-1:O-1:	C-4:N-1:	C(SC[6a]OO)(CH3)(CN)(H)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CCHS)(N)	C(SC[6a]OO)(CH3)(CN)(H)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CCHS)(N)	108.6630	0.000	1	108.6630	0.000	1	108.6630	0.000	1	108.4850	0.063	2	108.0294	7.144	13	108.0294	7.144	13
490	952	983	0:SP3_SP1_SP3	C	S	C	4:4:2:1:	3:4:1:1:	4:2:	S-4:C-4:C-2:H-1:	C[6a]-3:C-4:O-1:O-1:	C-4:C-2:	C(SC[6a]OO)(CH3)(CC)(H)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CCHS)(CH)	C(SC[6a]OO)(CH3)(CC)(H)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CCHS)(CH)	110.6140	0.000	1	110.6140	0.000	1	110.6140	0.000	1	110.6140	0.000	1	108.0294	7.144	13	108.0294	7.144	13
490	952	983	0:SP3_SP1_SP3	C	S	C	4:4:3:2:	3:4:1:1:	4:1:	C-4:S-4:C-3:C-2:	C[6a]-3:C-4:O-1:O-1:	C-4:N-1:	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	S(C[6a]C[6a]2)(CC3)(O)2	C(CCCS)(N)	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	S(C[6a]C[6a]2)(CC3)(O)2	C(CCCS)(N)	106.7530	0.000	1	106.7530	0.000	1	106.7530	0.000	1	106.7530	0.000	1	108.0294	7.144	13	108.0294	7.144	13
490	952	983	0:SP3_SP1_SP3	C	S	C	4:4:4:2:	3:4:1:1:	4:1:	C-4:S-4:C-4:C-2:	C[6a]-3:C-4:O-1:O-1:	C-4:N-1:	C(CC[6a]HN)(SC[6a]OO)(CH3)(CN)	S(C[6a]C[6a]2)(CC3)(O)2	C(CCCS)(N)	C(CC[6a]HN)(SC[6a]OO)(CH3)(CN)	S(C[6a]C[6a]2)(CC3)(O)2	C(CCCS)(N)	107.4493	1.227	3	107.4493	1.507	3	107.4493	1.507	3	107.4493	1.507	3	108.0294	7.144	13	108.0294	7.144	13
490	952	992	0:SP3_SP3_SP3	C	S	P	4:4:1:1:	3:4:1:1:	3:3:4:1:	P-4:S-4:Cl-1:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:C-4:S-1:	C(PC[6a]2S)(SC[6a]OO)(Cl)(H)	S(C[6a]C[6a]2)(CClHP)(O)2	P(C[6a]C[6a]2)2(CClHS)(S)	C(PC[6a]2S)(SC[6a]OO)(Cl)(H)	S(C[6a]C[6a]2)(CClHP)(O)2	P(C[6a]C[6a]2)2(CClHS)(S)	115.1560	0.322	2	115.1560	0.104	2	115.1560	0.104	2	115.1560	0.104	2	114.8492	2.158	12	114.8492	2.158	12
490	952	992	0:SP3_SP3_SP3	C	S	P	4:4:1:1:	3:4:1:1:	3:3:4:2:	P-4:S-4:H-1:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:C-4:N-2:	C(PC[6a]2N)(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(CHHP)(O)2	P(C[6a]C[6a]2)2(CHHS)(NSi)	C(PC[6a]2N)(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(CHHP)(O)2	P(C[6a]C[6a]2)2(CHHS)(NSi)	117.1770	0.000	1	117.1770	0.000	1	117.1770	0.000	1	117.1770	0.000	1	114.8492	2.158	12	114.8492	2.158	12
490	952	992	0:SP3_SP3_SP3	C	S	P	4:4:1:1:	4:3:1:1:	4:2:1:1:	S-4:P-4:F-1:F-1:	C-4:N-3:O-1:O-1:	C-4:O-2:O-1:O-1:	C(SNOO)(PO3)(F)2	S(CFFP)(NHH)(O)2	P(CFFS)(OC)(O)2	C(SNOO)(PO3)(F)2	S(CFFP)(NHH)(O)2	P(CFFS)(OC)(O)2	117.2430	0.000	1	117.2430	0.000	1	117.2430	0.000	1	117.2430	0.000	1	114.8492	2.158	12	114.8492	2.158	12
490	952	992	0:SP3_SP3_SP3	C	S	P	4:4:1:1:	4:3:1:1:	4:2:2:1:	S-4:P-4:H-1:H-1:	C-4:C-3:O-1:O-1:	C-4:O-2:O-2:O-1:	C(SCOO)(PO3)(H)2	S(CHHP)(CCH)(O)2	P(CHHS)(OC)2(O)	C(SCOO)(PO3)(H)2	S(CHHP)(CCH)(O)2	P(CHHS)(OC)2(O)	114.5105	0.250	2	114.5105	0.062	2	114.5105	0.062	2	114.5105	0.062	2	114.8492	2.158	12	114.8492	2.158	12
490	952	992	0:SP3_SP3_SP3	C	S	P	4:4:1:1:	4:4:1:1:	4:2:2:1:	S-4:P-4:H-1:H-1:	C-4:C-4:O-1:O-1:	C-4:O-2:O-2:O-1:	C(SCOO)(PO3)(H)2	S(CHHP)(CH3)(O)2	P(CHHS)(OC)2(O)	C(SCOO)(PO3)(H)2	S(CHHP)(CH3)(O)2	P(CHHS)(OC)2(O)	114.8820	0.000	1	114.8820	0.000	1	114.4942	0.768	5	114.4942	0.768	5	114.8492	2.158	12	114.8492	2.158	12
490	952	992	0:SP3_SP3_SP3	C	S	P	4:4:1:1:	4:4:1:1:	4:2:2:1:	S-4:P-4:H-1:H-1:	C-4:C-4:O-1:O-1:	C-4:O-2:O-2:O-1:	C(SCOO)(PO3)(H)2	S(CHHP)(CHHS)(O)2	P(CHHS)(OC)2(O)	C(SCOO)(PO3)(H)2	S(CHHP)(CHHS)(O)2	P(CHHS)(OC)2(O)	115.2435	0.054	2	115.2435	0.003	2	114.4942	0.768	5	114.4942	0.768	5	114.8492	2.158	12	114.8492	2.158	12
490	952	992	0:SP3_SP3_SP3	C	S	P	4:4:1:1:	4:4:1:1:	4:2:2:1:	S-4:P-4:H-1:H-1:	C-4:C-4:O-1:O-1:	C-4:O-2:O-2:O-1:	C(SCOO)(PO3)(H)2	S(CHHP)2(O)2	P(CHHS)(OC)2(O)	C(SCOO)(PO3)(H)2	S(CHHP)2(O)2	P(CHHS)(OC)2(O)	113.5510	0.127	2	113.5510	0.016	2	114.4942	0.768	5	114.4942	0.768	5	114.8492	2.158	12	114.8492	2.158	12
490	952	992	0:SP3_SP3_SP3	C	S	P	4:4:4:4:	3:4:1:1:	3:3:4:1:	P-4:S-4:C-4:C-4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:C-4:S-1:	C(PC[6a]2S)(SC[6a]OO)(CH3)2	S(C[6a]C[6a]2)(CCCP)(O)2	P(C[6a]C[6a]2)2(CCCS)(S)	C(PC[6a]2S)(SC[6a]OO)(CH3)2	S(C[6a]C[6a]2)(CCCP)(O)2	P(C[6a]C[6a]2)2(CCCS)(S)	111.9670	0.000	1	111.9670	0.000	1	111.9670	0.000	1	111.9670	0.000	1	114.8492	2.158	12	114.8492	2.158	12
490	955	955	0:SP3_SP3_SP3	C	P[5]	P[5]	4:4:1:1:	2:2:4:1:	2:2:4:1:	P[5]-4:P[5]-4:H-1:H-1:	S[5]-2:S[5]-2:C-4:S-1:	S[5]-2:S[5]-2:C-4:S-1:	C(P[5]S[5]2S)2(H)2	P[5](S[5]C[5])2(CP[5]HH)(S)	P[5](S[5]C[5])2(CP[5]HH)(S)	C(P[5]S[5]2S)2(H)2	P[5](S[5]C[5])2(CP[5]HH)(S){4|H<1>}	P[5](S[5]C[5])2(CP[5]HH)(S){4|H<1>}	113.4370	0.000	1	113.4370	0.000	1	113.4370	0.000	1	113.4370	0.000	1	113.4370	0.000	1	113.4370	0.000	1
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:1:1:	3:3:4:	4:3:1:	N-3:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(NC[6a]2)(NCH)(H)2	N(C[6a]C[6a]2)2(CHHN)	N(CHHN)(CCO)(H)	C(NC[6a]2)(NCH)(H)2	N(C[6a]C[6a]2)2(CHHN)	N(CHHN)(CCO)(H)	113.3875	0.777	2	113.3875	0.604	2	113.3875	0.604	2	113.3875	0.604	2	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:1:1:	3:4:1:	3:4:1:	N-3:N-3:H-1:H-1:	C[5a]-3:C-4:H-1:	C[5a]-3:C-4:H-1:	C(NC[5a]H)2(H)2	N(C[5a]N[5a]S[5a])(CHHN)(H)	N(C[5a]N[5a]S[5a])(CHHN)(H)	C(NC[5a]H)2(H)2	N(C[5a]N[5a]S[5a])(CHHN)(H)	N(C[5a]N[5a]S[5a])(CHHN)(H)	114.5830	0.000	1	114.5830	0.000	1	114.5830	0.000	1	114.5740	0.000	2	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:1:1:	3:4:1:	3:4:1:	N-3:N-3:H-1:H-1:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)2(H)2	N(C[6a]C[6a]N[6a])(CHHN)(H)	N(C[6a]C[6a]N[6a])(CHHN)(H)	C(NC[6a]H)2(H)2	N(C[6a]C[6a]N[6a])(CHHN)(H)	N(C[6a]C[6a]N[6a])(CHHN)(H)	114.5650	0.000	1	114.5650	0.000	1	114.5650	0.000	1	114.5740	0.000	2	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:1:1:	3:4:3:	3:4:3:	N-3:N-3:H-1:H-1:	C[5a]-3:C-4:N-3:	C[5a]-3:C-4:N-3:	C(NC[5a]N)2(H)2	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	C(NC[5a]N)2(H)2	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	113.4380	0.588	2	113.4380	0.346	2	113.4380	0.346	2	113.4380	0.346	2	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:1:1:	3:4:4:	3:4:1:	N-3:N-3:H-1:H-1:	C-3:C-4:C-4:	C-3:C-4:H-1:	C(NCC)(NCH)(H)2	N(CC[6]O)(CHHN)(CH3)	N(CN[6]O)(CHHN)(H)	C(NCC)(NCH)(H)2	N(CC[6]O)(CHHN)(CH3)	N(CN[6]O)(CHHN)(H)	112.8700	0.950	2	112.8700	0.903	2	112.8700	0.903	2	112.8700	0.903	2	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:1:1:	3:4:4:	3:4:4:	N-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)2(H)2	N(C[6a]C[6a]2)(CHHN)2	N(C[6a]C[6a]2)(CHHN)2	C(NC[6a]C)2(H)2	N(C[6a]C[6a]2)(CHHN)2	N(C[6a]C[6a]2)(CHHN)2	118.4660	0.000	1	118.4660	0.000	1	115.6125	16.285	2	115.6125	16.285	2	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:1:1:	3:4:4:	3:4:4:	N-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)2(H)2	N(C[6a]C[6a]N[6a])(CHHN)(CH3)	N(C[6a]C[6a]N[6a])(CHHN)(CH3)	C(NC[6a]C)2(H)2	N(C[6a]C[6a]N[6a])(CHHN)(CH3)	N(C[6a]C[6a]N[6a])(CHHN)(CH3)	112.7590	0.000	1	112.7590	0.000	1	115.6125	16.285	2	115.6125	16.285	2	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:1:1:	3:4:4:	4:3:1:	N-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-4:	C-4:C-3:H-1:	C(NC[6a]C)(NCH)(H)2	N(C[6a]C[6a]2)(CHHN)2	N(CHHN)(CCO)(H)	C(NC[6a]C)(NCH)(H)2	N(C[6a]C[6a]2)(CHHN)2	N(CHHN)(CCO)(H)	113.6120	1.441	2	113.6120	2.077	2	113.6120	2.077	2	113.6120	2.077	2	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:1:1:	4:3:1:	4:3:1:	N-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(NCH)2(H)2	N(CHHN)(CCO)(H)	N(CHHN)(CCO)(H)	C(NCH)2(H)2	N(CHHN)(CCO)(H)	N(CHHN)(CCO)(H)	113.3230	0.000	1	113.3230	0.000	1	113.3230	0.000	1	113.3230	0.000	1	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:1:1:	4:3:4:	3:4:4:	N-3:N-3:H-1:H-1:	C-4:C[6a]-3:C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)2(H)2	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(CHHN)	C(NC[6a]C)2(H)2	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(CHHN)	112.5530	1.067	3	112.5530	1.137	3	112.5530	1.137	3	112.5530	1.137	3	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:1:1:	4:4:1:	4:4:1:	N-3:N-3:H-1:H-1:	S-4:C-4:H-1:	S-4:C-4:H-1:	C(NHS)2(H)2	N(SC[6a]OO)(CHHN)(H)	N(SC[6a]OO)(CHHN)(H)	C(NHS)2(H)2	N(SC[6a]OO)(CHHN)(H)	N(SC[6a]OO)(CHHN)(H)	116.3125	0.241	2	116.3125	0.058	2	116.3125	0.058	2	116.3125	0.058	2	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:1:1:	4:4:3:	4:3:1:	N-3:N-3:H-1:H-1:	C-4:C-4:C-3:	C-4:C-3:H-1:	C(NCC)(NCH)(H)2	N(CC[6a]HH)(CHHN)(CCO)	N(CHHN)(CNO)(H)	C(NCC)(NCH)(H)2	N(CC[6a]HH)(CHHN)(CCO)	N(CHHN)(CNO)(H)	112.7700	0.000	1	112.7700	0.000	1	113.1660	0.283	3	113.1660	0.283	3	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:1:1:	4:4:3:	4:3:1:	N-3:N-3:H-1:H-1:	C-4:C-4:C-3:	C-4:C-3:H-1:	C(NCC)(NCH)(H)2	N(CHHN)(CH3)(CCO)	N(CHHN)(CNO)(H)	C(NCC)(NCH)(H)2	N(CHHN)(CH3)(CCO)	N(CHHN)(CNO)(H)	113.3640	0.576	2	113.3640	0.331	2	113.1660	0.283	3	113.1660	0.283	3	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:1:1:	4:4:3:	4:4:3:	N-3:N-3:H-1:H-1:	C-4:C-4:N-3:	C-4:C-4:N-3:	C(NCN)2(H)2	N(CHHN)(CH3)(NOO)	N(CHHN)(CH3)(NOO)	C(NCN)2(H)2	N(CHHN)(CH3)(NOO)	N(CHHN)(CH3)(NOO)	114.5490	0.000	1	114.5490	0.000	1	112.1446	1.863	5	112.1446	1.863	5	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:1:1:	4:4:3:	4:4:3:	N-3:N-3:H-1:H-1:	C-4:C-4:N-3:	C-4:C-4:N-3:	C(NCN)2(H)2	N(CHHN)2(NOO)	N(CHHN)2(NOO)	C(NCN)2(H)2	N(CHHN)2(NOO)	N(CHHN)2(NOO)	111.5435	0.274	4	111.5435	0.075	4	112.1446	1.863	5	112.1446	1.863	5	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	3:4:1:	3:4:1:	C-3:N-3:N-3:H-1:	C[5a]-3:C-4:H-1:	C[5a]-3:C-4:H-1:	C(CC[6a]O)(NC[5a]H)2(H)	N(C[5a]C[5a]N[5a])(CCHN)(H)	N(C[5a]C[5a]N[5a])(CCHN)(H)	C(CC[6a]O)(NC[5a]H)2(H)	N(C[5a]C[5a]N[5a])(CCHN)(H)	N(C[5a]C[5a]N[5a])(CCHN)(H)	113.9260	0.000	1	113.9260	0.000	1	113.9260	0.000	1	110.7479	2.514	11	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	3:4:1:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C[5a]-3:C-4:H-1:	C[5a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[5a]H)2(H)	N(C[5a]N[5a]S[5a])(CC[6a]HN)(H)	N(C[5a]N[5a]S[5a])(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[5a]H)2(H)	N(C[5a]N[5a]S[5a])(CC[6a]HN)(H)	N(C[5a]N[5a]S[5a])(CC[6a]HN)(H)	109.4660	0.000	1	109.4660	0.000	1	109.4660	0.000	1	110.7479	2.514	11	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	3:4:1:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C[6a]-3:C-4:H-1:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)(NC[6]H)(H)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	N(C[6]C[6]N[6])(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(NC[6]H)(H)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	N(C[6]C[6]N[6])(CC[6a]HN)(H)	112.3220	0.000	1	112.3220	0.000	1	112.3220	0.000	1	110.7479	2.514	11	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	3:4:1:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)2(H)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NC[6a]H)2(H)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	109.0060	0.000	1	109.0060	0.000	1	110.3141	1.344	8	110.7479	2.514	11	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	3:4:1:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)2(H)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NC[6a]H)2(H)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	110.6760	0.000	2	110.6760	0.000	2	110.3141	1.344	8	110.7479	2.514	11	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	3:4:1:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)2(H)	N(C[6a]N[6a]2)(CC[6a]HN)(H)	N(C[6a]N[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NC[6a]H)2(H)	N(C[6a]N[6a]2)(CC[6a]HN)(H)	N(C[6a]N[6a]2)(CC[6a]HN)(H)	110.0210	0.000	1	110.0210	0.000	1	110.3141	1.344	8	110.7479	2.514	11	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	3:4:1:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	112.6720	0.000	1	112.6720	0.000	1	110.3141	1.344	8	110.7479	2.514	11	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	3:4:1:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	110.6610	0.000	1	110.6610	0.000	1	110.3141	1.344	8	110.7479	2.514	11	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	3:4:1:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	N(C[6a]N[6a]2)(CC[6a]HN)(H)	N(C[6a]N[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	N(C[6a]N[6a]2)(CC[6a]HN)(H)	N(C[6a]N[6a]2)(CC[6a]HN)(H)	109.4005	0.021	2	109.4005	0.000	2	110.3141	1.344	8	110.7479	2.514	11	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	3:4:1:	4:3:1:	N-3:C-3:N-3:H-1:	C[6a]-3:C-4:H-1:	C-4:C-3:H-1:	C(NC[6a]H)(COO)(NCH)(H)	N(C[6a]C[6a]2)(CCHN)(H)	N(CCHN)(COO)(H)	C(NC[6a]H)(COO)(NCH)(H)	N(C[6a]C[6a]2)(CCHN)(H)	N(CCHN)(COO)(H)	114.5370	0.000	1	114.5370	0.000	1	114.5370	0.000	1	114.5370	0.000	1	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	4:1:1:	4:1:1:	C-3:N-3:N-3:Br-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CNN)(NOO)2(Br)	N(CBrCN)(O)2	N(CBrCN)(O)2	C(CNN)(NOO)2(Br)	N(CBrCN)(O)2	N(CBrCN)(O)2	103.6360	0.000	1	103.6360	0.000	1	103.6360	0.000	1	105.3117	2.747	31	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	4:1:1:	4:1:1:	C-3:N-3:N-3:Cl-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CNN)(NOO)2(Cl)	N(CClCN)(O)2	N(CClCN)(O)2	C(CNN)(NOO)2(Cl)	N(CClCN)(O)2	N(CClCN)(O)2	103.6870	0.914	6	103.6870	0.835	6	103.6870	0.835	6	105.3117	2.747	31	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	4:1:1:	4:1:1:	C-3:N-3:N-3:H-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CNN)(NOO)2(H)	N(CCHN)(O)2	N(CCHN)(O)2	C(CNN)(NOO)2(H)	N(CCHN)(O)2	N(CCHN)(O)2	107.7725	0.148	2	107.7725	0.022	2	107.7725	0.022	2	105.3117	2.747	31	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	4:1:1:	4:1:1:	C[5]-3:N-3:N-3:F-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[5]N[5]2)(NOO)2(F)	N(CC[5]FN)(O)2	N(CC[5]FN)(O)2	C(C[5]N[5]2)(NOO)2(F)	N(CC[5]FN)(O)2	N(CC[5]FN)(O)2	103.3677	0.570	3	103.3677	0.325	3	103.3677	0.325	3	105.3117	2.747	31	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	4:1:1:	4:1:1:	C[5a]-3:N-3:N-3:Cl-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[5a]N[5a]2)(NOO)2(Cl)	N(CC[5a]ClN)(O)2	N(CC[5a]ClN)(O)2	C(C[5a]N[5a]2)(NOO)2(Cl)	N(CC[5a]ClN)(O)2	N(CC[5a]ClN)(O)2	104.6935	0.541	2	104.6935	0.293	2	104.6935	0.293	2	105.3117	2.747	31	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	4:1:1:	4:1:1:	C[5a]-3:N-3:N-3:F-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(NOO)2(F)	N(CC[5a]FN)(O)2	N(CC[5a]FN)(O)2	C(C[5a]C[5a]N[5a])(NOO)2(F)	N(CC[5a]FN)(O)2	N(CC[5a]FN)(O)2	105.9370	0.000	1	105.9370	0.000	1	105.3805	0.388	4	105.3117	2.747	31	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	4:1:1:	4:1:1:	C[5a]-3:N-3:N-3:F-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[5a]N[5a]2)(NOO)2(F)	N(CC[5a]FN)(O)2	N(CC[5a]FN)(O)2	C(C[5a]N[5a]2)(NOO)2(F)	N(CC[5a]FN)(O)2	N(CC[5a]FN)(O)2	105.1950	0.613	3	105.1950	0.376	3	105.3805	0.388	4	105.3117	2.747	31	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	4:1:1:	4:1:1:	C[5a]-3:N-3:N-3:H-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(NOO)2(H)	N(CC[5a]HN)(O)2	N(CC[5a]HN)(O)2	C(C[5a]C[5a]N[5a])(NOO)2(H)	N(CC[5a]HN)(O)2	N(CC[5a]HN)(O)2	107.2458	0.622	5	107.2458	0.387	5	107.2458	0.387	5	105.3117	2.747	31	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	4:1:1:	4:1:1:	C[6]-3:N-3:N-3:Cl-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[6]N[6]2)(NOO)2(Cl)	N(CC[6]ClN)(O)2	N(CC[6]ClN)(O)2	C(C[6]N[6]2)(NOO)2(Cl)	N(CC[6]ClN)(O)2	N(CC[6]ClN)(O)2	104.2585	0.251	2	104.2585	0.063	2	104.2585	0.063	2	105.3117	2.747	31	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	4:1:1:	4:1:1:	C[6]-3:N-3:N-3:H-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[6]N[6]2)(NOO)2(H)	N(CC[6]HN)(O)2	N(CC[6]HN)(O)2	C(C[6]N[6]2)(NOO)2(H)	N(CC[6]HN)(O)2	N(CC[6]HN)(O)2	106.8040	0.898	2	106.8040	0.806	2	106.8040	0.806	2	105.3117	2.747	31	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	4:1:1:	4:1:1:	N-3:N-3:N-3:Cl-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(NOO)3(Cl)	N(CClNN)(O)2	N(CClNN)(O)2	C(NOO)3(Cl)	N(CClNN)(O)2	N(CClNN)(O)2	106.4055	0.619	2	106.4055	0.383	2	106.4055	0.383	2	105.3117	2.747	31	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	4:1:1:	4:1:1:	N[5a]-3:N-3:N-3:H-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(N[5a]C[5a]N[5a])(NOO)2(H)	N(CN[5a]HN)(O)2	N(CN[5a]HN)(O)2	C(N[5a]C[5a]N[5a])(NOO)2(H)	N(CN[5a]HN)(O)2	N(CN[5a]HN)(O)2	105.5915	1.582	2	105.5915	2.502	2	105.5915	2.502	2	105.3117	2.747	31	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:N-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(NCH)2(H)	N(CC[6a]HN)(CCO)(H)	N(CC[6a]HN)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)2(H)	N(CC[6a]HN)(CCO)(H)	N(CC[6a]HN)(CNO)(H)	110.4660	0.000	1	110.4660	0.000	1	110.4660	0.000	1	110.4660	0.000	1	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:3:	4:1:1:	4:1:1:	C-3:N-3:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CHN)(NOO)3	N(CCNN)(O)2	N(CCNN)(O)2	C(CHN)(NOO)3	N(CCNN)(O)2	N(CCNN)(O)2	107.4513	0.977	3	107.4513	0.955	3	106.9102	1.065	5	106.9381	5.264	108	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:3:	4:1:1:	4:1:1:	C-3:N-3:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CNN)(NOO)3	N(CCNN)(O)2	N(CCNN)(O)2	C(CNN)(NOO)3	N(CCNN)(O)2	N(CCNN)(O)2	106.0985	0.394	2	106.0985	0.155	2	106.9102	1.065	5	106.9381	5.264	108	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:3:	4:1:1:	4:1:1:	C[5]-3:C-3:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[5]N[5]2)(CNN)(NOO)2	N(CC[5]CN)(O)2	N(CC[5]CN)(O)2	C(C[5]N[5]2)(CNN)(NOO)2	N(CC[5]CN)(O)2	N(CC[5]CN)(O)2	106.5810	0.000	1	106.5810	0.000	1	106.5810	0.000	1	106.9381	5.264	108	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:3:	4:1:1:	4:1:1:	C[5]-3:N-3:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[5]N[5]2)(NOO)3	N(CC[5]NN)(O)2	N(CC[5]NN)(O)2	C(C[5]N[5]2)(NOO)3	N(CC[5]NN)(O)2	N(CC[5]NN)(O)2	107.3815	3.487	21	107.3815	12.159	21	107.3815	12.159	21	106.9381	5.264	108	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:3:	4:1:1:	4:1:1:	C[5a]-3:N-3:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(NOO)3	N(CC[5a]NN)(O)2	N(CC[5a]NN)(O)2	C(C[5a]C[5a]N[5a])(NOO)3	N(CC[5a]NN)(O)2	N(CC[5a]NN)(O)2	106.3173	1.370	9	106.3173	1.876	9	106.5578	2.603	33	106.9381	5.264	108	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:3:	4:1:1:	4:1:1:	C[5a]-3:N-3:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[5a]N[5a]2)(NOO)3	N(CC[5a]NN)(O)2	N(CC[5a]NN)(O)2	C(C[5a]N[5a]2)(NOO)3	N(CC[5a]NN)(O)2	N(CC[5a]NN)(O)2	106.7559	1.960	18	106.7559	3.840	18	106.5578	2.603	33	106.9381	5.264	108	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:3:	4:1:1:	4:1:1:	C[5a]-3:N-3:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[5a]N[5a]O[5a])(NOO)3	N(CC[5a]NN)(O)2	N(CC[5a]NN)(O)2	C(C[5a]N[5a]O[5a])(NOO)3	N(CC[5a]NN)(O)2	N(CC[5a]NN)(O)2	106.3238	0.536	6	106.3238	0.287	6	106.5578	2.603	33	106.9381	5.264	108	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:3:	4:1:1:	4:1:1:	C[6]-3:N-3:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[6]N[6]2)(NOO)3	N(CC[6]NN)(O)2	N(CC[6]NN)(O)2	C(C[6]N[6]2)(NOO)3	N(CC[6]NN)(O)2	N(CC[6]NN)(O)2	106.0438	2.402	12	106.0438	5.770	12	106.0438	5.770	12	106.9381	5.264	108	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:3:	4:1:1:	4:1:1:	C[6a]-3:N-3:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[6a]C[6a]N[6a])(NOO)3	N(CC[6a]NN)(O)2	N(CC[6a]NN)(O)2	C(C[6a]C[6a]N[6a])(NOO)3	N(CC[6a]NN)(O)2	N(CC[6a]NN)(O)2	106.2733	2.701	3	106.2733	7.295	3	106.2733	7.295	3	106.9381	5.264	108	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:3:	4:1:1:	4:1:1:	N[5a]-3:N-3:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(N[5a]C[5a,5a]N[5a])(NOO)3	N(CN[5a]NN)(O)2	N(CN[5a]NN)(O)2	C(N[5a]C[5a,5a]N[5a])(NOO)3	N(CN[5a]NN)(O)2	N(CN[5a]NN)(O)2	107.9430	0.963	3	107.9430	0.928	3	107.4371	3.946	33	106.9381	5.264	108	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:3:3:	4:1:1:	4:1:1:	N[5a]-3:N-3:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(N[5a]C[5a]N[5a])(NOO)3	N(CN[5a]NN)(O)2	N(CN[5a]NN)(O)2	C(N[5a]C[5a]N[5a])(NOO)3	N(CN[5a]NN)(O)2	N(CN[5a]NN)(O)2	107.3865	2.064	30	107.3865	4.261	30	107.4371	3.946	33	106.9381	5.264	108	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:4:1:	3:4:1:	3:4:1:	N-3:N-3:C-4:H-1:	C[5a]-3:C-4:H-1:	C[5a]-3:C-4:H-1:	C(NC[5a]H)2(CHHO)(H)	N(C[5a]N[5a]S[5a])(CCHN)(H)	N(C[5a]N[5a]S[5a])(CCHN)(H)	C(NC[5a]H)2(CHHO)(H)	N(C[5a]N[5a]S[5a])(CCHN)(H)	N(C[5a]N[5a]S[5a])(CCHN)(H)	110.8720	0.000	1	110.8720	0.000	1	110.8720	0.000	1	111.7575	0.461	4	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:3:4:1:	3:4:1:	3:4:1:	N-3:N-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)2(CCl3)(H)	N(C[6a]C[6a]2)(CCHN)(H)	N(C[6a]C[6a]2)(CCHN)(H)	C(NC[6a]H)2(CCl3)(H)	N(C[6a]C[6a]2)(CCHN)(H)	N(C[6a]C[6a]2)(CCHN)(H)	112.0527	0.411	3	112.0527	0.169	3	112.0527	0.169	3	111.7575	0.461	4	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:4:3:3:	4:1:1:	4:1:1:	C[5a]-3:C-4:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[5a]C[5a]2)(CCHH)(NOO)2	N(CC[5a]CN)(O)2	N(CC[5a]CN)(O)2	C(C[5a]C[5a]2)(CCHH)(NOO)2	N(CC[5a]CN)(O)2	N(CC[5a]CN)(O)2	102.4660	0.000	1	102.4660	0.000	1	102.4660	0.000	1	104.7630	10.552	2	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	3:4:3:3:	4:1:1:	4:1:1:	N[5a]-3:C-4:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(N[5a]N[5a]2)(CHHO)(NOO)2	N(CN[5a]CN)(O)2	N(CN[5a]CN)(O)2	C(N[5a]N[5a]2)(CHHO)(NOO)2	N(CN[5a]CN)(O)2	N(CN[5a]CN)(O)2	107.0600	0.000	1	107.0600	0.000	1	107.0600	0.000	1	104.7630	10.552	2	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:N-3:N-3:H-1:	C-3:C-4:H-1:	C-4:C-3:H-1:	C(CCHH)(NCH)2(H)	N(CC[5]O)(CCHN)(H)	N(CCHN)(CNO)(H)	C(CCHH)(NCH)2(H)	N(CC[5]O)(CCHN)(H)	N(CCHN)(CNO)(H)	110.3560	0.000	1	110.3560	0.000	1	110.3560	0.000	1	110.3560	0.000	1	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	4:3:3:1:	4:1:1:	4:1:1:	C-4:N-3:N-3:F-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CHHN)(NOO)2(F)	N(CCFN)(O)2	N(CCFN)(O)2	C(CHHN)(NOO)2(F)	N(CCFN)(O)2	N(CCFN)(O)2	104.8900	0.785	3	104.8900	0.617	3	104.5679	0.633	14	104.5659	1.053	17	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	4:3:3:1:	4:1:1:	4:1:1:	C-4:N-3:N-3:F-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CHHO)(NOO)2(F)	N(CCFN)(O)2	N(CCFN)(O)2	C(CHHO)(NOO)2(F)	N(CCFN)(O)2	N(CCFN)(O)2	104.8997	0.564	6	104.8997	0.318	6	104.5679	0.633	14	104.5659	1.053	17	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	4:3:3:1:	4:1:1:	4:1:1:	C-4:N-3:N-3:F-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CN[5a]HH)(NOO)2(F)	N(CCFN)(O)2	N(CCFN)(O)2	C(CN[5a]HH)(NOO)2(F)	N(CCFN)(O)2	N(CCFN)(O)2	103.9766	0.820	5	103.9766	0.672	5	104.5679	0.633	14	104.5659	1.053	17	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	4:3:3:1:	4:1:1:	4:1:1:	C-4:N-3:N-3:H-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CHHN)(NOO)2(H)	N(CCHN)(O)2	N(CCHN)(O)2	C(CHHN)(NOO)2(H)	N(CCHN)(O)2	N(CCHN)(O)2	106.9420	0.000	1	106.9420	0.000	1	106.9420	0.000	1	104.5659	1.053	17	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	4:3:3:1:	4:1:1:	4:1:1:	C[5]-4:N-3:N-3:F-1:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[5]C[5]O[5]H)(NOO)2(F)	N(CC[5]FN)(O)2	N(CC[5]FN)(O)2	C(C[5]C[5]O[5]H)(NOO)2(F)	N(CC[5]FN)(O)2	N(CC[5]FN)(O)2	103.3635	0.284	2	103.3635	0.080	2	103.3635	0.080	2	104.5659	1.053	17	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	4:3:3:3:	4:1:1:	4:1:1:	C-4:N-3:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CCHH)(NOO)3	N(CCNN)(O)2	N(CCNN)(O)2	C(CCHH)(NOO)3	N(CCNN)(O)2	N(CCNN)(O)2	105.9272	1.324	36	105.9272	1.753	36	106.6103	1.325	144	106.6056	1.493	147	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	4:3:3:3:	4:1:1:	4:1:1:	C-4:N-3:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CHHN)(NOO)3	N(CCNN)(O)2	N(CCNN)(O)2	C(CHHN)(NOO)3	N(CCNN)(O)2	N(CCNN)(O)2	106.7426	1.098	66	106.7426	1.206	66	106.6103	1.325	144	106.6056	1.493	147	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	4:3:3:3:	4:1:1:	4:1:1:	C-4:N-3:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CHHO)(NOO)3	N(CCNN)(O)2	N(CCNN)(O)2	C(CHHO)(NOO)3	N(CCNN)(O)2	N(CCNN)(O)2	107.0134	0.780	39	107.0134	0.608	39	106.6103	1.325	144	106.6056	1.493	147	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	4:3:3:3:	4:1:1:	4:1:1:	C-4:N-3:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CN[5a]HH)(NOO)3	N(CCNN)(O)2	N(CCNN)(O)2	C(CN[5a]HH)(NOO)3	N(CCNN)(O)2	N(CCNN)(O)2	106.6547	1.071	3	106.6547	1.147	3	106.6103	1.325	144	106.6056	1.493	147	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	4:3:3:3:	4:1:1:	4:1:1:	C[6]-4:N-3:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]2H)(NOO)3	N(CC[6]NN)(O)2	N(CC[6]NN)(O)2	C(C[6]C[6,6a]2H)(NOO)3	N(CC[6]NN)(O)2	N(CC[6]NN)(O)2	106.3827	3.765	3	106.3827	14.175	3	106.3827	14.175	3	106.6056	1.493	147	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	4:3:3:3:	4:3:3:	4:1:1:	C-4:C-3:N-3:N-3:	C-4:C-3:N-3:	C-4:O-1:O-1:	C(CH3)(COO)(NCN)(NOO)	N(CCCN)(COO)(NCH)	N(CCCN)(O)2	C(CH3)(COO)(NCN)(NOO)	N(CCCN)(COO)(NCH)	N(CCCN)(O)2	109.1690	0.000	1	109.1690	0.000	1	109.1690	0.000	1	109.1690	0.000	1	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	4:4:3:3:	4:1:1:	4:1:1:	C-4:C-4:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CHHN)2(NOO)2	N(CCCN)(O)2	N(CCCN)(O)2	C(CHHN)2(NOO)2	N(CCCN)(O)2	N(CCCN)(O)2	101.0271	1.820	2	101.0271	3.312	2	103.4980	4.438	6	103.4980	4.438	6	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	4:4:3:3:	4:1:1:	4:1:1:	C-4:C-4:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CHHO)(CH3)(NOO)2	N(CCCN)(O)2	N(CCCN)(O)2	C(CHHO)(CH3)(NOO)2	N(CCCN)(O)2	N(CCCN)(O)2	104.7980	0.707	2	104.7980	0.500	2	103.4980	4.438	6	103.4980	4.438	6	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP2	C	N	N	4:4:3:3:	4:1:1:	4:1:1:	C-4:C-4:N-3:N-3:	C-4:O-1:O-1:	C-4:O-1:O-1:	C(CHHO)2(NOO)2	N(CCCN)(O)2	N(CCCN)(O)2	C(CHHO)2(NOO)2	N(CCCN)(O)2	N(CCCN)(O)2	104.6690	0.212	2	104.6690	0.045	2	103.4980	4.438	6	103.4980	4.438	6	107.1734	7.666	356	107.1734	7.666	356
490	956	956	0:SP3_SP2_SP3	C	N	N	3:3:1:1:	3:4:1:	3:4:1:	N-3:N-3:H-1:H-1:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)2(H)2	N(C[6a]C[6a]N[6a])(CHHN)(H)	N(C[6a]C[6a]N[6a])(CHHN)(H)	C(NC[6a]H)2(H)2	N(C[6a]C[6a]N[6a])(CHHN)(H)	N(C[6a]C[6a]N[6a])(CHHN)(H)	115.8960	0.000	1	115.8960	0.000	1	115.8960	0.000	1	115.8960	0.000	1	114.6009	7.677	27	114.6009	7.677	27
490	956	956	0:SP3_SP2_SP3	C	N	N	3:3:1:1:	3:4:4:	4:3:4:	N-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-4:	S-4:N-3:C-4:	C(NC[6a]C)(NNS)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CHHN)	N(SC[6a]OO)(NC[6a]C)(CHHN)	C(NC[6a]C)(NNS)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CHHN)	N(SC[6a]OO)(NC[6a]C)(CHHN)	108.0580	0.000	1	108.0580	0.000	1	108.0580	0.000	1	108.0580	0.000	1	114.6009	7.677	27	114.6009	7.677	27
490	956	956	0:SP3_SP2_SP3	C	N	N	3:3:1:1:	4:4:1:	4:4:1:	N-3:N-3:H-1:H-1:	C-4:S-4:H-1:	C-4:S-4:H-1:	C(NHS)2(H)2	N(CHHN)(SO3)(H)	N(CHHN)(SO3)(H)	C(NHS)2(H)2	N(CHHN)(SO3)(H)	N(CHHN)(SO3)(H)	114.9850	0.000	1	114.9850	0.000	1	114.9850	0.000	1	114.9850	0.000	1	114.6009	7.677	27	114.6009	7.677	27
490	956	956	0:SP3_SP2_SP3	C	N	N	3:3:1:1:	4:4:3:	4:4:3:	N-3:N-3:H-1:H-1:	C-4:C-4:N-3:	C-4:C-4:N-3:	C(NCN)2(H)2	N(CHHN)2(NOO)	N(CHHN)2(NOO)	C(NCN)2(H)2	N(CHHN)2(NOO)	N(CHHN)2(NOO)	112.2871	1.483	8	112.2871	2.200	8	112.2871	2.200	8	112.2871	2.200	8	114.6009	7.677	27	114.6009	7.677	27
490	956	956	0:SP3_SP2_SP3	C	N	N	3:3:1:1:	4:4:3:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:C-4:C-3:	C-4:C-4:C-4:	C(NCC)2(H)2	N(CHHN)(CH3)(CCO)	N(CCCH)(CHHN)2	C(NCC)2(H)2	N(CHHN)(CH3)(CCO)	N(CCCH)(CHHN)2	116.8867	0.446	10	116.8867	0.199	10	116.8292	0.192	12	116.8292	0.192	12	114.6009	7.677	27	114.6009	7.677	27
490	956	956	0:SP3_SP2_SP3	C	N	N	3:3:1:1:	4:4:3:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:C-4:C-3:	C-4:C-4:C-4:	C(NCC)2(H)2	N(CHHN)(CH3)(CCO)	N(CCHH)(CHHN)2	C(NCC)2(H)2	N(CHHN)(CH3)(CCO)	N(CCHH)(CHHN)2	116.5415	0.346	2	116.5415	0.120	2	116.8292	0.192	12	116.8292	0.192	12	114.6009	7.677	27	114.6009	7.677	27
490	956	956	0:SP3_SP2_SP3	C	N	N	3:3:1:1:	4:4:4:	4:4:2:	N-3:N-3:H-1:H-1:	C-4:C-4:C-4:	C-4:P-4:N-2:	C(NCC)(NNP)(H)2	N(CC[6a]HH)(CHHN)(CH3)	N(CHHN)(PCCN)(NC)	C(NCC)(NNP)(H)2	N(CC[6a]HH)(CHHN)(CH3)	N(CHHN)(PCCN)(NC)	113.3970	0.000	1	113.3970	0.000	1	114.9385	4.752	2	114.9385	4.752	2	114.6009	7.677	27	114.6009	7.677	27
490	956	956	0:SP3_SP2_SP3	C	N	N	3:3:1:1:	4:4:4:	4:4:2:	N-3:N-3:H-1:H-1:	C-4:C-4:C-4:	C-4:P-4:N-2:	C(NCC)(NNP)(H)2	N(CC[6a]HH)(CHHN)(CH3)	N(CHHN)(PCCN)(NN)	C(NCC)(NNP)(H)2	N(CC[6a]HH)(CHHN)(CH3)	N(CHHN)(PCCN)(NN)	116.4800	0.000	1	116.4800	0.000	1	114.9385	4.752	2	114.9385	4.752	2	114.6009	7.677	27	114.6009	7.677	27
490	956	956	0:SP3_SP2_SP3	C	N	N	3:3:3:1:	4:4:1:	3:4:1:	C-3:N-3:N-3:H-1:	C-4:C-4:H-1:	C-3:C-4:H-1:	C(COO)(NCH)2(H)	N(CC[6a]CH)(CCHN)(H)	N(CC[6a]O)(CCHN)(H)	C(COO)(NCH)2(H)	N(CC[6a]CH)(CCHN)(H)	N(CC[6a]O)(CCHN)(H)	115.8900	0.000	1	115.8900	0.000	1	115.8900	0.000	1	115.8900	0.000	1	114.6009	7.677	27	114.6009	7.677	27
490	956	956	0:SP3_SP2_SP3	C	N	N	3:3:4:1:	3:4:1:	3:4:1:	N-3:N-3:C-4:H-1:	C[5a]-3:C-4:H-1:	C[5a]-3:C-4:H-1:	C(NC[5a]H)2(CCHO)(H)	N(C[5a]N[5a]S[5a])(CCHN)(H)	N(C[5a]N[5a]S[5a])(CCHN)(H)	C(NC[5a]H)2(CCHO)(H)	N(C[5a]N[5a]S[5a])(CCHN)(H)	N(C[5a]N[5a]S[5a])(CCHN)(H)	109.2700	0.000	1	109.2700	0.000	1	109.2700	0.000	1	109.2700	0.000	1	114.6009	7.677	27	114.6009	7.677	27
490	956	956	0:SP3_SP3_SP3	C	N	N	3:3:1:1:	3:4:4:	4:3:4:	N-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-4:	S-4:N-3:C-4:	C(NC[6a]C)(NNS)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CHHN)	N(SC[6a]OO)(NC[6a]C)(CHHN)	C(NC[6a]C)(NNS)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(CHHN)	N(SC[6a]OO)(NC[6a]C)(CHHN)	108.8015	0.380	2	108.8015	0.144	2	108.8015	0.144	2	108.8015	0.144	2	114.7204	21.232	35	114.7204	21.232	35
490	956	956	0:SP3_SP3_SP3	C	N	N	3:3:1:1:	4:3:1:	4:3:1:	N-3:N-3:H-1:H-1:	C-4:N-3:H-1:	C-4:N-3:H-1:	C(NHN)2(H)2	N(CHHN)(NCH)(H)	N(CHHN)(NCH)(H)	C(NHN)2(H)2	N(CHHN)(NCH)(H)	N(CHHN)(NCH)(H)	115.6230	0.000	1	115.6230	0.000	1	115.6230	0.000	1	115.6230	0.000	1	114.7204	21.232	35	114.7204	21.232	35
490	956	956	0:SP3_SP3_SP3	C	N	N	3:3:1:1:	4:4:3:	4:4:3:	N-3:N-3:H-1:H-1:	C-4:C-4:N-3:	C-4:C-4:N-3:	C(NCN)2(H)2	N(CHHN)2(NOO)	N(CHHN)2(NOO)	C(NCN)2(H)2	N(CHHN)2(NOO)	N(CHHN)2(NOO)	112.2445	1.925	4	112.2445	3.705	4	112.2445	3.705	4	112.2445	3.705	4	114.7204	21.232	35	114.7204	21.232	35
490	956	956	0:SP3_SP3_SP3	C	N	N	3:3:1:1:	4:4:4:	3:4:1:	N-3:N-3:H-1:H-1:	C-4:C-4:C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CHHN)	N(C[6a]C[6a]2)(CHHN)(H)	C(NC[6a]H)(NCC)(H)2	N(CC[6a]HH)(CCHH)(CHHN)	N(C[6a]C[6a]2)(CHHN)(H)	114.6680	0.000	1	114.6680	0.000	1	114.6680	0.000	1	114.6680	0.000	1	114.7204	21.232	35	114.7204	21.232	35
490	956	956	0:SP3_SP3_SP3	C	N	N	3:3:1:1:	4:4:4:	4:4:4:	N-3:N-3:F-1:F-1:	C-4:C-4:C-4:	C-4:C-4:C-4:	C(NCC)2(F)2	N(CFFN)(CH3)2	N(CFFN)(CH3)2	C(NCC)2(F)2	N(CFFN)(CH3)2	N(CFFN)(CH3)2	114.3870	0.000	1	114.3870	0.000	1	114.3870	0.000	1	115.5918	27.472	21	114.7204	21.232	35	114.7204	21.232	35
490	956	956	0:SP3_SP3_SP3	C	N	N	3:3:1:1:	4:4:4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:C-4:C-4:	C-4:C-4:C-4:	C(NCC)2(H)2	N(CCCH)(CHHN)2	N(CCCH)(CHHN)2	C(NCC)2(H)2	N(CCCH)(CHHN)2	N(CCCH)(CHHN)2	116.2293	0.535	6	116.2293	0.286	6	116.5492	13.447	19	115.5918	27.472	21	114.7204	21.232	35	114.7204	21.232	35
490	956	956	0:SP3_SP3_SP3	C	N	N	3:3:1:1:	4:4:4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:C-4:C-4:	C-4:C-4:C-4:	C(NCC)2(H)2	N(CCHH)(CHHN)2	N(CCHH)(CHHN)2	C(NCC)2(H)2	N(CCHH)(CHHN)2	N(CCHH)(CHHN)2	118.5671	1.090	10	118.5671	1.187	10	116.5492	13.447	19	115.5918	27.472	21	114.7204	21.232	35	114.7204	21.232	35
490	956	956	0:SP3_SP3_SP3	C	N	N	3:3:1:1:	4:4:4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:C-4:C-4:	C-4:C-4:C-4:	C(NCC)2(H)2	N(CCHH)2(CHHN)	N(CCHH)2(CHHN)	C(NCC)2(H)2	N(CCHH)2(CHHN)	N(CCHH)2(CHHN)	107.9210	0.000	1	107.9210	0.000	1	116.5492	13.447	19	115.5918	27.472	21	114.7204	21.232	35	114.7204	21.232	35
490	956	956	0:SP3_SP3_SP3	C	N	N	3:3:1:1:	4:4:4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:C-4:C-4:	C-4:C-4:C-4:	C(NCC)2(H)2	N(CC[5a]C[6a]H)(CC[6a]HH)(CHHN)	N(CC[5a]HH)(CC[6a]HH)(CHHN)	C(NCC)2(H)2	N(CC[5a]C[6a]H)(CC[6a]HH)(CHHN)	N(CC[5a]HH)(CC[6a]HH)(CHHN)	117.5540	0.000	1	117.5540	0.000	1	116.5492	13.447	19	115.5918	27.472	21	114.7204	21.232	35	114.7204	21.232	35
490	956	956	0:SP3_SP3_SP3	C	N	N	3:3:1:1:	4:4:4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:C-4:C-4:	C-4:C-4:C-4:	C(NCC)2(H)2	N(CSiHH)(CHHN)(CH3)	N(CHHN)2(CH3)	C(NCC)2(H)2	N(CSiHH)(CHHN)(CH3)	N(CHHN)2(CH3)	105.9120	0.000	1	105.9120	0.000	1	116.5492	13.447	19	115.5918	27.472	21	114.7204	21.232	35	114.7204	21.232	35
490	956	956	0:SP3_SP3_SP3	C	N	N	3:3:1:1:	4:4:4:	4:4:4:	N-3:N-3:H-1:H-1:	Si-4:C-4:C-4:	C-4:C-4:C-4:	C(NSiC)(NCC)(H)2	N(SiCl2C)(CHHN)(CH3)	N(CHHN)2(CH3)	C(NSiC)(NCC)(H)2	N(SiCl2C)(CHHN)(CH3)	N(CHHN)2(CH3)	98.6062	0.000	1	98.6062	0.000	1	98.6062	0.000	1	115.5918	27.472	21	114.7204	21.232	35	114.7204	21.232	35
490	956	956	0:SP3_SP3_SP3	C	N	N	3:3:3:1:	3:4:1:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	113.1370	0.000	1	113.1370	0.000	1	113.1370	0.000	1	113.1370	0.000	1	114.7204	21.232	35	114.7204	21.232	35
490	956	956	0:SP3_SP3_SP3	C	N	N	3:3:3:1:	4:3:1:	4:3:1:	C[6]-3:N-3:N-3:H-1:	C-4:N-3:H-1:	C-4:N-3:H-1:	C(C[6]C[6]N[6])(NHN)2(H)	N(CC[6]HN)(NNiC)(H)	N(CC[6]HN)(NNiC)(H)	C(C[6]C[6]N[6])(NHN)2(H)	N(CC[6]HN)(NNiC)(H)	N(CC[6]HN)(NNiC)(H)	112.5490	0.000	1	112.5490	0.000	1	112.5490	0.000	1	112.5490	0.000	1	114.7204	21.232	35	114.7204	21.232	35
490	956	956	0:SP3_SP3_SP3	C	N	N	3:3:4:1:	4:4:4:	4:4:4:	N-3:N-3:C-4:H-1:	C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)2(CCHH)(H)	N(C[5]C[5]2Fe)(CCHH)(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CCHN)	C(NC[5]C)2(CCHH)(H)	N(C[5]C[5]2Fe)(CCHH)(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CCHN)	118.2830	0.000	1	118.2830	0.000	1	117.9457	0.182	3	117.9457	0.182	3	114.7204	21.232	35	114.7204	21.232	35
490	956	956	0:SP3_SP3_SP3	C	N	N	3:3:4:1:	4:4:4:	4:4:4:	N-3:N-3:C-4:H-1:	C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)2(CCl2H)(H)	N(C[5]C[5]2Fe)(CCHH)(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CCHN)	C(NC[5]C)2(CCl2H)(H)	N(C[5]C[5]2Fe)(CCHH)(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CCHN)	117.7770	0.440	2	117.7770	0.193	2	117.9457	0.182	3	117.9457	0.182	3	114.7204	21.232	35	114.7204	21.232	35
490	956	956	0:SP3_SP3_SP3	C	N	N	3:3:4:4:	3:4:1:	3:4:1:	N-3:N-3:C-4:C-4:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)2(CH3)2	N(C[6a]C[5,6a]C[6a])(CCCN)(H)	N(C[6a]C[5,6a]C[6a])(CCCN)(H)	C(NC[6a]H)2(CH3)2	N(C[6a]C[5,6a]C[6a])(CCCN)(H)	N(C[6a]C[5,6a]C[6a])(CCCN)(H)	111.3930	0.000	1	111.3930	0.000	1	111.3930	0.000	1	111.3930	0.000	1	114.7204	21.232	35	114.7204	21.232	35
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:3:4:	4:2:	N-3:C-2:H-1:H-1:	C[6a]-3:C-3:C-4:	C-4:C-2:	C(NC[6a]C)(CC)(H)2	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	C(CHHN)(CH)	C(NC[6a]C)(CC)(H)2	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	C(CHHN)(CH)	112.6765	0.011	2	112.6765	0.000	2	112.6765	0.000	2	111.7297	1.217	4	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:3:4:	4:2:	N-3:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:	C(NC[6a]2)(CC)(H)2	N(C[6a]C[6a]2)2(CCHH)	C(CHHN)(CH)	C(NC[6a]2)(CC)(H)2	N(C[6a]C[6a]2)2(CCHH)	C(CHHN)(CH)	110.7830	0.255	2	110.7830	0.065	2	110.7830	0.065	2	111.7297	1.217	4	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:1:	4:1:	N-3:C-2:H-1:H-1:	C-3:C-4:H-1:	C-4:N-1:	C(NCH)(CN)(H)2	N(CC[6a]O)(CCHH)(H)	C(CHHN)(N)	C(NCH)(CN)(H)2	N(CC[6a]O)(CCHH)(H)	C(CHHN)(N)	112.0960	0.000	1	112.0960	0.000	1	112.0960	0.000	1	112.6835	0.690	2	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:1:	4:1:	N-3:C-2:H-1:H-1:	C[6a]-3:C-4:H-1:	C-4:N-1:	C(NC[6a]H)(CN)(H)2	N(C[6a]C[6a]2)(CCHH)(H)	C(CHHN)(N)	C(NC[6a]H)(CN)(H)2	N(C[6a]C[6a]2)(CCHH)(H)	C(CHHN)(N)	113.2710	0.000	1	113.2710	0.000	1	113.2710	0.000	1	112.6835	0.690	2	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:1:	4:2:	N-3:C-2:H-1:H-1:	C-3:C-4:H-1:	C-4:C-2:	C(NCH)(CC)(H)2	N(CC[3x6]O)(CCHH)(H)	C(CHHN)(CH)	C(NCH)(CC)(H)2	N(CC[3x6]O)(CCHH)(H)	C(CHHN)(CH)	110.6520	0.000	1	110.6520	0.000	1	111.8620	1.025	7	112.3059	1.255	14	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:1:	4:2:	N-3:C-2:H-1:H-1:	C-3:C-4:H-1:	C-4:C-2:	C(NCH)(CC)(H)2	N(CC[5]O)(CCHH)(H)	C(CHHN)(CH)	C(NCH)(CC)(H)2	N(CC[5]O)(CCHH)(H)	C(CHHN)(CH)	112.3390	0.000	1	112.3390	0.000	1	111.8620	1.025	7	112.3059	1.255	14	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:1:	4:2:	N-3:C-2:H-1:H-1:	C-3:C-4:H-1:	C-4:C-2:	C(NCH)(CC)(H)2	N(CC[6]C)(CCHH)(H)	C(CHHN)(CH)	C(NCH)(CC)(H)2	N(CC[6]C)(CCHH)(H)	C(CHHN)(CH)	110.2960	0.000	1	110.2960	0.000	1	111.8620	1.025	7	112.3059	1.255	14	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:1:	4:2:	N-3:C-2:H-1:H-1:	C-3:C-4:H-1:	C-4:C-2:	C(NCH)(CC)(H)2	N(CC[6]O)(CCHH)(H)	C(CHHN)(CH)	C(NCH)(CC)(H)2	N(CC[6]O)(CCHH)(H)	C(CHHN)(CH)	112.8510	0.000	1	112.8510	0.000	1	111.8620	1.025	7	112.3059	1.255	14	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:1:	4:2:	N-3:C-2:H-1:H-1:	C-3:C-4:H-1:	C-4:C-2:	C(NCH)(CC)(H)2	N(CC[6a]O)(CCHH)(H)	C(CHHN)(CC)	C(NCH)(CC)(H)2	N(CC[6a]O)(CCHH)(H)	C(CHHN)(CC)	112.1505	0.571	2	112.1505	0.326	2	111.8620	1.025	7	112.3059	1.255	14	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:1:	4:2:	N-3:C-2:H-1:H-1:	C-3:C-4:H-1:	C-4:C-2:	C(NCH)(CC)(H)2	N(CC[6a]O)(CCHH)(H)	C(CHHN)(CH)	C(NCH)(CC)(H)2	N(CC[6a]O)(CCHH)(H)	C(CHHN)(CH)	112.5950	0.000	1	112.5950	0.000	1	111.8620	1.025	7	112.3059	1.255	14	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:1:	4:2:	N-3:C-2:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:C-2:	C(NC[5]H)(CC)(H)2	N(C[5]N[5]O[5])(CCHH)(H)	C(CHHN)(CH)	C(NC[5]H)(CC)(H)2	N(C[5]N[5]O[5])(CCHH)(H)	C(CHHN)(CH)	111.1110	0.000	1	111.1110	0.000	1	111.1110	0.000	1	112.3059	1.255	14	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:1:	4:2:	N-3:C-2:H-1:H-1:	C[5a]-3:C-4:H-1:	C-4:C-2:	C(NC[5a]H)(CC)(H)2	N(C[5a]N[5a]S[5a])(CCHH)(H)	C(CHHN)(CH)	C(NC[5a]H)(CC)(H)2	N(C[5a]N[5a]S[5a])(CCHH)(H)	C(CHHN)(CH)	113.4460	0.000	1	113.4460	0.000	1	113.4460	0.000	1	112.3059	1.255	14	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:1:	4:2:	N-3:C-2:H-1:H-1:	C[6]-3:C-4:H-1:	C-4:C-2:	C(NC[6]H)(CC)(H)2	N(C[6]C[5a,6]2)(CCHH)(H)	C(CHHN)(CH)	C(NC[6]H)(CC)(H)2	N(C[6]C[5a,6]2)(CCHH)(H)	C(CHHN)(CH)	112.7785	0.875	2	112.7785	0.765	2	112.7785	0.765	2	112.3059	1.255	14	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:1:	4:2:	N-3:C-2:H-1:H-1:	C[6a]-3:C-4:H-1:	C-4:C-2:	C(NC[6a]H)(CC)(H)2	N(C[6a]C[6a]2)(CCHH)(H)	C(CHHN)(CH)	C(NC[6a]H)(CC)(H)2	N(C[6a]C[6a]2)(CCHH)(H)	C(CHHN)(CH)	112.7490	1.639	2	112.7490	2.687	2	113.0447	1.606	3	112.3059	1.255	14	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:1:	4:2:	N-3:C-2:H-1:H-1:	C[6a]-3:C-4:H-1:	C-4:C-2:	C(NC[6a]H)(CC)(H)2	N(C[6a]N[6a]2)(CCHH)(H)	C(CHHN)(CH)	C(NC[6a]H)(CC)(H)2	N(C[6a]N[6a]2)(CCHH)(H)	C(CHHN)(CH)	113.6360	0.000	1	113.6360	0.000	1	113.0447	1.606	3	112.3059	1.255	14	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:3:	4:2:	N-3:C-2:H-1:H-1:	C[5a]-3:C-4:C-3:	C-4:C-2:	C(NC[5a]C)(CC)(H)2	N(C[5a]N[5a]2)(CCHH)(CCO)	C(CHHN)(CH)	C(NC[5a]C)(CC)(H)2	N(C[5a]N[5a]2)(CCHH)(CCO)	C(CHHN)(CH)	110.6050	0.000	1	110.6050	0.000	1	110.6050	0.000	1	112.3462	0.928	6	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:3:	4:2:	N-3:C-2:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:C-2:	C(NC[6a]C)(CC)(H)2	N(C[6a]C[6a]2)(CCHH)(CCO)	C(CHHN)(CH)	C(NC[6a]C)(CC)(H)2	N(C[6a]C[6a]2)(CCHH)(CCO)	C(CHHN)(CH)	112.6944	0.501	5	112.6944	0.251	5	112.6944	0.251	5	112.3462	0.928	6	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:4:	4:2:	N-3:C-2:H-1:H-1:	C[6a]-3:C-4:C-4:	C-4:C-2:	C(NC[6a]C)(CC)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(CHHN)(CH)	C(NC[6a]C)(CC)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(CHHN)(CH)	113.4780	1.202	7	113.4780	1.445	7	113.4098	1.102	9	113.6280	1.456	10	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:4:	4:2:	N-3:C-2:H-1:H-1:	C[6a]-3:C-4:C-4:	C-4:C-2:	C(NC[6a]C)(CC)(H)2	N(C[6a]C[6a]2)(CC[5a]HH)(CCHH)	C(CHHN)(CH)	C(NC[6a]C)(CC)(H)2	N(C[6a]C[6a]2)(CC[5a]HH)(CCHH)	C(CHHN)(CH)	113.1710	0.000	2	113.1710	0.000	2	113.4098	1.102	9	113.6280	1.456	10	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	3:4:4:	4:2:	N-3:C-2:H-1:H-1:	C[6a]-3:S-4:C-4:	C-4:C-2:	C(NC[6a]S)(CC)(H)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(CHHN)(CAu)	C(NC[6a]S)(CC)(H)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(CHHN)(CAu)	115.5920	0.000	1	115.5920	0.000	1	115.5920	0.000	1	113.6280	1.456	10	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	4:3:1:	4:1:	N-3:C-2:H-1:H-1:	C-4:C-3:H-1:	C-4:N-1:	C(NCH)(CN)(H)2	N(CCHH)(COO)(H)	C(CHHN)(N)	C(NCH)(CN)(H)2	N(CCHH)(COO)(H)	C(CHHN)(N)	112.5010	0.000	1	112.5010	0.000	1	112.5010	0.000	1	112.5010	0.000	1	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	4:3:1:	4:2:	N-3:C-2:H-1:H-1:	C-4:C-3:H-1:	C-4:C-2:	C(NCH)(CC)(H)2	N(CCHH)(CCO)(H)	C(CHHN)(CC)	C(NCH)(CC)(H)2	N(CCHH)(CCO)(H)	C(CHHN)(CC)	113.8833	0.643	6	113.8833	0.413	6	113.1616	0.667	16	113.1616	0.667	16	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	4:3:1:	4:2:	N-3:C-2:H-1:H-1:	C-4:C-3:H-1:	C-4:C-2:	C(NCH)(CC)(H)2	N(CCHH)(CCO)(H)	C(CHHN)(CH)	C(NCH)(CC)(H)2	N(CCHH)(CCO)(H)	C(CHHN)(CH)	112.9523	0.584	6	112.9523	0.341	6	113.1616	0.667	16	113.1616	0.667	16	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	4:3:1:	4:2:	N-3:C-2:H-1:H-1:	C-4:C-3:H-1:	C-4:C-2:	C(NCH)(CC)(H)2	N(CCHH)(COO)(H)	C(CHHN)(CC)	C(NCH)(CC)(H)2	N(CCHH)(COO)(H)	C(CHHN)(CC)	112.3928	0.400	4	112.3928	0.160	4	113.1616	0.667	16	113.1616	0.667	16	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	4:4:1:	4:2:	N-3:C-2:H-1:H-1:	S-4:C-4:H-1:	C-4:C-2:	C(NHS)(CC)(H)2	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(CC)	C(NHS)(CC)(H)2	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(CC)	111.0970	0.000	1	111.0970	0.000	1	111.0970	0.000	1	111.0970	0.000	1	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	4:4:2:	4:1:	N-3:C-2:H-1:H-1:	C-4:C-4:N-2:	C-4:N-1:	C(NCN)(CN)(H)2	N(CCHH)2(NO)	C(CHHN)(N)	C(NCN)(CN)(H)2	N(CCHH)2(NO)	C(CHHN)(N)	112.3920	0.598	2	112.3920	0.358	2	112.3920	0.358	2	112.3920	0.358	2	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	4:4:2:	4:2:	N-3:C-2:H-1:H-1:	S-4:C-4:N-2:	C-4:C-2:	C(NNS)(CC)(H)2	N(SC[6a]OO)(CCHH)(NC)	C(CHHN)(CC)	C(NNS)(CC)(H)2	N(SC[6a]OO)(CCHH)(NC)	C(CHHN)(CC)	113.1705	0.781	2	113.1705	0.611	2	113.1705	0.611	2	113.1705	0.611	2	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	4:4:3:	4:2:	N-3:C-2:H-1:H-1:	C-4:C-4:C-3:	C-4:C-2:	C(NCC)(CC)(H)2	N(CCHH)2(CCO)	C(CHHN)(CH)	C(NCC)(CC)(H)2	N(CCHH)2(CCO)	C(CHHN)(CH)	112.0491	0.935	18	112.0491	0.874	18	112.0491	0.874	18	112.0491	0.874	18	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	4:4:4:	4:2:	N-3:C-2:H-1:H-1:	C-4:C-4:S-4:	C-4:C-2:	C(NCS)(CC)(H)2	N(CCCH)(CCHH)(SCOO)	C(CHHN)(CH)	C(NCS)(CC)(H)2	N(CCCH)(CCHH)(SCOO)	C(CHHN)(CH)	114.2800	0.000	1	114.2800	0.000	1	113.7410	0.581	2	114.3783	0.737	4	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	4:4:4:	4:2:	N-3:C-2:H-1:H-1:	C-4:C-4:S-4:	C-4:C-2:	C(NCS)(CC)(H)2	N(CCHH)2(SCOO)	C(CHHN)(CH)	C(NCS)(CC)(H)2	N(CCHH)2(SCOO)	C(CHHN)(CH)	113.2020	0.000	1	113.2020	0.000	1	113.7410	0.581	2	114.3783	0.737	4	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	4:4:4:	4:2:	N-3:C-2:H-1:H-1:	C[6]-4:S-4:C-4:	C-4:C-2:	C(NC[6]S)(CC)(H)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(CHHN)(CC)	C(NC[6]S)(CC)(H)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(CHHN)(CC)	114.9560	0.000	1	114.9560	0.000	1	114.9560	0.000	1	114.3783	0.737	4	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:2:1:1:	4:4:4:	4:2:	N-3:C-2:H-1:H-1:	S-4:C-4:C-4:	C-4:C-2:	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CHHN)(CH)	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CHHN)(CH)	115.0750	0.000	1	115.0750	0.000	1	115.0750	0.000	1	114.3783	0.737	4	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:3:2:1:	3:4:1:	4:1:	C[6a]-3:N-3:C-2:H-1:	C[6a]-3:C-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(NC[6a]H)(CN)(H)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NC[6a]H)(CN)(H)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[6a]HN)(N)	111.8515	1.258	4	111.8515	1.584	4	111.8515	1.584	4	111.8515	1.584	4	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:3:2:1:	4:3:1:	4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:C-3:H-1:	C-4:N-1:	C(C[6a]C[6a,6a]C[6a])(NCH)(CN)(H)	N(CC[6a]CH)(CC[6a]O)(H)	C(CC[6a]HN)(N)	C(C[6a]C[6a,6a]C[6a])(NCH)(CN)(H)	N(CC[6a]CH)(CC[6a]O)(H)	C(CC[6a]HN)(N)	110.1763	0.954	3	110.1763	0.910	3	110.1763	0.910	3	110.1763	0.910	3	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:3:2:1:	4:4:3:	4:2:	C[6a]-3:N-3:C-2:H-1:	C-4:S-4:C-3:	C-4:C-2:	C(C[6a]C[6a]2)(NCS)(CC)(H)	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(CC[6a]HN)(CC)	C(C[6a]C[6a]2)(NCS)(CC)(H)	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(CC[6a]HN)(CC)	113.0595	0.303	2	113.0595	0.092	2	112.6820	0.474	3	112.6820	0.474	3	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:3:2:1:	4:4:3:	4:2:	C[6a]-3:N-3:C-2:H-1:	C-4:S-4:C-3:	C-4:C-2:	C(C[6a]C[6a]2)(NCS)(CC)(H)	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(CC[6a]HN)(CC[6a])	C(C[6a]C[6a]2)(NCS)(CC)(H)	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(CC[6a]HN)(CC[6a])	111.9270	0.000	1	111.9270	0.000	1	112.6820	0.474	3	112.6820	0.474	3	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:3:3:2:	3:4:1:	4:1:	C[6a]-3:N-3:C-3:C-2:	C[6a]-3:C-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(NC[6a]H)(COO)(CN)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(CN)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(CC[6a]CN)(N)	111.0750	0.000	1	111.0750	0.000	1	111.0750	0.000	1	111.0750	0.000	1	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:3:3:2:	4:3:3:	4:1:	C[6]-3:C[6a]-3:N-3:C-2:	C-4:C-3:N-3:	C-4:N-1:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(NCN)(CN)	N(CC[6a]C[6]C)(COO)(NCC)	C(CC[6a]C[6]N)(N)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(NCN)(CN)	N(CC[6a]C[6]C)(COO)(NCC)	C(CC[6a]C[6]N)(N)	107.3800	0.000	1	107.3800	0.000	1	107.3800	0.000	1	109.5595	9.500	2	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:3:3:2:	4:3:3:	4:1:	C[6a]-3:C-3:N-3:C-2:	C-4:C-3:N-3:	C-4:N-1:	C(C[6a]C[6a]2)(COO)(NCN)(CN)	N(CC[6a]CC)(COO)(NCH)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(COO)(NCN)(CN)	N(CC[6a]CC)(COO)(NCH)	C(CC[6a]CN)(N)	111.7390	0.000	1	111.7390	0.000	1	111.7390	0.000	1	109.5595	9.500	2	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:3:3:2:	4:4:3:	4:1:	C[6a]-3:C-3:N-3:C-2:	C-4:C-4:C-3:	C-4:N-1:	C(C[6a]C[6a]2)(COO)(NCC)(CN)	N(CC[6a]CC)(CH3)(COO)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(COO)(NCC)(CN)	N(CC[6a]CC)(CH3)(COO)	C(CC[6a]CN)(N)	108.1325	0.342	2	108.1325	0.117	2	108.1325	0.117	2	108.1325	0.117	2	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:3:4:2:	3:4:1:	4:2:	C[6a]-3:N-3:C-4:C-2:	C[6a]-3:C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(CC)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(CC[6a]CN)(CH)	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(CC)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(CC[6a]CN)(CH)	110.4000	0.000	1	110.4000	0.000	1	110.4000	0.000	1	110.4000	0.000	1	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:4:2:1:	3:4:1:	4:1:	N-3:C-4:C-2:H-1:	C[6a]-3:C-4:H-1:	C-4:N-1:	C(NC[6a]H)(CCHH)(CN)(H)	N(C[6a]C[6a]2)(CCCH)(H)	C(CCHN)(N)	C(NC[6a]H)(CCHH)(CN)(H)	N(C[6a]C[6a]2)(CCCH)(H)	C(CCHN)(N)	109.9550	0.000	1	109.9550	0.000	1	109.9550	0.000	1	109.9550	0.000	1	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:4:2:1:	3:4:4:	4:1:	N-3:C-4:C-2:H-1:	C[6a]-3:C-4:C-4:	C-4:N-1:	C(NC[6a]C)(CCCH)(CN)(H)	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(CCHN)(N)	C(NC[6a]C)(CCCH)(CN)(H)	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(CCHN)(N)	110.3280	0.000	1	110.3280	0.000	1	110.3280	0.000	1	110.3280	0.000	1	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:4:3:2:	4:3:1:	4:1:	C[6a]-3:C-4:N-3:C-2:	C-4:C-3:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(CF3)(NCH)(CN)	N(CC[6a]CC)(COO)(H)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(CF3)(NCH)(CN)	N(CC[6a]CC)(COO)(H)	C(CC[6a]CN)(N)	111.1520	0.000	1	111.1520	0.000	1	111.1520	0.000	1	111.1520	0.000	1	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:4:3:2:	4:4:1:	4:1:	C[6a]-3:C-4:N-3:C-2:	C-4:C-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(CCHH)(NCH)(CN)	N(CC[6a]CC)(CC[6a]HH)(H)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(CCHH)(NCH)(CN)	N(CC[6a]CC)(CC[6a]HH)(H)	C(CC[6a]CN)(N)	110.7105	0.059	2	110.7105	0.003	2	110.7105	0.003	2	110.7105	0.003	2	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	3:4:4:2:	3:4:1:	4:1:	N-3:C-4:C-4:C-2:	C[6a]-3:C-4:H-1:	C-4:N-1:	C(NC[6a]H)(CH3)2(CN)	N(C[6a]C[6a]2)(CC3)(H)	C(CCCN)(N)	C(NC[6a]H)(CH3)2(CN)	N(C[6a]C[6a]2)(CC3)(H)	C(CCCN)(N)	109.1880	0.000	1	109.1880	0.000	1	109.1880	0.000	1	109.1880	0.000	1	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:3:2:1:	3:4:1:	2:4:	C-4:N-3:C-2:H-1:	C-3:C-4:H-1:	C-2:C-4:	C(CH3)(NCH)(CC)(H)	N(CC[6a]O)(CCCH)(H)	C(CC[6a])(CCHN)	C(CH3)(NCH)(CC)(H)	N(CC[6a]O)(CCCH)(H)	C(CC[6a])(CCHN)	109.6390	0.000	1	109.6390	0.000	1	109.6390	0.000	1	109.6390	0.000	1	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:3:2:1:	3:4:3:	4:1:	C-4:N-3:C-2:H-1:	C-3:C-4:N-3:	C-4:N-1:	C(CCCH)(NCN)(CN)(H)	N(CC[6a]O)(CCCH)(NCC)	C(CCHN)(N)	C(CCCH)(NCN)(CN)(H)	N(CC[6a]O)(CCCH)(NCC)	C(CCHN)(N)	110.9240	0.000	1	110.9240	0.000	1	110.9240	0.000	1	110.9240	0.000	1	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:3:2:1:	4:3:1:	4:1:	C-4:N-3:C-2:H-1:	C-4:C-3:H-1:	C-4:H-1:	C(CH3)(NCH)(CH)(H)	N(CCCH)(CCO)(H)	C(CCHN)(H)	C(CH3)(NCH)(CH)(H)	N(CCCH)(CCO)(H)	C(CCHN)(H)	108.4360	0.000	1	108.4360	0.000	1	108.4360	0.000	1	109.5655	2.552	2	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:3:2:1:	4:3:1:	4:1:	C-4:N-3:C-2:H-1:	C-4:C-3:H-1:	C-4:N-1:	C(CCHH)(NCH)(CN)(H)	N(CCCH)(CNO)(H)	C(CCHN)(N)	C(CCHH)(NCH)(CN)(H)	N(CCCH)(CNO)(H)	C(CCHN)(N)	110.6950	0.000	1	110.6950	0.000	1	110.6950	0.000	1	109.5655	2.552	2	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:3:2:1:	4:3:1:	4:2:	C-4:N-3:C-2:H-1:	C-4:C-3:H-1:	C-4:C-2:	C(CC[6a]HH)(NCH)(CC)(H)	N(CCCH)(CCO)(H)	C(CCHN)(CH)	C(CC[6a]HH)(NCH)(CC)(H)	N(CCCH)(CCO)(H)	C(CCHN)(CH)	111.2830	0.000	1	111.2830	0.000	1	111.2830	0.000	1	111.2830	0.000	1	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:3:2:1:	4:3:4:	4:1:	C-4:N-3:C-2:H-1:	C-4:C-3:C-4:	C-4:N-1:	C(CCHH)(NCC)(CN)(H)	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(CCHN)(N)	C(CCHH)(NCC)(CN)(H)	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(CCHN)(N)	110.4240	0.873	2	110.4240	0.761	2	110.4240	0.761	2	110.4240	0.761	2	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:3:2:1:	4:4:1:	4:2:	Si-4:N-3:C-2:H-1:	S-4:C-4:H-1:	C-4:C-2:	C(SiC3)(NHS)(CC)(H)	N(SC[6a]OO)(CSiCH)(H)	C(CSiHN)(CSi)	C(SiC3)(NHS)(CC)(H)	N(SC[6a]OO)(CSiCH)(H)	C(CSiHN)(CSi)	114.0830	0.000	1	114.0830	0.000	1	114.0830	0.000	1	114.0830	0.000	1	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:3:2:1:	4:4:3:	4:2:	C[6]-4:N-3:C-2:H-1:	C-4:C-4:C-3:	C-4:C-2:	C(C[6]C[6]2H)(NCC)(CC)(H)	N(CC[6a]HH)(CC[6]CH)(CNO)	C(CC[6]HN)(CC)	C(C[6]C[6]2H)(NCC)(CC)(H)	N(CC[6a]HH)(CC[6]CH)(CNO)	C(CC[6]HN)(CC)	111.2760	0.000	1	111.2760	0.000	1	111.2760	0.000	1	111.2760	0.000	1	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:4:3:2:	3:4:1:	4:1:	C-4:C-4:N-3:C-2:	C-3:C-4:H-1:	C-4:N-1:	C(CCCH)(CH3)(NCH)(CN)	N(CC[5a]O)(CC3)(H)	C(CCCN)(N)	C(CCCH)(CH3)(NCH)(CN)	N(CC[5a]O)(CC3)(H)	C(CCCN)(N)	109.2380	0.000	1	109.2380	0.000	1	110.1054	1.284	7	110.1054	1.284	7	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:4:3:2:	3:4:1:	4:1:	C-4:C-4:N-3:C-2:	C-3:C-4:H-1:	C-4:N-1:	C(CCHH)(CH3)(NCH)(CN)	N(CC[5a]O)(CC3)(H)	C(CCCN)(N)	C(CCHH)(CH3)(NCH)(CN)	N(CC[5a]O)(CC3)(H)	C(CCCN)(N)	110.4340	0.000	1	110.4340	0.000	1	110.1054	1.284	7	110.1054	1.284	7	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:4:3:2:	3:4:1:	4:1:	C-4:C-4:N-3:C-2:	C-3:C-4:H-1:	C-4:N-1:	C(CCHH)(CH3)(NCH)(CN)	N(CC[6a]O)(CC3)(H)	C(CCCN)(N)	C(CCHH)(CH3)(NCH)(CN)	N(CC[6a]O)(CC3)(H)	C(CCCN)(N)	109.1920	0.000	1	109.1920	0.000	1	110.1054	1.284	7	110.1054	1.284	7	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:4:3:2:	3:4:1:	4:1:	C-4:C-4:N-3:C-2:	C-3:C-4:H-1:	C-4:N-1:	C(CH3)2(NCH)(CN)	N(CC[6a]O)(CC3)(H)	C(CCCN)(N)	C(CH3)2(NCH)(CN)	N(CC[6a]O)(CC3)(H)	C(CCCN)(N)	108.5040	0.000	1	108.5040	0.000	1	110.1054	1.284	7	110.1054	1.284	7	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:4:3:2:	3:4:1:	4:1:	C-4:C-4:N-3:C-2:	C-3:C-4:H-1:	C-4:N-1:	C(CHHO)(CH3)(NCH)(CN)	N(CC[5]O)(CC3)(H)	C(CCCN)(N)	C(CHHO)(CH3)(NCH)(CN)	N(CC[5]O)(CC3)(H)	C(CCCN)(N)	111.1233	0.410	3	111.1233	0.168	3	110.1054	1.284	7	110.1054	1.284	7	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:4:3:2:	3:4:1:	4:2:	C-4:C-4:N-3:C-2:	C-3:C-4:H-1:	C-4:C-2:	C(CH3)2(NCH)(CC)	N(CC[6a]O)(CC3)(H)	C(CCCN)(CH)	C(CH3)2(NCH)(CC)	N(CC[6a]O)(CC3)(H)	C(CCCN)(CH)	109.4310	0.000	1	109.4310	0.000	1	109.4310	0.000	1	109.4310	0.000	1	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:4:3:2:	4:3:1:	2:4:	C-4:P-4:N-3:C-2:	C-4:C-3:H-1:	C-2:C-4:	C(CF3)(PO3)(NCH)(CC)	N(CCCP)(COO)(H)	C(CC[6a])(CCNP)	C(CF3)(PO3)(NCH)(CC)	N(CCCP)(COO)(H)	C(CC[6a])(CCNP)	115.5545	1.139	2	115.5545	1.298	2	115.5545	1.298	2	115.5545	1.298	2	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:4:3:2:	4:3:1:	4:1:	C-4:C-4:N-3:C-2:	C-4:C-3:H-1:	C-4:N-1:	C(CH3)2(NCH)(CN)	N(CC3)(CCO)(H)	C(CCCN)(N)	C(CH3)2(NCH)(CN)	N(CC3)(CCO)(H)	C(CCCN)(N)	109.4630	0.684	2	109.4630	0.469	2	109.4630	0.469	2	109.5760	0.273	3	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:4:3:2:	4:3:1:	4:1:	C-4:C-4:N-3:C-2:	C-4:S-3:H-1:	C-4:N-1:	C(CF3)(CH3)(NHS)(CN)	N(CC3)(SCO)(H)	C(CCCN)(N)	C(CF3)(CH3)(NHS)(CN)	N(CC3)(SCO)(H)	C(CCCN)(N)	109.8020	0.000	1	109.8020	0.000	1	109.8020	0.000	1	109.5760	0.273	3	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP2	C	N	C	4:4:3:2:	4:3:1:	4:2:	C-4:C-4:N-3:C-2:	C-4:C-3:H-1:	C-4:C-2:	C(CCCH)(CCHH)(NCH)(CC)	N(CC3)(COO)(H)	C(CCCN)(CSi)	C(CCCH)(CCHH)(NCH)(CC)	N(CC3)(COO)(H)	C(CCCN)(CSi)	109.6300	0.000	1	109.6300	0.000	1	109.6300	0.000	1	109.6300	0.000	1	111.9707	2.897	125	111.9707	2.897	125
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	3:3:4:	2:4:	N-3:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-2:C-4:	C(NC[6a]2)(CC)(H)2	N(C[6a]C[6a]2)2(CCHH)	C(CC[6a])(CHHN)	C(NC[6a]2)(CC)(H)2	N(C[6a]C[6a]2)2(CCHH)	C(CC[6a])(CHHN)	114.0360	0.000	1	114.0360	0.000	1	114.0360	0.000	1	114.0360	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	3:3:4:	4:2:	N-3:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:	C(NC[6a]2)(CC)(H)2	N(C[6a]C[6a]2)2(CCHH)	C(CHHN)(CH)	C(NC[6a]2)(CC)(H)2	N(C[6a]C[6a]2)2(CCHH)	C(CHHN)(CH)	111.9410	0.000	1	111.9410	0.000	1	111.9410	0.000	1	111.9410	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	3:4:1:	4:1:	N-3:C-2:H-1:H-1:	C[6a]-3:C-4:H-1:	C-4:N-1:	C(NC[6a]H)(CN)(H)2	N(C[6a]C[6a]2)(CCHH)(H)	C(CHHN)(N)	C(NC[6a]H)(CN)(H)2	N(C[6a]C[6a]2)(CCHH)(H)	C(CHHN)(N)	113.4450	0.000	1	113.4450	0.000	1	113.4450	0.000	1	113.4450	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	3:4:1:	4:2:	N-3:C-2:H-1:H-1:	C[6a]-3:C-4:H-1:	C-4:C-2:	C(NC[6a]H)(CC)(H)2	N(C[6a]C[6a]2)(CCHH)(H)	C(CHHN)(CC)	C(NC[6a]H)(CC)(H)2	N(C[6a]C[6a]2)(CCHH)(H)	C(CHHN)(CC)	106.7110	0.000	1	106.7110	0.000	1	106.7110	0.000	1	106.7110	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	3:4:4:	4:1:	N-3:C-2:H-1:H-1:	C[6a]-3:C-4:C-4:	C-4:N-1:	C(NC[6a]C)(CN)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(CHHN)(N)	C(NC[6a]C)(CN)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(CHHN)(N)	109.5280	0.000	1	109.5280	0.000	1	109.5280	0.000	1	109.5280	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	3:4:4:	4:2:	N-3:C-2:H-1:H-1:	C[6a]-3:C-4:C-4:	C-4:C-2:	C(NC[6a]C)(CC)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(CHHN)(CC)	C(NC[6a]C)(CC)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(CHHN)(CC)	112.9770	2.061	2	112.9770	4.246	2	112.9770	4.246	2	112.9770	4.246	2	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	4:4:1:	4:2:	N-3:C-2:H-1:H-1:	S-4:C-4:H-1:	C-4:C-2:	C(NHS)(CC)(H)2	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(CC)	C(NHS)(CC)(H)2	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(CC)	109.9610	0.000	1	109.9610	0.000	1	109.9610	0.000	1	109.9610	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	4:4:4:	2:4:	N-3:C-2:H-1:H-1:	S-4:C-4:C-4:	C-2:C-4:	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a])(CHHN)	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a])(CHHN)	110.9235	1.521	2	110.9235	2.313	2	112.2401	5.214	7	112.2401	5.214	7	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	4:4:4:	2:4:	N-3:C-2:H-1:H-1:	S-4:C-4:C-4:	C-2:C-4:	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCHH)2	C(CC[6a])(CHHN)	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCHH)2	C(CC[6a])(CHHN)	112.2590	2.514	4	112.2590	6.321	4	112.2401	5.214	7	112.2401	5.214	7	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	4:4:4:	2:4:	N-3:C-2:H-1:H-1:	S-4:C-4:C-4:	C-2:C-4:	C(NCS)(CC)(H)2	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(CC[6a])(CHHN)	C(NCS)(CC)(H)2	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(CC[6a])(CHHN)	114.7980	0.000	1	114.7980	0.000	1	112.2401	5.214	7	112.2401	5.214	7	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	4:4:4:	4:1:	N-3:C-2:H-1:H-1:	C-4:C-4:C-4:	C-4:N-1:	C(NCC)(CN)(H)2	N(CCHH)2(CHHN)	C(CHHN)(N)	C(NCC)(CN)(H)2	N(CCHH)2(CHHN)	C(CHHN)(N)	115.4433	1.098	4	115.4433	1.205	4	115.4433	1.205	4	115.4433	1.205	4	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	4:4:4:	4:2:	N-3:C-2:H-1:H-1:	C-4:C-4:C-4:	C-4:C-2:	C(NCC)(CC)(H)2	N(CCHH)(CHHS)2	C(CHHN)(CH)	C(NCC)(CC)(H)2	N(CCHH)(CHHS)2	C(CHHN)(CH)	115.5640	0.000	1	115.5640	0.000	1	114.9515	1.245	10	114.4987	1.014	23	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	4:4:4:	4:2:	N-3:C-2:H-1:H-1:	C-4:C-4:C-4:	C-4:C-2:	C(NCC)(CC)(H)2	N(CCHH)3	C(CHHN)(CH)	C(NCC)(CC)(H)2	N(CCHH)3	C(CHHN)(CH)	114.5630	0.000	1	114.5630	0.000	1	114.9515	1.245	10	114.4987	1.014	23	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	4:4:4:	4:2:	N-3:C-2:H-1:H-1:	C-4:C-4:C-4:	C-4:C-2:	C(NCC)(CC)(H)2	N(CC[6a]HH)(CCHH)2	C(CHHN)(CC)	C(NCC)(CC)(H)2	N(CC[6a]HH)(CCHH)2	C(CHHN)(CC)	114.5671	0.771	7	114.5671	0.594	7	114.9515	1.245	10	114.4987	1.014	23	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	4:4:4:	4:2:	N-3:C-2:H-1:H-1:	C-4:C-4:C-4:	C-4:C-2:	C(NCC)(CC)(H)2	N(CC[6a]HH)2(CCHH)	C(CHHN)(CAu)	C(NCC)(CC)(H)2	N(CC[6a]HH)2(CCHH)	C(CHHN)(CAu)	117.4180	0.000	1	117.4180	0.000	1	114.9515	1.245	10	114.4987	1.014	23	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	4:4:4:	4:2:	N-3:C-2:H-1:H-1:	C-4:C-4:S-4:	C-4:C-2:	C(NCS)(CC)(H)2	N(CCCH)(CCHH)(SCOO)	C(CHHN)(CH)	C(NCS)(CC)(H)2	N(CCCH)(CCHH)(SCOO)	C(CHHN)(CH)	114.2880	0.000	1	114.2880	0.000	1	114.6465	0.257	2	114.4987	1.014	23	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	4:4:4:	4:2:	N-3:C-2:H-1:H-1:	C-4:C-4:S-4:	C-4:C-2:	C(NCS)(CC)(H)2	N(CCHH)2(SCOO)	C(CHHN)(CH)	C(NCS)(CC)(H)2	N(CCHH)2(SCOO)	C(CHHN)(CH)	115.0050	0.000	1	115.0050	0.000	1	114.6465	0.257	2	114.4987	1.014	23	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	4:4:4:	4:2:	N-3:C-2:H-1:H-1:	C-4:S-4:C-4:	C-4:C-2:	C(NCS)(CC)(H)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CHHN)(CH)	C(NCS)(CC)(H)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CHHN)(CH)	113.4237	0.199	3	113.4237	0.040	3	113.4237	0.040	3	114.4987	1.014	23	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	4:4:4:	4:2:	N-3:C-2:H-1:H-1:	S-4:C-4:C-4:	C-4:C-2:	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCHH)(CH3)	C(CHHN)(CAu)	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCHH)(CH3)	C(CHHN)(CAu)	114.4650	0.000	1	114.4650	0.000	1	114.2987	0.696	8	114.4987	1.014	23	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	4:4:4:	4:2:	N-3:C-2:H-1:H-1:	S-4:C-4:C-4:	C-4:C-2:	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCHH)2	C(CHHN)(CC)	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCHH)2	C(CHHN)(CC)	114.1470	1.464	2	114.1470	2.142	2	114.2987	0.696	8	114.4987	1.014	23	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	4:4:4:	4:2:	N-3:C-2:H-1:H-1:	S-4:C-4:C-4:	C-4:C-2:	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCHH)2	C(CHHN)(CH)	C(NCS)(CC)(H)2	N(SC[6a]OO)(CCHH)2	C(CHHN)(CH)	114.0258	0.532	4	114.0258	0.283	4	114.2987	0.696	8	114.4987	1.014	23	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:1:1:	4:4:4:	4:2:	N-3:C-2:H-1:H-1:	S-4:C-4:C-4:	C-4:C-2:	C(NCS)(CC)(H)2	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(CHHN)(CC)	C(NCS)(CC)(H)2	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(CHHN)(CC)	115.5280	0.000	1	115.5280	0.000	1	114.2987	0.696	8	114.4987	1.014	23	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:2:1:	4:4:4:	2:4:	N-3:C-2:C-2:H-1:	C-4:C-4:C-4:	C-2:C-4:	C(NCC)(CC)2(H)	N(CC[6a]HH)2(CCCH)	C(CC[6a])(CCHN)	C(NCC)(CC)2(H)	N(CC[6a]HH)2(CCCH)	C(CC[6a])(CCHN)	110.8370	0.000	1	110.8370	0.000	1	110.8370	0.000	1	110.8370	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:2:2:1:	4:4:4:	4:2:	N-3:C-2:C-2:H-1:	C-4:C-4:C-4:	C-4:C-2:	C(NCC)(CC)2(H)	N(CC[6a]HH)2(CCCH)	C(CCHN)(CSi)	C(NCC)(CC)2(H)	N(CC[6a]HH)2(CCCH)	C(CCHN)(CSi)	114.4970	0.000	1	114.4970	0.000	1	114.4970	0.000	1	114.4970	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	3:4:1:	4:1:	C[6a]-3:N-3:C-2:H-1:	C[6a]-3:C-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(NC[6a]H)(CN)(H)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NC[6a]H)(CN)(H)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[6a]HN)(N)	110.5069	1.912	7	110.5069	3.654	7	110.5069	3.654	7	110.5069	3.654	7	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	3:4:4:	4:2:	C[6a]-3:N-3:C-2:H-1:	C[6a]-3:C-4:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(NC[6a]C)(CC)(H)	N(C[6a]C[6a]2)(CC[6a]CH)(CH3)	C(CC[6a]HN)(CH)	C(C[6a]C[6a]2)(NC[6a]C)(CC)(H)	N(C[6a]C[6a]2)(CC[6a]CH)(CH3)	C(CC[6a]HN)(CH)	111.2060	0.000	1	111.2060	0.000	1	111.2060	0.000	1	111.2060	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	4:3:1:	4:2:	C[6a]-3:N-3:C-2:H-1:	C-4:S-3:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(NHS)(CC)(H)	N(CC[6a]CH)(SCO)(H)	C(CC[6a]HN)(CN)	C(C[6a]C[6a]2)(NHS)(CC)(H)	N(CC[6a]CH)(SCO)(H)	C(CC[6a]HN)(CN)	108.7700	0.000	1	108.7700	0.000	1	110.4013	12.617	3	110.4013	12.617	3	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	4:3:1:	4:2:	C[6a]-3:N-3:C-2:H-1:	C-4:S-3:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(NHS)(CC)(H)	N(CC[6a]CH)(SCO)(H)	C(CC[6a]HN)(CN[5])	C(C[6a]C[6a]2)(NHS)(CC)(H)	N(CC[6a]CH)(SCO)(H)	C(CC[6a]HN)(CN[5])	111.2170	4.609	2	111.2170	21.242	2	110.4013	12.617	3	110.4013	12.617	3	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	4:4:1:	4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:C-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(NCH)(CN)(H)	N(CC[6a]2H)(CC[6a]CH)(H)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NCH)(CN)(H)	N(CC[6a]2H)(CC[6a]CH)(H)	C(CC[6a]HN)(N)	111.8320	0.000	1	111.8320	0.000	1	111.6102	1.605	10	111.7559	1.914	13	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	4:4:1:	4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:C-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(NCH)(CN)(H)	N(CC[6a]CH)(CCHH)(H)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NCH)(CN)(H)	N(CC[6a]CH)(CCHH)(H)	C(CC[6a]HN)(N)	111.4205	0.759	2	111.4205	0.576	2	111.6102	1.605	10	111.7559	1.914	13	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	4:4:1:	4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:C-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(NCH)(CN)(H)	N(CC[6a]CH)(CC[6a]HH)(H)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NCH)(CN)(H)	N(CC[6a]CH)(CC[6a]HH)(H)	C(CC[6a]HN)(N)	111.7365	0.404	2	111.7365	0.163	2	111.6102	1.605	10	111.7559	1.914	13	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	4:4:1:	4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:C-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(NCH)(CN)(H)	N(CC[6a]CH)2(H)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NCH)(CN)(H)	N(CC[6a]CH)2(H)	C(CC[6a]HN)(N)	111.5912	1.841	5	111.5912	3.389	5	111.6102	1.605	10	111.7559	1.914	13	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	4:4:1:	4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:S-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(NHS)(CN)(H)	N(CC[6a]CH)(SC[6a]OO)(H)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NHS)(CN)(H)	N(CC[6a]CH)(SC[6a]OO)(H)	C(CC[6a]HN)(N)	110.1850	0.000	1	110.1850	0.000	1	110.1850	0.000	1	111.7559	1.914	13	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	4:4:1:	4:1:	C[6a]-3:N-3:C-2:H-1:	C[5]-4:C-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(NC[5]H)(CN)(H)	N(C[5]C[5,6a]C[5]H)(CC[6a]CH)(H)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NC[5]H)(CN)(H)	N(C[5]C[5,6a]C[5]H)(CC[6a]CH)(H)	C(CC[6a]HN)(N)	113.2700	1.123	2	113.2700	1.261	2	113.2700	1.261	2	111.7559	1.914	13	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	4:4:1:	4:2:	C[6a]-3:N-3:C-2:H-1:	C-4:S-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(NHS)(CC)(H)	N(CC[6a]CH)(SC[6a]OO)(H)	C(CC[6a]HN)(CC)	C(C[6a]C[6a]2)(NHS)(CC)(H)	N(CC[6a]CH)(SC[6a]OO)(H)	C(CC[6a]HN)(CC)	112.1260	0.000	1	112.1260	0.000	1	112.1260	0.000	1	112.1260	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	4:4:2:	4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:C-4:O-2:	C-4:N-1:	C(C[6a]C[6a]2)(NCO)(CN)(H)	N(CC[6a]CH)(CC[6a]HH)(OH)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NCO)(CN)(H)	N(CC[6a]CH)(CC[6a]HH)(OH)	C(CC[6a]HN)(N)	110.0180	0.000	1	110.0180	0.000	1	110.0180	0.000	1	110.0180	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	4:4:2:	4:2:	C[6a]-3:N-3:C-2:H-1:	C-4:C-4:O-2:	C-4:C-2:	C(C[6a]C[6a]2)(NCO)(CC)(H)	N(CC[6a]CH)(CC[6a]HH)(OC)	C(CC[6a]HN)(CC[6a])	C(C[6a]C[6a]2)(NCO)(CC)(H)	N(CC[6a]CH)(CC[6a]HH)(OC)	C(CC[6a]HN)(CC[6a])	114.0480	0.000	1	114.0480	0.000	1	114.0480	0.000	1	114.0480	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	4:4:4:	4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:C-4:C-4:	C-4:N-1:	C(C[6a]C[6a]2)(NCC)(CN)(H)	N(CC[6a]CH)(CCHH)(CH3)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NCC)(CN)(H)	N(CC[6a]CH)(CCHH)(CH3)	C(CC[6a]HN)(N)	111.6365	1.059	2	111.6365	1.121	2	112.2367	1.641	3	112.2367	1.641	3	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	4:4:4:	4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:C-4:C-4:	C-4:N-1:	C(C[6a]C[6a]2)(NCC)(CN)(H)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NCC)(CN)(H)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(CC[6a]HN)(N)	113.4370	0.000	1	113.4370	0.000	1	112.2367	1.641	3	112.2367	1.641	3	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	4:4:4:	4:2:	C[5a]-3:N-3:C-2:H-1:	C-4:C-4:C-4:	C-4:C-2:	C(C[5a]C[5a]S[5a])(NCC)(CC)(H)	N(CC[5a]CH)(CCHH)(CH3)	C(CC[5a]HN)(CC[6a])	C(C[5a]C[5a]S[5a])(NCC)(CC)(H)	N(CC[5a]CH)(CCHH)(CH3)	C(CC[5a]HN)(CC[6a])	110.7400	0.000	1	110.7400	0.000	1	110.7400	0.000	1	112.0624	0.550	5	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	4:4:4:	4:2:	C[6a]-3:N-3:C-2:H-1:	C-4:C-4:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(NCC)(CC)(H)	N(CC[6a]CH)(CCHH)2	C(CC[6a]HN)(CH)	C(C[6a]C[6a]2)(NCC)(CC)(H)	N(CC[6a]CH)(CCHH)2	C(CC[6a]HN)(CH)	112.4490	0.000	1	112.4490	0.000	1	112.4490	0.000	1	112.0624	0.550	5	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:1:	4:4:4:	4:2:	C[6a]-3:N-3:C-2:H-1:	C-4:S-4:S-4:	C-4:C-2:	C(C[6a]C[6a]2)(NSS)(CC)(H)	N(CC[6a]CH)(SC[6a]OO)2	C(CC[6a]HN)(CH)	C(C[6a]C[6a]2)(NSS)(CC)(H)	N(CC[6a]CH)(SC[6a]OO)2	C(CC[6a]HN)(CH)	112.3743	0.063	3	112.3743	0.004	3	112.3743	0.004	3	112.0624	0.550	5	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:2:2:	4:4:4:	2:4:	C-3:N-3:C-2:C-2:	C-4:C-4:C-4:	C-2:C-4:	C(CCC)(NCC)(CC)2	N(CC3)(CH3)2	C(CC[6a])(CCCN)	C(CCC)(NCC)(CC)2	N(CC3)(CH3)2	C(CC[6a])(CCCN)	111.0430	2.430	2	111.0430	5.903	2	111.0430	5.903	2	111.0430	5.903	2	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:3:2:	4:4:4:	4:1:	C[6a]-3:C-3:N-3:C-2:	C-4:C-4:C-4:	C-4:N-1:	C(C[6a]C[6a]2)(CClC)(NCC)(CN)	N(CC[6a]CC)(CH3)2	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(CClC)(NCC)(CN)	N(CC[6a]CC)(CH3)2	C(CC[6a]CN)(N)	108.0170	0.000	1	108.0170	0.000	1	108.0170	0.000	1	108.0170	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:4:2:	3:4:1:	4:1:	C[6a]-3:N-3:C-4:C-2:	C[6a]-3:C-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(CN)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(CN)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(CC[6a]CN)(N)	110.2320	0.000	1	110.2320	0.000	1	110.2320	0.000	1	110.2320	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:3:4:2:	4:4:4:	4:1:	C[6a]-3:N-3:C-4:C-2:	C[6]-4:C-4:C-4:	C-4:N-1:	C(C[6a]C[6a]2)(NC[6]C)(CCCH)(CN)	N(C[6]C[6]2H)(CC[6a]CC)(CH3)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(NC[6]C)(CCCH)(CN)	N(C[6]C[6]2H)(CC[6a]CC)(CH3)	C(CC[6a]CN)(N)	107.2750	0.000	1	107.2750	0.000	1	107.2750	0.000	1	107.2750	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:4:3:2:	3:4:1:	2:4:	N-3:C-4:C-3:C-2:	C[6a]-3:C-4:H-1:	C-2:C-4:	C(NC[6a]H)(CF3)(COO)(CC)	N(C[6a]C[6a]2)(CC3)(H)	C(CC[5a])(CCCN)	C(NC[6a]H)(CF3)(COO)(CC)	N(C[6a]C[6a]2)(CC3)(H)	C(CC[5a])(CCCN)	114.8440	0.000	1	114.8440	0.000	1	114.8440	0.000	1	114.8440	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:4:3:2:	4:3:1:	4:1:	C[6a]-3:C-4:N-3:C-2:	C-4:S-3:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(CF3)(NHS)(CN)	N(CC[6a]CC)(SCO)(H)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(CF3)(NHS)(CN)	N(CC[6a]CC)(SCO)(H)	C(CC[6a]CN)(N)	111.7970	0.000	1	111.7970	0.000	1	111.7970	0.000	1	111.7970	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	3:4:4:2:	4:4:4:	4:1:	N-3:C-4:C-4:C-2:	C[6]-4:C-4:C-4:	C-4:N-1:	C(NC[6]C)(CCCH)(CHHN)(CN)	N(C[6]C[6]2H)(CC3)(CH3)	C(CCCN)(N)	C(NC[6]C)(CCCH)(CHHN)(CN)	N(C[6]C[6]2H)(CC3)(CH3)	C(CCCN)(N)	108.5040	0.000	1	108.5040	0.000	1	108.5040	0.000	1	108.5040	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	4:3:2:1:	4:1:1:	4:1:	C[5]-4:N-3:C-2:H-1:	C-4:H-1:H-1:	C-4:N-1:	C(C[5]C[5]2Mn)(NHH)(CN)(H)	N(CC[5]CH)(H)2	C(CC[5]HN)(N)	C(C[5]C[5]2Mn)(NHH)(CN)(H)	N(CC[5]CH)(H)2	C(CC[5]HN)(N)	113.0440	0.000	1	113.0440	0.000	1	113.0440	0.000	1	113.0440	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	4:3:2:1:	4:3:1:	4:1:	C-4:N-3:C-2:H-1:	C-4:C-3:H-1:	C-4:N-1:	C(CCHH)(NCH)(CN)(H)	N(CCCH)(CNO)(H)	C(CCHN)(N)	C(CCHH)(NCH)(CN)(H)	N(CCCH)(CNO)(H)	C(CCHN)(N)	109.1100	0.000	1	109.1100	0.000	1	109.1100	0.000	1	111.2123	1.272	7	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	4:3:2:1:	4:3:1:	4:1:	C-4:N-3:C-2:H-1:	C-4:S-3:H-1:	C-4:N-1:	C(CC3)(NHS)(CN)(H)	N(CCCH)(SCO)(H)	C(CCHN)(N)	C(CC3)(NHS)(CN)(H)	N(CCCH)(SCO)(H)	C(CCHN)(N)	111.1250	0.000	1	111.1250	0.000	1	111.5627	0.496	6	111.2123	1.272	7	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	4:3:2:1:	4:3:1:	4:1:	C-4:N-3:C-2:H-1:	C-4:S-3:H-1:	C-4:N-1:	C(CCHH)(NHS)(CN)(H)	N(CCCH)(SCO)(H)	C(CCHN)(N)	C(CCHH)(NHS)(CN)(H)	N(CCCH)(SCO)(H)	C(CCHN)(N)	111.8170	0.042	2	111.8170	0.002	2	111.5627	0.496	6	111.2123	1.272	7	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	4:3:2:1:	4:3:1:	4:1:	C-4:N-3:C-2:H-1:	C-4:S-3:H-1:	C-4:N-1:	C(CC[6a]CH)(NHS)(CN)(H)	N(CCCH)(SCO)(H)	C(CCHN)(N)	C(CC[6a]CH)(NHS)(CN)(H)	N(CCCH)(SCO)(H)	C(CCHN)(N)	111.5390	1.038	3	111.5390	1.077	3	111.5627	0.496	6	111.2123	1.272	7	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	4:3:2:1:	4:3:1:	4:2:	C-4:N-3:C-2:H-1:	C-4:S-3:H-1:	C-4:C-2:	C(CCHH)(NHS)(CC)(H)	N(CCCH)(SCO)(H)	C(CCHN)(CSi)	C(CCHH)(NHS)(CC)(H)	N(CCCH)(SCO)(H)	C(CCHN)(CSi)	111.3500	0.000	1	111.3500	0.000	1	111.3500	0.000	1	111.3500	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	4:3:2:1:	4:4:1:	4:2:	Si-4:N-3:C-2:H-1:	S-4:C-4:H-1:	C-4:C-2:	C(SiC3)(NHS)(CC)(H)	N(SC[6a]OO)(CSiCH)(H)	C(CSiHN)(CSi)	C(SiC3)(NHS)(CC)(H)	N(SC[6a]OO)(CSiCH)(H)	C(CSiHN)(CSi)	114.5610	0.864	3	114.5610	0.746	3	114.5610	0.746	3	114.5610	0.746	3	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	4:3:2:1:	4:4:2:	4:2:	C[5]-4:N-3:C-2:H-1:	C-4:C-4:O-2:	C-4:C-2:	C(C[5]C[5]O[5]H)(NCO)(CC)(H)	N(CC[6a]HH)(CC[5]CH)(OH)	C(CC[5]HN)(CH)	C(C[5]C[5]O[5]H)(NCO)(CC)(H)	N(CC[6a]HH)(CC[5]CH)(OH)	C(CC[5]HN)(CH)	114.6160	0.000	1	114.6160	0.000	1	114.6160	0.000	1	114.6160	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	4:3:2:1:	4:4:4:	4:1:	C-4:N-3:C-2:H-1:	C-4:C-4:C-4:	C-4:N-1:	C(CCHN)(NCC)(CN)(H)	N(CCCH)(CCHH)2	C(CCHN)(N)	C(CCHN)(NCC)(CN)(H)	N(CCCH)(CCHH)2	C(CCHN)(N)	112.9157	1.273	3	112.9157	1.621	3	112.9157	1.621	3	113.3287	1.763	4	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	4:3:2:1:	4:4:4:	4:1:	C[5]-4:N-3:C-2:H-1:	C-4:C-4:C-4:	C-4:N-1:	C(C[5]C[5]2Fe)(NCC)(CN)(H)	N(CC[6a]CH)(CC[5]CH)(CH3)	C(CC[5]HN)(N)	C(C[5]C[5]2Fe)(NCC)(CN)(H)	N(CC[6a]CH)(CC[5]CH)(CH3)	C(CC[5]HN)(N)	114.5680	0.000	1	114.5680	0.000	1	114.5680	0.000	1	113.3287	1.763	4	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	4:3:3:2:	4:4:1:	4:2:	C-4:C-3:N-3:C-2:	C-4:S-4:H-1:	C-4:C-2:	C(CCHO)(CCO)(NHS)(CC)	N(CC3)(SO3)(H)	C(CCCN)(CH)	C(CCHO)(CCO)(NHS)(CC)	N(CC3)(SO3)(H)	C(CCCN)(CH)	114.1940	0.000	1	114.1940	0.000	1	114.1940	0.000	1	114.1940	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	4:4:3:2:	4:1:1:	4:1:	C-4:C-4:N-3:C-2:	C-4:H-1:H-1:	C-4:N-1:	C(CC[6]HH)2(NHH)(CN)	N(CC3)(H)2	C(CCCN)(N)	C(CC[6]HH)2(NHH)(CN)	N(CC3)(H)2	C(CCCN)(N)	108.2130	0.000	1	108.2130	0.000	1	108.2130	0.000	1	108.2130	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	983	0:SP3_SP1_SP3	C	N	C	4:4:3:2:	4:3:1:	4:1:	C-4:C-4:N-3:C-2:	C-4:S-3:H-1:	C-4:N-1:	C(CF3)(CH3)(NHS)(CN)	N(CC3)(SCO)(H)	C(CCCN)(N)	C(CF3)(CH3)(NHS)(CN)	N(CC3)(SCO)(H)	C(CCCN)(N)	109.6590	0.000	1	109.6590	0.000	1	109.6590	0.000	1	109.6590	0.000	1	112.4219	5.135	107	112.4219	5.135	107
490	956	992	0:SP3_SP2_SP3	C	N	P	3:3:4:1:	3:4:1:	4:2:1:1:	C[6a]-3:N-3:P-4:H-1:	C[6]-3:C-4:H-1:	C-4:O-2:O-1:O-1:	C(C[6a]C[6a]2)(NC[6]H)(PO3)(H)	N(C[6]C[6]N[6])(CC[6a]HP)(H)	P(CC[6a]HN)(OC)(O)2	C(C[6a]C[6a]2)(NC[6]H)(PO3)(H)	N(C[6]C[6]N[6])(CC[6a]HP)(H)	P(CC[6a]HN)(OC)(O)2	107.5290	0.000	1	107.5290	0.000	1	107.5290	0.000	1	107.5290	0.000	1	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:3:4:1:	3:4:1:	4:2:2:1:	C[6a]-3:N-3:P-4:H-1:	C[5]-3:C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(NC[5]H)(PO3)(H)	N(C[5]N[5]O[5])(CC[6a]HP)(H)	P(CC[6a]HN)(OC)2(O)	C(C[6a]C[6a]2)(NC[5]H)(PO3)(H)	N(C[5]N[5]O[5])(CC[6a]HP)(H)	P(CC[6a]HN)(OC)2(O)	109.1070	0.000	1	109.1070	0.000	1	109.1070	0.000	1	108.4437	1.440	16	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:3:4:1:	3:4:1:	4:2:2:1:	C[6a]-3:N-3:P-4:H-1:	C[5a]-3:C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(NC[5a]H)(PO3)(H)	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	P(CC[6a]HN)(OC)2(O)	C(C[6a]C[6a]2)(NC[5a]H)(PO3)(H)	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	P(CC[6a]HN)(OC)2(O)	108.5635	1.166	6	108.5635	1.361	6	108.5635	1.361	6	108.4437	1.440	16	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:3:4:1:	3:4:1:	4:2:2:1:	C[6a]-3:N-3:P-4:H-1:	C[6a]-3:C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(NC[6a]H)(PO3)(H)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	P(CC[6a]HN)(OC)(OH)(O)	C(C[6a]C[6a]2)(NC[6a]H)(PO3)(H)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	P(CC[6a]HN)(OC)(OH)(O)	108.7540	0.000	1	108.7540	0.000	1	108.2902	1.757	9	108.4437	1.440	16	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:3:4:1:	3:4:1:	4:2:2:1:	C[6a]-3:N-3:P-4:H-1:	C[6a]-3:C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(NC[6a]H)(PO3)(H)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	P(CC[6a]HN)(OC)2(O)	C(C[6a]C[6a]2)(NC[6a]H)(PO3)(H)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	P(CC[6a]HN)(OC)2(O)	108.2322	1.405	8	108.2322	1.974	8	108.2902	1.757	9	108.4437	1.440	16	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:1:1:	3:4:1:	4:4:4:1:	N-3:P-4:H-1:H-1:	C[6a]-3:C-4:H-1:	C-4:C-4:C-4:Se-1:	C(NC[6a]H)(PSeCC)(H)2	N(C[6a]C[6a]2)(CHHP)(H)	P(CHHN)3(Se)	C(NC[6a]H)(PSeCC)(H)2	N(C[6a]C[6a]2)(CHHP)(H)	P(CHHN)3(Se)	116.1580	0.000	1	116.1580	0.000	1	116.1580	0.000	1	116.1580	0.000	1	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:3:1:	3:4:1:	3:3:4:1:	C[6a]-3:P-4:N-3:H-1:	C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(PC[6a]2O)(NC[6a]H)(H)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	P(C[6a]C[6a]2)2(CC[6a]HN)(O)	C(C[6a]C[6a]2)(PC[6a]2O)(NC[6a]H)(H)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	P(C[6a]C[6a]2)2(CC[6a]HN)(O)	108.6820	0.000	1	108.6820	0.000	1	108.6820	0.000	1	108.6820	0.000	1	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:3:1:	4:3:1:	4:2:2:1:	C[6a]-3:P-4:N-3:H-1:	C-4:C-3:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(PO3)(NCH)(H)	N(CC[6a]HP)(CCO)(H)	P(CC[6a]HN)(OC)2(O)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	N(CC[6a]HP)(CCO)(H)	P(CC[6a]HN)(OC)2(O)	110.7770	0.260	2	110.7770	0.068	2	108.2616	6.510	8	108.2616	6.510	8	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:3:1:	4:3:1:	4:2:2:1:	C[6a]-3:P-4:N-3:H-1:	C-4:C-3:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(PO3)(NCH)(H)	N(CC[6a]HP)(CC[6a]O)(H)	P(CC[6a]HN)(OC)2(O)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	N(CC[6a]HP)(CC[6a]O)(H)	P(CC[6a]HN)(OC)2(O)	107.8510	2.405	5	107.8510	5.785	5	108.2616	6.510	8	108.2616	6.510	8	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:3:1:	4:3:1:	4:2:2:1:	C[6a]-3:P-4:N-3:H-1:	C-4:C-3:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(PO3)(NCH)(H)	N(CC[6a]HP)(CNS)(H)	P(CC[6a]HN)(OC[6a])2(O)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	N(CC[6a]HP)(CNS)(H)	P(CC[6a]HN)(OC[6a])2(O)	105.2840	0.000	1	105.2840	0.000	1	108.2616	6.510	8	108.2616	6.510	8	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:3:1:	4:4:1:	3:3:4:1:	C[6a]-3:P-4:N-3:H-1:	C-4:S-4:H-1:	C[6a]-3:C[6a]-3:C-4:S-1:	C(C[6a]C[6a]2)(PC[6a]2S)(NHS)(H)	N(CC[6a]HP)(SC[6a]OO)(H)	P(C[6a]C[6a]2)2(CC[6a]HN)(S)	C(C[6a]C[6a]2)(PC[6a]2S)(NHS)(H)	N(CC[6a]HP)(SC[6a]OO)(H)	P(C[6a]C[6a]2)2(CC[6a]HN)(S)	104.6810	0.000	1	104.6810	0.000	1	104.6810	0.000	1	104.6810	0.000	1	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:3:1:	4:4:1:	4:2:2:1:	C[6a]-3:P-4:N-3:H-1:	C-4:S-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(PO3)(NHS)(H)	N(CC[6a]HP)(SC[6a]OO)(H)	P(CC[6a]HN)(OC)2(O)	C(C[6a]C[6a]2)(PO3)(NHS)(H)	N(CC[6a]HP)(SC[6a]OO)(H)	P(CC[6a]HN)(OC)2(O)	105.0260	0.733	2	105.0260	0.537	2	105.0260	0.537	2	105.0260	0.537	2	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:4:1:	3:4:1:	4:1:1:1:	N-3:P-4:P-4:H-1:	C[6a]-3:C-4:H-1:	C-4:O-1:O-1:O-1:	C(NC[6a]H)(PO3)2(H)	N(C[6a]C[6a]N[6a])(CHPP)(H)	P(CHNP)(O)3	C(NC[6a]H)(PO3)2(H)	N(C[6a]C[6a]N[6a])(CHPP)(H)	P(CHNP)(O)3	110.4610	0.000	1	110.4610	0.000	1	110.4610	0.000	1	110.4610	0.000	1	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:4:1:	3:4:1:	4:2:1:1:	N-3:P-4:P-4:H-1:	C[5a]-3:C-4:H-1:	C-4:O-2:O-1:O-1:	C(NC[5a]H)(PO3)2(H)	N(C[5a]N[5a]S[5a])(CHPP)(H)	P(CHNP)(OH)(O)2	C(NC[5a]H)(PO3)2(H)	N(C[5a]N[5a]S[5a])(CHPP)(H)	P(CHNP)(OH)(O)2	108.7220	0.000	1	108.7220	0.000	1	108.7220	0.000	1	109.1160	1.025	9	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:4:1:	3:4:1:	4:2:1:1:	N-3:P-4:P-4:H-1:	C[6]-3:C-4:H-1:	C-4:O-2:O-1:O-1:	C(NC[6]H)(PO3)2(H)	N(C[6]C[6]2)(CHPP)(H)	P(CHNP)(OH)(O)2	C(NC[6]H)(PO3)2(H)	N(C[6]C[6]2)(CHPP)(H)	P(CHNP)(OH)(O)2	110.0963	0.609	3	110.0963	0.371	3	109.1406	1.332	7	109.1160	1.025	9	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:4:1:	3:4:1:	4:2:1:1:	N-3:P-4:P-4:H-1:	C[6]-3:C-4:H-1:	C-4:O-2:O-1:O-1:	C(NC[6]H)(PO3)2(H)	N(C[6]C[6]N[6])(CHPP)(H)	P(CHNP)(OH)(O)2	C(NC[6]H)(PO3)2(H)	N(C[6]C[6]N[6])(CHPP)(H)	P(CHNP)(OH)(O)2	108.4237	0.904	4	108.4237	0.817	4	109.1406	1.332	7	109.1160	1.025	9	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:4:1:	3:4:1:	4:2:1:1:	N-3:P-4:P-4:H-1:	C[6a]-3:C-4:H-1:	C-4:O-2:O-1:O-1:	C(NC[6a]H)(PO3)2(H)	N(C[6a]C[6a]N[6a])(CHPP)(H)	P(CHNP)(OH)(O)2	C(NC[6a]H)(PO3)2(H)	N(C[6a]C[6a]N[6a])(CHPP)(H)	P(CHNP)(OH)(O)2	109.3380	0.000	1	109.3380	0.000	1	109.3380	0.000	1	109.1160	1.025	9	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:4:1:	3:4:1:	4:2:2:1:	N-3:P-4:P-4:H-1:	C[5a]-3:C-4:H-1:	C-4:O-2:O-2:O-1:	C(NC[5a]H)(PO3)2(H)	N(C[5a]N[5a]S[5a])(CHPP)(H)	P(CHNP)(OH)2(O)	C(NC[5a]H)(PO3)2(H)	N(C[5a]N[5a]S[5a])(CHPP)(H)	P(CHNP)(OH)2(O)	110.5720	0.000	1	110.5720	0.000	1	110.5720	0.000	1	109.0348	1.023	8	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:4:1:	3:4:1:	4:2:2:1:	N-3:P-4:P-4:H-1:	C[6]-3:C-4:H-1:	C-4:O-2:O-2:O-1:	C(NC[6]H)(PO3)2(H)	N(C[6]C[6]2)(CHPP)(H)	P(CHNP)(OH)2(O)	C(NC[6]H)(PO3)2(H)	N(C[6]C[6]2)(CHPP)(H)	P(CHNP)(OH)2(O)	109.0213	1.199	3	109.0213	1.438	3	108.8151	0.743	7	109.0348	1.023	8	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:4:1:	3:4:1:	4:2:2:1:	N-3:P-4:P-4:H-1:	C[6]-3:C-4:H-1:	C-4:O-2:O-2:O-1:	C(NC[6]H)(PO3)2(H)	N(C[6]C[6]N[6])(CHPP)(H)	P(CHNP)(OH)2(O)	C(NC[6]H)(PO3)2(H)	N(C[6]C[6]N[6])(CHPP)(H)	P(CHNP)(OH)2(O)	108.6605	0.674	4	108.6605	0.454	4	108.8151	0.743	7	109.0348	1.023	8	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:4:3:	4:3:1:	4:4:2:1:	C[6a]-3:P-4:C-4:N-3:	C-4:C-3:H-1:	C-4:C-4:O-2:O-1:	C(C[6a]C[6a]2)(PCOO)(CH3)(NCH)	N(CC[6a]CP)(COO)(H)	P(CC[6a]CN)(CHHO)(OC)(O)	C(C[6a]C[6a]2)(PCOO)(CH3)(NCH)	N(CC[6a]CP)(COO)(H)	P(CC[6a]CN)(CHHO)(OC)(O)	107.1380	0.000	1	107.1380	0.000	1	107.1380	0.000	1	107.1380	0.000	1	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	3:4:4:3:	4:4:1:	4:2:2:1:	C[6a]-3:C-4:P-4:N-3:	C-4:S-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(PO3)(NHS)	N(CC[6a]CP)(SCOO)(H)	P(CC[6a]CN)(OC)2(O)	C(C[6a]C[6a]2)(CH3)(PO3)(NHS)	N(CC[6a]CP)(SCOO)(H)	P(CC[6a]CN)(OC)2(O)	102.7730	0.000	1	102.7730	0.000	1	102.7730	0.000	1	102.7730	0.000	1	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:3:1:1:	2:4:1:	3:3:4:1:	P-4:N-3:H-1:H-1:	N-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)(NHN)(H)2	N(NC[5])(CHHP)(H)	P(C[6a]C[6a]2)2(CHHN)(O)	C(PC[6a]2O)(NHN)(H)2	N(NC[5])(CHHP)(H)	P(C[6a]C[6a]2)2(CHHN)(O)	112.1025	0.764	2	112.1025	0.584	2	112.1025	0.584	2	112.1025	0.584	2	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:3:1:1:	3:3:4:	3:3:2:4:	P-4:N-3:H-1:H-1:	C[6a]-3:P-3:C-4:	C[6a]-3:C[6a]-3:N-2:C-4:	C(PC[6a]2N)(NC[6a]P)(H)2	N(C[6a]C[6a]N[6a])(PC[6a]2)(CHHP)	P(C[6a]C[6a]2)2(NC[6a])(CHHN)	C(PC[6a]2N)(NC[6a]P)(H)2	N(C[6a]C[6a]N[6a])(PC[6a]2)(CHHP)	P(C[6a]C[6a]2)2(NC[6a])(CHHN)	114.0880	0.000	1	114.0880	0.000	1	114.0880	0.000	1	114.0880	0.000	1	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:3:1:1:	3:4:1:	3:3:4:1:	P-4:N-3:H-1:H-1:	C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)(NC[6a]H)(H)2	N(C[6a]C[6a]2)(CHHP)(H)	P(C[6a]C[6a]2)2(CHHN)(O)	C(PC[6a]2O)(NC[6a]H)(H)2	N(C[6a]C[6a]2)(CHHP)(H)	P(C[6a]C[6a]2)2(CHHN)(O)	115.0510	0.000	1	115.0510	0.000	1	112.1257	3.843	4	112.1257	3.843	4	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:3:1:1:	3:4:1:	3:3:4:1:	P-4:N-3:H-1:H-1:	C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)(NC[6a]H)(H)2	N(C[6a]C[6a]N[6a])(CHHP)(H)	P(C[6a]C[6a]2)2(CHHN)(O)	C(PC[6a]2O)(NC[6a]H)(H)2	N(C[6a]C[6a]N[6a])(CHHP)(H)	P(C[6a]C[6a]2)2(CHHN)(O)	111.1507	0.244	3	111.1507	0.060	3	112.1257	3.843	4	112.1257	3.843	4	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:3:1:1:	3:4:1:	4:4:4:1:	P-4:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:C-4:C-4:O-1:	C(PCCO)(NCH)(H)2	N(CC[6a]O)(CHHP)(H)	P(CHHN)3(O)	C(PCCO)(NCH)(H)2	N(CC[6a]O)(CHHP)(H)	P(CHHN)3(O)	113.5073	0.024	3	113.5073	0.001	3	113.5073	0.001	3	113.5073	0.001	3	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:3:1:1:	3:4:4:	3:3:4:1:	P-4:N-3:H-1:H-1:	C[6]-3:P-4:C-4:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)(NC[6]P)(H)2	N(C[6]C[6]N[6])(PC[6a]2Pt)(CHHP)	P(C[6a]C[6a]2)2(CHHN)(O)	C(PC[6a]2O)(NC[6]P)(H)2	N(C[6]C[6]N[6])(PC[6a]2Pt)(CHHP)	P(C[6a]C[6a]2)2(CHHN)(O)	111.9520	0.000	1	111.9520	0.000	1	111.9520	0.000	1	112.8030	1.448	2	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:3:1:1:	3:4:4:	3:3:4:1:	P-4:N-3:H-1:H-1:	C[6a]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)(NC[6a]C)(H)2	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CHHP)	P(C[6a]C[6a]2)2(CHHN)(O)	C(PC[6a]2O)(NC[6a]C)(H)2	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CHHP)	P(C[6a]C[6a]2)2(CHHN)(O)	113.6540	0.000	1	113.6540	0.000	1	113.6540	0.000	1	112.8030	1.448	2	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:3:1:1:	3:4:4:	4:4:4:4:	P-4:N-3:H-1:H-1:	C[6a]-3:C-4:C-4:	C[6]-4:C[6]-4:C-4:B-4:	C(PC[6]2B)(NC[6a]C)(H)2	N(C[6a]C[6a]N[6a])(CHHP)(CH3)	P(C[6]C[6]2H)2(CHHN)(BH3)	C(PC[6]2B)(NC[6a]C)(H)2	N(C[6a]C[6a]N[6a])(CHHP)(CH3)	P(C[6]C[6]2H)2(CHHN)(BH3)	114.0210	0.000	1	114.0210	0.000	1	114.0210	0.000	1	114.0210	0.000	1	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:3:1:1:	4:3:1:	4:4:4:1:	P-4:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-4:O-1:	C(PCCO)(NCH)(H)2	N(CHHP)(CCO)(H)	P(CHHN)3(O)	C(PCCO)(NCH)(H)2	N(CHHP)(CCO)(H)	P(CHHN)3(O)	111.4417	1.193	3	111.4417	1.423	3	111.4417	1.423	3	111.4417	1.423	3	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:3:3:1:	3:4:1:	4:2:2:1:	P-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:O-2:O-2:O-1:	C(PO3)(CCO)(NCH)(H)	N(CC[6a]O)(CCHP)(H)	P(CCHN)(OC)2(O)	C(PO3)(CCO)(NCH)(H)	N(CC[6a]O)(CCHP)(H)	P(CCHN)(OC)2(O)	108.7600	0.000	1	108.7600	0.000	1	108.7600	0.000	1	108.7600	0.000	1	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:3:4:1:	3:4:1:	4:2:2:1:	C-4:N-3:P-4:H-1:	C[6a]-3:C-4:H-1:	C-4:O-2:O-2:O-1:	C(CC[6a]HH)(NC[6a]H)(PO3)(H)	N(C[6a]C[6a]2)(CCHP)(H)	P(CCHN)(OC)2(O)	C(CC[6a]HH)(NC[6a]H)(PO3)(H)	N(C[6a]C[6a]2)(CCHP)(H)	P(CCHN)(OC)2(O)	110.8380	0.018	2	110.8380	0.000	2	110.8380	0.000	2	110.8380	0.000	2	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:3:1:	3:4:1:	4:2:2:1:	C-4:P-4:N-3:H-1:	C-3:C-4:H-1:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)(NCH)(H)	N(CC[6a]O)(CCHP)(H)	P(CCHN)(OC)2(O)	C(CH3)(PO3)(NCH)(H)	N(CC[6a]O)(CCHP)(H)	P(CCHN)(OC)2(O)	109.6790	0.000	1	109.6790	0.000	1	109.6790	0.000	1	109.6790	0.000	1	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:3:1:	4:3:1:	2:2:4:1:	C-4:P-4:N-3:H-1:	C-4:C-3:H-1:	O-2:O-2:C-4:O-1:	C(CC3)(PO3)(NCH)(H)	N(CCHP)(CNS)(H)	P(OC[6a])2(CCHN)(O)	C(CC3)(PO3)(NCH)(H)	N(CCHP)(CNS)(H)	P(OC[6a])2(CCHN)(O)	102.6440	0.000	1	102.6440	0.000	1	105.5973	3.877	4	105.5973	3.877	4	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:3:1:	4:3:1:	2:2:4:1:	C-4:P-4:N-3:H-1:	C-4:C-3:H-1:	O-2:O-2:C-4:O-1:	C(CCCH)(PO3)(NCH)(H)	N(CCHP)(CNS)(H)	P(OC[6a])2(CCHN)(O)	C(CCCH)(PO3)(NCH)(H)	N(CCHP)(CNS)(H)	P(OC[6a])2(CCHN)(O)	106.5950	0.000	1	106.5950	0.000	1	105.5973	3.877	4	105.5973	3.877	4	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:3:1:	4:3:1:	2:2:4:1:	C-4:P-4:N-3:H-1:	C-4:C-3:H-1:	O-2:O-2:C-4:O-1:	C(CCHH)(PO3)(NCH)(H)	N(CCHP)(CNS)(H)	P(OC[6a])2(CCHN)(O)	C(CCHH)(PO3)(NCH)(H)	N(CCHP)(CNS)(H)	P(OC[6a])2(CCHN)(O)	106.5890	0.000	1	106.5890	0.000	1	105.5973	3.877	4	105.5973	3.877	4	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:3:1:	4:3:1:	2:2:4:1:	C-4:P-4:N-3:H-1:	C-4:C-3:H-1:	O-2:O-2:C-4:O-1:	C(CH3)(PO3)(NCH)(H)	N(CCHP)(CNS)(H)	P(OC[6a])2(CCHN)(O)	C(CH3)(PO3)(NCH)(H)	N(CCHP)(CNS)(H)	P(OC[6a])2(CCHN)(O)	106.5610	0.000	1	106.5610	0.000	1	105.5973	3.877	4	105.5973	3.877	4	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:3:1:	4:3:1:	4:4:2:1:	C-4:P-4:N-3:H-1:	C-4:C-3:H-1:	C-4:C-4:O-2:O-1:	C(CCHH)(PCOO)(NCH)(H)	N(CCHP)(COO)(H)	P(CCHN)(CHHO)(OC)(O)	C(CCHH)(PCOO)(NCH)(H)	N(CCHP)(COO)(H)	P(CCHN)(CHHO)(OC)(O)	108.5740	0.000	1	108.5740	0.000	1	108.5740	0.000	1	108.5740	0.000	1	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:3:1:	4:4:1:	3:4:2:1:	P-4:C-4:N-3:H-1:	S-4:C-4:H-1:	C[6]-3:C-4:O-2:O-1:	C(PC[6]OO)(CCHH)(NHS)(H)	N(SC[6a]OO)(CCHP)(H)	P(C[6]C[6]2)(CCHN)(OC)(O)	C(PC[6]OO)(CCHH)(NHS)(H)	N(SC[6a]OO)(CCHP)(H)	P(C[6]C[6]2)(CCHN)(OC)(O)	107.8760	0.000	1	107.8760	0.000	1	107.8760	0.000	1	107.8760	0.000	1	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:3:1:	4:4:1:	4:2:2:1:	C-4:P-4:N-3:H-1:	C-4:C-4:O-1:	C-4:O-2:O-2:O-1:	C(CC3)(PO3)(NCO)(H)	N(CCHP)(CC3)(O)	P(CCHN)(OC)2(O)	C(CC3)(PO3)(NCO)(H)	N(CCHP)(CC3)(O)	P(CCHN)(OC)2(O)	107.8510	0.000	1	107.8510	0.000	1	107.8510	0.000	1	109.5010	5.445	2	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:3:1:	4:4:1:	4:2:2:1:	C[5]-4:P-4:N-3:H-1:	S-4:C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[5]C[5]N[5]H)(PO3)(NHS)(H)	N(SC[6a]OO)(CC[5]HP)(H)	P(CC[5]HN)(OC)2(O)	C(C[5]C[5]N[5]H)(PO3)(NHS)(H)	N(SC[6a]OO)(CC[5]HP)(H)	P(CC[5]HN)(OC)2(O)	111.1510	0.000	1	111.1510	0.000	1	111.1510	0.000	1	109.5010	5.445	2	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:3:1:	4:4:1:	4:4:2:1:	C-4:P-4:N-3:H-1:	S-4:C-4:H-1:	C-4:C-4:O-2:O-1:	C(CC[6a]HH)(PCOO)(NHS)(H)	N(SC[6a]OO)(CCHP)(H)	P(CCHH)(CCHN)(OC)(O)	C(CC[6a]HH)(PCOO)(NHS)(H)	N(SC[6a]OO)(CCHP)(H)	P(CCHH)(CCHN)(OC)(O)	111.6180	0.000	1	111.6180	0.000	1	111.6180	0.000	1	111.6180	0.000	1	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:3:1:	4:4:4:	3:3:4:1:	P-4:P-4:N-3:H-1:	C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)2(NCC)(H)	N(CHPP)(CH3)2	P(C[6a]C[6a]2)2(CHNP)(O)	C(PC[6a]2O)2(NCC)(H)	N(CHPP)(CH3)2	P(C[6a]C[6a]2)2(CHNP)(O)	110.7705	3.183	2	110.7705	10.130	2	110.7705	10.130	2	110.7705	10.130	2	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:3:1:	4:4:4:	3:3:4:2:	P-4:P-4:N-3:H-1:	C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:O-2:	C(PC[6a]2O)2(NCC)(H)	N(CHPP)(CH3)2	P(C[6a]C[6a]2)2(CHNP)(OMn)	C(PC[6a]2O)2(NCC)(H)	N(CHPP)(CH3)2	P(C[6a]C[6a]2)2(CHNP)(OMn)	112.9497	1.409	4	112.9497	1.987	4	112.9497	1.987	4	112.9497	1.987	4	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:3:2:	4:3:1:	4:2:2:1:	C-4:P-4:N-3:C-2:	C-4:C-3:H-1:	C-4:O-2:O-2:O-1:	C(CF3)(PO3)(NCH)(CC)	N(CCCP)(COO)(H)	P(CCCN)(OC)2(O)	C(CF3)(PO3)(NCH)(CC)	N(CCCP)(COO)(H)	P(CCCN)(OC)2(O)	106.2850	0.733	2	106.2850	0.537	2	106.2850	0.537	2	106.2850	0.537	2	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:4:3:	3:4:1:	4:2:2:1:	C-4:C-4:P-4:N-3:	C-3:C-4:O-1:	C-4:O-2:O-2:O-1:	C(CH3)2(PO3)(NCO)	N(CC[6a]H)(CCCP)(O)	P(CCCN)(OC)2(O)	C(CH3)2(PO3)(NCO)	N(CC[6a]H)(CCCP)(O)	P(CCCN)(OC)2(O)	104.0030	0.000	1	104.0030	0.000	1	104.0030	0.000	1	104.0030	0.000	1	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:4:3:	4:1:1:	4:2:2:1:	C-4:C-4:P-4:N-3:	C-4:O-1:O-1:	C-4:O-2:O-2:O-1:	C(CCCH)(CH3)(PO3)(NOO)	N(CCCP)(O)2	P(CCCN)(OC)2(O)	C(CCCH)(CH3)(PO3)(NOO)	N(CCCP)(O)2	P(CCCN)(OC)2(O)	105.9990	0.000	1	105.9990	0.000	1	106.0323	0.459	3	106.0323	0.459	3	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:4:3:	4:1:1:	4:2:2:1:	C-4:C-4:P-4:N-3:	C-4:O-1:O-1:	C-4:O-2:O-2:O-1:	C(CCHH)(CH3)(PO3)(NOO)	N(CCCP)(O)2	P(CCCN)(OC)2(O)	C(CCHH)(CH3)(PO3)(NOO)	N(CCCP)(O)2	P(CCCN)(OC)2(O)	105.3720	0.000	1	105.3720	0.000	1	106.0323	0.459	3	106.0323	0.459	3	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:4:3:	4:1:1:	4:2:2:1:	C-4:C-4:P-4:N-3:	C-4:O-1:O-1:	C-4:O-2:O-2:O-1:	C(CCHH)2(PO3)(NOO)	N(CCCP)(O)2	P(CCCN)(OC)2(O)	C(CCHH)2(PO3)(NOO)	N(CCCP)(O)2	P(CCCN)(OC)2(O)	106.7260	0.000	1	106.7260	0.000	1	106.0323	0.459	3	106.0323	0.459	3	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP2_SP3	C	N	P	4:4:4:3:	4:3:1:	4:2:2:1:	C-4:P-4:P-4:N-3:	C-4:C-3:H-1:	C-4:O-2:O-2:O-1:	C(CCHH)(PO3)2(NCH)	N(CCPP)(CCO)(H)	P(CCNP)(OH)2(O)	C(CCHH)(PO3)2(NCH)	N(CCPP)(CCO)(H)	P(CCNP)(OH)2(O)	110.5270	1.178	2	110.5270	1.388	2	110.5270	1.388	2	110.5270	1.388	2	109.2785	7.662	93	109.2785	7.662	93
490	956	992	0:SP3_SP3_SP3	C	N	P	3:3:4:1:	3:4:1:	4:2:2:1:	C[6a]-3:N-3:P-4:H-1:	C[5a]-3:C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(NC[5a]H)(PO3)(H)	N(C[5a]N[5a]O[5a])(CC[6a]HP)(H)	P(CC[6a]HN)(OC)2(O)	C(C[6a]C[6a]2)(NC[5a]H)(PO3)(H)	N(C[5a]N[5a]O[5a])(CC[6a]HP)(H)	P(CC[6a]HN)(OC)2(O)	107.5475	0.234	2	107.5475	0.055	2	107.5475	0.055	2	108.2517	1.515	3	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	3:3:4:1:	3:4:1:	4:2:2:1:	C[6a]-3:N-3:P-4:H-1:	C[6a]-3:C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(NC[6a]H)(PO3)(H)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	P(CC[6a]HN)(OC)2(O)	C(C[6a]C[6a]2)(NC[6a]H)(PO3)(H)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	P(CC[6a]HN)(OC)2(O)	109.6600	0.000	1	109.6600	0.000	1	109.6600	0.000	1	108.2517	1.515	3	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	3:4:1:1:	3:4:1:	4:4:4:1:	N-3:P-4:H-1:H-1:	C[6a]-3:C-4:H-1:	C-4:C-4:C-4:Se-1:	C(NC[6a]H)(PSeCC)(H)2	N(C[6a]C[6a]2)(CHHP)(H)	P(CHHN)3(Se)	C(NC[6a]H)(PSeCC)(H)2	N(C[6a]C[6a]2)(CHHP)(H)	P(CHHN)3(Se)	114.3180	2.826	2	114.3180	7.984	2	114.3180	7.984	2	114.3180	7.984	2	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	3:4:1:1:	4:4:4:	4:2:4:1:	N-3:P-4:H-1:H-1:	C[6]-4:C-4:C-4:	C-4:O-2:C-4:O-1:	C(NC[6]C)(PCOO)(H)2	N(C[6]C[6]2H)(CHHP)(CH3)	P(CC[6a]HH)(OC[6])(CHHN)(O)	C(NC[6]C)(PCOO)(H)2	N(C[6]C[6]2H)(CHHP)(CH3)	P(CC[6a]HH)(OC[6])(CHHN)(O)	111.6090	0.000	1	111.6090	0.000	1	111.6090	0.000	1	111.6090	0.000	1	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	3:4:3:1:	4:4:1:	3:3:4:1:	C[6a]-3:P-4:N-3:H-1:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(PC[6a]2O)(NCH)(H)	N(CC[6a]CH)(CC[6a]HP)(H)	P(C[6a]C[6a]2)2(CC[6a]HN)(O)	C(C[6a]C[6a]2)(PC[6a]2O)(NCH)(H)	N(CC[6a]CH)(CC[6a]HP)(H)	P(C[6a]C[6a]2)2(CC[6a]HN)(O)	104.8120	0.000	1	104.8120	0.000	1	104.8120	0.000	1	106.6757	16.276	3	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	3:4:3:1:	4:4:1:	3:3:4:1:	C[6a]-3:P-4:N-3:H-1:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:S-1:	C(C[6a]C[6a]2)(PC[6a]2S)(NCH)(H)	N(CC[6a]CH)(CC[6a]HP)(H)	P(C[6a]C[6a]2)2(CC[6a]HN)(S)	C(C[6a]C[6a]2)(PC[6a]2S)(NCH)(H)	N(CC[6a]CH)(CC[6a]HP)(H)	P(C[6a]C[6a]2)2(CC[6a]HN)(S)	107.6075	5.229	2	107.6075	27.343	2	107.6075	27.343	2	106.6757	16.276	3	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	3:4:3:1:	4:4:1:	3:4:2:1:	C[6a]-3:P-4:N-3:H-1:	C-4:C-4:H-1:	C[6a]-3:C-4:O-2:O-1:	C(C[6a]C[6a]2)(PC[6a]OO)(NCH)(H)	N(CC[6a]CH)(CC[6a]HP)(H)	P(C[6a]C[6a]2)(CC[6a]HN)(OC[6])(O)	C(C[6a]C[6a]2)(PC[6a]OO)(NCH)(H)	N(CC[6a]CH)(CC[6a]HP)(H)	P(C[6a]C[6a]2)(CC[6a]HN)(OC[6])(O)	102.8720	0.000	1	102.8720	0.000	1	102.8720	0.000	1	102.8720	0.000	1	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	3:4:3:1:	4:4:1:	4:2:2:1:	C[5a]-3:P-4:N-3:H-1:	C-4:C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[5a]C[5a]2)(PO3)(NCH)(H)	N(CC[5a]HP)(CC[6a]HH)(H)	P(CC[5a]HN)(OC)2(O)	C(C[5a]C[5a]2)(PO3)(NCH)(H)	N(CC[5a]HP)(CC[6a]HH)(H)	P(CC[5a]HN)(OC)2(O)	107.1010	0.000	1	107.1010	0.000	1	107.1010	0.000	1	105.7281	2.840	7	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	3:4:3:1:	4:4:1:	4:2:2:1:	C[6]-3:P-4:N-3:H-1:	C-4:C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6]C[6]2)(PO3)(NCH)(H)	N(CC[6a]HH)(CC[6]HP)(H)	P(CC[6]HN)(OC)2(O)	C(C[6]C[6]2)(PO3)(NCH)(H)	N(CC[6a]HH)(CC[6]HP)(H)	P(CC[6]HN)(OC)2(O)	103.5520	0.000	1	103.5520	0.000	1	103.5520	0.000	1	105.7281	2.840	7	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	3:4:3:1:	4:4:1:	4:2:2:1:	C[6a]-3:P-4:N-3:H-1:	C-4:C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(PO3)(NCH)(H)	N(CC[6a]HP)(CCHH)(H)	P(CC[6a]HN)(OC)2(O)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	N(CC[6a]HP)(CCHH)(H)	P(CC[6a]HN)(OC)2(O)	105.8888	1.604	5	105.8888	2.572	5	105.8888	2.572	5	105.7281	2.840	7	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	3:4:3:1:	4:4:4:	4:2:2:1:	C[6a]-3:P-4:N-3:H-1:	C-4:C-4:C-4:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(PO3)(NCC)(H)	N(CC[6a]HH)(CC[6a]HP)(CCHH)	P(CC[6a]HN)(OC)2(O)	C(C[6a]C[6a]2)(PO3)(NCC)(H)	N(CC[6a]HH)(CC[6a]HP)(CCHH)	P(CC[6a]HN)(OC)2(O)	108.2730	0.000	1	108.2730	0.000	1	108.2730	0.000	1	108.2730	0.000	1	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	3:4:4:1:	3:4:1:	4:2:1:1:	N-3:P-4:P-4:H-1:	C[5]-3:C-4:H-1:	C-4:O-2:O-1:O-1:	C(NC[5]H)(PO3)2(H)	N(C[5]N[5]2)(CHPP)(H)	P(CHNP)(OH)(O)2	C(NC[5]H)(PO3)2(H)	N(C[5]N[5]2)(CHPP)(H)	P(CHNP)(OH)(O)2	110.9640	0.000	1	110.9640	0.000	1	110.9640	0.000	1	110.9640	0.000	1	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	3:4:4:1:	3:4:1:	4:2:2:1:	N-3:P-4:P-4:H-1:	C[5]-3:C-4:H-1:	C-4:O-2:O-2:O-1:	C(NC[5]H)(PO3)2(H)	N(C[5]N[5]2)(CHPP)(H)	P(CHNP)(OH)2(O)	C(NC[5]H)(PO3)2(H)	N(C[5]N[5]2)(CHPP)(H)	P(CHNP)(OH)2(O)	109.1180	0.000	1	109.1180	0.000	1	109.1180	0.000	1	109.1180	0.000	1	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	3:4:4:3:	4:4:1:	4:2:1:1:	C[6a]-3:P-4:C-4:N-3:	C-4:S-4:H-1:	C-4:O-2:H-1:O-1:	C(C[6a]C[6a]2)(PHOO)(CH3)(NHS)	N(CC[6a]CP)(SCOO)(H)	P(CC[6a]CN)(OC)(H)(O)	C(C[6a]C[6a]2)(PHOO)(CH3)(NHS)	N(CC[6a]CP)(SCOO)(H)	P(CC[6a]CN)(OC)(H)(O)	104.7600	0.000	1	104.7600	0.000	1	104.7600	0.000	1	104.7600	0.000	1	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	3:4:4:3:	4:4:1:	4:2:2:1:	C[6a]-3:C-4:P-4:N-3:	C-4:S-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(CHHN)(PO3)(NHS)	N(CC[6a]CP)(SC[6a]OO)(H)	P(CC[6a]CN)(OC)2(O)	C(C[6a]C[6a]2)(CHHN)(PO3)(NHS)	N(CC[6a]CP)(SC[6a]OO)(H)	P(CC[6a]CN)(OC)2(O)	107.2540	0.000	1	107.2540	0.000	1	107.2540	0.000	1	107.2540	0.000	1	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:3:1:1:	4:1:1:	4:4:4:1:	P-4:N-3:H-1:H-1:	C-4:H-1:H-1:	C-4:C-4:C-4:O-1:	C(PCCO)(NHH)(H)2	N(CHHP)(H)2	P(CHHN)(CH3)2(O)	C(PCCO)(NHH)(H)2	N(CHHP)(H)2	P(CHHN)(CH3)2(O)	114.7580	0.000	1	114.7580	0.000	1	114.7580	0.000	1	114.7580	0.000	1	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:3:1:1:	4:4:4:	2:4:4:4:	P-4:N-3:H-1:H-1:	C-4:C-4:C-4:	N-2:C-4:C-4:C-4:	C(PCCN)(NCC)(H)2	N(CC[6a]HH)(CHHP)(CH3)	P(NC[6a])(CHHN)(CC3)2	C(PCCN)(NCC)(H)2	N(CC[6a]HH)(CHHP)(CH3)	P(NC[6a])(CHHN)(CC3)2	113.8265	1.665	2	113.8265	2.773	2	113.8265	2.773	2	113.8265	2.773	2	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:3:1:1:	4:4:4:	3:3:4:1:	P-4:N-3:H-1:H-1:	C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)(NCC)(H)2	N(CCHH)(CHHP)2	P(C[6a]C[6a]2)2(CHHN)(O)	C(PC[6a]2O)(NCC)(H)2	N(CCHH)(CHHP)2	P(C[6a]C[6a]2)2(CHHN)(O)	114.9870	1.177	4	114.9870	1.385	4	114.9870	1.385	4	115.3822	1.734	6	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:3:1:1:	4:4:4:	3:3:4:1:	P-4:N-3:H-1:H-1:	C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:S-1:	C(PC[6a]2S)(NCC)(H)2	N(CHHP)2(CH3)	P(C[6a]C[6a]2)2(CHHN)(S)	C(PC[6a]2S)(NCC)(H)2	N(CHHP)2(CH3)	P(C[6a]C[6a]2)2(CHHN)(S)	116.1725	1.626	2	116.1725	2.643	2	116.1725	2.643	2	115.3822	1.734	6	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:3:1:1:	4:4:4:	3:4:1:1:	P-4:N-3:H-1:H-1:	C-4:C-4:C-4:	C[6a]-3:C-4:O-1:O-1:	C(PC[6a]OO)(NCC)(H)2	N(CCHH)2(CHHP)	P(C[6a]C[6a]2)(CHHN)(O)2	C(PC[6a]OO)(NCC)(H)2	N(CCHH)2(CHHP)	P(C[6a]C[6a]2)(CHHN)(O)2	112.3833	1.650	4	112.3833	2.721	4	112.3833	2.721	4	112.3833	2.721	4	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:3:1:1:	4:4:4:	4:1:1:1:	P-4:N-3:H-1:H-1:	C-4:C-4:C-4:	C-4:O-1:O-1:O-1:	C(PO3)(NCC)(H)2	N(CHHP)3	P(CHHN)(O)3	C(PO3)(NCC)(H)2	N(CHHP)3	P(CHHN)(O)3	115.4550	0.000	1	115.4550	0.000	1	115.4550	0.000	1	115.4550	0.000	1	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:3:1:1:	4:4:4:	4:2:1:1:	P-4:N-3:H-1:H-1:	C-4:C-4:C-4:	C-4:O-2:O-1:O-1:	C(PO3)(NCC)(H)2	N(CCHH)2(CHHP)	P(CHHN)(OH)(O)2	C(PO3)(NCC)(H)2	N(CCHH)2(CHHP)	P(CHHN)(OH)(O)2	110.6620	0.000	1	110.6620	0.000	1	114.3978	6.110	5	114.3978	6.110	5	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:3:1:1:	4:4:4:	4:2:1:1:	P-4:N-3:H-1:H-1:	C-4:C-4:C-4:	C-4:O-2:O-1:O-1:	C(PO3)(NCC)(H)2	N(CC[6]HH)2(CHHP)	P(CHHN)(OH)(O)2	C(PO3)(NCC)(H)2	N(CC[6]HH)2(CHHP)	P(CHHN)(OH)(O)2	117.4770	0.000	1	117.4770	0.000	1	114.3978	6.110	5	114.3978	6.110	5	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:3:1:1:	4:4:4:	4:2:1:1:	P-4:N-3:H-1:H-1:	C-4:C-4:C-4:	C-4:O-2:O-1:O-1:	C(PO3)(NCC)(H)2	N(CHHP)3	P(CHHN)(OH)(O)2	C(PO3)(NCC)(H)2	N(CHHP)3	P(CHHN)(OH)(O)2	114.6167	0.655	3	114.6167	0.428	3	114.3978	6.110	5	114.3978	6.110	5	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:3:1:1:	4:4:4:	4:2:2:1:	P-4:N-3:H-1:H-1:	C-4:C-4:C-4:	C-4:O-2:O-2:O-1:	C(PO3)(NCC)(H)2	N(CC[5a]HH)(CHHP)2	P(CHHN)(OH)2(O)	C(PO3)(NCC)(H)2	N(CC[5a]HH)(CHHP)2	P(CHHN)(OH)2(O)	113.9590	5.890	2	113.9590	34.694	2	113.9590	34.694	2	113.9590	34.694	2	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:3:1:1:	4:4:4:	4:4:4:1:	P-4:N-3:H-1:H-1:	C-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-1:	C(PC[5]2O)(NCC)(H)2	N(CHHP)3	P(C[5]C[5]2H)2(CHHN)(O)	C(PC[5]2O)(NCC)(H)2	N(CHHP)3	P(C[5]C[5]2H)2(CHHN)(O)	111.9230	0.000	1	111.9230	0.000	1	111.9230	0.000	1	111.9230	0.000	1	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:3:4:1:	3:4:1:	4:2:2:1:	C-4:N-3:P-4:H-1:	C[6a]-3:C-4:H-1:	C-4:O-2:O-2:O-1:	C(CC[6a]HH)(NC[6a]H)(PO3)(H)	N(C[6a]C[6a]2)(CCHP)(H)	P(CCHN)(OC)2(O)	C(CC[6a]HH)(NC[6a]H)(PO3)(H)	N(C[6a]C[6a]2)(CCHP)(H)	P(CCHN)(OC)2(O)	107.3680	0.000	1	107.3680	0.000	1	107.3680	0.000	1	107.3680	0.000	1	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:4:3:1:	3:4:1:	3:3:4:1:	P-4:P-4:N-3:H-1:	C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)2(NC[6a]H)(H)	N(C[6a]C[6a]2)(CHPP)(H)	P(C[6a]C[6a]2)2(CHNP)(O)	C(PC[6a]2O)2(NC[6a]H)(H)	N(C[6a]C[6a]2)(CHPP)(H)	P(C[6a]C[6a]2)2(CHNP)(O)	105.5185	2.904	2	105.5185	8.434	2	105.5185	8.434	2	105.5185	8.434	2	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:4:3:1:	4:4:1:	4:2:2:1:	C[3]-4:P-4:N-3:H-1:	S-4:C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[3]C[3]N[3]H)(PO3)(NHS)(H)	N(SC[6a]OO)(CC[3]HP)(H)	P(CC[3]HN)(OC)2(O)	C(C[3]C[3]N[3]H)(PO3)(NHS)(H)	N(SC[6a]OO)(CC[3]HP)(H)	P(CC[3]HN)(OC)2(O)	111.0790	0.625	2	111.0790	0.391	2	111.0790	0.391	2	111.0790	0.391	2	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:4:3:1:	4:4:2:	4:2:2:1:	C-4:P-4:N-3:H-1:	C-4:C-4:O-2:	C-4:O-2:O-2:O-1:	C(CC3)(PO3)(NCO)(H)	N(CCHP)(CC3)(OC)	P(CCHN)(OC)2(O)	C(CC3)(PO3)(NCO)(H)	N(CCHP)(CC3)(OC)	P(CCHN)(OC)2(O)	114.9362	1.080	15	114.9362	1.165	15	114.9362	1.165	15	114.9362	1.165	15	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:4:3:1:	4:4:2:	4:2:2:2:	C-4:P-4:N-3:H-1:	C-4:C-4:O-2:	C-4:O-2:O-2:O-2:	C(CC3)(PO3)(NCO)(H)	N(CCHP)(CC3)(OC)	P(CCHN)(OZn)(OC)2	C(CC3)(PO3)(NCO)(H)	N(CCHP)(CC3)(OC)	P(CCHN)(OZn)(OC)2	112.3290	0.113	2	112.3290	0.013	2	112.3290	0.013	2	112.3290	0.013	2	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:4:3:1:	4:4:4:	3:3:4:2:	P-4:P-4:N-3:H-1:	C-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:O-2:	C(PC[6a]2O)2(NCC)(H)	N(CHPP)(CH3)2	P(C[6a]C[6a]2)2(CHNP)(OMn)	C(PC[6a]2O)2(NCC)(H)	N(CHPP)(CH3)2	P(C[6a]C[6a]2)2(CHNP)(OMn)	112.7502	3.011	12	112.7502	9.066	12	112.7502	9.066	12	112.7502	9.066	12	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:4:3:1:	4:4:4:	4:1:1:1:	P-4:C-4:N-3:H-1:	C-4:C-4:C-4:	C-4:H-1:O-1:O-1:	C(PHOO)(CH3)(NCC)(H)	N(CC[6a]HH)2(CCHP)	P(CCHN)(H)(O)2	C(PHOO)(CH3)(NCC)(H)	N(CC[6a]HH)2(CCHP)	P(CCHN)(H)(O)2	109.7215	0.958	2	109.7215	0.918	2	109.7215	0.918	2	109.7215	0.918	2	111.6636	16.436	81	111.6636	16.436	81
490	956	992	0:SP3_SP3_SP3	C	N	P	4:4:4:3:	4:4:1:	4:2:2:1:	C-4:C-4:P-4:N-3:	S-4:C-4:H-1:	C-4:O-2:O-2:O-1:	C(CF3)2(PO3)(NHS)	N(SC[6a]OO)(CCCP)(H)	P(CCCN)(OC)2(O)	C(CF3)2(PO3)(NHS)	N(SC[6a]OO)(CCCP)(H)	P(CCCN)(OC)2(O)	103.1580	0.000	1	103.1580	0.000	1	103.1580	0.000	1	103.1580	0.000	1	111.6636	16.436	81	111.6636	16.436	81
490	969	969	0:SP3_SP-NON_SP-NON	C	Ga	Ga	4:3:3:3:	4:1:1:	4:1:1:	Si-4:Ga-3:Ga-3:C-3:	C-4:I-1:I-1:	C-4:I-1:I-1:	C(SiC3)(GaII)2(CCC)	Ga(CGaSiC)(I)2	Ga(CGaSiC)(I)2	C(SiC3)(GaII)2(CCC)	Ga(CGaSiC)(I)2	Ga(CGaSiC)(I)2	98.5426	0.000	2	98.5426	0.000	2	98.5426	0.000	2	98.5426	0.000	2	100.2221	8.462	3	100.2221	8.462	3
490	969	969	0:SP3_SP-NON_SP-NON	C	Ga	Ga	4:4:3:3:	4:4:4:	4:4:4:	C-4:Si-4:Ga-3:Ga-3:	C-4:C-4:C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(SiC3)(GaCC)2	Ga(CGaSiC)(CCHH)2	Ga(CGaSiC)(CCHH)2	C(CC[6a]HH)(SiC3)(GaCC)2	Ga(CGaSiC)(CCHH)2	Ga(CGaSiC)(CCHH)2	103.5810	0.000	1	103.5810	0.000	1	103.5810	0.000	1	103.5810	0.000	1	100.2221	8.462	3	100.2221	8.462	3
490	969	984	0:SP3_SP-NON_SP-NON	C	Ga	Ga	4:4:3:3:	4:1:1:	4:2:1:1:	Ga-4:Si-4:Ga-3:C-3:	C-4:I-1:I-1:	C-4:O-2:I-1:I-1:	C(GaIIO)(SiC3)(GaII)(CCC)	Ga(CGaSiC)(I)2	Ga(CGaSiC)(OC)(I)2	C(GaIIO)(SiC3)(GaII)(CCC)	Ga(CGaSiC)(I)2	Ga(CGaSiC)(OC)(I)2	104.2100	0.000	2	104.2100	0.000	2	104.2100	0.000	2	104.2100	0.000	2	104.2100	0.000	2	104.2100	0.000	2
490	983	983	0:SP3_SP1_SP1	C	C	C	2:2:1:1:	4:1:	4:1:	C-2:C-2:H-1:H-1:	C-4:N-1:	C-4:N-1:	C(CN)2(H)2	C(CCHH)(N)	C(CCHH)(N)	C(CN)2(H)2	C(CCHH)(N)	C(CCHH)(N)	112.1095	0.971	2	112.1095	0.943	2	112.1095	0.943	2	112.1095	0.943	2	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	2:2:1:1:	4:2:	4:1:	C-2:C-2:H-1:H-1:	C-4:N-2:	C-4:N-1:	C(CN)2(H)2	C(CCHH)(NAs)	C(CCHH)(N)	C(CN)2(H)2	C(CCHH)(NAs)	C(CCHH)(N)	111.2550	0.000	1	111.2550	0.000	1	111.5225	0.143	2	111.5225	0.143	2	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	2:2:1:1:	4:2:	4:1:	C-2:C-2:H-1:H-1:	C-4:N-2:	C-4:N-1:	C(CN)2(H)2	C(CCHH)(NSb)	C(CCHH)(N)	C(CN)2(H)2	C(CCHH)(NSb)	C(CCHH)(N)	111.7900	0.000	1	111.7900	0.000	1	111.5225	0.143	2	111.5225	0.143	2	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	2:2:1:1:	4:2:	4:2:	C-2:C-2:H-1:H-1:	C-4:C-2:	C-4:C-2:	C(CC)2(H)2	C(CCHH)(CC)	C(CCHH)(CC)	C(CC)2(H)2	C(CCHH)(CC)	C(CCHH)(CC)	106.1200	0.000	1	106.1200	0.000	1	106.1200	0.000	1	106.1200	0.000	1	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	2:2:1:1:	4:4:	4:4:	C-2:C-2:H-1:H-1:	C-4:C-4:	C-4:N-4:	C(CC)(CN)(H)2	C(CCHH)(CH3)	C(CCHH)(NC3)	C(CC)(CN)(H)2	C(CCHH)(CH3)	C(CCHH)(NC3)	112.5060	0.000	1	112.5060	0.000	1	112.5060	0.000	1	112.5060	0.000	1	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	2:2:2:1:	4:2:	4:2:	C-2:C-2:C-2:F-1:	C-4:C-2:	C-4:C-2:	C(CC)3(F)	C(CCCF)(CC)	C(CCCF)(CC)	C(CC)3(F)	C(CCCF)(CC)	C(CCCF)(CC)	115.4400	0.000	1	115.4400	0.000	1	115.4400	0.000	1	115.4400	0.000	1	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	2:2:2:1:	4:3:	4:2:	C-2:C-2:C-2:F-1:	C-4:C-3:	C-4:C-2:	C(CC)3(F)	C(CCCF)(CClC)	C(CCCF)(CC)	C(CC)3(F)	C(CCCF)(CClC)	C(CCCF)(CC)	112.3810	5.320	2	112.3810	28.305	2	112.3810	28.305	2	112.3810	28.305	2	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	3:2:2:1:	2:4:	4:2:	N-3:C-2:C-2:H-1:	C-2:C-4:	C-4:C-2:	C(NCC)(CC)2(H)	C(CC[6a])(CCHN)	C(CCHN)(CSi)	C(NCC)(CC)2(H)	C(CC[6a])(CCHN)	C(CCHN)(CSi)	111.3680	0.000	1	111.3680	0.000	1	111.3680	0.000	1	111.3680	0.000	1	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	3:2:2:1:	3:4:	3:4:	C[6]-3:C-2:C-2:O-1:	N[5]-3:C-4:	N[5]-3:C-4:	C(C[6]C[6]2)(CN[5])2(O)	C(N[5]C[5]N[5])(CC[6]CO)	C(N[5]C[5]N[5])(CC[6]CO)	C(C[6]C[6]2)(CN[5])2(O)	C(N[5]C[5]N[5])(CC[6]CO)	C(N[5]C[5]N[5])(CC[6]CO)	107.0420	0.000	1	107.0420	0.000	1	107.0420	0.000	1	107.0420	0.000	1	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	3:2:2:1:	4:1:	4:1:	C[6]-3:C-2:C-2:H-1:	C-4:N-1:	C-4:N-1:	C(C[6]C[6]2)(CN)2(H)	C(CC[6]CH)(N)	C(CC[6]CH)(N)	C(C[6]C[6]2)(CN)2(H)	C(CC[6]CH)(N)	C(CC[6]CH)(N)	110.0080	0.000	1	110.0080	0.000	1	110.0080	0.000	1	109.6225	2.535	11	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	3:2:2:1:	4:1:	4:1:	C[6a]-3:C-2:C-2:H-1:	C-4:H-1:	C-4:H-1:	C(C[6a]C[6a]2)(CH)2(H)	C(CC[6a]CH)(H)	C(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH)2(H)	C(CC[6a]CH)(H)	C(CC[6a]CH)(H)	114.2610	0.000	1	114.2610	0.000	1	114.2610	0.000	1	109.6225	2.535	11	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	3:2:2:1:	4:1:	4:1:	C[6a]-3:C-2:C-2:H-1:	C-4:N-1:	C-4:N-1:	C(C[6a]C[6a]2)(CN)2(H)	C(CC[6a]CH)(N)	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CN)2(H)	C(CC[6a]CH)(N)	C(CC[6a]CH)(N)	109.0642	0.332	9	109.0642	0.110	9	109.0642	0.110	9	109.6225	2.535	11	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	3:3:2:2:	2:4:	2:4:	C-3:N-3:C-2:C-2:	C-2:C-4:	C-2:C-4:	C(CCC)(NCC)(CC)2	C(CC[6a])(CCCN)	C(CC[6a])(CCCN)	C(CCC)(NCC)(CC)2	C(CC[6a])(CCCN)	C(CC[6a])(CCCN)	108.6200	0.000	1	108.6200	0.000	1	108.6200	0.000	1	108.6200	0.000	1	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	3:3:2:2:	4:1:	4:1:	C[5a]-3:C[6a]-3:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CN)2	C(CC[5a]C[6a]C)(N)	C(CC[5a]C[6a]C)(N)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CN)2	C(CC[5a]C[6a]C)(N)	C(CC[5a]C[6a]C)(N)	103.5990	0.000	1	103.5990	0.000	1	103.5990	0.000	1	103.7795	0.065	2	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	3:3:2:2:	4:1:	4:1:	C[6a]-3:C[6]-3:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(CN)2	C(CC[6a]C[6]C)(N)	C(CC[6a]C[6]C)(N)	C(C[6a]C[6a]2)(C[6]C[6]2)(CN)2	C(CC[6a]C[6]C)(N)	C(CC[6a]C[6]C)(N)	103.9600	0.000	1	103.9600	0.000	1	103.9600	0.000	1	103.7795	0.065	2	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	3:4:2:2:	4:1:	4:1:	C-3:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(CC[6a]C)(CCHH)(CN)2	C(CC3)(N)	C(CC3)(N)	C(CC[6a]C)(CCHH)(CN)2	C(CC3)(N)	C(CC3)(N)	102.3680	0.000	1	102.3680	0.000	1	107.8512	8.637	6	107.3142	9.960	11	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	3:4:2:2:	4:1:	4:1:	C-3:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(CC[6a]C)(CH3)(CN)2	C(CC3)(N)	C(CC3)(N)	C(CC[6a]C)(CH3)(CN)2	C(CC3)(N)	C(CC3)(N)	106.7050	0.000	1	106.7050	0.000	1	107.8512	8.637	6	107.3142	9.960	11	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	3:4:2:2:	4:1:	4:1:	C-3:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(CPtN)(CC3)(CN)2	C(CC3)(N)	C(CC3)(N)	C(CPtN)(CC3)(CN)2	C(CC3)(N)	C(CC3)(N)	109.5085	0.523	4	109.5085	0.273	4	107.8512	8.637	6	107.3142	9.960	11	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	3:4:2:2:	4:1:	4:1:	C[6]-3:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(C[6]C[6,6a]C[6])(CC[6a]HH)(CN)2	C(CC[6]CC)(N)	C(CC[6]CC)(N)	C(C[6]C[6,6a]C[6])(CC[6a]HH)(CN)2	C(CC[6]CC)(N)	C(CC[6]CC)(N)	108.5680	0.156	2	108.5680	0.024	2	108.5680	0.024	2	107.3142	9.960	11	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	3:4:2:2:	4:1:	4:1:	C[6a]-3:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(C[6a]C[6a]2)(CC[6a]CC)(CN)2	C(CC[6a]CC)(N)	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CC[6a]CC)(CN)2	C(CC[6a]CC)(N)	C(CC[6a]CC)(N)	105.4043	4.504	3	105.4043	20.285	3	105.4043	20.285	3	107.3142	9.960	11	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:1:	2:4:	4:1:	C-4:C-2:C-2:H-1:	C-2:C-4:	C-4:N-1:	C(CCHH)(CC)(CN)(H)	C(CC[6a])(CCCH)	C(CCCH)(N)	C(CCHH)(CC)(CN)(H)	C(CC[6a])(CCCH)	C(CCCH)(N)	110.1870	1.580	2	110.1870	2.495	2	110.1870	2.495	2	110.1870	2.495	2	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:1:	4:1:	4:1:	C-4:C-2:C-2:H-1:	C-4:N-1:	C-4:N-1:	C(CC3)(CN)2(H)	C(CCCH)(N)	C(CCCH)(N)	C(CC3)(CN)2(H)	C(CCCH)(N)	C(CCCH)(N)	108.0060	1.369	2	108.0060	1.874	2	109.0424	0.821	12	108.9963	1.499	23	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:1:	4:1:	4:1:	C-4:C-2:C-2:H-1:	C-4:N-1:	C-4:N-1:	C(CCHH)(CN)2(H)	C(CCCH)(N)	C(CCCH)(N)	C(CCHH)(CN)2(H)	C(CCCH)(N)	C(CCCH)(N)	108.8760	0.687	2	108.8760	0.472	2	109.0424	0.821	12	108.9963	1.499	23	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:1:	4:1:	4:1:	C-4:C-2:C-2:H-1:	C-4:N-1:	C-4:N-1:	C(CC[6a]3)(CN)2(H)	C(CCCH)(N)	C(CCCH)(N)	C(CC[6a]3)(CN)2(H)	C(CCCH)(N)	C(CCCH)(N)	108.5465	0.544	2	108.5465	0.296	2	109.0424	0.821	12	108.9963	1.499	23	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:1:	4:1:	4:1:	C-4:C-2:C-2:H-1:	C-4:N-1:	C-4:N-1:	C(CC[6a]CH)(CN)2(H)	C(CCCH)(N)	C(CCCH)(N)	C(CC[6a]CH)(CN)2(H)	C(CCCH)(N)	C(CCCH)(N)	109.2140	0.106	2	109.2140	0.011	2	109.0424	0.821	12	108.9963	1.499	23	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:1:	4:1:	4:1:	C-4:C-2:C-2:H-1:	C-4:N-1:	C-4:N-1:	C(CC[6a]C[6]H)(CN)2(H)	C(CCCH)(N)	C(CCCH)(N)	C(CC[6a]C[6]H)(CN)2(H)	C(CCCH)(N)	C(CCCH)(N)	109.5880	0.601	3	109.5880	0.361	3	109.0424	0.821	12	108.9963	1.499	23	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:1:	4:1:	4:1:	C-4:C-2:C-2:H-1:	C-4:N-1:	C-4:N-1:	C(CC[6a]HH)(CN)2(H)	C(CCCH)(N)	C(CCCH)(N)	C(CC[6a]HH)(CN)2(H)	C(CCCH)(N)	C(CCCH)(N)	110.4600	0.000	1	110.4600	0.000	1	109.0424	0.821	12	108.9963	1.499	23	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:1:	4:1:	4:1:	C[5]-4:C-2:C-2:H-1:	C-4:N-1:	C-4:N-1:	C(C[5]C[5,6a]2C[6])(CN)2(H)	C(CC[5]CH)(N)	C(CC[5]CH)(N)	C(C[5]C[5,6a]2C[6])(CN)2(H)	C(CC[5]CH)(N)	C(CC[5]CH)(N)	107.8760	0.000	1	107.8760	0.000	1	109.5084	1.386	5	108.9963	1.499	23	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:1:	4:1:	4:1:	C[5]-4:C-2:C-2:H-1:	C-4:N-1:	C-4:N-1:	C(C[5]C[5,6a]C[5]C)(CN)2(H)	C(CC[5]CH)(N)	C(CC[5]CH)(N)	C(C[5]C[5,6a]C[5]C)(CN)2(H)	C(CC[5]CH)(N)	C(CC[5]CH)(N)	109.9165	0.859	4	109.9165	0.738	4	109.5084	1.386	5	108.9963	1.499	23	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:1:	4:1:	4:1:	C[6,6]-4:C-2:C-2:H-1:	C-4:N-1:	C-4:N-1:	C(C[6,6]C[3x6]2C)(CN)2(H)	C(CC[6,6]CH)(N)	C(CC[6,6]CH)(N)	C(C[6,6]C[3x6]2C)(CN)2(H)	C(CC[6,6]CH)(N)	C(CC[6,6]CH)(N)	109.3670	0.000	1	109.3670	0.000	1	107.6283	2.261	4	108.9963	1.499	23	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:1:	4:1:	4:1:	C[6,6]-4:C-2:C-2:H-1:	C-4:N-1:	C-4:N-1:	C(C[6,6]C[6,6]C[6]2)(CN)2(H)	C(CC[6,6]CH)(N)	C(CC[6,6]CH)(N)	C(C[6,6]C[6,6]C[6]2)(CN)2(H)	C(CC[6,6]CH)(N)	C(CC[6,6]CH)(N)	106.6130	1.270	2	106.6130	1.613	2	107.6283	2.261	4	108.9963	1.499	23	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:1:	4:1:	4:1:	C[6,6]-4:C-2:C-2:H-1:	C-4:N-1:	C-4:N-1:	C(C[6,6]C[6,6a]C[6,6]C[6])(CN)2(H)	C(CC[6,6]CH)(N)	C(CC[6,6]CH)(N)	C(C[6,6]C[6,6a]C[6,6]C[6])(CN)2(H)	C(CC[6,6]CH)(N)	C(CC[6,6]CH)(N)	107.9200	0.000	1	107.9200	0.000	1	107.6283	2.261	4	108.9963	1.499	23	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:1:	4:1:	4:1:	C[6]-4:C-2:C-2:H-1:	C-4:N-1:	C-4:N-1:	C(C[6]C[6,6a]C[6]H)(CN)2(H)	C(CC[6]CH)(N)	C(CC[6]CH)(N)	C(C[6]C[6,6a]C[6]H)(CN)2(H)	C(CC[6]CH)(N)	C(CC[6]CH)(N)	110.0830	0.000	1	110.0830	0.000	1	110.0830	0.000	1	108.9963	1.499	23	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:1:	4:1:	4:1:	N-4:C-2:C-2:H-1:	C-4:N-1:	C-4:N-1:	C(NH3)(CN)2(H)	C(CCHN)(N)	C(CCHN)(N)	C(NH3)(CN)2(H)	C(CCHN)(N)	C(CCHN)(N)	110.2670	0.000	1	110.2670	0.000	1	110.2670	0.000	1	108.9963	1.499	23	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:2:	4:2:	4:2:	C-4:C-2:C-2:O-2:	C-4:C-2:	C-4:C-2:	C(CC3)(CC)2(OC)	C(CCCO)(CC)	C(CCCO)(CC)	C(CC3)(CC)2(OC)	C(CCCO)(CC)	C(CCCO)(CC)	108.6330	0.000	1	108.6330	0.000	1	109.9817	1.728	3	109.9817	1.728	3	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:2:	4:2:	4:2:	C-4:C-2:C-2:O-2:	C-4:C-2:	C-4:C-2:	C(CCHH)(CC)2(OC)	C(CCCO)(CC)	C(CCCO)(CC)	C(CCHH)(CC)2(OC)	C(CCCO)(CC)	C(CCCO)(CC)	110.0530	0.000	1	110.0530	0.000	1	109.9817	1.728	3	109.9817	1.728	3	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:2:2:2:	4:2:	4:2:	C-4:C-2:C-2:O-2:	C-4:C-2:	C-4:C-2:	C(CF3)(CC)2(OC)	C(CCCO)(CC)	C(CCCO)(CC)	C(CF3)(CC)2(OC)	C(CCCO)(CC)	C(CCCO)(CC)	111.2590	0.000	1	111.2590	0.000	1	109.9817	1.728	3	109.9817	1.728	3	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:3:2:2:	2:4:	2:4:	N-4:C-3:C-2:C-2:	C-2:C-4:	C-2:C-4:	C(NCCH)(CCH)(CC)2	C(CC[6a])(CCCN)	C(CC[6a])(CCCN)	C(NCCH)(CCH)(CC)2	C(CC[6a])(CCCN)	C(CC[6a])(CCCN)	110.3300	0.000	1	110.3300	0.000	1	110.3300	0.000	1	110.3300	0.000	1	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:3:2:2:	4:1:	4:1:	C[5]-4:C[6a]-3:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CN)2	C(CC[6a]C[5]C)(N)	C(CC[6a]C[5]C)(N)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CN)2	C(CC[6a]C[5]C)(N)	C(CC[6a]C[5]C)(N)	106.5290	0.000	1	106.5290	0.000	1	106.5290	0.000	1	106.5290	0.000	1	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:4:2:2:	4:1:	4:1:	C-4:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(CCHH)2(CN)2	C(CC3)(N)	C(CC3)(N)	C(CCHH)2(CN)2	C(CC3)(N)	C(CC3)(N)	106.7830	1.113	2	106.7830	1.239	2	106.7857	2.366	15	106.9159	2.097	18	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:4:2:2:	4:1:	4:1:	C-4:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(CC[5a]HH)(CCCH)(CN)2	C(CC3)(N)	C(CC3)(N)	C(CC[5a]HH)(CCCH)(CN)2	C(CC3)(N)	C(CC3)(N)	106.4780	0.000	1	106.4780	0.000	1	106.7857	2.366	15	106.9159	2.097	18	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:4:2:2:	4:1:	4:1:	C-4:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(CC[6a]CH)(CCHH)(CN)2	C(CC3)(N)	C(CC3)(N)	C(CC[6a]CH)(CCHH)(CN)2	C(CC3)(N)	C(CC3)(N)	105.7060	0.000	1	105.7060	0.000	1	106.7857	2.366	15	106.9159	2.097	18	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:4:2:2:	4:1:	4:1:	C-4:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(CC[6a]CH)(CC[6a]HH)(CN)2	C(CC3)(N)	C(CC3)(N)	C(CC[6a]CH)(CC[6a]HH)(CN)2	C(CC3)(N)	C(CC3)(N)	105.9290	0.000	1	105.9290	0.000	1	106.7857	2.366	15	106.9159	2.097	18	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:4:2:2:	4:1:	4:1:	C-4:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(CC[6a]C[6]H)(CCHH)(CN)2	C(CC3)(N)	C(CC3)(N)	C(CC[6a]C[6]H)(CCHH)(CN)2	C(CC3)(N)	C(CC3)(N)	105.4050	0.234	3	105.4050	0.055	3	106.7857	2.366	15	106.9159	2.097	18	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:4:2:2:	4:1:	4:1:	C-4:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(CC[6a]HH)(CCHH)(CN)2	C(CC3)(N)	C(CC3)(N)	C(CC[6a]HH)(CCHH)(CN)2	C(CC3)(N)	C(CC3)(N)	107.7440	1.798	3	107.7440	3.233	3	106.7857	2.366	15	106.9159	2.097	18	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:4:2:2:	4:1:	4:1:	C-4:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(CC[6a]HH)(CCHN)(CN)2	C(CC3)(N)	C(CC3)(N)	C(CC[6a]HH)(CCHN)(CN)2	C(CC3)(N)	C(CC3)(N)	109.7330	0.000	1	109.7330	0.000	1	106.7857	2.366	15	106.9159	2.097	18	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:4:2:2:	4:1:	4:1:	C-4:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(CC[6a]HH)(CH3)(CN)2	C(CC3)(N)	C(CC3)(N)	C(CC[6a]HH)(CH3)(CN)2	C(CC3)(N)	C(CC3)(N)	107.9730	0.284	2	107.9730	0.081	2	106.7857	2.366	15	106.9159	2.097	18	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:4:2:2:	4:1:	4:1:	C-4:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(CC[6a]HP)(CH3)(CN)2	C(CC3)(N)	C(CC3)(N)	C(CC[6a]HP)(CH3)(CN)2	C(CC3)(N)	C(CC3)(N)	104.9800	0.000	1	104.9800	0.000	1	106.7857	2.366	15	106.9159	2.097	18	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:4:2:2:	4:1:	4:1:	C[5]-4:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(C[5]C[5,6]O[5]H)(CC[6a]HH)(CN)2	C(CC[5]CC)(N)	C(CC[5]CC)(N)	C(C[5]C[5,6]O[5]H)(CC[6a]HH)(CN)2	C(CC[5]CC)(N)	C(CC[5]CC)(N)	107.3090	0.000	1	107.3090	0.000	1	107.5673	0.494	3	106.9159	2.097	18	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:4:2:2:	4:1:	4:1:	C[5]-4:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(C[5]C[5,6a]O[5]H)(CH3)(CN)2	C(CC[5]CC)(N)	C(CC[5]CC)(N)	C(C[5]C[5,6a]O[5]H)(CH3)(CN)2	C(CC[5]CC)(N)	C(CC[5]CC)(N)	108.3630	0.000	1	108.3630	0.000	1	107.5673	0.494	3	106.9159	2.097	18	108.6377	6.341	84	108.6377	6.341	84
490	983	983	0:SP3_SP1_SP1	C	C	C	4:4:2:2:	4:1:	4:1:	C[5]-4:C-4:C-2:C-2:	C-4:N-1:	C-4:N-1:	C(C[5]C[5]2H)(CC[6a]HH)(CN)2	C(CC[5]CC)(N)	C(CC[5]CC)(N)	C(C[5]C[5]2H)(CC[6a]HH)(CN)2	C(CC[5]CC)(N)	C(CC[5]CC)(N)	107.0300	0.000	1	107.0300	0.000	1	107.5673	0.494	3	106.9159	2.097	18	108.6377	6.341	84	108.6377	6.341	84
490	983	992	0:SP3_SP1_SP3	C	C	P	3:4:2:1:	4:2:	3:3:3:4:	C[6a]-3:P-4:C-2:H-1:	C-4:C-2:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]3)(CC)(H)	C(CC[6a]HP)(CRu)	P(C[6a]C[6a]2)3(CC[6a]CH)	C(C[6a]C[6a]2)(PC[6a]3)(CC)(H)	C(CC[6a]HP)(CRu)	P(C[6a]C[6a]2)3(CC[6a]CH)	110.6920	0.000	1	110.6920	0.000	1	110.6920	0.000	1	110.6920	0.000	1	109.0386	8.747	11	109.0386	8.747	11
490	983	992	0:SP3_SP1_SP3	C	C	P	3:4:4:2:	4:2:	4:3:3:1:	C[6a]-3:C[3]-4:P-4:C-2:	C-4:C-2:	C-4:C[6a]-3:C[6a]-3:O-1:	C(C[6a]C[6a]2)(C[3]C[3]2H)(PC[6a]2O)(CC)	C(CC[6a]C[3]P)(CH)	P(CC[6a]C[3]C)(C[6a]C[6a]2)2(O)	C(C[6a]C[6a]2)(C[3]C[3]2H)(PC[6a]2O)(CC)	C(CC[6a]C[3]P)(CH)	P(CC[6a]C[3]C)(C[6a]C[6a]2)2(O)	110.3630	0.000	1	110.3630	0.000	1	110.3630	0.000	1	110.3630	0.000	1	109.0386	8.747	11	109.0386	8.747	11
490	983	992	0:SP3_SP1_SP3	C	C	P	4:2:1:1:	4:1:	3:3:3:4:	P-4:C-2:H-1:H-1:	C-4:N-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(PC[6a]3)(CN)(H)2	C(CHHP)(N)	P(C[6a]C[6a]2)3(CCHH)	C(PC[6a]3)(CN)(H)2	C(CHHP)(N)	P(C[6a]C[6a]2)3(CCHH)	114.3780	0.000	1	114.3780	0.000	1	114.3780	0.000	1	114.3780	0.000	1	109.0386	8.747	11	109.0386	8.747	11
490	983	992	0:SP3_SP1_SP3	C	C	P	4:2:1:1:	4:2:	4:2:2:1:	P-4:C-2:F-1:F-1:	C-4:C-2:	C-4:O-2:O-2:O-1:	C(PO3)(CC)(F)2	C(CFFP)(CC)	P(CCFF)(OC)2(O)	C(PO3)(CC)(F)2	C(CFFP)(CC)	P(CCFF)(OC)2(O)	112.1810	0.000	1	112.1810	0.000	1	112.1810	0.000	1	112.1810	0.000	1	109.0386	8.747	11	109.0386	8.747	11
490	983	992	0:SP3_SP1_SP3	C	C	P	4:2:2:1:	2:4:	3:4:4:1:	P-4:C-2:O-2:H-1:	C-2:C-4:	C[6a]-3:C[6]-4:C-4:O-1:	C(PC[6a]C[6]O)(CC)(OH)(H)	C(CC[6a])(CHOP)	P(C[6a]C[6a]2)(C[6]C[6]2H)(CCHO)(O)	C(PC[6a]C[6]O)(CC)(OH)(H)	C(CC[6a])(CHOP)	P(C[6a]C[6a]2)(C[6]C[6]2H)(CCHO)(O)	107.3950	0.000	1	107.3950	0.000	1	107.3950	0.000	1	107.3950	0.000	1	109.0386	8.747	11	109.0386	8.747	11
490	983	992	0:SP3_SP1_SP3	C	C	P	4:2:2:1:	4:2:	4:2:2:1:	P-4:C-2:O-2:H-1:	C-4:C-2:	C-4:O-2:O-2:O-1:	C(PO3)(CC)(OH)(H)	C(CHOP)(CC)	P(CCHO)(OC)2(O)	C(PO3)(CC)(OH)(H)	C(CHOP)(CC)	P(CCHO)(OC)2(O)	110.2760	0.000	1	110.2760	0.000	1	110.2760	0.000	1	110.2760	0.000	1	109.0386	8.747	11	109.0386	8.747	11
490	983	992	0:SP3_SP1_SP3	C	C	P	4:3:4:2:	4:2:	3:3:4:1:	C[3]-4:C[6]-3:P-4:C-2:	C-4:C-2:	C[6a]-3:C[6a]-3:C-4:O-1:	C(C[3]C[3]2H)(C[6]C[6]2)(PC[6a]2O)(CC)	C(CC[3]C[6]P)(CH)	P(C[6a]C[6a]2)2(CC[3]C[6]C)(O)	C(C[3]C[3]2H)(C[6]C[6]2)(PC[6a]2O)(CC)	C(CC[3]C[6]P)(CH)	P(C[6a]C[6a]2)2(CC[3]C[6]C)(O)	107.7760	0.000	1	107.7760	0.000	1	107.7760	0.000	1	107.7760	0.000	1	109.0386	8.747	11	109.0386	8.747	11
490	983	992	0:SP3_SP1_SP3	C	C	P	4:4:2:2:	4:2:	4:2:2:1:	C-4:P-4:C-2:O-2:	C-4:C-2:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)(CC)(OH)	C(CCOP)(CSi)	P(CCCO)(OC)2(O)	C(CH3)(PO3)(CC)(OH)	C(CCOP)(CSi)	P(CCCO)(OC)2(O)	104.1160	0.000	1	104.1160	0.000	1	104.1160	0.000	1	104.1160	0.000	1	109.0386	8.747	11	109.0386	8.747	11
490	983	992	0:SP3_SP1_SP3	C	C	P	4:4:3:2:	2:4:	4:2:2:1:	C-4:P-4:N-3:C-2:	C-2:C-4:	C-4:O-2:O-2:O-1:	C(CF3)(PO3)(NCH)(CC)	C(CC[6a])(CCNP)	P(CCCN)(OC)2(O)	C(CF3)(PO3)(NCH)(CC)	C(CC[6a])(CCNP)	P(CCCN)(OC)2(O)	108.4210	0.762	2	108.4210	0.581	2	108.4210	0.581	2	108.4210	0.581	2	109.0386	8.747	11	109.0386	8.747	11
490	983	992	0:SP3_SP1_SP3	C	C	P	4:4:4:2:	4:2:	3:3:3:4:	P-4:C-4:C-4:C-2:	C-4:C-2:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(PC[6a]3)(CH3)2(CC)	C(CCCP)(CRu)	P(C[6a]C[6a]2)3(CC3)	C(PC[6a]3)(CH3)2(CC)	C(CCCP)(CRu)	P(C[6a]C[6a]2)3(CC3)	105.4060	0.000	1	105.4060	0.000	1	105.4060	0.000	1	105.4060	0.000	1	109.0386	8.747	11	109.0386	8.747	11
490	983	999	0:SP3_SP1_SP3	C	C	N[5]	4:2:1:1:	4:2:	4:4:4:1:	N[5]-4:C-2:H-1:H-1:	C-4:C-2:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(CC)(H)2	C(CN[5]HH)(CC[6a])	N[5](C[5]C[5]HH)2(CCHH)(H)	C(N[5]C[5]2H)(CC)(H)2	C(CN[5]HH)(CC[6a])	N[5](C[5]C[5]HH)2(CCHH)(H){4|H<1>}	112.1070	0.000	1	112.1070	0.000	1	112.1070	0.000	1	112.1070	0.000	1	112.1070	0.000	1	112.1070	0.000	1
490	992	992	0:SP3_SP3_SP3	C	P	P	2:4:4:1:	4:2:1:1:	4:2:2:1:	S-2:P-4:P-4:H-1:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(SC[5])(PO3)2(H)	P(CHPS)(OH)(O)2	P(CHPS)(OH)2(O)	C(SC[5])(PO3)2(H)	P(CHPS)(OH)(O)2	P(CHPS)(OH)2(O)	118.6290	0.000	1	118.6290	0.000	1	118.6290	0.000	1	118.6290	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	3:4:4:1:	3:3:4:1:	3:3:4:1:	C[6a]-3:P-4:P-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(PC[6a]2O)2(H)	P(C[6a]C[6a]2)2(CC[6a]HP)(O)	P(C[6a]C[6a]2)2(CC[6a]HP)(O)	C(C[6a]C[6a]2)(PC[6a]2O)2(H)	P(C[6a]C[6a]2)2(CC[6a]HP)(O)	P(C[6a]C[6a]2)2(CC[6a]HP)(O)	112.3670	0.000	1	112.3670	0.000	1	112.3670	0.000	1	112.3670	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	3:4:4:1:	4:2:1:1:	4:1:1:1:	N-3:P-4:P-4:H-1:	C-4:O-2:O-1:O-1:	C-4:O-1:O-1:O-1:	C(NC[6a]H)(PO3)2(H)	P(CHNP)(OH)(O)2	P(CHNP)(O)3	C(NC[6a]H)(PO3)2(H)	P(CHNP)(OH)(O)2	P(CHNP)(O)3	116.3850	0.000	1	116.3850	0.000	1	116.3850	0.000	1	116.3850	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	3:4:4:1:	4:2:1:1:	4:2:2:1:	N-3:P-4:P-4:H-1:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(NC[5]H)(PO3)2(H)	P(CHNP)(OH)(O)2	P(CHNP)(OH)2(O)	C(NC[5]H)(PO3)2(H)	P(CHNP)(OH)(O)2	P(CHNP)(OH)2(O)	116.0020	0.000	1	116.0020	0.000	1	116.3112	1.260	9	116.3112	1.260	9	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	3:4:4:1:	4:2:1:1:	4:2:2:1:	N-3:P-4:P-4:H-1:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(NC[5a]H)(PO3)2(H)	P(CHNP)(OH)(O)2	P(CHNP)(OH)2(O)	C(NC[5a]H)(PO3)2(H)	P(CHNP)(OH)(O)2	P(CHNP)(OH)2(O)	117.2610	0.000	1	117.2610	0.000	1	116.3112	1.260	9	116.3112	1.260	9	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	3:4:4:1:	4:2:1:1:	4:2:2:1:	N-3:P-4:P-4:H-1:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(NC[6]H)(PO3)2(H)	P(CHNP)(OH)(O)2	P(CHNP)(OH)2(O)	C(NC[6]H)(PO3)2(H)	P(CHNP)(OH)(O)2	P(CHNP)(OH)2(O)	116.2197	1.226	7	116.2197	1.504	7	116.3112	1.260	9	116.3112	1.260	9	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	3:4:4:2:	4:2:2:1:	4:2:2:1:	C[6a]-3:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(PO3)2(OH)	P(CC[6a]OP)(OH)2(O)	P(CC[6a]OP)(OH)2(O)	C(C[6a]C[6a]2)(PO3)2(OH)	P(CC[6a]OP)(OH)2(O)	P(CC[6a]OP)(OH)2(O)	115.1873	0.841	3	115.1873	0.708	3	115.1873	0.708	3	115.1873	0.708	3	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:2:4:	3:3:2:4:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:N-2:C-4:	C[6a]-3:C[6a]-3:N-2:C-4:	C(PC[6a]2N)2(H)2	P(C[6a]C[6a]2)2(NC[3x6])(CHHP)	P(C[6a]C[6a]2)2(NC[3x6])(CHHP)	C(PC[6a]2N)2(H)2	P(C[6a]C[6a]2)2(NC[3x6])(CHHP)	P(C[6a]C[6a]2)2(NC[3x6])(CHHP)	121.4120	0.049	2	121.4120	0.002	2	119.5970	9.884	3	119.5970	9.884	3	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:2:4:	3:3:2:4:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:N-2:C-4:	C[6a]-3:C[6a]-3:N-2:C-4:	C(PC[6a]2N)2(H)2	P(C[6a]C[6a]2)2(NC[6a])(CHHP)	P(C[6a]C[6a]2)2(NC[6a])(CHHP)	C(PC[6a]2N)2(H)2	P(C[6a]C[6a]2)2(NC[6a])(CHHP)	P(C[6a]C[6a]2)2(NC[6a])(CHHP)	115.9670	0.000	1	115.9670	0.000	1	119.5970	9.884	3	119.5970	9.884	3	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:2:4:	3:3:4:1:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:N-2:C-4:	C[6a]-3:C[6a]-3:C-4:Se-1:	C(PC[6a]2Se)(PC[6a]2N)(H)2	P(C[6a]C[6a]2)2(NC[6a])(CHHP)	P(C[6a]C[6a]2)2(CHHP)(Se)	C(PC[6a]2Se)(PC[6a]2N)(H)2	P(C[6a]C[6a]2)2(NC[6a])(CHHP)	P(C[6a]C[6a]2)2(CHHP)(Se)	122.7330	0.000	1	122.7330	0.000	1	122.7330	0.000	1	122.7330	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:3:4:	2:4:1:1:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	O-2:C-4:O-1:O-1:	C(PC[6a]3)(PO3)(H)2	P(C[6a]C[6a]2)3(CHHP)	P(OC[6a])(CHHP)(O)2	C(PC[6a]3)(PO3)(H)2	P(C[6a]C[6a]2)3(CHHP)	P(OC[6a])(CHHP)(O)2	120.0600	0.000	1	120.0600	0.000	1	120.0600	0.000	1	120.0600	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:3:4:	3:3:3:4:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:C-4:	C(PC[6a]2N)2(H)2	P(C[6a]C[6a]2)2(NC[6a]Ni)(CHHP)	P(C[6a]C[6a]2)2(NC[6a]Ni)(CHHP)	C(PC[6a]2N)2(H)2	P(C[6a]C[6a]2)2(NC[6a]Ni)(CHHP)	P(C[6a]C[6a]2)2(NC[6a]Ni)(CHHP)	109.1970	0.000	1	109.1970	0.000	1	114.6345	59.133	2	114.6345	59.133	2	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:3:4:	3:3:3:4:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:C-4:	C(PC[6a]2N)2(H)2	P(C[6a]C[6a]2)2(NSiZn)(CHHP)	P(C[6a]C[6a]2)2(NSiZn)(CHHP)	C(PC[6a]2N)2(H)2	P(C[6a]C[6a]2)2(NSiZn)(CHHP)	P(C[6a]C[6a]2)2(NSiZn)(CHHP)	120.0720	0.000	1	120.0720	0.000	1	114.6345	59.133	2	114.6345	59.133	2	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:4:1:	3:3:4:1:	P-4:P-4:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:S-1:	C[6a]-3:C[6a]-3:C-4:S-1:	C(PC[6a]2S)2(F)2	P(C[6a]C[6a]2)2(CFFP)(S)	P(C[6a]C[6a]2)2(CFFP)(S)	C(PC[6a]2S)2(F)2	P(C[6a]C[6a]2)2(CFFP)(S)	P(C[6a]C[6a]2)2(CFFP)(S)	116.8860	0.000	1	116.8860	0.000	1	116.8860	0.000	1	119.1702	2.482	5	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:4:1:	3:3:4:1:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:Br-1:	C[6a]-3:C[6a]-3:C-4:Br-1:	C(PC[6a]2Br)2(H)2	P(C[6a]C[6a]2)2(CHHP)(Br)	P(C[6a]C[6a]2)2(CHHP)(Br)	C(PC[6a]2Br)2(H)2	P(C[6a]C[6a]2)2(CHHP)(Br)	P(C[6a]C[6a]2)2(CHHP)(Br)	119.5450	0.000	1	119.5450	0.000	1	119.5450	0.000	1	119.1702	2.482	5	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:4:1:	3:3:4:1:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:S-1:	C[6a]-3:C[6a]-3:C-4:S-1:	C(PC[6a]2S)2(H)2	P(C[6a]C[6a]2)2(CHHP)(S)	P(C[6a]C[6a]2)2(CHHP)(S)	C(PC[6a]2S)2(H)2	P(C[6a]C[6a]2)2(CHHP)(S)	P(C[6a]C[6a]2)2(CHHP)(S)	118.4540	0.000	1	118.4540	0.000	1	118.4540	0.000	1	119.1702	2.482	5	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:4:1:	3:3:4:1:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:Se-1:	C[6a]-3:C[6a]-3:C-4:Se-1:	C(PC[6a]2Se)2(H)2	P(C[6a]C[6a]2)2(CHHP)(Se)	P(C[6a]C[6a]2)2(CHHP)(Se)	C(PC[6a]2Se)2(H)2	P(C[6a]C[6a]2)2(CHHP)(Se)	P(C[6a]C[6a]2)2(CHHP)(Se)	120.4830	0.781	2	120.4830	0.609	2	120.4830	0.609	2	119.1702	2.482	5	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:4:2:	3:3:4:1:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:N-2:	C[6a]-3:C[6a]-3:C-4:S-1:	C(PC[6a]2N)(PC[6a]2S)(H)2	P(C[6a]C[6a]2)2(CHHP)(NP)	P(C[6a]C[6a]2)2(CHHP)(S)	C(PC[6a]2N)(PC[6a]2S)(H)2	P(C[6a]C[6a]2)2(CHHP)(NP)	P(C[6a]C[6a]2)2(CHHP)(S)	119.3905	2.266	2	119.3905	5.136	2	119.3905	5.136	2	117.0976	9.610	5	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:4:2:	3:3:4:1:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)2(H)2	P(C[6a]C[6a]2)2(CHHP)(OH)	P(C[6a]C[6a]2)2(CHHP)(O)	C(PC[6a]2O)2(H)2	P(C[6a]C[6a]2)2(CHHP)(OH)	P(C[6a]C[6a]2)2(CHHP)(O)	115.4305	3.958	2	115.4305	15.663	2	115.4305	15.663	2	117.0976	9.610	5	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:4:2:	3:3:4:1:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:Se-2:	C[6a]-3:C[6a]-3:C-4:Se-1:	C(PC[6a]2Se)2(H)2	P(C[6a]C[6a]2)2(CHHP)(SeI)	P(C[6a]C[6a]2)2(CHHP)(Se)	C(PC[6a]2Se)2(H)2	P(C[6a]C[6a]2)2(CHHP)(SeI)	P(C[6a]C[6a]2)2(CHHP)(Se)	115.8460	0.000	1	115.8460	0.000	1	115.8460	0.000	1	117.0976	9.610	5	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:4:2:	3:3:4:2:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:N-2:	C[6a]-3:C[6a]-3:C-4:N-2:	C(PC[6a]2N)2(H)2	P(C[6a]C[6a]2)2(CHHP)(NP)	P(C[6a]C[6a]2)2(CHHP)(NP)	C(PC[6a]2N)2(H)2	P(C[6a]C[6a]2)2(CHHP)(NP)	P(C[6a]C[6a]2)2(CHHP)(NP)	123.2510	0.000	1	123.2510	0.000	1	123.2510	0.000	1	115.2917	10.109	9	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:4:2:	3:3:4:2:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:O-2:	C(PC[6a]2O)2(H)2	P(C[6a]C[6a]2)2(CHHP)(OSb)	P(C[6a]C[6a]2)2(CHHP)(OSb)	C(PC[6a]2O)2(H)2	P(C[6a]C[6a]2)2(CHHP)(OSb)	P(C[6a]C[6a]2)2(CHHP)(OSb)	114.6280	0.501	2	114.6280	0.251	2	114.1071	1.265	7	115.2917	10.109	9	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:4:2:	3:3:4:2:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:O-2:	C(PC[6a]2O)2(H)2	P(C[6a]C[6a]2)2(CHHP)(OSn)	P(C[6a]C[6a]2)2(CHHP)(OSn)	C(PC[6a]2O)2(H)2	P(C[6a]C[6a]2)2(CHHP)(OSn)	P(C[6a]C[6a]2)2(CHHP)(OSn)	114.0805	1.511	2	114.0805	2.283	2	114.1071	1.265	7	115.2917	10.109	9	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:4:2:	3:3:4:2:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:O-2:	C(PC[6a]2O)2(H)2	P(C[6a]C[6a]2)2(CHHP)(OZn)	P(C[6a]C[6a]2)2(CHHP)(OZn)	C(PC[6a]2O)2(H)2	P(C[6a]C[6a]2)2(CHHP)(OZn)	P(C[6a]C[6a]2)2(CHHP)(OZn)	113.7777	1.447	3	113.7777	2.093	3	114.1071	1.265	7	115.2917	10.109	9	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:4:2:	3:3:4:2:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:S-2:	C[6a]-3:C[6a]-3:C-4:S-2:	C(PC[6a]2S)2(H)2	P(C[6a]C[6a]2)2(CHHP)(SPt)	P(C[6a]C[6a]2)2(CHHP)(SPt)	C(PC[6a]2S)2(H)2	P(C[6a]C[6a]2)2(CHHP)(SPt)	P(C[6a]C[6a]2)2(CHHP)(SPt)	115.6240	0.000	1	115.6240	0.000	1	115.6240	0.000	1	115.2917	10.109	9	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:4:3:	3:3:4:2:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:N-2:	C(PC[6a]2N)2(H)2	P(C[6a]C[6a]2)2(CHHP)(NSiH)	P(C[6a]C[6a]2)2(CHHP)(NSi)	C(PC[6a]2N)2(H)2	P(C[6a]C[6a]2)2(CHHP)(NSiH)	P(C[6a]C[6a]2)2(CHHP)(NSi)	116.2480	0.000	1	116.2480	0.000	1	116.2480	0.000	1	116.2480	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:4:4:	3:3:4:1:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:B-4:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2B)(PC[6a]2O)(H)2	P(C[6a]C[6a]2)2(CHHP)(BH3)	P(C[6a]C[6a]2)2(CHHP)(O)	C(PC[6a]2B)(PC[6a]2O)(H)2	P(C[6a]C[6a]2)2(CHHP)(BH3)	P(C[6a]C[6a]2)2(CHHP)(O)	114.6380	0.000	1	114.6380	0.000	1	114.6380	0.000	1	114.6380	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:3:4:4:	3:3:4:4:	P-4:P-4:H-1:H-1:	C[6a]-3:C[6a]-3:B-4:C-4:	C[6a]-3:C[6a]-3:B-4:C-4:	C(PC[6a]2B)2(H)2	P(C[6a]C[6a]2)2(BCl3)(CHHP)	P(C[6a]C[6a]2)2(BCl3)(CHHP)	C(PC[6a]2B)2(H)2	P(C[6a]C[6a]2)2(BCl3)(CHHP)	P(C[6a]C[6a]2)2(BCl3)(CHHP)	124.8060	0.000	1	124.8060	0.000	1	124.8060	0.000	1	124.8060	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:4:4:1:	3:4:4:1:	P-4:P-4:H-1:H-1:	C[6a]-3:C-4:B-4:H-1:	C[6a]-3:C-4:B-4:H-1:	C(PC[6a]BH)2(H)2	P(C[6a]C[6a]2)(CHHP)(BH3)(H)	P(C[6a]C[6a]2)(CHHP)(BH3)(H)	C(PC[6a]BH)2(H)2	P(C[6a]C[6a]2)(CHHP)(BH3)(H)	P(C[6a]C[6a]2)(CHHP)(BH3)(H)	112.8480	0.000	1	112.8480	0.000	1	112.8480	0.000	1	112.8480	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:4:4:4:	3:4:4:4:	P-4:P-4:H-1:H-1:	As[6a]-3:C-4:C-4:C-4:	As[6a]-3:C-4:C-4:C-4:	C(PAs[6a]CC)2(H)2	P(As[6a]C[6a,6a]2)(CHHP)(CH3)2	P(As[6a]C[6a,6a]2)(CHHP)(CH3)2	C(PAs[6a]CC)2(H)2	P(As[6a]C[6a,6a]2)(CHHP)(CH3)2	P(As[6a]C[6a,6a]2)(CHHP)(CH3)2	120.9870	0.000	1	120.9870	0.000	1	120.9870	0.000	1	121.5100	0.547	2	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	3:4:4:4:	3:4:4:4:	P-4:P-4:H-1:H-1:	P-3:C-4:C-4:C-4:	P-3:C-4:C-4:C-4:	C(PCCP)2(H)2	P(PC[6a]2)(CHHP)(CH3)2	P(PC[6a]2)(CHHP)(CH3)2	C(PCCP)2(H)2	P(PC[6a]2)(CHHP)(CH3)2	P(PC[6a]2)(CHHP)(CH3)2	122.0330	0.000	1	122.0330	0.000	1	122.0330	0.000	1	121.5100	0.547	2	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	4:1:1:1:	4:1:1:1:	P-4:P-4:H-1:H-1:	C-4:F-1:F-1:O-1:	C-4:F-1:F-1:O-1:	C(PFFO)2(H)2	P(CHHP)(F)2(O)	P(CHHP)(F)2(O)	C(PFFO)2(H)2	P(CHHP)(F)2(O)	P(CHHP)(F)2(O)	111.7265	0.278	2	111.7265	0.077	2	111.7265	0.077	2	111.7265	0.077	2	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	4:2:1:1:	4:2:1:1:	P-4:P-4:Cl-1:Cl-1:	C-4:O-2:O-1:O-1:	C-4:O-2:O-1:O-1:	C(PO3)2(Cl)2	P(CCl2P)(OC)(O)2	P(CCl2P)(OC)(O)2	C(PO3)2(Cl)2	P(CCl2P)(OC)(O)2	P(CCl2P)(OC)(O)2	113.8940	0.000	1	113.8940	0.000	1	113.8940	0.000	1	113.8940	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	4:2:1:1:	4:2:2:1:	P-4:P-4:H-1:H-1:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(PO3)2(H)2	P(CHHP)(OH)(O)2	P(CHHP)(OH)2(O)	C(PO3)2(H)2	P(CHHP)(OH)(O)2	P(CHHP)(OH)2(O)	116.9705	0.063	2	116.9705	0.004	2	116.9705	0.004	2	116.9705	0.004	2	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	4:2:2:1:	4:2:2:1:	P-4:P-4:H-1:H-1:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(PO3)2(H)2	P(CHHP)(OC)(OH)(O)	P(CHHP)(OC)(OH)(O)	C(PO3)2(H)2	P(CHHP)(OC)(OH)(O)	P(CHHP)(OC)(OH)(O)	115.4530	0.000	1	115.4530	0.000	1	115.4530	0.000	1	115.4530	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	4:4:2:1:	4:2:1:1:	P-4:P-4:H-1:H-1:	C-4:C-4:O-2:O-1:	C-4:O-2:H-1:O-1:	C(PCOO)(PHOO)(H)2	P(CHHN)(CHHP)(ONi)(O)	P(CHHP)(OH)(H)(O)	C(PCOO)(PHOO)(H)2	P(CHHN)(CHHP)(ONi)(O)	P(CHHP)(OH)(H)(O)	116.8140	0.000	1	116.8140	0.000	1	116.8140	0.000	1	116.8140	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	4:4:4:1:	4:4:4:1:	P-4:P-4:H-1:H-1:	C-4:C-4:C-4:Br-1:	C-4:C-4:C-4:Br-1:	C(PBrCC)2(H)2	P(CCCH)2(CHHP)(Br)	P(CCCH)2(CHHP)(Br)	C(PBrCC)2(H)2	P(CCCH)2(CHHP)(Br)	P(CCCH)2(CHHP)(Br)	123.0020	0.000	1	123.0020	0.000	1	123.0020	0.000	1	122.5848	20.433	5	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	4:4:4:1:	4:4:4:1:	P-4:P-4:H-1:H-1:	C-4:C-4:C-4:O-1:	C-4:C-4:C-4:O-1:	C(PCCO)2(H)2	P(CHHP)(CC3)2(O)	P(CHHP)(CC3)2(O)	C(PCCO)2(H)2	P(CHHP)(CC3)2(O)	P(CHHP)(CC3)2(O)	126.4550	2.362	2	126.4550	5.578	2	122.4805	27.172	4	122.5848	20.433	5	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	4:4:4:1:	4:4:4:1:	P-4:P-4:H-1:H-1:	C-4:C-4:C-4:O-1:	C-4:C-4:C-4:O-1:	C(PCCO)2(H)2	P(CHHP)(CH3)2(O)	P(CHHP)(CH3)2(O)	C(PCCO)2(H)2	P(CHHP)(CH3)2(O)	P(CHHP)(CH3)2(O)	118.5060	3.571	2	118.5060	12.751	2	122.4805	27.172	4	122.5848	20.433	5	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	4:4:4:2:	4:4:4:1:	P-4:P-4:H-1:H-1:	C-4:C-4:C-4:Se-2:	C-4:C-4:C-4:Se-1:	C(PSeCC)2(H)2	P(CCCH)2(CHHP)(SeI)	P(CCCH)2(CHHP)(Se)	C(PSeCC)2(H)2	P(CCCH)2(CHHP)(SeI)	P(CCCH)2(CHHP)(Se)	119.1380	0.000	1	119.1380	0.000	1	119.1380	0.000	1	119.1380	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:1:1:	4:4:4:4:	4:4:4:4:	P-4:P-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:C-4:C-4:C-4:	C(PC3)2(H)2	P(CHHP)(CH3)3	P(CHHP)(CH3)3	C(PC3)2(H)2	P(CHHP)(CH3)3	P(CHHP)(CH3)3	122.2730	0.000	1	122.2730	0.000	1	122.2730	0.000	1	122.2730	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:2:1:	3:3:4:2:	3:3:4:1:	P-4:P-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:S-2:	C[6a]-3:C[6a]-3:C-4:S-1:	C(PC[6a]2S)2(SNi)(H)	P(C[6a]C[6a]2)2(CHPS)(SNi)	P(C[6a]C[6a]2)2(CHPS)(S)	C(PC[6a]2S)2(SNi)(H)	P(C[6a]C[6a]2)2(CHPS)(SNi)	P(C[6a]C[6a]2)2(CHPS)(S)	119.3500	0.000	1	119.3500	0.000	1	119.3500	0.000	1	119.3500	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:2:1:	3:3:4:2:	3:3:4:2:	P-4:P-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:S-2:	C[6a]-3:C[6a]-3:C-4:S-2:	C(PC[6a]2S)2(SNi)(H)	P(C[6a]C[6a]2)2(CHPS)(SNi)	P(C[6a]C[6a]2)2(CHPS)(SNi)	C(PC[6a]2S)2(SNi)(H)	P(C[6a]C[6a]2)2(CHPS)(SNi)	P(C[6a]C[6a]2)2(CHPS)(SNi)	118.6990	0.000	1	118.6990	0.000	1	118.6990	0.000	1	118.6990	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:3:1:	3:3:3:4:	3:3:3:4:	P-4:P-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:C-4:	C(PC[6a]2N)2(CCO)(H)	P(C[6a]C[6a]2)2(NSiZn)(CCHP)	P(C[6a]C[6a]2)2(NSiZn)(CCHP)	C(PC[6a]2N)2(CCO)(H)	P(C[6a]C[6a]2)2(NSiZn)(CCHP)	P(C[6a]C[6a]2)2(NSiZn)(CCHP)	114.3890	0.000	1	114.3890	0.000	1	114.6360	0.122	2	114.6360	0.122	2	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:3:1:	3:3:3:4:	3:3:3:4:	P-4:P-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:C-4:	C(PC[6a]2N)2(CNN)(H)	P(C[6a]C[6a]2)2(NSiZn)(CCHP)	P(C[6a]C[6a]2)2(NSiZn)(CCHP)	C(PC[6a]2N)2(CNN)(H)	P(C[6a]C[6a]2)2(NSiZn)(CCHP)	P(C[6a]C[6a]2)2(NSiZn)(CCHP)	114.8830	0.000	1	114.8830	0.000	1	114.6360	0.122	2	114.6360	0.122	2	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:3:1:	3:3:4:1:	3:3:4:1:	P-4:P-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)2(NCC)(H)	P(C[6a]C[6a]2)2(CHNP)(O)	P(C[6a]C[6a]2)2(CHNP)(O)	C(PC[6a]2O)2(NCC)(H)	P(C[6a]C[6a]2)2(CHNP)(O)	P(C[6a]C[6a]2)2(CHNP)(O)	114.6870	0.000	1	114.6870	0.000	1	116.1505	4.284	2	116.1505	4.284	2	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:3:1:	3:3:4:1:	3:3:4:1:	P-4:P-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)2(NC[6a]H)(H)	P(C[6a]C[6a]2)2(CHNP)(O)	P(C[6a]C[6a]2)2(CHNP)(O)	C(PC[6a]2O)2(NC[6a]H)(H)	P(C[6a]C[6a]2)2(CHNP)(O)	P(C[6a]C[6a]2)2(CHNP)(O)	117.6140	0.000	1	117.6140	0.000	1	116.1505	4.284	2	116.1505	4.284	2	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:3:1:	3:3:4:2:	3:3:4:2:	P-4:P-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:O-2:	C(PC[6a]2O)2(NCC)(H)	P(C[6a]C[6a]2)2(CHNP)(OMn)	P(C[6a]C[6a]2)2(CHNP)(OMn)	C(PC[6a]2O)2(NCC)(H)	P(C[6a]C[6a]2)2(CHNP)(OMn)	P(C[6a]C[6a]2)2(CHNP)(OMn)	108.8413	0.713	8	108.8413	0.508	8	108.8413	0.508	8	110.0831	14.324	9	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:3:1:	3:3:4:2:	3:3:4:2:	P-4:P-4:S-3:H-1:	C[6a]-3:C[6a]-3:C-4:S-2:	C[6a]-3:C[6a]-3:C-4:S-2:	C(PC[6a]2S)2(SLi2)(H)	P(C[6a]C[6a]2)2(CHPS)(SLi)	P(C[6a]C[6a]2)2(CHPS)(SLi)	C(PC[6a]2S)2(SLi2)(H)	P(C[6a]C[6a]2)2(CHPS)(SLi)	P(C[6a]C[6a]2)2(CHPS)(SLi)	120.0180	0.000	1	120.0180	0.000	1	120.0180	0.000	1	110.0831	14.324	9	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:3:1:	4:2:2:1:	4:2:2:1:	P-4:P-4:C-3:H-1:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(PO3)2(CNO)(H)	P(CCHP)(OC)2(O)	P(CCHP)(OC)2(O)	C(PO3)2(CNO)(H)	P(CCHP)(OC)2(O)	P(CCHP)(OC)2(O)	118.1570	0.000	1	118.1570	0.000	1	118.1570	0.000	1	118.1570	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:1:	3:3:4:1:	3:3:4:1:	Ge[4]-4:P-4:P-4:H-1:	C[6a]-3:C[6a]-3:C-4:S-1:	C[6a]-3:C[6a]-3:C-4:S-1:	C(Ge[4]S[4]2Cl)(PC[6a]2S)2(H)	P(C[6a]C[6a]2)2(CGe[4]HP)(S)	P(C[6a]C[6a]2)2(CGe[4]HP)(S)	C(Ge[4]S[4]2Cl)(PC[6a]2S)2(H)	P(C[6a]C[6a]2)2(CGe[4]HP)(S)	P(C[6a]C[6a]2)2(CGe[4]HP)(S)	117.2190	0.000	1	117.2190	0.000	1	117.2190	0.000	1	118.1827	12.614	6	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:1:	3:3:4:1:	3:3:4:1:	P-4:P-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)2(CCHH)(H)	P(C[6a]C[6a]2)2(CCHP)(O)	P(C[6a]C[6a]2)2(CCHP)(O)	C(PC[6a]2O)2(CCHH)(H)	P(C[6a]C[6a]2)2(CCHP)(O)	P(C[6a]C[6a]2)2(CCHP)(O)	124.4030	0.000	1	124.4030	0.000	1	118.3754	15.489	5	118.1827	12.614	6	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:1:	3:3:4:1:	3:3:4:1:	P-4:P-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)2(CHHP)(H)	P(C[6a]C[6a]2)2(CCHP)(O)	P(C[6a]C[6a]2)2(CCHP)(O)	C(PC[6a]2O)2(CHHP)(H)	P(C[6a]C[6a]2)2(CCHP)(O)	P(C[6a]C[6a]2)2(CCHP)(O)	116.8685	2.348	4	116.8685	5.514	4	118.3754	15.489	5	118.1827	12.614	6	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:1:	3:3:4:2:	3:3:4:1:	P-4:P-4:B-4:H-1:	C[6a]-3:C[6a]-3:C-4:S-2:	C[6a]-3:C[6a]-3:C-4:S-1:	C(PC[6a]2S)2(BHHS)(H)	P(C[6a]C[6a]2)2(CBHP)(SB)	P(C[6a]C[6a]2)2(CBHP)(S)	C(PC[6a]2S)2(BHHS)(H)	P(C[6a]C[6a]2)2(CBHP)(SB)	P(C[6a]C[6a]2)2(CBHP)(S)	116.9240	0.000	1	116.9240	0.000	1	116.9240	0.000	1	116.9240	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:1:	4:2:1:1:	4:2:1:1:	N-4:P-4:P-4:H-1:	C-4:O-2:O-1:O-1:	C-4:O-2:O-1:O-1:	C(NCHH)(PO3)2(H)	P(CHNP)(OH)(O)2	P(CHNP)(OH)(O)2	C(NCHH)(PO3)2(H)	P(CHNP)(OH)(O)2	P(CHNP)(OH)(O)2	114.9770	0.000	1	114.9770	0.000	1	114.9770	0.000	1	114.9770	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:1:	4:2:1:1:	4:2:2:1:	C-4:P-4:P-4:H-1:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(CC[5]HH)(PO3)2(H)	P(CCHP)(OH)(O)2	P(CCHP)(OH)2(O)	C(CC[5]HH)(PO3)2(H)	P(CCHP)(OH)(O)2	P(CCHP)(OH)2(O)	112.4450	0.000	1	112.4450	0.000	1	114.0190	4.955	2	113.6985	5.293	8	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:1:	4:2:1:1:	4:2:2:1:	C-4:P-4:P-4:H-1:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(CHHN)(PO3)2(H)	P(CCHP)(OH)(O)2	P(CCHP)(OH)2(O)	C(CHHN)(PO3)2(H)	P(CCHP)(OH)(O)2	P(CCHP)(OH)2(O)	115.5930	0.000	1	115.5930	0.000	1	114.0190	4.955	2	113.6985	5.293	8	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:1:	4:2:1:1:	4:2:2:1:	N-4:P-4:P-4:H-1:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(NCHH)(PO3)2(H)	P(CHNP)(OH)(O)2	P(CHNP)(OH)2(O)	C(NCHH)(PO3)2(H)	P(CHNP)(OH)(O)2	P(CHNP)(OH)2(O)	114.2585	2.925	4	114.2585	8.555	4	114.2585	8.555	4	113.6985	5.293	8	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:1:	4:2:1:1:	4:2:2:1:	N[5]-4:P-4:P-4:H-1:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(N[5]C[5]2H)(PO3)2(H)	P(CN[5]HP)(OH)(O)2	P(CN[5]HP)(OH)2(O)	C(N[5]C[5]2H)(PO3)2(H)	P(CN[5]HP)(OH)(O)2	P(CN[5]HP)(OH)2(O)	112.8990	0.000	1	112.8990	0.000	1	112.8990	0.000	1	113.6985	5.293	8	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:1:	4:2:1:1:	4:2:2:1:	N[6]-4:P-4:P-4:H-1:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(N[6]C[6]2H)(PO3)2(H)	P(CN[6]HP)(OH)(O)2	P(CN[6]HP)(OH)2(O)	C(N[6]C[6]2H)(PO3)2(H)	P(CN[6]HP)(OH)(O)2	P(CN[6]HP)(OH)2(O)	111.6170	0.000	1	111.6170	0.000	1	111.6170	0.000	1	113.6985	5.293	8	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:1:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:H-1:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CC[5]HH)(PO3)2(H)	P(CCHP)(OC)2(O)	P(CCHP)(OC)2(O)	C(CC[5]HH)(PO3)2(H)	P(CCHP)(OC)2(O)	P(CCHP)(OC)2(O)	112.3060	0.000	1	112.3060	0.000	1	112.0820	4.281	3	112.1222	2.861	4	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:1:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:H-1:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CC[6a]HH)(PO3)2(H)	P(CCHP)(OC)2(O)	P(CCHP)(OC)2(O)	C(CC[6a]HH)(PO3)2(H)	P(CCHP)(OC)2(O)	P(CCHP)(OC)2(O)	109.9100	0.000	1	109.9100	0.000	1	112.0820	4.281	3	112.1222	2.861	4	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:1:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:H-1:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CHHN)(PO3)2(H)	P(CCHP)(OC)2(O)	P(CCHP)(OC)2(O)	C(CHHN)(PO3)2(H)	P(CCHP)(OC)2(O)	P(CCHP)(OC)2(O)	114.0300	0.000	1	114.0300	0.000	1	112.0820	4.281	3	112.1222	2.861	4	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:1:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:O-1:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)2(O)	P(CCOP)(OZn)2(O)	P(CCOP)(OZn)2(O)	C(CH3)(PO3)2(O)	P(CCOP)(OZn)2(O)	P(CCOP)(OZn)2(O)	112.2430	0.000	1	112.2430	0.000	1	112.2430	0.000	1	112.1222	2.861	4	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:1:1:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-1:O-1:O-1:	C(CCHH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(O)3	C(CCHH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(O)3	111.6465	1.285	8	111.6465	1.652	8	111.6465	1.652	8	111.6465	1.652	8	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-2:O-1:O-1:	C(CC[6]HH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)(O)2	C(CC[6]HH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)(O)2	110.6230	0.000	1	110.6230	0.000	1	115.0032	10.440	6	115.0032	10.440	6	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-2:O-1:O-1:	C(CH3)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)(O)2	C(CH3)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)(O)2	117.3557	2.380	3	117.3557	5.666	3	115.0032	10.440	6	115.0032	10.440	6	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-2:O-1:O-1:	C(CN[5]HH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)(O)2	C(CN[5]HH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)(O)2	112.8000	0.000	1	112.8000	0.000	1	115.0032	10.440	6	115.0032	10.440	6	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-2:O-1:O-1:	C(CN[5a]HH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)(O)2	C(CN[5a]HH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)(O)2	114.5290	0.000	1	114.5290	0.000	1	115.0032	10.440	6	115.0032	10.440	6	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(CAsHH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	C(CAsHH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	114.5960	0.000	1	114.5960	0.000	1	113.1362	5.170	10	112.5043	6.450	12	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(CCHH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	C(CCHH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	111.9560	0.000	1	111.9560	0.000	1	113.1362	5.170	10	112.5043	6.450	12	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(CC[5a]HH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	C(CC[5a]HH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	115.6830	0.000	1	115.6830	0.000	1	113.1362	5.170	10	112.5043	6.450	12	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(CC[6]HH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	C(CC[6]HH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	114.0130	0.000	1	114.0130	0.000	1	113.1362	5.170	10	112.5043	6.450	12	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	C(CH3)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	114.7890	0.000	1	114.7890	0.000	1	113.1362	5.170	10	112.5043	6.450	12	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(CHHP)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	C(CHHP)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	114.4270	0.000	1	114.4270	0.000	1	113.1362	5.170	10	112.5043	6.450	12	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(CHHS)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	C(CHHS)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	113.8640	0.000	1	113.8640	0.000	1	113.1362	5.170	10	112.5043	6.450	12	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(CN[5]CC)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	C(CN[5]CC)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	108.3420	0.000	1	108.3420	0.000	1	113.1362	5.170	10	112.5043	6.450	12	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(CN[5]HH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	C(CN[5]HH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	113.3470	0.000	1	113.3470	0.000	1	113.1362	5.170	10	112.5043	6.450	12	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(CN[6]HH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	C(CN[6]HH)(PO3)2(OH)	P(CCOP)(OH)(O)2	P(CCOP)(OH)2(O)	110.3450	0.000	1	110.3450	0.000	1	113.1362	5.170	10	112.5043	6.450	12	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:2:2:1:	C[4]-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(C[4]C[4]2N[5])(PO3)2(OH)	P(CC[4]OP)(OH)(O)2	P(CC[4]OP)(OH)2(O)	C(C[4]C[4]2N[5])(PO3)2(OH)	P(CC[4]OP)(OH)(O)2	P(CC[4]OP)(OH)2(O)	108.8610	0.000	1	108.8610	0.000	1	108.8610	0.000	1	112.5043	6.450	12	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:1:1:	4:2:2:1:	C[5]-4:P-4:P-4:O-2:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(C[5]C[5]2N[5])(PO3)2(OH)	P(CC[5]OP)(OH)(O)2	P(CC[5]OP)(OH)2(O)	C(C[5]C[5]2N[5])(PO3)2(OH)	P(CC[5]OP)(OH)(O)2	P(CC[5]OP)(OH)2(O)	109.8290	0.000	1	109.8290	0.000	1	109.8290	0.000	1	112.5043	6.450	12	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-1:O-1:	C(CCHH)(PO3)2(OH)	P(CCOP)(ONi)(OH)(O)	P(CCOP)(ONi)(O)2	C(CCHH)(PO3)2(OH)	P(CCOP)(ONi)(OH)(O)	P(CCOP)(ONi)(O)2	113.2610	0.000	1	113.2610	0.000	1	113.2610	0.000	1	113.2610	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CCHH)(PO3)2(OH)	P(CCOP)(OCo)(OH)(O)	P(CCOP)(OCo)(OH)(O)	C(CCHH)(PO3)2(OH)	P(CCOP)(OCo)(OH)(O)	P(CCOP)(OCo)(OH)(O)	113.6050	0.000	1	113.6050	0.000	1	111.6743	1.360	18	111.6743	1.360	18	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CCHH)(PO3)2(OH)	P(CCOP)(OCu)(OH)(O)	P(CCOP)(OCu)(OH)(O)	C(CCHH)(PO3)2(OH)	P(CCOP)(OCu)(OH)(O)	P(CCOP)(OCu)(OH)(O)	110.5750	0.000	1	110.5750	0.000	1	111.6743	1.360	18	111.6743	1.360	18	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CCHH)(PO3)2(OH)	P(CCOP)(OMg)(OH)(O)	P(CCOP)(OMg)(OH)(O)	C(CCHH)(PO3)2(OH)	P(CCOP)(OMg)(OH)(O)	P(CCOP)(OMg)(OH)(O)	111.0040	0.458	2	111.0040	0.210	2	111.6743	1.360	18	111.6743	1.360	18	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CCHH)(PO3)2(OH)	P(CCOP)(ONi)(OH)(O)	P(CCOP)(ONi)(OH)(O)	C(CCHH)(PO3)2(OH)	P(CCOP)(ONi)(OH)(O)	P(CCOP)(ONi)(OH)(O)	110.9640	0.000	1	110.9640	0.000	1	111.6743	1.360	18	111.6743	1.360	18	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)2(OH)	P(CCOP)(OCo)(OH)(O)	P(CCOP)(OCo)(OH)(O)	C(CH3)(PO3)2(OH)	P(CCOP)(OCo)(OH)(O)	P(CCOP)(OCo)(OH)(O)	111.4020	0.000	1	111.4020	0.000	1	111.6743	1.360	18	111.6743	1.360	18	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)2(OH)	P(CCOP)(OCu)(OH)(O)	P(CCOP)(OCu)(OH)(O)	C(CH3)(PO3)2(OH)	P(CCOP)(OCu)(OH)(O)	P(CCOP)(OCu)(OH)(O)	113.6930	0.000	1	113.6930	0.000	1	111.6743	1.360	18	111.6743	1.360	18	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)2(OH)	P(CCOP)(OH)2(O)	P(CCOP)(OH)2(O)	C(CH3)(PO3)2(OH)	P(CCOP)(OH)2(O)	P(CCOP)(OH)2(O)	111.5567	0.458	3	111.5567	0.210	3	111.6743	1.360	18	111.6743	1.360	18	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)2(OH)	P(CCOP)(OMg)(OH)(O)	P(CCOP)(OMg)(OH)(O)	C(CH3)(PO3)2(OH)	P(CCOP)(OMg)(OH)(O)	P(CCOP)(OMg)(OH)(O)	110.9240	0.000	1	110.9240	0.000	1	111.6743	1.360	18	111.6743	1.360	18	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)2(OH)	P(CCOP)(ONi)(OH)(O)	P(CCOP)(ONi)(OH)(O)	C(CH3)(PO3)2(OH)	P(CCOP)(ONi)(OH)(O)	P(CCOP)(ONi)(OH)(O)	111.0235	0.004	2	111.0235	0.000	2	111.6743	1.360	18	111.6743	1.360	18	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CN[5]HH)(PO3)2(OH)	P(CCOP)(OCu)(OH)(O)	P(CCOP)(OCu)(OH)(O)	C(CN[5]HH)(PO3)2(OH)	P(CCOP)(OCu)(OH)(O)	P(CCOP)(OCu)(OH)(O)	111.7840	0.000	1	111.7840	0.000	1	111.6743	1.360	18	111.6743	1.360	18	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CN[5]HH)(PO3)2(OH)	P(CCOP)(OMn)(OH)(O)	P(CCOP)(OMn)(OH)(O)	C(CN[5]HH)(PO3)2(OH)	P(CCOP)(OMn)(OH)(O)	P(CCOP)(OMn)(OH)(O)	113.0790	0.000	1	113.0790	0.000	1	111.6743	1.360	18	111.6743	1.360	18	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CN[5]HH)(PO3)2(OH)	P(CCOP)(ONi)(OH)(O)	P(CCOP)(ONi)(OH)(O)	C(CN[5]HH)(PO3)2(OH)	P(CCOP)(ONi)(OH)(O)	P(CCOP)(ONi)(OH)(O)	112.8390	0.000	1	112.8390	0.000	1	111.6743	1.360	18	111.6743	1.360	18	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CN[5]HH)(PO3)2(OH)	P(CCOP)(OZn)(OH)(O)	P(CCOP)(OZn)(OH)(O)	C(CN[5]HH)(PO3)2(OH)	P(CCOP)(OZn)(OH)(O)	P(CCOP)(OZn)(OH)(O)	111.2735	2.624	2	111.2735	6.886	2	111.6743	1.360	18	111.6743	1.360	18	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:2:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-2:	C(CCHH)(PO3)2(OH)	P(CCOP)(ONi)(OH)(O)	P(CCOP)(ONi)2(OH)	C(CCHH)(PO3)2(OH)	P(CCOP)(ONi)(OH)(O)	P(CCOP)(ONi)2(OH)	112.3850	0.000	1	112.3850	0.000	1	111.8707	1.857	6	111.8707	1.857	6	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:2:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-2:	C(CH3)(PO3)2(OH)	P(CCOP)(OCo)(OH)(O)	P(CCOP)(OCo)(OH)2	C(CH3)(PO3)2(OH)	P(CCOP)(OCo)(OH)(O)	P(CCOP)(OCo)(OH)2	111.2275	0.040	2	111.2275	0.002	2	111.8707	1.857	6	111.8707	1.857	6	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:2:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-2:	C(CH3)(PO3)2(OH)	P(CCOP)(ONi)(OH)(O)	P(CCOP)(ONi)(OH)2	C(CH3)(PO3)2(OH)	P(CCOP)(ONi)(OH)(O)	P(CCOP)(ONi)(OH)2	110.9795	0.279	2	110.9795	0.078	2	111.8707	1.857	6	111.8707	1.857	6	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:2:2:1:	4:2:2:2:	C-4:P-4:P-4:O-2:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-2:	C(CH3)(PO3)2(OH)	P(CCOP)(OZn)(OH)(O)	P(CCOP)(OZn)2(OH)	C(CH3)(PO3)2(OH)	P(CCOP)(OZn)(OH)(O)	P(CCOP)(OZn)2(OH)	114.4250	0.000	1	114.4250	0.000	1	111.8707	1.857	6	111.8707	1.857	6	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:3:2:1:	4:3:2:1:	C-4:P-4:P-4:O-2:	C-4:O-3:O-2:O-1:	C-4:O-3:O-2:O-1:	C(CCHH)(PO3)2(OMo)	P(CCOP)(OMo2)(OMo)(O)	P(CCOP)(OMo2)(OMo)(O)	C(CCHH)(PO3)2(OMo)	P(CCOP)(OMo2)(OMo)(O)	P(CCOP)(OMo2)(OMo)(O)	109.2880	1.235	2	109.2880	1.524	2	109.2880	1.524	2	109.2880	1.524	2	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:2:	4:4:1:1:	4:4:1:1:	P-4:P-4:C-4:O-2:	C-4:C-4:O-1:O-1:	C-4:C-4:O-1:O-1:	C(PCOO)2(CH3)(OH)	P(CCOP)(CHHN)(O)2	P(CCOP)(CHHN)(O)2	C(PCOO)2(CH3)(OH)	P(CCOP)(CHHN)(O)2	P(CCOP)(CHHN)(O)2	114.3790	0.000	1	114.3790	0.000	1	114.3790	0.000	1	114.3790	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:3:	4:2:2:1:	4:2:2:1:	C-4:P-4:P-4:N-3:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CCHH)(PO3)2(NCH)	P(CCNP)(OH)2(O)	P(CCNP)(OH)2(O)	C(CCHH)(PO3)2(NCH)	P(CCNP)(OH)2(O)	P(CCNP)(OH)2(O)	111.2150	0.000	1	111.2150	0.000	1	111.2150	0.000	1	111.2150	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:4:	4:2:1:1:	4:1:1:1:	C-4:N-4:P-4:P-4:	C-4:O-2:O-1:O-1:	C-4:O-1:O-1:O-1:	C(CH3)(NH3)(PO3)2	P(CCNP)(OH)(O)2	P(CCNP)(O)3	C(CH3)(NH3)(PO3)2	P(CCNP)(OH)(O)2	P(CCNP)(O)3	114.4842	1.722	5	114.4842	2.965	5	114.4842	2.965	5	114.4842	2.965	5	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:4:	4:2:1:1:	4:2:1:1:	C-4:N-4:P-4:P-4:	C-4:O-2:O-1:O-1:	C-4:O-2:O-1:O-1:	C(CCHH)(NH3)(PO3)2	P(CCNP)(OH)(O)2	P(CCNP)(OH)(O)2	C(CCHH)(NH3)(PO3)2	P(CCNP)(OH)(O)2	P(CCNP)(OH)(O)2	113.6483	3.318	4	113.6483	11.011	4	114.2355	3.183	17	114.3270	2.795	20	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:4:	4:2:1:1:	4:2:1:1:	C-4:N-4:P-4:P-4:	C-4:O-2:O-1:O-1:	C-4:O-2:O-1:O-1:	C(CH3)(NH3)(PO3)2	P(CCNP)(OH)(O)2	P(CCNP)(OH)(O)2	C(CH3)(NH3)(PO3)2	P(CCNP)(OH)(O)2	P(CCNP)(OH)(O)2	114.4162	1.158	13	114.4162	1.341	13	114.2355	3.183	17	114.3270	2.795	20	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:4:	4:2:1:1:	4:2:1:1:	C[3]-4:N-4:P-4:P-4:	C-4:O-2:O-1:O-1:	C-4:O-2:O-1:O-1:	C(C[3]C[3]2H)(NH3)(PO3)2	P(CC[3]NP)(OH)(O)2	P(CC[3]NP)(OH)(O)2	C(C[3]C[3]2H)(NH3)(PO3)2	P(CC[3]NP)(OH)(O)2	P(CC[3]NP)(OH)(O)2	114.4860	0.000	1	114.4860	0.000	1	114.4860	0.000	1	114.3270	2.795	20	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:4:	4:2:1:1:	4:2:1:1:	N-4:C-4:P-4:P-4:	C-4:O-2:O-1:O-1:	C-4:O-2:O-1:O-1:	C(NNiHH)(CH3)(PO3)2	P(CCNP)(ONi)(O)2	P(CCNP)(ONi)(O)2	C(NNiHH)(CH3)(PO3)2	P(CCNP)(ONi)(O)2	P(CCNP)(ONi)(O)2	114.3090	0.000	1	114.3090	0.000	1	115.0250	1.025	2	114.3270	2.795	20	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:4:	4:2:1:1:	4:2:1:1:	N-4:C-4:P-4:P-4:	C-4:O-2:O-1:O-1:	C-4:O-2:O-1:O-1:	C(NZnHH)(CH3)(PO3)2	P(CCNP)(OZn)(O)2	P(CCNP)(OZn)(O)2	C(NZnHH)(CH3)(PO3)2	P(CCNP)(OZn)(O)2	P(CCNP)(OZn)(O)2	115.7410	0.000	1	115.7410	0.000	1	115.0250	1.025	2	114.3270	2.795	20	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:4:	4:2:1:1:	4:2:2:1:	C-4:N-4:P-4:P-4:	C-4:O-2:O-1:O-1:	C-4:O-2:O-2:O-1:	C(CCHH)(NH3)(PO3)2	P(CCNP)(OH)(O)2	P(CCNP)(OH)2(O)	C(CCHH)(NH3)(PO3)2	P(CCNP)(OH)(O)2	P(CCNP)(OH)2(O)	111.8945	1.408	2	111.8945	1.982	2	111.8945	1.982	2	111.8945	1.982	2	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:4:	4:2:2:1:	4:1:1:1:	C-4:N-4:P-4:P-4:	C-4:O-2:O-2:O-1:	C-4:O-1:O-1:O-1:	C(CH3)(NH3)(PO3)2	P(CCNP)(OH)2(O)	P(CCNP)(O)3	C(CH3)(NH3)(PO3)2	P(CCNP)(OH)2(O)	P(CCNP)(O)3	113.1450	0.000	1	113.1450	0.000	1	113.1450	0.000	1	113.1450	0.000	1	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:4:	4:2:2:1:	4:2:1:1:	N-4:C-4:P-4:P-4:	C-4:O-2:O-2:O-1:	C-4:O-2:O-1:O-1:	C(NNiHH)(CCHH)(PO3)2	P(CCNP)(ONi)(OH)(O)	P(CCNP)(ONi)(O)2	C(NNiHH)(CCHH)(PO3)2	P(CCNP)(ONi)(OH)(O)	P(CCNP)(ONi)(O)2	113.3280	0.000	1	113.3280	0.000	1	112.6497	0.346	3	112.6497	0.346	3	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:4:	4:2:2:1:	4:2:1:1:	N-4:C-4:P-4:P-4:	C-4:O-2:O-2:O-1:	C-4:O-2:O-1:O-1:	C(NNiHH)(CH3)(PO3)2	P(CCNP)(ONi)(OH)(O)	P(CCNP)(ONi)(O)2	C(NNiHH)(CH3)(PO3)2	P(CCNP)(ONi)(OH)(O)	P(CCNP)(ONi)(O)2	112.3105	0.035	2	112.3105	0.001	2	112.6497	0.346	3	112.6497	0.346	3	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:4:	4:2:2:1:	4:2:2:1:	C-4:C-4:P-4:P-4:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CC[6a]HH)2(PO3)2	P(CCCP)(OC)2(O)	P(CCCP)(OC)2(O)	C(CC[6a]HH)2(PO3)2	P(CCCP)(OC)2(O)	P(CCCP)(OC)2(O)	111.4270	1.194	3	111.4270	1.425	3	111.4270	1.425	3	111.1494	0.865	5	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:4:	4:2:2:1:	4:2:2:1:	C-4:N-4:P-4:P-4:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CC[6a]HH)(NNiHH)(PO3)2	P(CCNP)(ONi)2(O)	P(CCNP)(ONi)2(O)	C(CC[6a]HH)(NNiHH)(PO3)2	P(CCNP)(ONi)2(O)	P(CCNP)(ONi)2(O)	110.8570	0.000	1	110.8570	0.000	1	110.7330	0.031	2	111.1494	0.865	5	114.5119	13.922	188	114.5119	13.922	188
490	992	992	0:SP3_SP3_SP3	C	P	P	4:4:4:4:	4:2:2:1:	4:2:2:1:	C-4:N-4:P-4:P-4:	C-4:O-2:O-2:O-1:	C-4:O-2:O-2:O-1:	C(CH3)(NH3)(PO3)2	P(CCNP)(OCu)(OH)(O)	P(CCNP)(OCu)(OH)(O)	C(CH3)(NH3)(PO3)2	P(CCNP)(OCu)(OH)(O)	P(CCNP)(OCu)(OH)(O)	110.6090	0.000	1	110.6090	0.000	1	110.7330	0.031	2	111.1494	0.865	5	114.5119	13.922	188	114.5119	13.922	188
490	992	999	0:SP3_SP3_SP3	C	P	N[5]	4:4:4:1:	4:2:1:1:	4:4:4:1:	N[5]-4:P-4:P-4:H-1:	C-4:O-2:O-1:O-1:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(PO3)2(H)	P(CN[5]HP)(OH)(O)2	N[5](C[5]C[5]HH)2(CHPP)(H)	C(N[5]C[5]2H)(PO3)2(H)	P(CN[5]HP)(OH)(O)2	N[5](C[5]C[5]HH)2(CHPP)(H){4|H<1>}	115.5300	0.000	1	115.5300	0.000	1	115.5300	0.000	1	115.5300	0.000	1	112.9515	13.297	2	112.9515	13.297	2
490	992	999	0:SP3_SP3_SP3	C	P	N[5]	4:4:4:1:	4:2:2:1:	4:4:4:1:	N[5]-4:P-4:P-4:H-1:	C-4:O-2:O-2:O-1:	C[5]-4:C[5]-4:C-4:H-1:	C(N[5]C[5]2H)(PO3)2(H)	P(CN[5]HP)(OH)2(O)	N[5](C[5]C[5]HH)2(CHPP)(H)	C(N[5]C[5]2H)(PO3)2(H)	P(CN[5]HP)(OH)2(O)	N[5](C[5]C[5]HH)2(CHPP)(H){4|H<1>}	110.3730	0.000	1	110.3730	0.000	1	110.3730	0.000	1	110.3730	0.000	1	112.9515	13.297	2	112.9515	13.297	2
494	366	366	3:SP2_SPD5_SPD5	N[3]	P[3,3]	P[3,3]	5:5:	5:3:2:2:2:	5:3:2:2:2:	P[3,3]-5:P[3,3]-5:	P[3,3]-5:C[6a]-3:N[3]-2:N[3]-2:N-2:	P[3,3]-5:C[6a]-3:N[3]-2:N[3]-2:N-2:	N[3](P[3,3]P[3,3]C[6a]N[3]N)2	P[3,3](P[3,3]C[6a]N[3]2N)(C[6a]C[6a]2)(N[3]P[3,3])2(NN)	P[3,3](P[3,3]C[6a]N[3]2N)(C[6a]C[6a]2)(N[3]P[3,3])2(NN)	N[3](P[3,3]P[3,3]C[6a]N[3]N)2{4|C<3>}	P[3,3](P[3,3]C[6a]N[3]2N)(C[6a]C[6a]2)(N[3]P[3,3])2(NN){6|C<3>}	P[3,3](P[3,3]C[6a]N[3]2N)(C[6a]C[6a]2)(N[3]P[3,3])2(NN){6|C<3>}	84.4742	0.000	1	84.4742	0.000	1	84.4742	0.000	1	84.4742	0.000	1	84.4742	0.000	1	84.4742	0.000	1
494	486	486	3:SP2_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:	4:2:2:2:	4:4:2:2:	C[3,6]-4:C[3,6]-4:	C[3,6]-4:N[3]-2:O[6]-2:O-2:	C[6]-4:C[3,6]-4:N[3]-2:C-2:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6])(O[6]C[6,6])(OC)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6])(CN)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O){1|H<1>,3|C<3>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6])(O[6]C[6,6])(OC){1|C<4>,1|H<1>,2|C<3>}	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6])(CN){4|C<3>}	61.2657	0.000	1	61.2657	0.000	1	61.2657	0.000	1	61.2657	0.000	1	61.2657	0.000	1	61.2657	0.000	1
494	486	494	3:SP2_SP2_SP3	N[3]	C[3]	N[3]	4:2:	2:2:4:1:	4:2:	C[3]-4:N[3]-2:	N[3]-2:N[3]-2:C-4:H-1:	C[3]-4:N[3]-2:	N[3](C[3]N[3]CH)(N[3]C[3])	C[3](N[3]N[3])2(CCHH)(H)	N[3](C[3]N[3]CH)(N[3]C[3])	N[3](C[3]N[3]CH)(N[3]C[3])	C[3](N[3]N[3])2(CCHH)(H)	N[3](C[3]N[3]CH)(N[3]C[3])	65.5928	0.769	4	65.5928	0.592	4	65.5928	0.592	4	65.5928	0.592	4	65.6967	0.320	8	65.6967	0.320	8
494	486	494	3:SP2_SP2_SP3	N[3]	C[3]	N[3]	4:2:	3:2:2:4:	4:2:	C[3]-4:N[3]-2:	C[6a]-3:N[3]-2:N[3]-2:C-4:	C[3]-4:N[3]-2:	N[3](C[3]C[6a]N[3]C)(N[3]C[3])	C[3](C[6a]C[6a]2)(N[3]N[3])2(CF3)	N[3](C[3]C[6a]N[3]C)(N[3]C[3])	N[3](C[3]C[6a]N[3]C)(N[3]C[3]){2|C<3>}	C[3](C[6a]C[6a]2)(N[3]N[3])2(CF3){2|C<3>,2|H<1>}	N[3](C[3]C[6a]N[3]C)(N[3]C[3]){2|C<3>}	65.8005	0.354	4	65.8005	0.125	4	65.8005	0.125	4	65.8005	0.125	4	65.6967	0.320	8	65.6967	0.320	8
494	486	902	3:SP2_SP2_SP3	N[3]	C[3,5]	C[3,5]	4:3:	5:3:2:1:	5:4:2:	C[3,5]-4:C[3,5]-3:	C[3,5]-5:C[3,5]-3:N[3]-2:N-1:	C[3,5]-5:C[3,5]-4:N[3]-2:	N[3](C[3,5]C[3,5]2N)(C[3,5]C[3,5]2)	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3])(N[3]C[3,5])(N)	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3]N)(N[3]C[3,5])	N[3](C[3,5]C[3,5]2N)(C[3,5]C[3,5]2){1|C<7>,2|H<2>,4|H<1>}	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3])(N[3]C[3,5])(N){1|Co<6>,1|H<2>,4|H<1>}	C[3,5](C[3,5]C[3,3,5]H[3]HH)(C[3,5]C[3,5]N[3]N)(N[3]C[3,5]){1|Co<6>,1|H<2>,4|H<1>}	56.6353	0.000	1	56.6353	0.000	1	56.6353	0.000	1	56.6353	0.000	1	56.6353	0.000	1	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3,5]	C[3]	4:3:	3:3:3:2:	4:3:2:	C[3,5]-4:C[3]-3:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[3,5]-4:C[6a]-3:N[3]-2:	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6a])	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5])	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){1|C<4>,2|C<3>}	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	61.8710	0.000	1	61.7542	0.027	2	61.7542	0.027	2	61.7542	0.027	2	61.7542	0.027	2	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3,5]	C[3]	4:3:	3:3:3:2:	4:3:2:	C[3,5]-4:C[3]-3:	C[3]-3:C[5]-3:C[5]-3:N[3]-2:	C[3,5]-4:C[6a]-3:N[3]-2:	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6a])	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3])	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5])	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[3]C[6a]N[3])(C[5]N[5]C)(C[5]N[5]O)(N[3]C[3]){3|C<3>}	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	61.6375	0.000	1	61.7542	0.027	2	61.7542	0.027	2	61.7542	0.027	2	61.7542	0.027	2	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3,6,6]	C[3]	4:3:	4:4:3:2:	4:2:3:	C[3,6,6]-4:C[3]-3:	C[3x6]-4:C[3x6]-4:C[3]-3:N[3]-2:	C[3,6,6]-4:N[3]-2:C-3:	N[3](C[3,6,6]C[3x6]2C[3])(C[3]C[3,6,6]C)	C[3,6,6](C[3x6]C[6,6]2H)2(C[3]N[3]C)(N[3]C[3])	C[3](C[3,6,6]C[3x6]2N[3])(N[3]C[3,6,6])(CCH)	N[3](C[3,6,6]C[3x6]2C[3])(C[3]C[3,6,6]C){2|H<1>,4|C<4>}	C[3,6,6](C[3x6]C[6,6]2H)2(C[3]N[3]C)(N[3]C[3]){2|C<4>,8|H<1>}	C[3](C[3,6,6]C[3x6]2N[3])(N[3]C[3,6,6])(CCH){2|H<1>,4|C<4>}	60.4328	0.000	1	60.4328	0.000	1	60.4328	0.000	1	60.4328	0.000	1	60.4328	0.000	1	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3,6]	C[3]	4:3:	3:3:3:2:	4:3:2:	C[3,6]-4:C[3]-3:	C[3]-3:N[6]-3:N[6]-3:N[3]-2:	C[3,6]-4:C[6a]-3:N[3]-2:	N[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6a])	C[3,6](C[3]C[6a]N[3])(N[6]C[6a]C[6])2(N[3]C[3])	C[3](C[3,6]N[3]N[6]2)(C[6a]C[6a]2)(N[3]C[3,6])	N[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]C[6a]){6|C<3>}	C[3,6](C[3]C[6a]N[3])(N[6]C[6a]C[6])2(N[3]C[3]){1|C<4>,2|O<1>,6|C<3>}	C[3](C[3,6]N[3]N[6]2)(C[6a]C[6a]2)(N[3]C[3,6]){2|H<1>,6|C<3>}	61.1465	0.000	1	61.1465	0.000	1	61.1465	0.000	1	61.1465	0.000	1	60.9579	0.215	5	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3,6]	C[3]	4:3:	3:3:4:2:	4:3:2:	C[3,6]-4:C[3]-3:	C[6,6a]-3:C[3]-3:C[6]-4:N[3]-2:	C[3,6]-4:C[6a]-3:N[3]-2:	N[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]N[3])(C[6]C[6]CC)(N[3]C[3])	C[3](C[3,6]C[6,6a]C[6]N[3])(C[6a]C[6a]2)(N[3]C[3,6])	N[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]){2|C<4>,5|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]N[3])(C[6]C[6]CC)(N[3]C[3]){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[6]N[3])(C[6a]C[6a]2)(N[3]C[3,6]){2|C<4>,2|H<1>,5|C<3>}	60.6561	0.134	3	60.9108	0.271	4	60.9108	0.271	4	60.9108	0.271	4	60.9579	0.215	5	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3,6]	C[3]	4:3:	3:3:4:2:	4:3:2:	C[3,6]-4:C[3]-3:	C[6,6a]-3:C[3]-3:C[6]-4:N[3]-2:	C[3,6]-4:C[6a]-3:N[3]-2:	N[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]N[3])(C[6]C[6]CC)(N[3]C[3])	C[3](C[3,6]C[6,6a]C[6]N[3])(C[6a]C[6a]2)(N[3]C[3,6])	N[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]){3|C<4>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]N[3])(C[6]C[6]CC)(N[3]C[3]){1|N<3>,3|H<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[6]N[3])(C[6a]C[6a]2)(N[3]C[3,6]){2|H<1>,3|C<4>,4|C<3>}	61.6748	0.000	1	60.9108	0.271	4	60.9108	0.271	4	60.9108	0.271	4	60.9579	0.215	5	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	3:4:	3:2:1:1:	4:4:2:	C[3]-3:C[3]-4:	C[3]-3:N[3]-2:H-1:H-1:	C[6]-4:C[3]-4:N[3]-2:	N[3](C[3]C[3]C[6])(C[3]C[3]HH)	C[3](C[3]C[6]N[3])(N[3]C[3])(H)2	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3])	N[3](C[3]C[3]C[6])(C[3]C[3]HH){1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[6]N[3])(N[3]C[3])(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3]){1|Si<4>,1|C<4>,1|H<1>,1|O<2>}	60.0916	0.000	2	60.0916	0.000	2	60.0916	0.000	2	60.0916	0.000	2	61.1597	0.373	17	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	3:4:	3:2:3:1:	3:4:2:	C[3]-3:C[3]-4:	C[3]-3:N[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	N[3](C[3]C[6a]C[3])(C[3]C[3]CH)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CCO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	N[3](C[3]C[6a]C[3])(C[3]C[3]CH){2|C<3>}	C[3](C[3]C[6a]N[3])(N[3]C[3])(CCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	61.0288	0.000	1	61.0288	0.000	1	61.1804	0.214	5	61.1804	0.214	5	61.1597	0.373	17	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	3:4:	3:2:3:1:	3:4:2:	C[3]-3:C[3]-4:	C[3]-3:N[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	N[3](C[3]C[6a]C[3])(C[3]C[3]CH)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	N[3](C[3]C[6a]C[3])(C[3]C[3]CH){2|C<3>}	C[3](C[3]C[6a]N[3])(N[3]C[3])(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	60.6898	0.000	1	60.6898	0.000	1	61.1804	0.214	5	61.1804	0.214	5	61.1597	0.373	17	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	3:4:	3:2:3:1:	3:4:2:	C[3]-3:C[3]-4:	C[3]-3:N[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	N[3](C[3]C[6a]C[3])(C[3]C[3]CH)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CN[5a]O)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	N[3](C[3]C[6a]C[3])(C[3]C[3]CH){2|C<3>}	C[3](C[3]C[6a]N[3])(N[3]C[3])(CN[5a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	61.1960	0.000	1	61.1960	0.000	1	61.1804	0.214	5	61.1804	0.214	5	61.1597	0.373	17	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	3:4:	3:2:3:1:	3:4:2:	C[3]-3:C[3]-4:	C[3]-3:N[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	N[3](C[3]C[6a]C[3])(C[3]C[3]CH)	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	N[3](C[3]C[6a]C[3])(C[3]C[3]CH){2|C<3>}	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	61.4937	0.629	2	61.4937	0.396	2	61.1804	0.214	5	61.1804	0.214	5	61.1597	0.373	17	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	3:4:	3:2:4:1:	3:4:2:	C[3]-3:C[3]-4:	C[3]-3:N[3]-2:C-4:H-1:	C[6a]-3:C[3]-4:N[3]-2:	N[3](C[3]C[6a]C[3])(C[3]C[3]CH)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CF3)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	N[3](C[3]C[6a]C[3])(C[3]C[3]CH){2|C<3>}	C[3](C[3]C[6a]N[3])(N[3]C[3])(CF3)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	61.6536	0.000	1	61.6536	0.000	1	61.6536	0.000	1	61.6536	0.000	1	61.1597	0.373	17	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	3:4:	3:4:4:2:	3:4:2:	C[3]-3:C[3]-4:	C[3]-3:S-4:S-4:N[3]-2:	C[6a]-3:C[3]-4:N[3]-2:	N[3](C[3]C[6a]C[3])(C[3]C[3]SS)	C[3](C[3]C[6a]N[3])(SC[6a]OO)2(N[3]C[3])	C[3](C[6a]C[6a]2)(C[3]N[3]SS)(N[3]C[3])	N[3](C[3]C[6a]C[3])(C[3]C[3]SS){2|C<3>}	C[3](C[3]C[6a]N[3])(SC[6a]OO)2(N[3]C[3]){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]SS)(N[3]C[3]){2|C<3>,2|H<1>}	61.8335	0.000	1	61.8335	0.000	1	61.8335	0.000	1	61.8335	0.000	1	61.1597	0.373	17	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	4:3:	3:3:2:1:	4:3:2:	C[3]-4:C[3]-3:	C[3]-3:C[6a]-3:N[3]-2:H-1:	C[3]-4:C[6a]-3:N[3]-2:	N[3](C[3]C[6a]C[3]H)(C[3]C[6a]C[3])	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3])	N[3](C[3]C[6a]C[3]H)(C[3]C[6a]C[3]){4|C<3>}	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	61.5508	0.000	1	61.5508	0.000	1	61.5508	0.000	1	61.5508	0.000	1	61.1597	0.373	17	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	4:3:	3:3:2:2:	4:2:4:	C[3]-4:C[3]-3:	C[6a]-3:C[3]-3:N[3]-2:C-2:	C[3]-4:N[3]-2:C-4:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]C)	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CN)	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3)	N[3](C[3]C[6a]C[3]C)(C[3]C[3]C){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CN){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3){2|C<3>}	61.4293	0.000	1	61.4293	0.000	1	61.4293	0.000	1	61.4293	0.000	1	61.1597	0.373	17	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	4:3:	3:3:2:2:	4:3:2:	C[3]-4:C[3]-3:	C[3]-3:C[6a]-3:N[3]-2:C-2:	C[3]-4:C[6a]-3:N[3]-2:	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(CN)	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3])	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]){4|C<3>}	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(CN){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	61.0111	0.000	1	61.0111	0.000	1	61.0111	0.000	1	61.0111	0.000	1	61.1597	0.373	17	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	4:3:	3:3:2:3:	4:2:4:	C[3]-4:C[3]-3:	C[6a]-3:C[3]-3:N[3]-2:C-3:	C[3]-4:N[3]-2:C-4:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]C)	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CCO)	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3)	N[3](C[3]C[6a]C[3]C)(C[3]C[3]C){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CCO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3){2|C<3>}	62.0875	0.000	1	62.0875	0.000	1	62.0875	0.000	1	62.0875	0.000	1	61.1597	0.373	17	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	4:3:	3:3:2:3:	4:3:2:	C[3]-4:C[3]-3:	C[3]-3:N[5a]-3:N[3]-2:C-3:	C[3]-4:C[6a]-3:N[3]-2:	N[3](C[3]N[5a]C[3]C)(C[3]C[6a]C[3])	C[3](C[3]C[6a]N[3])(N[5a]C[5a]2)(N[3]C[3])(COO)	C[3](C[3]N[5a]N[3]C)(C[6a]C[6a]2)(N[3]C[3])	N[3](C[3]N[5a]C[3]C)(C[3]C[6a]C[3]){4|C<3>}	C[3](C[3]C[6a]N[3])(N[5a]C[5a]2)(N[3]C[3])(COO){1|N<2>,2|H<1>,3|C<3>}	C[3](C[3]N[5a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	61.7983	0.000	1	61.7983	0.000	1	61.7983	0.000	1	61.7983	0.000	1	61.1597	0.373	17	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	4:3:	3:3:2:4:	4:3:2:	C[3]-4:C[3]-3:	C[3]-3:C[6a]-3:N[3]-2:Si-4:	C[3]-4:C[6a]-3:N[3]-2:	N[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3])	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(SiC3)	C[3](C[3]C[6a]N[3]Si)(C[6a]C[6a]2)(N[3]C[3])	N[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]){4|C<3>}	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(SiC3){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]Si)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	60.4754	0.000	1	60.4754	0.000	1	60.4754	0.000	1	60.4754	0.000	1	61.1597	0.373	17	60.9646	1.111	26
494	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	4:3:	3:3:3:2:	4:2:3:	C[3]-4:C[3]-3:	C[6a]-3:C[6a]-3:C[3]-3:N[3]-2:	C[3]-4:N[3]-2:C-3:	N[3](C[3]C[6a]2C[3])(C[3]C[3]C)	C[3](C[6a]C[6a]2)2(C[3]N[3]C)(N[3]C[3])	C[3](C[3]C[6a]2N[3])(N[3]C[3])(CCN)	N[3](C[3]C[6a]2C[3])(C[3]C[3]C){4|C<3>}	C[3](C[6a]C[6a]2)2(C[3]N[3]C)(N[3]C[3]){4|C<3>,4|H<1>}	C[3](C[3]C[6a]2N[3])(N[3]C[3])(CCN){4|C<3>}	60.8948	0.061	2	60.8948	0.004	2	60.8948	0.004	2	60.8948	0.004	2	61.1597	0.373	17	60.9646	1.111	26
494	494	902	3:SP2_SP2_SP2	N[3]	N[3]	C[3]	3:2:	3:2:	2:2:3:	C[3]-3:N[3]-2:	C[3]-3:N[3]-2:	N[3]-2:N[3]-2:C-3:	N[3](C[3]N[3]C)(N[3]C[3])	N[3](C[3]N[3]C)(N[3]C[3])	C[3](N[3]N[3])2(CC[6]H)	N[3](C[3]N[3]C)(N[3]C[3])	N[3](C[3]N[3]C)(N[3]C[3])	C[3](N[3]N[3])2(CC[6]H)	58.3981	3.607	2	58.3981	13.011	2	58.3981	13.011	2	58.3981	13.011	2	58.3981	13.011	2	58.3981	13.011	2
502	643	943	6:SP-NON_SP-NON_SP2	Br[6]	C[6,6a]	Ga[6]	3:4:	3:3:2:	4:2:1:1:	C[6,6a]-3:Ga[6]-4:	C[6,6a]-3:C[6a]-3:Br[6]-2:	C[6]-4:Br[6]-2:Cl-1:Cl-1:	Br[6](C[6,6a]C[6,6a]C[6a])(Ga[6]C[6]Cl2)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(Br[6]Ga[6])	Ga[6](C[6]Ga[4]C[6]Si)(Br[6]C[6,6a])(Cl)2	Br[6](C[6,6a]C[6,6a]C[6a])(Ga[6]C[6]Cl2){1|Ga<4>,1|Si<4>,1|C<4>,1|H<1>,2|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(Br[6]Ga[6]){2|Cl<1>,1|C<3>,1|C<4>,4|H<1>}	Ga[6](C[6]Ga[4]C[6]Si)(Br[6]C[6,6a])(Cl)2{1|Cl<1>,2|Cl<2>,2|C<3>,2|H<1>}	99.9717	0.000	1	99.9717	0.000	1	99.9717	0.000	1	99.9717	0.000	1	99.9717	0.000	1	99.9717	0.000	1
510	510	818	0:SP2_SP2_SP2	B	B	C[5]	3:2:	3:2:	3:3:2:	C[5]-3:B-2:	C[5]-3:B-2:	N[5]-3:N[5]-3:B-2:	B(C[5]N[5]2)(BC[5])	B(C[5]N[5]2)(BC[5])	C[5](N[5]C[6a]C[5])2(BB)	B(C[5]N[5]2)(BC[5])	B(C[5]N[5]2)(BC[5])	C[5](N[5]C[6a]C[5])2(BB){4|C<3>,4|H<1>}	175.9260	0.000	1	175.9260	0.000	1	175.9260	0.000	1	175.9260	0.000	1	175.9260	0.000	1	175.9260	0.000	1
510	643	643	0:SP2_SP2_SP2	B	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:B-2:	C[6a]-3:C[6a]-3:B-2:	B(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)2(BC[6a])	C[6a](C[6a]C[6a]C)2(BC[6a])	B(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)2(BC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)2(BC[6a]){1|C<3>,2|H<1>}	172.0630	0.000	1	172.0630	0.000	1	172.0630	0.000	1	172.0630	0.000	1	172.0630	0.000	1	172.0630	0.000	1
510	770	818	0:SP2_SP2_SP2	B	B	C[5]	3:3:	3:3:2:	3:4:2:	C[5]-3:B-3:	C[5]-3:C[5]-3:B-2:	N[5]-3:C[5]-4:B-2:	B(C[5]C[5]N[5])(BC[5]2)	B(C[5]C[5]N[5])(C[5]N[5]2)(BC[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(BB)	B(C[5]C[5]N[5])(BC[5]2)	B(C[5]C[5]N[5])(C[5]N[5]2)(BC[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(BB){2|C<3>,2|C<4>,2|H<1>}	167.0840	0.000	1	167.0840	0.000	1	167.0840	0.000	1	167.0840	0.000	1	167.0840	0.000	1	167.0840	0.000	1
510	830	830	0:SP2_SP-NON_SP-NON	B	F	F	1:1:	2:	2:	F-1:F-1:	B-2:	B-2:	B(F)2	F(BF)	F(BF)	B(F)2	F(BF)	F(BF)	108.5202	61.940	4	108.5202	3836.537	4	108.5202	3836.537	4	108.5202	3836.537	4	108.5202	3836.537	4	108.5202	3836.537	4
510	856	941	0:SP2_SP2_SP2	B	N[6]	N	3:2:	4:4:2:	3:2:	N[6]-3:N-2:	C[6]-4:C[6]-4:B-2:	C[6a]-3:B-2:	B(N[6]C[6]2)(NC[6a])	N[6](C[6]C[6]CC)2(BN)	N(C[6a]C[6a]2)(BN[6])	B(N[6]C[6]2)(NC[6a])	N[6](C[6]C[6]CC)2(BN){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(BN[6])	177.4385	2.802	2	177.4385	7.853	2	177.4385	7.853	2	177.4385	7.853	2	177.4385	7.853	2	177.4385	7.853	2
514	474	490	0:SP3_SP3_SP3	As[5]	C[5]	C	3:4:4:4:	4:4:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	As[5]-4:As[5]-4:H-1:H-1:	As[5]-4:H-1:H-1:H-1:	As[5](C[5,6a]C[5,6a]C[6a])(C[5]As[5]HH)(CH3)2	C[5](As[5]C[5,6a]CC)2(H)2	C(As[5]C[5,6a]C[5]C)(H)3	As[5](C[5,6a]C[5,6a]C[6a])(C[5]As[5]HH)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C[5](As[5]C[5,6a]CC)2(H)2{2|C<3>}	C(As[5]C[5,6a]C[5]C)(H)3	111.5877	0.919	4	111.5877	0.844	4	111.5877	0.844	4	111.5877	0.844	4	111.5877	0.844	4	111.5877	0.844	4
514	474	727	5:SP3_SP2_SP3	As[5]	C[5]	C[5,6a]	3:4:4:4:	4:4:1:1:	3:4:3:	C[5,6a]-3:C[5]-4:C-4:C-4:	As[5]-4:As[5]-4:H-1:H-1:	C[5,6a]-3:As[5]-4:C[6a]-3:	As[5](C[5,6a]C[5,6a]C[6a])(C[5]As[5]HH)(CH3)2	C[5](As[5]C[5,6a]CC)2(H)2	C[5,6a](C[5,6a]As[5]C[6a])(As[5]C[5]CC)(C[6a]C[6a]H)	As[5](C[5,6a]C[5,6a]C[6a])(C[5]As[5]HH)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C[5](As[5]C[5,6a]CC)2(H)2{2|C<3>}	C[5,6a](C[5,6a]As[5]C[6a])(As[5]C[5]CC)(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	100.8590	0.215	2	100.8590	0.046	2	100.8590	0.046	2	100.8590	0.046	2	100.8590	0.046	2	100.8590	0.046	2
514	490	490	0:SP3_SP3_SP3	As[5]	C	C	3:4:4:4:	4:1:1:1:	4:1:1:1:	C[5,6a]-3:B[5]-4:C-4:C-4:	As[5]-4:H-1:H-1:H-1:	As[5]-4:H-1:H-1:H-1:	As[5](C[5,6a]C[5,6a]C[6a])(B[5]As[5]Cl2)(CH3)2	C(As[5]C[5,6a]B[5]C)(H)3	C(As[5]C[5,6a]B[5]C)(H)3	As[5](C[5,6a]C[5,6a]C[6a])(B[5]As[5]Cl2)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C(As[5]C[5,6a]B[5]C)(H)3	C(As[5]C[5,6a]B[5]C)(H)3	107.8535	0.763	2	107.8535	0.582	2	107.8535	0.582	2	108.6933	6.806	6	106.2397	14.538	10	106.2397	14.538	10
514	490	490	0:SP3_SP3_SP3	As[5]	C	C	3:4:4:4:	4:1:1:1:	4:1:1:1:	C[5,6a]-3:C[5]-4:C-4:C-4:	As[5]-4:H-1:H-1:H-1:	As[5]-4:H-1:H-1:H-1:	As[5](C[5,6a]C[5,6a]C[6a])(C[5]As[5]HH)(CH3)2	C(As[5]C[5,6a]C[5]C)(H)3	C(As[5]C[5,6a]C[5]C)(H)3	As[5](C[5,6a]C[5,6a]C[6a])(C[5]As[5]HH)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C(As[5]C[5,6a]C[5]C)(H)3	C(As[5]C[5,6a]C[5]C)(H)3	111.7675	1.365	2	111.7675	1.864	2	111.7675	1.864	2	108.6933	6.806	6	106.2397	14.538	10	106.2397	14.538	10
514	490	490	0:SP3_SP3_SP3	As[5]	C	C	3:4:4:4:	4:1:1:1:	4:1:1:1:	C[5,6a]-3:Ga[5]-4:C-4:C-4:	As[5]-4:H-1:H-1:H-1:	As[5]-4:H-1:H-1:H-1:	As[5](C[5,6a]C[5,6a]C[6a])(Ga[5]As[5]II)(CH3)2	C(As[5]C[5,6a]Ga[5]C)(H)3	C(As[5]C[5,6a]Ga[5]C)(H)3	As[5](C[5,6a]C[5,6a]C[6a])(Ga[5]As[5]II)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C(As[5]C[5,6a]Ga[5]C)(H)3	C(As[5]C[5,6a]Ga[5]C)(H)3	107.2610	0.000	1	107.2610	0.000	1	107.2610	0.000	1	108.6933	6.806	6	106.2397	14.538	10	106.2397	14.538	10
514	490	490	0:SP3_SP3_SP3	As[5]	C	C	3:4:4:4:	4:1:1:1:	4:1:1:1:	C[5,6a]-3:In[5]-4:C-4:C-4:	As[5]-4:H-1:H-1:H-1:	As[5]-4:H-1:H-1:H-1:	As[5](C[5,6a]C[5,6a]C[6a])(In[5]As[5]II)(CH3)2	C(As[5]C[5,6a]In[5]C)(H)3	C(As[5]C[5,6a]In[5]C)(H)3	As[5](C[5,6a]C[5,6a]C[6a])(In[5]As[5]II)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C(As[5]C[5,6a]In[5]C)(H)3	C(As[5]C[5,6a]In[5]C)(H)3	105.6570	0.000	1	105.6570	0.000	1	105.6570	0.000	1	108.6933	6.806	6	106.2397	14.538	10	106.2397	14.538	10
514	490	490	0:SP3_SP3_SP3	As[5]	C	C	3:8:4:4:	4:1:1:1:	4:1:1:1:	C[5,6a]-3:Nb[5,5]-8:C-4:C-4:	As[5]-4:H-1:H-1:H-1:	As[5]-4:H-1:H-1:H-1:	As[5](C[5,6a]C[5,6a]C[6a])(Nb[5,5]As[5]3Cl4)(CH3)2	C(As[5]C[5,6a]Nb[5,5]C)(H)3	C(As[5]C[5,6a]Nb[5,5]C)(H)3	As[5](C[5,6a]C[5,6a]C[6a])(Nb[5,5]As[5]3Cl4)(CH3)2{1|H<1>,4|C<3>,6|C<4>}	C(As[5]C[5,6a]Nb[5,5]C)(H)3	C(As[5]C[5,6a]Nb[5,5]C)(H)3	102.5593	1.473	4	102.5593	2.168	4	102.5593	2.168	4	102.5593	2.168	4	106.2397	14.538	10	106.2397	14.538	10
514	490	727	0:SP3_SP2_SP3	As[5]	C	C[5,6a]	3:4:4:4:	4:1:1:1:	3:4:3:	C[5,6a]-3:B[5]-4:C-4:C-4:	As[5]-4:H-1:H-1:H-1:	C[5,6a]-3:As[5]-4:C[6a]-3:	As[5](C[5,6a]C[5,6a]C[6a])(B[5]As[5]Cl2)(CH3)2	C(As[5]C[5,6a]B[5]C)(H)3	C[5,6a](C[5,6a]As[5]C[6a])(As[5]B[5]CC)(C[6a]C[6a]H)	As[5](C[5,6a]C[5,6a]C[6a])(B[5]As[5]Cl2)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C(As[5]C[5,6a]B[5]C)(H)3	C[5,6a](C[5,6a]As[5]C[6a])(As[5]B[5]CC)(C[6a]C[6a]H){2|Cl<1>,1|C<3>,2|C<4>,2|H<1>}	107.1803	0.690	4	107.1803	0.476	4	107.1803	0.476	4	107.5554	5.203	12	105.7563	8.974	20	105.7563	8.974	20
514	490	727	0:SP3_SP2_SP3	As[5]	C	C[5,6a]	3:4:4:4:	4:1:1:1:	3:4:3:	C[5,6a]-3:C[5]-4:C-4:C-4:	As[5]-4:H-1:H-1:H-1:	C[5,6a]-3:As[5]-4:C[6a]-3:	As[5](C[5,6a]C[5,6a]C[6a])(C[5]As[5]HH)(CH3)2	C(As[5]C[5,6a]C[5]C)(H)3	C[5,6a](C[5,6a]As[5]C[6a])(As[5]C[5]CC)(C[6a]C[6a]H)	As[5](C[5,6a]C[5,6a]C[6a])(C[5]As[5]HH)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C(As[5]C[5,6a]C[5]C)(H)3	C[5,6a](C[5,6a]As[5]C[6a])(As[5]C[5]CC)(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	110.2613	1.054	4	110.2613	1.111	4	110.2613	1.111	4	107.5554	5.203	12	105.7563	8.974	20	105.7563	8.974	20
514	490	727	0:SP3_SP2_SP3	As[5]	C	C[5,6a]	3:4:4:4:	4:1:1:1:	3:4:3:	C[5,6a]-3:Ga[5]-4:C-4:C-4:	As[5]-4:H-1:H-1:H-1:	C[5,6a]-3:As[5]-4:C[6a]-3:	As[5](C[5,6a]C[5,6a]C[6a])(Ga[5]As[5]II)(CH3)2	C(As[5]C[5,6a]Ga[5]C)(H)3	C[5,6a](C[5,6a]As[5]C[6a])(As[5]Ga[5]CC)(C[6a]C[6a]H)	As[5](C[5,6a]C[5,6a]C[6a])(Ga[5]As[5]II)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C(As[5]C[5,6a]Ga[5]C)(H)3	C[5,6a](C[5,6a]As[5]C[6a])(As[5]Ga[5]CC)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>,2|I<1>}	105.6690	0.238	2	105.6690	0.056	2	105.6690	0.056	2	107.5554	5.203	12	105.7563	8.974	20	105.7563	8.974	20
514	490	727	0:SP3_SP2_SP3	As[5]	C	C[5,6a]	3:4:4:4:	4:1:1:1:	3:4:3:	C[5,6a]-3:In[5]-4:C-4:C-4:	As[5]-4:H-1:H-1:H-1:	C[5,6a]-3:As[5]-4:C[6a]-3:	As[5](C[5,6a]C[5,6a]C[6a])(In[5]As[5]II)(CH3)2	C(As[5]C[5,6a]In[5]C)(H)3	C[5,6a](C[5,6a]As[5]C[6a])(As[5]In[5]CC)(C[6a]C[6a]H)	As[5](C[5,6a]C[5,6a]C[6a])(In[5]As[5]II)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C(As[5]C[5,6a]In[5]C)(H)3	C[5,6a](C[5,6a]As[5]C[6a])(As[5]In[5]CC)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>,2|I<1>}	104.7805	0.220	2	104.7805	0.048	2	104.7805	0.048	2	107.5554	5.203	12	105.7563	8.974	20	105.7563	8.974	20
514	490	727	0:SP3_SP2_SP3	As[5]	C	C[5,6a]	3:8:4:4:	4:1:1:1:	3:4:3:	C[5,6a]-3:Nb[5,5]-8:C-4:C-4:	As[5]-4:H-1:H-1:H-1:	C[5,6a]-3:As[5]-4:C[6a]-3:	As[5](C[5,6a]C[5,6a]C[6a])(Nb[5,5]As[5]3Cl4)(CH3)2	C(As[5]C[5,6a]Nb[5,5]C)(H)3	C[5,6a](C[5,6a]As[5]C[6a])(As[5]Nb[5,5]CC)(C[6a]C[6a]H)	As[5](C[5,6a]C[5,6a]C[6a])(Nb[5,5]As[5]3Cl4)(CH3)2{1|H<1>,4|C<3>,6|C<4>}	C(As[5]C[5,6a]Nb[5,5]C)(H)3	C[5,6a](C[5,6a]As[5]C[6a])(As[5]Nb[5,5]CC)(C[6a]C[6a]H){2|As<4>,4|Cl<1>,1|C<3>,2|C<4>,2|H<1>}	103.0577	1.520	8	103.0577	2.309	8	103.0577	2.309	8	103.0577	2.309	8	105.7563	8.974	20	105.7563	8.974	20
514	490	786	0:SP3_SP3_SP3	As[5]	C	B[5]	3:4:4:4:	4:1:1:1:	4:4:1:1:	C[5,6a]-3:B[5]-4:C-4:C-4:	As[5]-4:H-1:H-1:H-1:	As[5]-4:As[5]-4:Cl-1:Cl-1:	As[5](C[5,6a]C[5,6a]C[6a])(B[5]As[5]Cl2)(CH3)2	C(As[5]C[5,6a]B[5]C)(H)3	B[5](As[5]C[5,6a]CC)2(Cl)2	As[5](C[5,6a]C[5,6a]C[6a])(B[5]As[5]Cl2)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C(As[5]C[5,6a]B[5]C)(H)3	B[5](As[5]C[5,6a]CC)2(Cl)2{2|C<3>}	115.5987	0.360	4	115.5987	0.130	4	115.5987	0.130	4	115.5987	0.130	4	115.5987	0.130	4	115.5987	0.130	4
514	490	885	0:SP3_SP-NON_SP3	As[5]	C	Ga[5]	3:4:4:4:	4:1:1:1:	4:4:1:1:	C[5,6a]-3:Ga[5]-4:C-4:C-4:	As[5]-4:H-1:H-1:H-1:	As[5]-4:As[5]-4:I-1:I-1:	As[5](C[5,6a]C[5,6a]C[6a])(Ga[5]As[5]II)(CH3)2	C(As[5]C[5,6a]Ga[5]C)(H)3	Ga[5](As[5]C[5,6a]CC)2(I)2	As[5](C[5,6a]C[5,6a]C[6a])(Ga[5]As[5]II)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C(As[5]C[5,6a]Ga[5]C)(H)3	Ga[5](As[5]C[5,6a]CC)2(I)2{2|C<3>}	116.7845	1.624	2	116.7845	2.638	2	116.7845	2.638	2	116.7845	2.638	2	116.7845	2.638	2	116.7845	2.638	2
514	643	727	0:SP3_SP2_SP2	As[5]	C[6a]	C[5,6a]	3:3:3:1:	4:3:3:	3:4:3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	As[5]-4:C[6a]-3:C[6a]-3:	C[5,6a]-3:As[5]-4:C[6a]-3:	As[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O)	C[6a](As[5]C[5,6a]2O)(C[6a]C[6a]H)2	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a]O)(C[6a]N[6a]H)	As[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O){2|N<2>,4|C<3>,4|H<1>}	C[6a](As[5]C[5,6a]2O)(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a]O)(C[6a]N[6a]H){1|H<1>,5|C<3>}	107.0840	8.811	2	107.0840	77.626	2	107.0840	77.626	2	107.0840	77.626	2	107.0840	77.626	2	107.0840	77.626	2
514	643	863	0:SP3_SP2_SP2	As[5]	C[6a]	O	3:3:3:1:	4:3:3:	4:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	As[5]-4:C[6a]-3:C[6a]-3:	As[5]-4:	As[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O)	C[6a](As[5]C[5,6a]2O)(C[6a]C[6a]H)2	O(As[5]C[5,6a]2C[6a])	As[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O){2|N<2>,4|C<3>,4|H<1>}	C[6a](As[5]C[5,6a]2O)(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	O(As[5]C[5,6a]2C[6a])	118.0580	0.000	1	118.0580	0.000	1	118.0580	0.000	1	118.0580	0.000	1	118.0580	0.000	1	118.0580	0.000	1
514	727	727	5:SP3_SP2_SP2	As[5]	C[5,6a]	C[5,6a]	3:3:3:1:	3:4:3:	3:4:3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a]-3:As[5]-4:C[6a]-3:	C[5,6a]-3:As[5]-4:C[6a]-3:	As[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a]O)(C[6a]N[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a]O)(C[6a]N[6a]H)	As[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O){2|N<2>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a]O)(C[6a]N[6a]H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a]O)(C[6a]N[6a]H){1|H<1>,5|C<3>}	85.8568	0.000	1	85.8568	0.000	1	85.8568	0.000	1	85.8568	0.000	1	85.8568	0.000	1	85.8568	0.000	1
514	727	786	5:SP3_SP2_SP3	As[5]	C[5,6a]	B[5]	3:4:4:4:	3:4:3:	4:4:1:1:	C[5,6a]-3:B[5]-4:C-4:C-4:	C[5,6a]-3:As[5]-4:C[6a]-3:	As[5]-4:As[5]-4:Cl-1:Cl-1:	As[5](C[5,6a]C[5,6a]C[6a])(B[5]As[5]Cl2)(CH3)2	C[5,6a](C[5,6a]As[5]C[6a])(As[5]B[5]CC)(C[6a]C[6a]H)	B[5](As[5]C[5,6a]CC)2(Cl)2	As[5](C[5,6a]C[5,6a]C[6a])(B[5]As[5]Cl2)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]As[5]C[6a])(As[5]B[5]CC)(C[6a]C[6a]H){2|Cl<1>,1|C<3>,2|C<4>,2|H<1>}	B[5](As[5]C[5,6a]CC)2(Cl)2{2|C<3>}	102.6720	0.488	2	102.6720	0.238	2	102.6720	0.238	2	102.6720	0.238	2	102.6720	0.238	2	102.6720	0.238	2
514	727	863	0:SP3_SP2_SP2	As[5]	C[5,6a]	O	3:3:3:1:	3:4:3:	4:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:O-1:	C[5,6a]-3:As[5]-4:C[6a]-3:	As[5]-4:	As[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a]O)(C[6a]N[6a]H)	O(As[5]C[5,6a]2C[6a])	As[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(O){2|N<2>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a]O)(C[6a]N[6a]H){1|H<1>,5|C<3>}	O(As[5]C[5,6a]2C[6a])	112.5294	19.439	2	112.5294	377.883	2	112.5294	377.883	2	112.5294	377.883	2	112.5294	377.883	2	112.5294	377.883	2
514	727	885	5:SP3_SP-NON_SP2	As[5]	C[5,6a]	Ga[5]	3:4:4:4:	3:4:3:	4:4:1:1:	C[5,6a]-3:Ga[5]-4:C-4:C-4:	C[5,6a]-3:As[5]-4:C[6a]-3:	As[5]-4:As[5]-4:I-1:I-1:	As[5](C[5,6a]C[5,6a]C[6a])(Ga[5]As[5]II)(CH3)2	C[5,6a](C[5,6a]As[5]C[6a])(As[5]Ga[5]CC)(C[6a]C[6a]H)	Ga[5](As[5]C[5,6a]CC)2(I)2	As[5](C[5,6a]C[5,6a]C[6a])(Ga[5]As[5]II)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]As[5]C[6a])(As[5]Ga[5]CC)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>,2|I<1>}	Ga[5](As[5]C[5,6a]CC)2(I)2{2|C<3>}	103.4460	0.000	1	103.4460	0.000	1	103.4460	0.000	1	103.4460	0.000	1	103.4460	0.000	1	103.4460	0.000	1
514	976	976	0:SP3_SP2_SP2	As[5,5]	O[5]	O[5]	2:2:2:2:	4:3:	4:3:	O[5]-2:O[5]-2:O[5]-2:O[5]-2:	As[5,5]-4:C[5]-3:	As[5,5]-4:C[5]-3:	As[5,5](O[5]C[5])4	O[5](As[5,5]O[5]3)(C[5]C[5]O)	O[5](As[5,5]O[5]3)(C[5]C[5]O)	As[5,5](O[5]C[5])4{2|C<4>,2|H<1>,2|O<1>}	O[5](As[5,5]O[5]3)(C[5]C[5]O){1|C<3>,1|H<1>,2|C<4>}	O[5](As[5,5]O[5]3)(C[5]C[5]O){1|C<3>,1|H<1>,2|C<4>}	162.5773	0.940	3	162.5773	0.883	3	162.5773	0.883	3	162.5773	0.883	3	162.5773	0.883	3	162.5773	0.883	3
514	976	976	0:SP3_SP2_SP3	As[5,5]	O[5]	O[5]	2:2:2:2:	4:4:	4:3:	O[5]-2:O[5]-2:O[5]-2:O[5]-2:	As[5,5]-4:C[5]-4:	As[5,5]-4:C[5]-3:	As[5,5](O[5]C[5])4	O[5](As[5,5]O[5]3)(C[5]C[5]2H)	O[5](As[5,5]O[5]3)(C[5]C[5]O)	As[5,5](O[5]C[5])4{2|C<4>,2|H<1>,2|O<1>}	O[5](As[5,5]O[5]3)(C[5]C[5]2H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O[5](As[5,5]O[5]3)(C[5]C[5]O){1|C<3>,1|H<1>,2|C<4>}	84.7462	0.825	6	84.7462	0.681	6	84.7462	0.681	6	84.7462	0.681	6	84.7462	0.681	6	84.7462	0.681	6
514	976	976	0:SP3_SP3_SP3	As[5,5]	O[5]	O[5]	2:2:2:2:	4:4:	4:4:	O[5]-2:O[5]-2:O[5]-2:O[5]-2:	As[5,5]-4:C[5]-4:	As[5,5]-4:C[5]-4:	As[5,5](O[5]C[5])4	O[5](As[5,5]O[5]3)(C[5]C[5]2H)	O[5](As[5,5]O[5]3)(C[5]C[5]2H)	As[5,5](O[5]C[5])4{2|C<4>,2|H<1>,2|O<1>}	O[5](As[5,5]O[5]3)(C[5]C[5]2H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O[5](As[5,5]O[5]3)(C[5]C[5]2H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	103.3687	0.700	3	103.3687	0.491	3	103.3687	0.491	3	103.3687	0.491	3	103.3687	0.491	3	103.3687	0.491	3
514	976	976	5:SP3_SP2_SP3	As[5,5]	O[5]	O[5]	2:2:2:2:	4:4:	4:3:	O[5]-2:O[5]-2:O[5]-2:O[5]-2:	As[5,5]-4:C[5]-4:	As[5,5]-4:C[5]-3:	As[5,5](O[5]C[5])4	O[5](As[5,5]O[5]3)(C[5]C[5]2H)	O[5](As[5,5]O[5]3)(C[5]C[5]O)	As[5,5](O[5]C[5])4{2|C<4>,2|H<1>,2|O<1>}	O[5](As[5,5]O[5]3)(C[5]C[5]2H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O[5](As[5,5]O[5]3)(C[5]C[5]O){1|C<3>,1|H<1>,2|C<4>}	84.4815	0.576	6	84.4815	0.332	6	84.4815	0.332	6	84.4815	0.332	6	84.4815	0.332	6	84.4815	0.332	6
518	62	478	4:SP3_SP2_SP3	S[4]	N[4]	C[4]	4:2:1:1:	4:3:	3:4:3:2:	C[4]-4:N[4]-2:O-1:O-1:	S[4]-4:C[4]-3:	C[6a]-3:S[4]-4:C[4]-3:C-2:	S[4](C[4]C[6a]C[4]C)(N[4]C[4])(O)2	N[4](S[4]C[4]OO)(C[4]C[4]N)	C[4](C[6a]C[6a]2)(S[4]N[4]OO)(C[4]N[4]N)(CN)	S[4](C[4]C[6a]C[4]C)(N[4]C[4])(O)2{1|N<3>,2|C<3>}	N[4](S[4]C[4]OO)(C[4]C[4]N){1|C<2>,1|C<3>}	C[4](C[6a]C[6a]2)(S[4]N[4]OO)(C[4]N[4]N)(CN){2|C<3>,2|H<1>}	80.7893	0.288	15	80.7893	0.083	15	80.7893	0.083	15	80.7893	0.083	15	82.1354	7.246	19	82.1354	7.246	19
518	62	478	4:SP3_SP2_SP3	S[4]	N[4]	C[4]	4:2:1:1:	4:4:	4:4:1:1:	C[4]-4:N[4]-2:O-1:O-1:	S[4]-4:S[4]-4:	S[4]-4:S[4]-4:F-1:F-1:	S[4](C[4]S[4]FF)(N[4]S[4])(O)2	N[4](S[4]C[4]OO)2	C[4](S[4]N[4]OO)2(F)2	S[4](C[4]S[4]FF)(N[4]S[4])(O)2{2|O<1>}	N[4](S[4]C[4]OO)2{2|F<1>}	C[4](S[4]N[4]OO)2(F)2	87.1831	0.238	4	87.1831	0.057	4	87.1831	0.057	4	87.1831	0.057	4	82.1354	7.246	19	82.1354	7.246	19
518	62	863	0:SP3_SP2_SP2	S[4]	N[4]	O	4:2:1:1:	4:3:	4:	C[4]-4:N[4]-2:O-1:O-1:	S[4]-4:C[4]-3:	S[4]-4:	S[4](C[4]C[6a]C[4]C)(N[4]C[4])(O)2	N[4](S[4]C[4]OO)(C[4]C[4]N)	O(S[4]C[4]N[4]O)	S[4](C[4]C[6a]C[4]C)(N[4]C[4])(O)2{1|N<3>,2|C<3>}	N[4](S[4]C[4]OO)(C[4]C[4]N){1|C<2>,1|C<3>}	O(S[4]C[4]N[4]O)	112.8204	0.777	30	112.8204	0.604	30	112.8204	0.604	30	112.8204	0.604	30	112.7793	0.553	38	112.7793	0.553	38
518	62	863	0:SP3_SP2_SP2	S[4]	N[4]	O	4:2:1:1:	4:4:	4:	C[4]-4:N[4]-2:O-1:O-1:	S[4]-4:S[4]-4:	S[4]-4:	S[4](C[4]S[4]FF)(N[4]S[4])(O)2	N[4](S[4]C[4]OO)2	O(S[4]C[4]N[4]O)	S[4](C[4]S[4]FF)(N[4]S[4])(O)2{2|O<1>}	N[4](S[4]C[4]OO)2{2|F<1>}	O(S[4]C[4]N[4]O)	112.6254	0.621	8	112.6254	0.386	8	112.6254	0.386	8	112.6254	0.386	8	112.7793	0.553	38	112.7793	0.553	38
518	74	74	4:SP3_SP3_SP3	S[4]	N[4]	N[4]	3:3:1:1:	4:3:4:	4:3:4:	N[4]-3:N[4]-3:O-1:O-1:	S[4]-4:Se[4]-3:C-4:	S[4]-4:Se[4]-3:C-4:	S[4](N[4]Se[4]C)2(O)2	N[4](S[4]N[4]OO)(Se[4]N[4]N)(CC3)	N[4](S[4]N[4]OO)(Se[4]N[4]N)(CC3)	S[4](N[4]Se[4]C)2(O)2{1|N<2>}	N[4](S[4]N[4]OO)(Se[4]N[4]N)(CC3){1|C<4>}	N[4](S[4]N[4]OO)(Se[4]N[4]N)(CC3){1|C<4>}	89.9718	0.117	2	89.9718	0.014	2	89.9718	0.014	2	89.9718	0.014	2	89.9718	0.014	2	89.9718	0.014	2
518	74	478	4:SP3_SP3_SP3	S[4,5]	N[4]	C[4]	3:4:3:2:	4:3:4:	4:3:4:1:	C[5,6a]-3:C[4]-4:N[4]-3:O[5]-2:	S[4,5]-4:C[6a]-3:C[4]-4:	S[4,5]-4:C[6a]-3:C[4]-4:H-1:	S[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(O[5]C[5])	N[4](S[4,5]C[5,6a]C[4]O[5])(C[6a]C[6a]2)(C[4]C[4]CC)	C[4](S[4,5]C[5,6a]N[4]O[5])(C[6a]C[6a]2)(C[4]N[4]CC)(H)	S[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(O[5]C[5]){1|H<1>,4|C<4>,6|C<3>}	N[4](S[4,5]C[5,6a]C[4]O[5])(C[6a]C[6a]2)(C[4]C[4]CC){1|C<4>,3|H<1>,5|C<3>}	C[4](S[4,5]C[5,6a]N[4]O[5])(C[6a]C[6a]2)(C[4]N[4]CC)(H){1|C<4>,2|H<1>,5|C<3>}	75.2441	0.309	2	75.2441	0.096	2	75.2441	0.096	2	75.2441	0.096	2	75.2441	0.096	2	77.5652	7.319	4
518	74	478	4:SP3_SP3_SP3	S[4]	N[4,6]	C[4]	3:4:1:1:	4:4:4:	4:4:1:1:	N[4,6]-3:C[4]-4:O-1:O-1:	C[4,6]-4:C[6]-4:S[4]-4:	C[4,6]-4:S[4]-4:H-1:H-1:	S[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(O)2	N[4,6](C[4,6]C[4]C[6]H)(C[6]C[6]HH)(S[4]C[4]OO)	C[4](C[4,6]N[4,6]C[6]H)(S[4]N[4,6]OO)(H)2	S[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(O)2{2|C<4>,3|H<1>}	N[4,6](C[4,6]C[4]C[6]H)(C[6]C[6]HH)(S[4]C[4]OO){1|C<4>,6|H<1>}	C[4](C[4,6]N[4,6]C[6]H)(S[4]N[4,6]OO)(H)2{2|C<4>,2|H<1>}	80.2797	0.000	1	80.2797	0.000	1	80.2797	0.000	1	80.2797	0.000	1	80.2797	0.000	1	77.5652	7.319	4
518	74	478	4:SP3_SP3_SP3	S[4]	N[4]	C[4]	4:3:1:1:	4:4:4:	4:4:4:1:	C[4]-4:N[4]-3:O-1:O-1:	C[4]-4:S[4]-4:S-4:	C[4]-4:S[4]-4:C-4:H-1:	S[4](C[4]C[4]CH)(N[4]C[4]S)(O)2	N[4](C[4]C[4]CH)(S[4]C[4]OO)(SC[6a]OO)	C[4](C[4]N[4]CH)(S[4]N[4]OO)(CCHH)(H)	S[4](C[4]C[4]CH)(N[4]C[4]S)(O)2{1|C<4>,1|H<1>}	N[4](C[4]C[4]CH)(S[4]C[4]OO)(SC[6a]OO){1|C<4>,1|H<1>}	C[4](C[4]N[4]CH)(S[4]N[4]OO)(CCHH)(H){1|S<4>}	79.4929	0.000	1	79.4929	0.000	1	79.4929	0.000	1	79.4929	0.000	1	79.4929	0.000	1	77.5652	7.319	4
518	74	727	0:SP3_SP2_SP3	S[4,5]	N[4]	C[5,6a]	3:4:3:2:	4:3:4:	4:3:3:	C[5,6a]-3:C[4]-4:N[4]-3:O[5]-2:	S[4,5]-4:C[6a]-3:C[4]-4:	S[4,5]-4:C[5,6a]-3:C[6a]-3:	S[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(O[5]C[5])	N[4](S[4,5]C[5,6a]C[4]O[5])(C[6a]C[6a]2)(C[4]C[4]CC)	C[5,6a](S[4,5]C[4]N[4]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	S[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(O[5]C[5]){1|H<1>,4|C<4>,6|C<3>}	N[4](S[4,5]C[5,6a]C[4]O[5])(C[6a]C[6a]2)(C[4]C[4]CC){1|C<4>,3|H<1>,5|C<3>}	C[5,6a](S[4,5]C[4]N[4]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|C<3>,3|C<4>,3|H<1>}	94.5890	0.162	2	94.5890	0.026	2	94.5890	0.026	2	94.5890	0.026	2	94.5890	0.026	2	94.5890	0.026	2
518	74	863	0:SP3_SP2_SP3	S[4]	N[4,6]	O	3:4:1:1:	4:4:4:	4:	N[4,6]-3:C[4]-4:O-1:O-1:	C[4,6]-4:C[6]-4:S[4]-4:	S[4]-4:	S[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(O)2	N[4,6](C[4,6]C[4]C[6]H)(C[6]C[6]HH)(S[4]C[4]OO)	O(S[4]N[4,6]C[4]O)	S[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(O)2{2|C<4>,3|H<1>}	N[4,6](C[4,6]C[4]C[6]H)(C[6]C[6]HH)(S[4]C[4]OO){1|C<4>,6|H<1>}	O(S[4]N[4,6]C[4]O)	112.9875	0.623	2	112.9875	0.388	2	112.9875	0.388	2	112.9875	0.388	2	112.9875	0.388	2	112.4380	2.214	12
518	74	863	0:SP3_SP2_SP3	S[4]	N[4]	O	3:3:1:1:	4:3:4:	4:	N[4]-3:N[4]-3:O-1:O-1:	S[4]-4:Se[4]-3:C-4:	S[4]-4:	S[4](N[4]Se[4]C)2(O)2	N[4](S[4]N[4]OO)(Se[4]N[4]N)(CC3)	O(S[4]N[4]2O)	S[4](N[4]Se[4]C)2(O)2{1|N<2>}	N[4](S[4]N[4]OO)(Se[4]N[4]N)(CC3){1|C<4>}	O(S[4]N[4]2O)	112.2955	1.681	8	112.2955	2.825	8	112.2955	2.825	8	112.2955	2.825	8	112.3281	2.582	10	112.4380	2.214	12
518	74	863	0:SP3_SP2_SP3	S[4]	N[4]	O	4:3:1:1:	4:4:4:	4:	C[4]-4:N[4]-3:O-1:O-1:	C[4]-4:S[4]-4:S-4:	S[4]-4:	S[4](C[4]C[4]CH)(N[4]C[4]S)(O)2	N[4](C[4]C[4]CH)(S[4]C[4]OO)(SC[6a]OO)	O(S[4]C[4]N[4]O)	S[4](C[4]C[4]CH)(N[4]C[4]S)(O)2{1|C<4>,1|H<1>}	N[4](C[4]C[4]CH)(S[4]C[4]OO)(SC[6a]OO){1|C<4>,1|H<1>}	O(S[4]C[4]N[4]O)	112.4585	1.849	2	112.4585	3.419	2	112.4585	3.419	2	112.4585	3.419	2	112.3281	2.582	10	112.4380	2.214	12
518	74	976	0:SP3_SP3_SP3	S[4,5]	N[4]	O[5]	3:4:3:2:	4:3:4:	4:4:	C[5,6a]-3:C[4]-4:N[4]-3:O[5]-2:	S[4,5]-4:C[6a]-3:C[4]-4:	S[4,5]-4:C[5]-4:	S[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(O[5]C[5])	N[4](S[4,5]C[5,6a]C[4]O[5])(C[6a]C[6a]2)(C[4]C[4]CC)	O[5](S[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]CC)	S[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(O[5]C[5]){1|H<1>,4|C<4>,6|C<3>}	N[4](S[4,5]C[5,6a]C[4]O[5])(C[6a]C[6a]2)(C[4]C[4]CC){1|C<4>,3|H<1>,5|C<3>}	O[5](S[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]CC){1|C<4>,1|H<1>,4|C<3>}	164.9850	0.581	2	164.9850	0.338	2	164.9850	0.338	2	164.9850	0.338	2	164.9850	0.338	2	164.9850	0.338	2
518	478	478	4:SP3_SP3_SP3	S[4]	C[4,5]	C[4]	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[4,5]-4:C[4]-4:O-1:O-1:	C[4,5]-4:C[5]-3:S[4]-4:H-1:	C[4,5]-4:S[4]-4:C-4:H-1:	S[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(O)2	C[4,5](C[4,5]C[4]O[5]H)(C[5]C[6a]N[5])(S[4]C[4]OO)(H)	C[4](C[4,5]C[4,5]O[5]H)(S[4]C[4,5]OO)(CCHH)(H)	S[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(O)2{1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[4,5](C[4,5]C[4]O[5]H)(C[5]C[6a]N[5])(S[4]C[4]OO)(H){1|C<4>,1|H<1>,2|C<3>}	C[4](C[4,5]C[4,5]O[5]H)(S[4]C[4,5]OO)(CCHH)(H){1|C<3>,1|H<1>,1|N<2>}	80.6732	0.000	1	80.6732	0.000	1	80.6732	0.000	1	80.6732	0.000	1	80.6732	0.000	1	82.4664	22.371	6
518	478	478	4:SP3_SP3_SP3	S[4]	C[4]	C[4]	4:4:1:1:	4:2:1:1:	4:2:1:1:	C[4]-4:C[4]-4:O-1:O-1:	S[4]-4:Se[4]-2:H-1:H-1:	S[4]-4:Se[4]-2:H-1:H-1:	S[4](C[4]Se[4]HH)2(O)2	C[4](S[4]C[4]OO)(Se[4]C[4])(H)2	C[4](S[4]C[4]OO)(Se[4]C[4])(H)2	S[4](C[4]Se[4]HH)2(O)2	C[4](S[4]C[4]OO)(Se[4]C[4])(H)2{2|H<1>}	C[4](S[4]C[4]OO)(Se[4]C[4])(H)2{2|H<1>}	91.9887	0.000	1	91.9887	0.000	1	91.9887	0.000	1	91.9887	0.000	1	82.8251	26.999	5	82.4664	22.371	6
518	478	478	4:SP3_SP3_SP3	S[4]	C[4]	C[4]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[4]-4:C[4]-4:O-1:O-1:	C[4]-4:S[4]-4:H-1:H-1:	C[4]-4:S[4]-4:H-1:H-1:	S[4](C[4]C[4]HH)2(O)2	C[4](C[4]C[4]2H)(S[4]C[4]OO)(H)2	C[4](C[4]C[4]2H)(S[4]C[4]OO)(H)2	S[4](C[4]C[4]HH)2(O)2{1|C<4>,1|H<1>}	C[4](C[4]C[4]2H)(S[4]C[4]OO)(H)2{2|C<4>,3|H<1>}	C[4](C[4]C[4]2H)(S[4]C[4]OO)(H)2{2|C<4>,3|H<1>}	81.4396	0.000	1	81.4396	0.000	1	81.4396	0.000	1	81.4396	0.000	1	82.8251	26.999	5	82.4664	22.371	6
518	478	478	4:SP3_SP3_SP3	S[4]	C[4]	C[4]	4:4:1:1:	4:4:3:1:	4:4:3:1:	C[4]-4:C[4]-4:O-1:O-1:	C[4]-4:S[4]-4:C-3:H-1:	C[4]-4:S[4]-4:C-3:H-1:	S[4](C[4]C[4]CH)2(O)2	C[4](C[4]C[4]HH)(S[4]C[4]OO)(CC[6a]O)(H)	C[4](C[4]C[4]HH)(S[4]C[4]OO)(CC[6a]O)(H)	S[4](C[4]C[4]CH)2(O)2{2|H<1>}	C[4](C[4]C[4]HH)(S[4]C[4]OO)(CC[6a]O)(H){1|C<3>,1|H<1>}	C[4](C[4]C[4]HH)(S[4]C[4]OO)(CC[6a]O)(H){1|C<3>,1|H<1>}	80.5408	1.169	2	80.5408	1.366	2	80.5408	1.366	2	80.5408	1.366	2	82.8251	26.999	5	82.4664	22.371	6
518	478	478	4:SP3_SP3_SP3	S[4]	C[4]	C[4]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[4]-4:C[4]-4:O-1:O-1:	C[4]-4:S[4]-4:S-4:F-1:	C[4]-4:S[4]-4:H-1:H-1:	S[4](C[4]C[4]FS)(C[4]C[4]HH)(O)2	C[4](C[4]C[4]HH)(S[4]C[4]OO)(SC[6a]OO)(F)	C[4](C[4]C[4]HH)(S[4]C[4]OO)(H)2	S[4](C[4]C[4]FS)(C[4]C[4]HH)(O)2{2|H<1>}	C[4](C[4]C[4]HH)(S[4]C[4]OO)(SC[6a]OO)(F){2|H<1>}	C[4](C[4]C[4]HH)(S[4]C[4]OO)(H)2{1|F<1>,1|S<4>}	79.6154	0.000	1	79.6154	0.000	1	79.6154	0.000	1	79.6154	0.000	1	82.8251	26.999	5	82.4664	22.371	6
518	478	727	0:SP3_SP2_SP3	S[4,5]	C[4]	C[5,6a]	3:4:3:2:	4:3:4:1:	4:3:3:	C[5,6a]-3:C[4]-4:N[4]-3:O[5]-2:	S[4,5]-4:C[6a]-3:C[4]-4:H-1:	S[4,5]-4:C[5,6a]-3:C[6a]-3:	S[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(O[5]C[5])	C[4](S[4,5]C[5,6a]N[4]O[5])(C[6a]C[6a]2)(C[4]N[4]CC)(H)	C[5,6a](S[4,5]C[4]N[4]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	S[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(O[5]C[5]){1|H<1>,4|C<4>,6|C<3>}	C[4](S[4,5]C[5,6a]N[4]O[5])(C[6a]C[6a]2)(C[4]N[4]CC)(H){1|C<4>,2|H<1>,5|C<3>}	C[5,6a](S[4,5]C[4]N[4]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|C<3>,3|C<4>,3|H<1>}	107.7155	0.360	2	107.7155	0.130	2	107.7155	0.130	2	107.7155	0.130	2	107.7155	0.130	2	107.7155	0.130	2
518	478	863	0:SP3_SP2_SP3	S[4]	C[4,5]	O	4:4:1:1:	4:3:4:1:	4:	C[4,5]-4:C[4]-4:O-1:O-1:	C[4,5]-4:C[5]-3:S[4]-4:H-1:	S[4]-4:	S[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(O)2	C[4,5](C[4,5]C[4]O[5]H)(C[5]C[6a]N[5])(S[4]C[4]OO)(H)	O(S[4]C[4,5]C[4]O)	S[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(O)2{1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[4,5](C[4,5]C[4]O[5]H)(C[5]C[6a]N[5])(S[4]C[4]OO)(H){1|C<4>,1|H<1>,2|C<3>}	O(S[4]C[4,5]C[4]O)	112.2580	1.189	2	112.2580	1.415	2	112.2580	1.415	2	112.2580	1.415	2	112.2580	1.415	2	113.0113	4.329	66
518	478	863	0:SP3_SP2_SP3	S[4]	C[4]	O	3:4:1:1:	4:4:1:1:	4:	N[4,6]-3:C[4]-4:O-1:O-1:	C[4,6]-4:S[4]-4:H-1:H-1:	S[4]-4:	S[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(O)2	C[4](C[4,6]N[4,6]C[6]H)(S[4]N[4,6]OO)(H)2	O(S[4]N[4,6]C[4]O)	S[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(O)2{2|C<4>,3|H<1>}	C[4](C[4,6]N[4,6]C[6]H)(S[4]N[4,6]OO)(H)2{2|C<4>,2|H<1>}	O(S[4]N[4,6]C[4]O)	114.9750	2.038	2	114.9750	4.153	2	114.9750	4.153	2	114.9750	4.153	2	113.0348	4.425	64	113.0113	4.329	66
518	478	863	0:SP3_SP2_SP3	S[4]	C[4]	O	4:2:1:1:	3:4:3:2:	4:	C[4]-4:N[4]-2:O-1:O-1:	C[6a]-3:S[4]-4:C[4]-3:C-2:	S[4]-4:	S[4](C[4]C[6a]C[4]C)(N[4]C[4])(O)2	C[4](C[6a]C[6a]2)(S[4]N[4]OO)(C[4]N[4]N)(CN)	O(S[4]C[4]N[4]O)	S[4](C[4]C[6a]C[4]C)(N[4]C[4])(O)2{1|N<3>,2|C<3>}	C[4](C[6a]C[6a]2)(S[4]N[4]OO)(C[4]N[4]N)(CN){2|C<3>,2|H<1>}	O(S[4]C[4]N[4]O)	113.4220	0.316	30	113.4220	0.100	30	113.4220	0.100	30	113.4220	0.100	30	113.0348	4.425	64	113.0113	4.329	66
518	478	863	0:SP3_SP2_SP3	S[4]	C[4]	O	4:2:1:1:	4:4:1:1:	4:	C[4]-4:N[4]-2:O-1:O-1:	S[4]-4:S[4]-4:F-1:F-1:	S[4]-4:	S[4](C[4]S[4]FF)(N[4]S[4])(O)2	C[4](S[4]N[4]OO)2(F)2	O(S[4]C[4]N[4]O)	S[4](C[4]S[4]FF)(N[4]S[4])(O)2{2|O<1>}	C[4](S[4]N[4]OO)2(F)2	O(S[4]C[4]N[4]O)	111.8265	2.056	8	111.8265	4.227	8	111.8265	4.227	8	111.8265	4.227	8	113.0348	4.425	64	113.0113	4.329	66
518	478	863	0:SP3_SP2_SP3	S[4]	C[4]	O	4:3:1:1:	4:4:4:1:	4:	C[4]-4:N[4]-3:O-1:O-1:	C[4]-4:S[4]-4:C-4:H-1:	S[4]-4:	S[4](C[4]C[4]CH)(N[4]C[4]S)(O)2	C[4](C[4]N[4]CH)(S[4]N[4]OO)(CCHH)(H)	O(S[4]C[4]N[4]O)	S[4](C[4]C[4]CH)(N[4]C[4]S)(O)2{1|C<4>,1|H<1>}	C[4](C[4]N[4]CH)(S[4]N[4]OO)(CCHH)(H){1|S<4>}	O(S[4]C[4]N[4]O)	114.5805	1.276	2	114.5805	1.629	2	114.5805	1.629	2	114.5805	1.629	2	113.0348	4.425	64	113.0113	4.329	66
518	478	863	0:SP3_SP2_SP3	S[4]	C[4]	O	4:4:1:1:	4:2:1:1:	4:	C[4]-4:C[4]-4:O-1:O-1:	S[4]-4:Se[4]-2:H-1:H-1:	S[4]-4:	S[4](C[4]Se[4]HH)2(O)2	C[4](S[4]C[4]OO)(Se[4]C[4])(H)2	O(S[4]C[4]2O)	S[4](C[4]Se[4]HH)2(O)2	C[4](S[4]C[4]OO)(Se[4]C[4])(H)2{2|H<1>}	O(S[4]C[4]2O)	111.4477	1.759	4	111.4477	3.093	4	111.4477	3.093	4	111.4477	3.093	4	113.0348	4.425	64	113.0113	4.329	66
518	478	863	0:SP3_SP2_SP3	S[4]	C[4]	O	4:4:1:1:	4:4:1:1:	4:	C[4]-4:C[4]-4:O-1:O-1:	C[4]-4:S[4]-4:H-1:H-1:	S[4]-4:	S[4](C[4]C[4]FS)(C[4]C[4]HH)(O)2	C[4](C[4]C[4]HH)(S[4]C[4]OO)(H)2	O(S[4]C[4]2O)	S[4](C[4]C[4]FS)(C[4]C[4]HH)(O)2{2|H<1>}	C[4](C[4]C[4]HH)(S[4]C[4]OO)(H)2{1|F<1>,1|S<4>}	O(S[4]C[4]2O)	113.9575	3.877	2	113.9575	15.032	2	113.4055	10.451	6	113.4055	10.451	6	113.0348	4.425	64	113.0113	4.329	66
518	478	863	0:SP3_SP2_SP3	S[4]	C[4]	O	4:4:1:1:	4:4:1:1:	4:	C[4]-4:C[4]-4:O-1:O-1:	C[4]-4:S[4]-4:H-1:H-1:	S[4]-4:	S[4](C[4]C[4]HH)2(O)2	C[4](C[4]C[4]2H)(S[4]C[4]OO)(H)2	O(S[4]C[4]2O)	S[4](C[4]C[4]HH)2(O)2{1|C<4>,1|H<1>}	C[4](C[4]C[4]2H)(S[4]C[4]OO)(H)2{2|C<4>,3|H<1>}	O(S[4]C[4]2O)	113.1295	3.479	4	113.1295	12.103	4	113.4055	10.451	6	113.4055	10.451	6	113.0348	4.425	64	113.0113	4.329	66
518	478	863	0:SP3_SP2_SP3	S[4]	C[4]	O	4:4:1:1:	4:4:3:1:	4:	C[4]-4:C[4]-4:O-1:O-1:	C[4]-4:S[4]-4:C-3:H-1:	S[4]-4:	S[4](C[4]C[4]CH)2(O)2	C[4](C[4]C[4]HH)(S[4]C[4]OO)(CC[6a]O)(H)	O(S[4]C[4]2O)	S[4](C[4]C[4]CH)2(O)2{2|H<1>}	C[4](C[4]C[4]HH)(S[4]C[4]OO)(CC[6a]O)(H){1|C<3>,1|H<1>}	O(S[4]C[4]2O)	112.7512	3.094	8	112.7512	9.576	8	112.7512	9.576	8	112.7512	9.576	8	113.0348	4.425	64	113.0113	4.329	66
518	478	863	0:SP3_SP2_SP3	S[4]	C[4]	O	4:4:1:1:	4:4:4:1:	4:	C[4,5]-4:C[4]-4:O-1:O-1:	C[4,5]-4:S[4]-4:C-4:H-1:	S[4]-4:	S[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(O)2	C[4](C[4,5]C[4,5]O[5]H)(S[4]C[4,5]OO)(CCHH)(H)	O(S[4]C[4,5]C[4]O)	S[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(O)2{1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[4](C[4,5]C[4,5]O[5]H)(S[4]C[4,5]OO)(CCHH)(H){1|C<3>,1|H<1>,1|N<2>}	O(S[4]C[4,5]C[4]O)	113.5070	1.727	2	113.5070	2.982	2	113.5070	2.982	2	112.4025	23.453	4	113.0348	4.425	64	113.0113	4.329	66
518	478	863	0:SP3_SP2_SP3	S[4]	C[4]	O	4:4:1:1:	4:4:4:1:	4:	C[4]-4:C[4]-4:O-1:O-1:	C[4]-4:S[4]-4:S-4:F-1:	S[4]-4:	S[4](C[4]C[4]FS)(C[4]C[4]HH)(O)2	C[4](C[4]C[4]HH)(S[4]C[4]OO)(SC[6a]OO)(F)	O(S[4]C[4]2O)	S[4](C[4]C[4]FS)(C[4]C[4]HH)(O)2{2|H<1>}	C[4](C[4]C[4]HH)(S[4]C[4]OO)(SC[6a]OO)(F){2|H<1>}	O(S[4]C[4]2O)	111.2980	7.905	2	111.2980	62.496	2	111.2980	62.496	2	112.4025	23.453	4	113.0348	4.425	64	113.0113	4.329	66
518	478	976	0:SP3_SP3_SP3	S[4,5]	C[4]	O[5]	3:4:3:2:	4:3:4:1:	4:4:	C[5,6a]-3:C[4]-4:N[4]-3:O[5]-2:	S[4,5]-4:C[6a]-3:C[4]-4:H-1:	S[4,5]-4:C[5]-4:	S[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(O[5]C[5])	C[4](S[4,5]C[5,6a]N[4]O[5])(C[6a]C[6a]2)(C[4]N[4]CC)(H)	O[5](S[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]CC)	S[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(O[5]C[5]){1|H<1>,4|C<4>,6|C<3>}	C[4](S[4,5]C[5,6a]N[4]O[5])(C[6a]C[6a]2)(C[4]N[4]CC)(H){1|C<4>,2|H<1>,5|C<3>}	O[5](S[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]CC){1|C<4>,1|H<1>,4|C<3>}	90.2693	0.265	2	90.2693	0.070	2	90.2693	0.070	2	90.2693	0.070	2	90.2693	0.070	2	90.2693	0.070	2
518	727	976	5:SP3_SP2_SP3	S[4,5]	C[5,6a]	O[5]	3:4:3:2:	4:3:3:	4:4:	C[5,6a]-3:C[4]-4:N[4]-3:O[5]-2:	S[4,5]-4:C[5,6a]-3:C[6a]-3:	S[4,5]-4:C[5]-4:	S[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(O[5]C[5])	C[5,6a](S[4,5]C[4]N[4]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[5](S[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]CC)	S[4,5](C[5,6a]C[5,6a]C[6a])(C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(O[5]C[5]){1|H<1>,4|C<4>,6|C<3>}	C[5,6a](S[4,5]C[4]N[4]O[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|C<3>,3|C<4>,3|H<1>}	O[5](S[4,5]C[5,6a]C[4]N[4])(C[5]C[5,6a]CC){1|C<4>,1|H<1>,4|C<3>}	85.9639	0.000	1	85.9639	0.000	1	85.9639	0.000	1	85.9639	0.000	1	85.9639	0.000	1	85.9639	0.000	1
518	863	863	0:SP3_SP2_SP2	S[4]	O	O	3:3:1:1:	4:	4:	N[4]-3:N[4]-3:O-1:O-1:	S[4]-4:	S[4]-4:	S[4](N[4]Se[4]C)2(O)2	O(S[4]N[4]2O)	O(S[4]N[4]2O)	S[4](N[4]Se[4]C)2(O)2{1|N<2>}	O(S[4]N[4]2O)	O(S[4]N[4]2O)	115.0845	0.155	2	115.0845	0.024	2	115.0845	0.024	2	115.0845	0.024	2	117.5948	1.308	29	117.5948	1.308	29
518	863	863	0:SP3_SP2_SP2	S[4]	O	O	3:4:1:1:	4:	4:	N[4,6]-3:C[4]-4:O-1:O-1:	S[4]-4:	S[4]-4:	S[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(O)2	O(S[4]N[4,6]C[4]O)	O(S[4]N[4,6]C[4]O)	S[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(O)2{2|C<4>,3|H<1>}	O(S[4]N[4,6]C[4]O)	O(S[4]N[4,6]C[4]O)	115.7060	0.000	1	115.7060	0.000	1	115.7060	0.000	1	115.7060	0.000	1	117.5948	1.308	29	117.5948	1.308	29
518	863	863	0:SP3_SP2_SP2	S[4]	O	O	4:2:1:1:	4:	4:	C[4]-4:N[4]-2:O-1:O-1:	S[4]-4:	S[4]-4:	S[4](C[4]C[6a]C[4]C)(N[4]C[4])(O)2	O(S[4]C[4]N[4]O)	O(S[4]C[4]N[4]O)	S[4](C[4]C[6a]C[4]C)(N[4]C[4])(O)2{1|N<3>,2|C<3>}	O(S[4]C[4]N[4]O)	O(S[4]C[4]N[4]O)	117.9162	0.634	15	117.9162	0.402	15	117.7272	0.522	19	117.7272	0.522	19	117.5948	1.308	29	117.5948	1.308	29
518	863	863	0:SP3_SP2_SP2	S[4]	O	O	4:2:1:1:	4:	4:	C[4]-4:N[4]-2:O-1:O-1:	S[4]-4:	S[4]-4:	S[4](C[4]S[4]FF)(N[4]S[4])(O)2	O(S[4]C[4]N[4]O)	O(S[4]C[4]N[4]O)	S[4](C[4]S[4]FF)(N[4]S[4])(O)2{2|O<1>}	O(S[4]C[4]N[4]O)	O(S[4]C[4]N[4]O)	117.0182	0.636	4	117.0182	0.404	4	117.7272	0.522	19	117.7272	0.522	19	117.5948	1.308	29	117.5948	1.308	29
518	863	863	0:SP3_SP2_SP2	S[4]	O	O	4:3:1:1:	4:	4:	C[4]-4:N[4]-3:O-1:O-1:	S[4]-4:	S[4]-4:	S[4](C[4]C[4]CH)(N[4]C[4]S)(O)2	O(S[4]C[4]N[4]O)	O(S[4]C[4]N[4]O)	S[4](C[4]C[4]CH)(N[4]C[4]S)(O)2{1|C<4>,1|H<1>}	O(S[4]C[4]N[4]O)	O(S[4]C[4]N[4]O)	117.4010	0.000	1	117.4010	0.000	1	117.4010	0.000	1	117.4010	0.000	1	117.5948	1.308	29	117.5948	1.308	29
518	863	863	0:SP3_SP2_SP2	S[4]	O	O	4:4:1:1:	4:	4:	C[4,5]-4:C[4]-4:O-1:O-1:	S[4]-4:	S[4]-4:	S[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(O)2	O(S[4]C[4,5]C[4]O)	O(S[4]C[4,5]C[4]O)	S[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(O)2{1|C<3>,1|H<1>,1|N<2>,1|O<2>}	O(S[4]C[4,5]C[4]O)	O(S[4]C[4,5]C[4]O)	118.6190	0.000	1	118.6190	0.000	1	118.6190	0.000	1	118.3597	1.432	6	117.5948	1.308	29	117.5948	1.308	29
518	863	863	0:SP3_SP2_SP2	S[4]	O	O	4:4:1:1:	4:	4:	C[4]-4:C[4]-4:O-1:O-1:	S[4]-4:	S[4]-4:	S[4](C[4]C[4]CH)2(O)2	O(S[4]C[4]2O)	O(S[4]C[4]2O)	S[4](C[4]C[4]CH)2(O)2{2|H<1>}	O(S[4]C[4]2O)	O(S[4]C[4]2O)	119.0090	0.441	2	119.0090	0.195	2	118.3078	1.770	5	118.3597	1.432	6	117.5948	1.308	29	117.5948	1.308	29
518	863	863	0:SP3_SP2_SP2	S[4]	O	O	4:4:1:1:	4:	4:	C[4]-4:C[4]-4:O-1:O-1:	S[4]-4:	S[4]-4:	S[4](C[4]C[4]FS)(C[4]C[4]HH)(O)2	O(S[4]C[4]2O)	O(S[4]C[4]2O)	S[4](C[4]C[4]FS)(C[4]C[4]HH)(O)2{2|H<1>}	O(S[4]C[4]2O)	O(S[4]C[4]2O)	119.6170	0.000	1	119.6170	0.000	1	118.3078	1.770	5	118.3597	1.432	6	117.5948	1.308	29	117.5948	1.308	29
518	863	863	0:SP3_SP2_SP2	S[4]	O	O	4:4:1:1:	4:	4:	C[4]-4:C[4]-4:O-1:O-1:	S[4]-4:	S[4]-4:	S[4](C[4]C[4]HH)2(O)2	O(S[4]C[4]2O)	O(S[4]C[4]2O)	S[4](C[4]C[4]HH)2(O)2{1|C<4>,1|H<1>}	O(S[4]C[4]2O)	O(S[4]C[4]2O)	117.4580	0.000	1	117.4580	0.000	1	118.3078	1.770	5	118.3597	1.432	6	117.5948	1.308	29	117.5948	1.308	29
518	863	863	0:SP3_SP2_SP2	S[4]	O	O	4:4:1:1:	4:	4:	C[4]-4:C[4]-4:O-1:O-1:	S[4]-4:	S[4]-4:	S[4](C[4]Se[4]HH)2(O)2	O(S[4]C[4]2O)	O(S[4]C[4]2O)	S[4](C[4]Se[4]HH)2(O)2	O(S[4]C[4]2O)	O(S[4]C[4]2O)	116.4460	0.000	1	116.4460	0.000	1	118.3078	1.770	5	118.3597	1.432	6	117.5948	1.308	29	117.5948	1.308	29
519	181	181	5:SP2_SP2_SP2	N[5a]	S[5a]	S[5a]	2:2:	3:2:	2:2:	S[5a]-2:S[5a]-2:	As[5a]-3:N[5a]-2:	N[5a]-2:N[5a]-2:	N[5a](S[5a]As[5a])(S[5a]N[5a])	S[5a](As[5a]C[6a]N[5a])(N[5a]S[5a])	S[5a](N[5a]As[5a])(N[5a]S[5a])	N[5a](S[5a]As[5a])(S[5a]N[5a]){1|C<3>}	S[5a](As[5a]C[6a]N[5a])(N[5a]S[5a]){2|C<3>}	S[5a](N[5a]As[5a])(N[5a]S[5a]){1|C<3>}	117.1977	0.522	3	117.1977	0.273	3	117.1977	0.273	3	117.1977	0.273	3	116.5237	0.840	6	116.5237	0.840	6
519	181	181	5:SP2_SP2_SP2	N[5a]	S[5a]	S[5a]	2:2:	3:2:	3:2:	S[5a]-2:S[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	N[5a](S[5a]C[5a,6a])2	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])	N[5a](S[5a]C[5a,6a])2{2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]){1|H<1>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]){1|H<1>,2|C<3>}	115.0720	0.000	1	115.8497	0.464	3	115.8497	0.464	3	115.8497	0.464	3	116.5237	0.840	6	116.5237	0.840	6
519	181	181	5:SP2_SP2_SP2	N[5a]	S[5a]	S[5a]	2:2:	3:2:	3:2:	S[5a]-2:S[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	N[5a](S[5a]C[5a,6a])2	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])	N[5a](S[5a]C[5a,6a])2{2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]){1|O<1>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]){1|O<1>,2|C<3>}	116.3430	0.000	1	115.8497	0.464	3	115.8497	0.464	3	115.8497	0.464	3	116.5237	0.840	6	116.5237	0.840	6
519	181	181	5:SP2_SP2_SP2	N[5a]	S[5a]	S[5a]	2:2:	3:2:	3:2:	S[5a]-2:S[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	N[5a](S[5a]C[5a,6a])2	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])	N[5a](S[5a]C[5a,6a])2{2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]){1|O<1>,2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]){1|O<2>,2|C<3>}	116.1340	0.000	1	115.8497	0.464	3	115.8497	0.464	3	115.8497	0.464	3	116.5237	0.840	6	116.5237	0.840	6
519	181	519	5:SP2_SP2_SP2	N[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:	N[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])	N[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]){1|H<1>,2|C<3>}	113.1224	0.381	11	113.1224	0.145	11	113.1224	0.145	11	112.1517	1.050	24	112.1517	1.050	24	112.1517	1.050	24
519	181	519	5:SP2_SP2_SP2	N[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a](N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]2)(N[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|C<3>}	112.0760	0.000	1	112.0760	0.000	1	111.3305	0.297	13	112.1517	1.050	24	112.1517	1.050	24	112.1517	1.050	24
519	181	519	5:SP2_SP2_SP2	N[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a](N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C)(N[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	S[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|C<3>}	111.8240	0.424	3	111.8240	0.180	3	111.3305	0.297	13	112.1517	1.050	24	112.1517	1.050	24	112.1517	1.050	24
519	181	519	5:SP2_SP2_SP2	N[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a](N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>}	S[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|H<1>}	111.3070	0.000	1	111.3070	0.000	1	111.3305	0.297	13	112.1517	1.050	24	112.1517	1.050	24	112.1517	1.050	24
519	181	519	5:SP2_SP2_SP2	N[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a](N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]N)(N[5a]N[5a]){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|N<3>}	110.7260	0.000	1	110.7260	0.000	1	111.3305	0.297	13	112.1517	1.050	24	112.1517	1.050	24	112.1517	1.050	24
519	181	519	5:SP2_SP2_SP2	N[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a](N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]S[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|N<2>}	S[5a](C[5a]C[5a]N)(N[5a]N[5a]){1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]S[5a]){1|N<2>}	111.0520	0.000	1	111.0520	0.000	1	111.3305	0.297	13	112.1517	1.050	24	112.1517	1.050	24	112.1517	1.050	24
519	181	519	5:SP2_SP2_SP2	N[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a](N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[6])(N[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<2>,1|N<3>}	S[5a](C[5a]C[5a]N[6])(N[5a]N[5a]){1|C<2>,2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|N<3>}	111.9210	0.000	1	111.2583	0.428	3	111.3305	0.297	13	112.1517	1.050	24	112.1517	1.050	24	112.1517	1.050	24
519	181	519	5:SP2_SP2_SP2	N[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a](N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[6])(N[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|N<3>}	S[5a](C[5a]C[5a]N[6])(N[5a]N[5a]){1|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|N<3>}	110.9270	0.444	2	111.2583	0.428	3	111.3305	0.297	13	112.1517	1.050	24	112.1517	1.050	24	112.1517	1.050	24
519	181	519	5:SP2_SP2_SP2	N[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	N[5a](N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]S)(N[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|S<2>}	S[5a](C[5a]C[5a]S)(N[5a]N[5a]){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|S<2>}	110.9627	0.309	3	110.9627	0.096	3	111.3305	0.297	13	112.1517	1.050	24	112.1517	1.050	24	112.1517	1.050	24
519	181	647	5:SP2_SP2_SP2	N[5a]	S[5a]	As[5a]	3:2:	2:2:	3:2:2:	As[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a](As[5a]C[6a]S[5a])(S[5a]N[5a])	S[5a](N[5a]As[5a])(N[5a]S[5a])	As[5a](C[6a]C[6a]2)(N[5a]S[5a])(S[5a]N[5a])	N[5a](As[5a]C[6a]S[5a])(S[5a]N[5a]){2|C<3>}	S[5a](N[5a]As[5a])(N[5a]S[5a]){1|C<3>}	As[5a](C[6a]C[6a]2)(N[5a]S[5a])(S[5a]N[5a]){2|C<3>,2|C<4>}	116.5995	2.676	2	116.6147	3.582	3	116.6147	3.582	3	116.6147	3.582	3	116.6147	3.582	3	116.6147	3.582	3
519	181	647	5:SP2_SP2_SP2	N[5a]	S[5a]	As[5a]	3:2:	2:2:	3:2:2:	As[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a](As[5a]C[6a]S[5a])(S[5a]N[5a])	S[5a](N[5a]As[5a])(N[5a]S[5a])	As[5a](C[6a]C[6a]2)(N[5a]S[5a])(S[5a]N[5a])	N[5a](As[5a]C[6a]S[5a])(S[5a]N[5a]){2|C<3>}	S[5a](N[5a]As[5a])(N[5a]S[5a]){1|C<3>}	As[5a](C[6a]C[6a]2)(N[5a]S[5a])(S[5a]N[5a]){2|C<3>,2|H<1>}	116.6450	0.000	1	116.6147	3.582	3	116.6147	3.582	3	116.6147	3.582	3	116.6147	3.582	3	116.6147	3.582	3
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5,5a]	3:2:	2:2:	3:2:2:	C[5,5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5,5a]-3:N[5a]-2:S[5]-2:	N[5a](C[5,5a]C[5,5a]S[5])(S[5a]N[5a])	S[5a](N[5a]C[5,5a])2	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]C[5])	N[5a](C[5,5a]C[5,5a]S[5])(S[5a]N[5a]){1|C<3>,1|S<2>}	S[5a](N[5a]C[5,5a])2{2|S<2>}	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]C[5]){1|C<3>}	105.9465	0.309	2	105.9465	0.095	2	106.2606	0.133	21	106.2606	0.133	21	106.2199	0.155	23	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5,5a]	3:2:	2:2:	3:2:2:	C[5,5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5,5a]-3:N[5a]-2:S[5]-2:	N[5a](C[5,5a]C[5,5a]S[5])(S[5a]N[5a])	S[5a](N[5a]C[5,5a])2	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]N[5])	N[5a](C[5,5a]C[5,5a]S[5])(S[5a]N[5a]){1|N<2>,1|S<2>}	S[5a](N[5a]C[5,5a])2{2|S<2>}	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]N[5])	106.2936	0.361	19	106.2936	0.130	19	106.2606	0.133	21	106.2606	0.133	21	106.2199	0.155	23	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5,5a]	3:2:	3:2:	3:2:2:	C[5,5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	N[5,5a]-3:O[5]-2:N[5a]-2:	N[5a](C[5,5a]N[5,5a]O[5])(S[5a]C[5a])	S[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])	C[5,5a](N[5,5a]C[5,6a]C[5a])(O[5]C[5,6a])(N[5a]S[5a])	N[5a](C[5,5a]N[5,5a]O[5])(S[5a]C[5a]){1|N<2>,2|C<3>}	S[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a]){1|C<3>,1|O<2>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(O[5]C[5,6a])(N[5a]S[5a]){1|N<2>,2|C<3>}	105.3720	0.000	1	105.3720	0.000	1	105.3720	0.000	1	105.3720	0.000	1	106.2199	0.155	23	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5,5a]	3:2:	3:2:	3:4:2:	C[5,5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5,5a]-3:C[5,6]-4:N[5a]-2:	N[5a](C[5,5a]C[5,5a]C[5,6])(S[5a]C[5a])	S[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a])	C[5,5a](C[5,5a]C[5a]C[5])(C[5,6]C[6]2O[5])(N[5a]S[5a])	N[5a](C[5,5a]C[5,5a]C[5,6])(S[5a]C[5a]){1|O<2>,2|C<3>,2|C<4>}	S[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]){1|C<4>,3|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5,6]C[6]2O[5])(N[5a]S[5a]){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	106.2130	0.000	1	106.2130	0.000	1	106.2130	0.000	1	106.2130	0.000	1	106.2199	0.155	23	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,5a]	3:2:	2:2:	3:2:2:	C[5a,5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,5a]-3:N[5a]-2:N[5a]-2:	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]N[5a])	S[5a](N[5a]C[5a,5a])2	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]S[5a])2	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]N[5a]){1|N<2>,1|S<2>}	S[5a](N[5a]C[5a,5a])2{2|N<2>}	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]S[5a])2	104.6418	0.109	6	104.6418	0.012	6	104.6418	0.012	6	105.7286	8.277	7	104.8763	2.318	35	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,5a]	3:2:	2:2:	3:2:2:	C[5a,5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a,5a]-3:N[5a]-2:O[5a]-2:	N[5a](C[5a,5a]C[5a,5a]O[5a])(S[5a]S[5a])	S[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a]S[5a])(N[5a]S[5a])(O[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]O[5a])(S[5a]S[5a]){2|C<3>}	S[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|C<3>,1|O<2>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(N[5a]S[5a])(O[5a]C[5a]){1|C<3>,1|O<1>}	112.2490	0.000	1	112.2490	0.000	1	112.2490	0.000	1	105.7286	8.277	7	104.8763	2.318	35	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,5a]	3:2:	2:2:	3:3:2:	C[5a,5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a,6]-3:N[5a]-2:	N[5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]N[5a])	S[5a](N[5a]C[5a,5a])2	C[5a,5a](C[5a,5a]C[5a,6]N[5a])(C[5a,6]N[5a,6,6]N[6])(N[5a]S[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	S[5a](N[5a]C[5a,5a])2{2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6]N[5a])(C[5a,6]N[5a,6,6]N[6])(N[5a]S[5a]){1|Ga<5>,1|C<3>,1|N<2>}	104.2156	0.495	15	104.2156	0.245	15	104.2156	0.245	15	104.2916	0.175	23	104.8763	2.318	35	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,5a]	3:2:	2:2:	3:3:2:	C[5a,5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	N[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])	S[5a](N[5a]C[5a,5a])2	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]S[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	S[5a](N[5a]C[5a,5a])2{2|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]S[5a]){1|N<2>,1|V<5>}	104.4341	0.158	8	104.4341	0.025	8	104.4341	0.025	8	104.2916	0.175	23	104.8763	2.318	35	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,5a]	3:2:	3:2:	3:2:2:	C[5a,5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]S[5a])(S[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a]){3|C<3>}	S[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]){1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]S[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	106.5260	0.000	1	106.5260	0.000	1	106.5260	0.000	1	106.5260	0.000	1	104.8763	2.318	35	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,5a]	3:2:	3:2:	3:3:2:	C[5a,5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a,5a]C)(N[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]N[5a]C)(N[5a]S[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,1|N<2>}	S[5a](C[5a]C[5a,5a]C)(N[5a]C[5a,5a]){1|C<3>,1|N<3>}	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]N[5a]C)(N[5a]S[5a]){1|C<2>,1|C<4>}	107.0130	0.000	1	106.3342	0.381	4	106.3342	0.381	4	106.3342	0.381	4	104.8763	2.318	35	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,5a]	3:2:	3:2:	3:3:2:	C[5a,5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a,5a]C)(N[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]N[5a]C)(N[5a]S[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>}	S[5a](C[5a]C[5a,5a]C)(N[5a]C[5a,5a]){1|C<3>,1|N<3>}	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]N[5a]C)(N[5a]S[5a]){1|C<3>,1|C<4>}	106.1080	0.514	3	106.3342	0.381	4	106.3342	0.381	4	106.3342	0.381	4	104.8763	2.318	35	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6]	3:2:	2:2:	3:3:2:	C[5a,6]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6]-3:C[6]-3:N[5a]-2:	N[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a])	S[5a](N[5a]C[5a,6])2	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]S[5a])	N[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a]){1|O<1>,2|C<3>}	S[5a](N[5a]C[5a,6])2{2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]S[5a]){1|O<1>,2|C<3>}	106.2121	0.532	8	106.2121	0.283	8	106.2121	0.283	8	109.6224	17.365	14	109.5305	15.152	16	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6]	3:2:	2:2:	3:3:2:	C[5a,6]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a,6]-3:N[6]-3:N[5a]-2:	N[5a](C[5a,6]C[5a,6]N[6])(S[5a]S[5a])	S[5a](N[5a]C[5a,6])(S[5a]C[5a,6])	C[5a,6](C[5a,6]S[5a]C[6])(N[6]C[5,6]C)(N[5a]S[5a])	N[5a](C[5a,6]C[5a,6]N[6])(S[5a]S[5a]){1|C<4>,2|C<3>}	S[5a](N[5a]C[5a,6])(S[5a]C[5a,6]){1|C<3>,1|N<3>}	C[5a,6](C[5a,6]S[5a]C[6])(N[6]C[5,6]C)(N[5a]S[5a]){1|C<3>,1|F<1>,1|N<2>}	114.4050	0.281	2	114.4050	0.079	2	114.1693	1.336	6	109.6224	17.365	14	109.5305	15.152	16	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6]	3:2:	2:2:	3:3:2:	C[5a,6]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a,6]-3:N[6]-3:N[5a]-2:	N[5a](C[5a,6]C[5a,6]N[6])(S[5a]S[5a])	S[5a](N[5a]C[5a,6])(S[5a]C[5a,6])	C[5a,6](C[5a,6]S[5a]C[6])(N[6]C[6,6]C)(N[5a]S[5a])	N[5a](C[5a,6]C[5a,6]N[6])(S[5a]S[5a]){1|C<4>,2|C<3>}	S[5a](N[5a]C[5a,6])(S[5a]C[5a,6]){1|C<3>,1|N<3>}	C[5a,6](C[5a,6]S[5a]C[6])(N[6]C[6,6]C)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	114.0515	1.465	4	114.0515	2.145	4	114.1693	1.336	6	109.6224	17.365	14	109.5305	15.152	16	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6]	3:2:	3:2:	3:2:3:	C[5a,6]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	N[5a,6]-3:N[5a]-2:C[6]-3:	N[5a](C[5a,6]N[5a,6]C[6])(S[5a]C[5a])	S[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6])	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]S[5a])(C[6]C[6]H)	N[5a](C[5a,6]N[5a,6]C[6])(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	S[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6]){2|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]S[5a])(C[6]C[6]H){1|C<3>,1|N<2>,2|H<1>}	109.4310	0.000	1	109.4310	0.000	1	109.4310	0.000	1	109.4310	0.000	1	109.5305	15.152	16	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6]	3:2:	3:2:	3:4:2:	C[5a,6]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a,6]-3:C[6]-4:N[5a]-2:	N[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6])	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]S[5a])	N[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	S[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(N[5a]S[5a]){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	108.3440	0.000	1	108.3440	0.000	1	108.3440	0.000	1	108.3440	0.000	1	109.5305	15.152	16	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:2:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]S[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a]){2|C<3>}	S[5a](N[5a]C[5a,6a])2{1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]S[5a])(N[6a]C[6a]){1|C<3>,2|H<1>}	105.9800	0.346	2	105.9800	0.120	2	105.5575	0.334	4	105.7061	0.214	13	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:2:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]S[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a]){1|C<3>,1|N<2>}	S[5a](N[5a]C[5a,6a])2{2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]S[5a])(N[6a]C[6a]){1|C<3>,1|N<2>}	104.8460	0.000	1	105.1350	0.167	2	105.5575	0.334	4	105.7061	0.214	13	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:2:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:N[5a]-2:N[6a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]S[5a])(N[6a]C[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a]){1|C<3>,1|N<2>}	S[5a](N[5a]C[5a,6a])2{2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]S[5a])(N[6a]C[6a]){1|C<3>,1|S<2>}	105.4240	0.000	1	105.1350	0.167	2	105.5575	0.334	4	105.7061	0.214	13	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:2:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5,6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a]){1|C<3>,1|N<2>}	S[5a](N[5a]C[5a,6a])2{2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5,6a])(N[5a]S[5a]){1|C<3>,1|N<2>}	105.9230	0.000	1	105.8933	0.157	7	105.7721	0.181	9	105.7061	0.214	13	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:2:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5,6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a]){1|C<3>,1|N<2>}	S[5a](N[5a]C[5a,6a])2{2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5,6a])(N[5a]S[5a]){1|C<3>,1|S<2>}	105.8883	0.434	6	105.8933	0.157	7	105.7721	0.181	9	105.7061	0.214	13	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:2:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:N[6a]-2:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[6a,6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a]){1|C<3>,1|N<2>}	S[5a](N[5a]C[5a,6a])2{2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[6a,6a])(N[5a]S[5a]){2|C<3>}	105.3480	0.201	2	105.3480	0.040	2	105.7721	0.181	9	105.7061	0.214	13	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[5,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[5,6a]N[5])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]C[5,6a]N[5])(N[5a]S[5a]){1|Cu<4>,1|N<2>,1|N<3>,2|C<3>}	105.9690	0.000	1	105.9690	0.000	1	105.9690	0.000	1	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a]){1|N<3>,1|S<2>,3|C<3>}	106.2862	0.387	5	106.1714	0.171	7	106.1668	0.159	31	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a]){1|N<3>,4|C<3>}	105.8845	0.442	2	106.1714	0.171	7	106.1668	0.159	31	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]S[5a]){1|Se<2>,1|N<3>,3|C<3>}	106.6270	0.134	2	106.6270	0.018	2	106.1668	0.159	31	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5,6a]N[5a])(N[5a]S[5a]){2|C<3>,2|N<3>}	106.1760	0.000	1	106.1760	0.000	1	106.1668	0.159	31	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]S[5a]){1|N<3>,4|C<3>}	106.0251	0.130	7	106.0251	0.017	7	106.1668	0.159	31	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6,6a]N[5a])(N[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	106.4420	0.382	4	106.4420	0.146	4	106.1668	0.159	31	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	105.1780	0.000	1	105.5655	0.140	4	106.1668	0.159	31	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|C<3>,1|N<2>,1|N<3>,1|S<2>}	105.9540	0.000	1	105.5655	0.140	4	106.1668	0.159	31	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|N<2>,1|S<2>,2|C<3>}	105.5650	0.344	2	105.5655	0.140	4	106.1668	0.159	31	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]S[5a]){1|C<3>,1|S<2>,2|N<2>}	106.3892	0.176	6	106.3892	0.031	6	106.1668	0.159	31	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6,6a]C[6,6a]C[5,6])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6,6a]C[6,6a]C[5,6])(N[5a]S[5a]){1|C<4>,1|N<2>,3|C<3>}	107.5312	0.971	4	107.5312	0.943	4	106.6226	0.587	22	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a]){1|H<1>,1|N<3>,3|C<3>}	106.4464	0.547	14	106.4464	0.299	14	106.6226	0.587	22	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){1|C<4>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a]){1|Br<1>,1|C<3>,2|C<4>,2|H<1>}	107.1990	0.000	1	106.4897	0.608	3	106.6226	0.587	22	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a]){1|H<1>,1|O<1>,3|C<3>}	106.6150	0.000	1	106.4897	0.608	3	106.6226	0.587	22	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]S[5a]){1|N<3>,2|C<3>,2|H<1>}	105.6550	0.000	1	106.4897	0.608	3	106.6226	0.587	22	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]N[6])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]N[6])(N[5a]S[5a]){1|N<3>,3|C<3>}	105.8530	0.000	1	105.8530	0.000	1	106.6226	0.587	22	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]S[5a]){1|H<1>,4|C<3>}	106.1953	0.054	4	106.1953	0.003	4	106.8013	0.455	11	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a,6a]C[6a,6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a,6a]C[6a,6a]2)(N[5a]S[5a]){1|H<1>,4|C<3>}	107.1476	0.610	7	107.1476	0.372	7	106.8013	0.455	11	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|N<2>,4|C<3>}	106.8530	0.231	2	106.8530	0.053	2	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|N<2>,1|N<3>}	106.5890	0.000	1	106.5890	0.000	1	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	106.9580	0.000	1	106.9580	0.000	1	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|C<3>,1|C<4>,1|H<1>}	104.9110	0.000	1	104.9110	0.000	1	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	105.6810	0.000	1	105.6810	0.000	1	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	106.7680	0.055	2	106.7680	0.003	2	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	106.8317	0.092	3	106.8317	0.009	3	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	105.9050	0.693	10	105.9050	0.480	10	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]C)(N[5a]S[5a]){1|C<2>,1|C<3>,1|S<2>}	105.9600	0.675	2	105.9600	0.455	2	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]C[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]C[5a])(N[5a]S[5a]){1|S<2>,4|C<3>}	106.3760	0.198	4	106.3760	0.039	4	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a]){1|C<3>,1|C<4>,1|H<1>}	106.0023	0.260	4	106.2436	0.087	16	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|S<2>}	106.2486	0.295	8	106.2436	0.087	16	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	106.4748	0.120	4	106.2436	0.087	16	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)(N[5a]S[5a]){1|C<2>,1|C<3>,1|N<2>}	106.2360	0.167	2	106.8582	1.421	10	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)(N[5a]S[5a]){1|N<2>,2|C<3>}	107.0138	1.298	8	106.8582	1.421	10	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C[5a])(N[5a]S[5a]){1|N<2>,1|S<2>,3|C<3>}	106.8475	0.349	10	106.8475	0.122	10	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]Cl)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Cl<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]Cl)(N[5a]S[5a]){1|Cl<1>,1|C<3>,1|N<2>}	106.5270	0.086	2	106.5270	0.007	2	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|C<2>,1|H<1>,1|N<2>,2|C<3>}	106.0790	0.000	1	106.2944	0.129	43	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|C<2>,1|H<1>,1|S<2>,2|C<3>}	106.5000	0.000	1	106.2944	0.129	43	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|C<2>,1|S<2>,3|C<3>}	106.4938	0.092	4	106.2944	0.129	43	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	105.9677	0.282	13	106.2944	0.129	43	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	106.5570	0.000	1	106.2944	0.129	43	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	106.5257	0.243	11	106.2944	0.129	43	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|N<2>,2|C<3>,2|H<1>}	106.5920	0.000	1	106.2944	0.129	43	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|N<3>,2|C<3>,2|H<1>}	106.2015	0.273	8	106.2944	0.129	43	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]S[5a]){1|S<2>,2|C<3>,2|H<1>}	106.6610	0.499	3	106.2944	0.129	43	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]N[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]N[6a])(N[5a]S[5a]){1|Br<1>,1|S<2>,2|C<3>}	105.9270	0.000	1	105.9270	0.000	1	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6,6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6,6a]H)(N[5a]S[5a]){1|C<3>,1|C<4>,1|H<1>}	106.0907	0.273	21	106.0907	0.075	21	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C)(N[5a]S[5a]){1|C<2>,1|C<3>,1|N<2>}	106.0125	0.496	6	106.0125	0.246	6	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C[5a])(N[5a]S[5a]){1|N<2>,1|S<2>,3|C<3>}	106.8425	0.211	4	106.8425	0.045	4	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|Br<1>,1|H<1>,3|C<3>}	106.4390	0.000	1	106.5726	0.092	69	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|C<2>,1|H<1>,3|C<3>}	106.6098	0.318	21	106.5726	0.092	69	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,1|I<1>,3|C<3>}	107.3080	0.000	1	106.5726	0.092	69	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	106.4010	0.000	1	106.5726	0.092	69	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,1|N<3>,3|C<3>}	106.8993	0.243	9	106.5726	0.092	69	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|H<1>,4|C<3>}	106.4595	0.207	34	106.5726	0.092	69	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	106.4190	0.543	2	106.5726	0.092	69	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]B[5])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|B<3>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]B[5])(N[5a]S[5a]){1|B<3>,1|C<3>,1|H<1>,2|O<2>}	105.9990	0.448	2	105.9990	0.201	2	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|Br<1>,1|C<3>,1|N<3>}	106.1155	0.217	6	106.1842	0.247	14	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	106.3030	0.755	4	106.1842	0.247	14	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	105.8350	0.718	2	106.1842	0.247	14	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|C<4>,2|C<3>}	106.1720	0.000	1	106.1842	0.247	14	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]S[5a]){1|Cl<1>,1|H<1>,1|N<2>}	106.8320	0.000	1	106.1842	0.247	14	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|Br<1>,1|C<3>,1|H<1>}	106.4262	1.090	4	106.1546	0.283	68	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	106.2230	0.461	14	106.1546	0.283	68	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	106.2198	0.271	5	106.1546	0.283	68	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,2|H<1>}	106.0020	0.185	3	106.1546	0.283	68	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|H<1>,2|C<3>}	105.8800	0.456	23	106.1546	0.283	68	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<4>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,1|C<4>,1|H<1>}	106.2114	0.230	5	106.1546	0.283	68	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	105.3550	0.000	1	106.1546	0.283	68	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|H<1>,2|C<3>}	106.5327	0.481	13	106.1546	0.283	68	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C[5])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C[5])(N[5a]S[5a]){1|Se<2>,1|H<1>,3|C<3>}	106.7140	0.409	2	106.7140	0.167	2	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	106.0712	0.246	13	106.2881	0.166	56	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|I<1>}	106.4970	0.000	1	106.2881	0.166	56	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	106.3428	0.338	5	106.2881	0.166	56	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	106.4719	0.451	14	106.2881	0.166	56	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<4>}	106.5120	0.000	1	106.2881	0.166	56	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|C<3>,2|H<1>}	106.0790	0.141	3	106.2881	0.166	56	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]S[5a]){1|H<1>,2|C<3>}	106.2971	0.468	19	106.2881	0.166	56	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|I<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a]){1|C<3>,1|F<1>,1|H<1>}	106.4830	0.000	1	106.6223	0.130	4	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|I<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a]){1|C<3>,1|H<1>,1|I<1>}	106.4240	0.064	2	106.6223	0.130	4	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|I<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]I)(N[5a]S[5a]){1|H<1>,2|C<3>}	107.1580	0.000	1	106.6223	0.130	4	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|Br<1>,1|C<3>,1|H<1>}	106.3920	0.000	1	106.0410	0.049	31	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,2|H<1>}	105.6670	0.062	2	106.0410	0.049	31	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|Cl<1>,1|C<3>,1|H<1>}	106.1337	0.073	3	106.0410	0.049	31	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>}	105.7850	0.170	2	106.0410	0.049	31	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>}	105.9913	0.190	3	106.0410	0.049	31	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,2|H<1>}	106.1129	0.127	9	106.0410	0.049	31	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|Cl<1>,1|C<3>,1|H<1>}	106.2190	0.096	2	106.0410	0.049	31	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|H<1>,2|C<3>}	106.0213	0.274	8	106.0410	0.049	31	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<4>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]S[5a]){1|C<3>,2|H<1>}	105.9770	0.000	1	106.0410	0.049	31	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5])(N[5a]S[5a]){2|H<1>,3|C<3>}	105.9100	0.000	1	105.9100	0.000	1	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]S[5a]){1|C<2>,1|H<1>,3|C<3>}	106.0055	0.057	2	106.1422	0.070	6	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(N[5a]S[5a]){1|H<1>,1|N<3>,3|C<3>}	106.2105	0.312	4	106.1422	0.070	6	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(N[5a]S[5a]){1|C<2>,1|C<3>,1|H<1>,2|C<4>}	106.2480	0.000	1	106.3520	0.022	2	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	106.4560	0.000	1	106.3520	0.022	2	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]S[5a]){4|C<3>}	106.3840	0.000	1	106.3840	0.000	1	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Si)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Si<4>,2|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Si)(N[5a]S[5a]){1|Si<4>,1|C<3>,1|H<1>}	106.0606	0.287	10	106.0606	0.082	10	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]Cl)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Cl<1>,1|C<3>,1|N<2>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]Cl)(N[5a]S[5a]){1|Br<1>,1|C<3>}	106.0850	0.000	1	106.0850	0.000	1	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>}	S[5a](N[5a]C[5a,6a])2{1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]S[5a]){2|C<3>}	106.0115	0.595	2	106.0115	0.354	2	106.3002	0.236	409	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[6a,6a]C[6,6a,6a]C[5a,6a])(C[5a,6a]C[6a,6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[6a,6a]C[6,6a,6a]C[5a,6a])(C[5a,6a]C[6a,6a]N[5a])(N[5a]S[5a]){1|N<3>,1|S<2>,3|C<3>}	106.4355	0.192	2	106.4355	0.037	2	106.3983	0.038	7	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|H<1>,4|C<3>}	106.2297	0.051	3	106.3834	0.046	5	106.3983	0.038	7	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){2|H<1>,3|C<3>}	106.6140	0.051	2	106.3834	0.046	5	106.3983	0.038	7	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[6a]C[6,6,6a]C[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[6a]C[6,6,6a]C[5a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|C<4>,1|S<2>,3|C<3>}	106.7280	0.000	1	106.7280	0.000	1	106.3177	0.132	3	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2	C[5a,6a](C[6a]C[6,6,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[6a]C[6,6,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]S[5a]){1|C<4>,4|C<3>}	106.1125	0.107	2	106.1125	0.011	2	106.3177	0.132	3	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]S[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5,6a]C[5,6a]S[5])(C[5a,6a]C[6a]S[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]S[5a]){1|S<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5,6a]C[5,6a]S[5])(C[5a,6a]C[6a]S[5a])(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	115.3380	0.000	1	115.3380	0.000	1	115.3380	0.000	1	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,6a]S[5a])(C[6a]C[6a]C)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a]){1|C<4>,2|C<3>}	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[5,6a]S[5a])(C[6a]C[6a]C)(N[5a]S[5a]){1|C<3>,1|H<1>,1|N<2>}	116.6670	0.000	1	116.6670	0.000	1	115.8440	1.221	5	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]Cl)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a]){1|Cl<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]Cl)(N[5a]S[5a]){1|Cl<1>,1|C<3>,1|S<2>}	116.2660	0.000	1	116.2660	0.000	1	115.8440	1.221	5	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]O)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a]){1|O<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]O)(N[5a]S[5a]){1|C<3>,1|N<2>,1|N<3>}	114.9040	0.000	1	114.9040	0.000	1	115.8440	1.221	5	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]O)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a]){1|O<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]O)(N[5a]S[5a]){1|C<3>,1|N<2>,1|O<1>}	115.6915	1.760	2	115.6915	3.098	2	115.8440	1.221	5	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]S[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]S[5a]){3|C<3>}	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(N[5a]S[5a]){1|H<1>,1|O<2>,3|C<3>}	116.9170	0.528	2	116.9170	0.278	2	116.9170	0.278	2	106.4768	1.785	492	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|Br<1>,1|N<2>,1|N<3>,1|O<1>}	S[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]S[5a]){1|Br<1>,1|C<3>,1|H<1>}	107.9380	0.000	1	107.9380	0.000	1	107.7548	0.031	10	107.7548	0.031	10	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,2|N<3>}	S[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(N[5a]S[5a]){1|C<3>,1|C<4>,1|H<1>}	107.8683	0.160	4	107.7998	0.043	5	107.7548	0.031	10	107.7548	0.031	10	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<3>,2|N<2>}	S[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(N[5a]S[5a]){1|C<3>,1|C<4>}	107.5260	0.000	1	107.7998	0.043	5	107.7548	0.031	10	107.7548	0.031	10	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|O<1>,2|N<3>}	S[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]S[5a]){1|C<3>,1|C<4>,2|H<1>}	107.6655	0.129	2	107.6655	0.017	2	107.7548	0.031	10	107.7548	0.031	10	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|H<1>,1|N<2>,2|N<3>}	S[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|C<3>,1|N<3>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(N[5a]S[5a]){1|C<3>,1|C<4>,1|H<1>}	107.6810	0.000	1	107.6810	0.000	1	107.7548	0.031	10	107.7548	0.031	10	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]S[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|H<1>,1|O<1>,2|N<3>}	S[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|C<3>,1|N<3>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]S[5a]){1|C<3>,1|C<4>,2|H<1>}	107.5990	0.000	1	107.5990	0.000	1	107.7548	0.031	10	107.7548	0.031	10	106.4821	1.757	515	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	2:2:	3:2:2:	C[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-2:O-2:	N[5a](C[5a]C[5a]O)(S[5a]N[5a])	S[5a](N[5a]C[5a])2	C[5a](C[5a]N[5a]N[6])(N[5a]S[5a])(OC)	N[5a](C[5a]C[5a]O)(S[5a]N[5a]){1|N<3>}	S[5a](N[5a]C[5a])2{1|N<3>,1|O<2>}	C[5a](C[5a]N[5a]N[6])(N[5a]S[5a])(OC){2|C<4>}	107.0880	0.000	1	107.0880	0.000	1	107.0880	0.000	1	106.7789	0.263	22	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	2:2:	3:2:2:	C[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]S)(S[5a]N[5a])	S[5a](N[5a]C[5a])2	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe)	N[5a](C[5a]C[5a]S)(S[5a]N[5a]){1|S<2>}	S[5a](N[5a]C[5a])2{2|S<2>}	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe)	106.6620	0.174	2	106.8080	0.079	3	106.7641	0.272	21	106.7789	0.263	22	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	2:2:	3:2:2:	C[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]S)(S[5a]N[5a])	S[5a](N[5a]C[5a])2	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe)	N[5a](C[5a]C[5a]S)(S[5a]N[5a]){1|S<3>}	S[5a](N[5a]C[5a])2{1|S<2>,1|S<3>}	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe)	107.1000	0.000	1	106.8080	0.079	3	106.7641	0.272	21	106.7789	0.263	22	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	2:2:	3:2:2:	C[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]S)(S[5a]N[5a])	S[5a](N[5a]C[5a])2	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SMo)	N[5a](C[5a]C[5a]S)(S[5a]N[5a]){1|S<2>}	S[5a](N[5a]C[5a])2{2|S<2>}	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SMo)	106.6001	0.541	11	106.6001	0.293	11	106.7641	0.272	21	106.7789	0.263	22	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	2:2:	3:2:2:	C[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]S)(S[5a]N[5a])	S[5a](N[5a]C[5a])2	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SNi)	N[5a](C[5a]C[5a]S)(S[5a]N[5a]){1|S<2>}	S[5a](N[5a]C[5a])2{2|S<2>}	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SNi)	106.8247	0.248	6	106.8247	0.062	6	106.7641	0.272	21	106.7789	0.263	22	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	2:2:	3:2:2:	C[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]S)(S[5a]N[5a])	S[5a](N[5a]C[5a])2	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SS)	N[5a](C[5a]C[5a]S)(S[5a]N[5a]){1|S<2>}	S[5a](N[5a]C[5a])2{2|S<2>}	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SS)	108.0740	0.000	1	108.0740	0.000	1	106.7641	0.272	21	106.7789	0.263	22	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	2:2:	3:2:3:	C[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-2:C-3:	N[5a](C[5a]C[5a]C)(S[5a]N[5a])	S[5a](N[5a]C[5a])2	C[5a](C[5a]N[5a]N)(N[5a]S[5a])(CNO)	N[5a](C[5a]C[5a]C)(S[5a]N[5a]){1|N<3>}	S[5a](N[5a]C[5a])2{1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]S[5a])(CNO)	107.2220	0.000	1	107.2220	0.000	1	107.2220	0.000	1	112.6204	32.041	8	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	2:2:	3:2:3:	C[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-2:N-3:	N[5a](C[5a]C[5a]N)(S[5a]N[5a])	S[5a](N[5a]C[5a])2	C[5a](C[5a]N[5a]C)(N[5a]S[5a])(NCH)	N[5a](C[5a]C[5a]N)(S[5a]N[5a]){1|C<3>}	S[5a](N[5a]C[5a])2{1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]S[5a])(NCH)	107.5780	0.000	1	107.5780	0.000	1	107.5780	0.000	1	112.6204	32.041	8	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	2:2:	3:2:3:	C[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-2:N[6]-3:	N[5a](C[5a]C[5a]N[6])(S[5a]N[5a])	S[5a](N[5a]C[5a])2	C[5a](C[5a]N[5a]O)(N[5a]S[5a])(N[6]C[6]2)	N[5a](C[5a]C[5a]N[6])(S[5a]N[5a]){1|O<2>,2|C<4>}	S[5a](N[5a]C[5a])2{1|N<3>,1|O<2>}	C[5a](C[5a]N[5a]O)(N[5a]S[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	108.4670	0.000	1	108.4670	0.000	1	108.4670	0.000	1	112.6204	32.041	8	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	2:2:	3:2:3:	C[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a]-3:N[5a]-2:S-3:	N[5a](C[5a]C[5a]S)(S[5a]N[5a])	S[5a](N[5a]C[5a])2	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe2)	N[5a](C[5a]C[5a]S)(S[5a]N[5a]){1|S<2>}	S[5a](N[5a]C[5a])2{1|S<2>,1|S<3>}	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SFe2)	106.1960	0.000	1	106.1960	0.000	1	106.1960	0.000	1	112.6204	32.041	8	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	2:2:	3:2:3:	C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:C-3:	N[5a](C[5a]C[5a]C)(S[5a]S[5a])	S[5a](N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]S[5a]O)(N[5a]S[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C)(S[5a]S[5a]){1|O<1>}	S[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|O<1>}	C[5a](C[5a]S[5a]O)(N[5a]S[5a])(CC[6a]O)	117.8750	0.500	4	117.8750	0.250	4	117.8750	0.250	4	112.6204	32.041	8	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	2:2:	3:3:2:	C[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	N[5a](C[5a]C[5a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a])2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(N[5a]S[5a])	N[5a](C[5a]C[5a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	S[5a](N[5a]C[5a])2{2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(N[5a]S[5a]){1|S<2>,2|C<3>,2|N<2>}	107.2625	0.120	2	107.2625	0.014	2	107.2625	0.014	2	107.5034	0.078	7	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	2:2:	3:3:2:	C[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a])2	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]N[6a])(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	S[5a](N[5a]C[5a])2{2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]N[6a])(N[5a]S[5a]){1|H<1>,1|N<2>,3|C<3>}	107.7245	0.465	2	107.7245	0.216	2	107.5998	0.072	5	107.5034	0.078	7	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	2:2:	3:3:2:	C[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a])2	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a]){3|C<3>}	S[5a](N[5a]C[5a])2{2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]S[5a]){1|N<2>,2|H<1>,3|C<3>}	107.6240	0.000	1	107.6240	0.000	1	107.5998	0.072	5	107.5034	0.078	7	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	2:2:	3:3:2:	C[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a])2	C[5a](C[5a]N[5a]C[5])(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a]){1|C<4>,2|C<3>}	S[5a](N[5a]C[5a])2{1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C[5])(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,2|O<2>,3|C<3>}	107.4630	0.068	2	107.4630	0.005	2	107.5998	0.072	5	107.5034	0.078	7	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	2:2:	3:4:2:	C[5a]-3:S[5a]-2:	N[5a]-2:N[5a]-2:	C[5a]-3:C[5]-4:N[5a]-2:	N[5a](C[5a]C[5a]C[5])(S[5a]N[5a])	S[5a](N[5a]C[5a])2	C[5a](C[5a]C[6a]N[5a])(C[5]C[6a]O[5]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[5])(S[5a]N[5a]){2|C<3>,2|O<2>}	S[5a](N[5a]C[5a])2{1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5]C[6a]O[5]2)(N[5a]S[5a]){6|C<3>}	107.1235	0.170	2	107.1235	0.029	2	107.1235	0.029	2	107.1235	0.029	2	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	2:2:2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-2:N[5a]-2:S-2:	N[5a](C[5a]N[5a]S)(S[5a]C[5a])	S[5a](C[5a]N[5a]S)(N[5a]C[5a])	C[5a](N[5a]C[5a])(N[5a]S[5a])(SC)	N[5a](C[5a]N[5a]S)(S[5a]C[5a]){1|S<2>}	S[5a](C[5a]N[5a]S)(N[5a]C[5a]){1|S<2>}	C[5a](N[5a]C[5a])(N[5a]S[5a])(SC){1|S<2>}	107.4960	0.000	1	107.4960	0.000	1	107.4960	0.000	1	107.4960	0.000	1	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	2:2:3:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-2:N[5a]-2:C[6]-3:	N[5a](C[5a]N[5a]C[6])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	C[5a](N[5a]C[5a])(N[5a]S[5a])(C[6]C[6]2)	N[5a](C[5a]N[5a]C[6])(S[5a]C[5a]){3|C<3>}	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	C[5a](N[5a]C[5a])(N[5a]S[5a])(C[6]C[6]2){1|N<3>,2|C<3>,2|H<1>}	108.9280	0.000	1	108.9280	0.000	1	108.5815	0.240	2	108.0170	1.024	6	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	2:2:3:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-2:N[5a]-2:C[6]-3:	N[5a](C[5a]N[5a]C[6])(S[5a]C[5a])	S[5a](C[5a]N[5a]C[6])(N[5a]C[5a])	C[5a](N[5a]C[5a])(N[5a]S[5a])(C[6]C[6]2)	N[5a](C[5a]N[5a]C[6])(S[5a]C[5a]){3|C<3>}	S[5a](C[5a]N[5a]C[6])(N[5a]C[5a]){3|C<3>}	C[5a](N[5a]C[5a])(N[5a]S[5a])(C[6]C[6]2){1|N<3>,2|C<3>,2|H<1>}	108.2350	0.000	1	108.2350	0.000	1	108.5815	0.240	2	108.0170	1.024	6	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	2:2:3:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-2:N[5a]-2:N-3:	N[5a](C[5a]N[5a]N)(S[5a]C[5a])	S[5a](C[5a]N[5a]N)(N[5a]C[5a])	C[5a](N[5a]C[5a])(N[5a]S[5a])(NC[6a]H)	N[5a](C[5a]N[5a]N)(S[5a]C[5a]){1|N<3>}	S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|N<3>}	C[5a](N[5a]C[5a])(N[5a]S[5a])(NC[6a]H){1|N<3>}	107.0560	0.028	2	107.0560	0.001	2	107.1687	0.038	3	108.0170	1.024	6	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	2:2:3:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-2:N[5a]-2:N-3:	N[5a](C[5a]N[5a]N)(S[5a]C[5a])	S[5a](C[5a]N[5a]N)(N[5a]C[5a])	C[5a](N[5a]C[5a])(N[5a]S[5a])(NHH)	N[5a](C[5a]N[5a]N)(S[5a]C[5a]){1|N<3>}	S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|N<3>}	C[5a](N[5a]C[5a])(N[5a]S[5a])(NHH){1|N<3>}	107.3940	0.000	1	107.3940	0.000	1	107.1687	0.038	3	108.0170	1.024	6	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	2:2:3:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-2:O[5a]-2:C-3:	N[5a](C[5a]O[5a]C)(S[5a]C[5a])	S[5a](C[5a]O[5a]O)(N[5a]C[5a])	C[5a](N[5a]S[5a])(O[5a]C[5a])(CCH)	N[5a](C[5a]O[5a]C)(S[5a]C[5a]){1|O<1>}	S[5a](C[5a]O[5a]O)(N[5a]C[5a]){1|C<3>}	C[5a](N[5a]S[5a])(O[5a]C[5a])(CCH){1|O<1>}	109.4330	0.000	1	109.4330	0.000	1	109.4330	0.000	1	108.0170	1.024	6	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	2:2:4:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-2:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)(S[5a]C[5a])	S[5a](C[5a]N[5a]N)(N[5a]C[5a])	C[5a](N[5a]C[5a])(N[5a]S[5a])(CCHH)	N[5a](C[5a]N[5a]C)(S[5a]C[5a]){1|N<3>}	S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<4>}	C[5a](N[5a]C[5a])(N[5a]S[5a])(CCHH){1|N<3>}	108.0340	0.345	6	108.0340	0.119	6	108.4801	1.087	8	108.4801	1.087	8	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	2:2:4:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-2:N[5a]-2:C-4:	N[5a](C[5a]N[5a]C)(S[5a]C[5a])	S[5a](C[5a]N[5a]N)(N[5a]C[5a])	C[5a](N[5a]C[5a])(N[5a]S[5a])(CH3)	N[5a](C[5a]N[5a]C)(S[5a]C[5a]){1|N<2>}	S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<4>}	C[5a](N[5a]C[5a])(N[5a]S[5a])(CH3){1|N<2>}	109.8185	1.494	2	109.8185	2.232	2	108.4801	1.087	8	108.4801	1.087	8	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:1:	C[5a]-3:S[5a]-2:	C[5a,5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]S[5a])(H)	N[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]S[5a])(H){1|N<3>,2|C<3>}	110.7400	0.000	1	110.7400	0.000	1	110.7400	0.000	1	108.9636	0.824	11	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:1:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:Cl-1:	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)(N[5a]C[5a])	C[5a](C[5a]C[5a]Cl)(N[5a]S[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a]){1|Cl<1>,1|C<3>}	S[5a](C[5a]C[5a]2)(N[5a]C[5a]){2|Cl<1>,1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]Cl)(N[5a]S[5a])(Cl){1|C<3>}	108.5290	0.177	2	108.5290	0.031	2	108.8655	0.678	6	108.9636	0.824	11	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:1:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:Cl-1:	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a])	S[5a](C[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[5a]Cl)(N[5a]S[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a]){1|Cl<1>,1|C<3>}	S[5a](C[5a]C[5a]C)(N[5a]C[5a]){2|Cl<1>}	C[5a](C[5a]C[5a]Cl)(N[5a]S[5a])(Cl){1|C<3>}	108.5120	0.460	2	108.5120	0.211	2	108.8655	0.678	6	108.9636	0.824	11	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:1:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:Cl-1:	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(N[5a]C[5a])	C[5a](C[5a]C[5a]Cl)(N[5a]S[5a])(Cl)	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a]){1|Cl<1>,1|C<3>}	S[5a](C[5a]C[5a]C[5])(N[5a]C[5a]){2|Cl<1>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]Cl)(N[5a]S[5a])(Cl){1|C<3>}	109.5555	1.310	2	109.5555	1.717	2	108.8655	0.678	6	108.9636	0.824	11	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:1:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)(N[5a]C[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]S[5a])(H)	N[5a](C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>}	S[5a](C[5a]C[5a]2)(N[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]S[5a])(H){3|C<3>}	108.8150	0.000	1	108.8150	0.000	1	108.6667	0.429	4	108.9636	0.824	11	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:1:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:H-1:	N[5a](C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]S[5a])(H)	N[5a](C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]S[5a])(H){1|H<1>,2|C<3>}	108.6173	0.793	3	108.6173	0.628	3	108.6667	0.429	4	108.9636	0.824	11	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:2:	C[5a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:O-2:	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])(OH)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a]){1|C<3>,1|N<3>}	S[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])(OH){1|C<3>,1|N<3>,1|O<1>}	109.7740	0.000	1	109.7740	0.000	1	109.7740	0.000	1	108.7584	0.439	8	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:O[5a]-2:	N[5a](C[5a]C[5a]O[5a])(S[5a]C[5a])	S[5a](C[5a]O[5a]O)(N[5a]C[5a])	C[5a](C[5a]C[5a]2)(N[5a]S[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(S[5a]C[5a]){1|O<1>,2|C<3>}	S[5a](C[5a]O[5a]O)(N[5a]C[5a]){1|C<3>}	C[5a](C[5a]C[5a]2)(N[5a]S[5a])(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|S<2>}	109.2730	0.000	1	109.2730	0.000	1	109.1100	0.179	3	108.7584	0.439	8	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:O[5a]-2:	N[5a](C[5a]C[5a]O[5a])(S[5a]C[5a])	S[5a](C[5a]O[5a]O)(N[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]S[5a])(O[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(S[5a]C[5a]){1|C<3>,1|O<1>,1|S<2>}	S[5a](C[5a]O[5a]O)(N[5a]C[5a]){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]S[5a])(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	109.0285	0.564	2	109.0285	0.318	2	109.1100	0.179	3	108.7584	0.439	8	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:S-2:	N[5a](C[5a]C[5a]S)(S[5a]C[5a])	S[5a](C[5a]C[5a]S)(N[5a]C[5a])	C[5a](C[5a]C[5a]C)(N[5a]S[5a])(SC)	N[5a](C[5a]C[5a]S)(S[5a]C[5a]){1|C<2>,1|S<2>}	S[5a](C[5a]C[5a]S)(N[5a]C[5a]){1|C<2>,1|S<2>}	C[5a](C[5a]C[5a]C)(N[5a]S[5a])(SC){1|S<2>}	108.0580	0.000	1	108.0580	0.000	1	108.0580	0.000	1	108.7584	0.439	8	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-2:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(N[5a]S[5a])	N[5a](C[5a]C[6a]N[5a])(S[5a]C[5a]){3|C<3>}	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(N[5a]S[5a]){2|H<1>,3|C<3>}	108.4585	0.221	2	108.3017	0.098	3	108.3017	0.098	3	108.7584	0.439	8	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-2:N[5a]-2:	N[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(N[5a]S[5a])	N[5a](C[5a]C[6a]N[5a])(S[5a]C[5a]){3|C<3>}	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(N[5a]S[5a]){1|C<4>,1|H<1>,3|C<3>}	107.9880	0.000	1	108.3017	0.098	3	108.3017	0.098	3	108.7584	0.439	8	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:3:	C[5a]-3:S[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:N[6]-3:	N[5a](C[5a]C[5a,6a]N[6])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])(N[6]C[6]2)	N[5a](C[5a]C[5a,6a]N[6])(S[5a]C[5a,6a]){2|C<3>,2|C<4>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])(N[6]C[6]2){2|C<3>,2|C<4>,5|H<1>}	110.6845	0.250	2	110.6845	0.062	2	110.6845	0.062	2	110.7897	1.937	4	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:3:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:C-3:	N[5a](C[5a]N[5a]C)(S[5a]C[5a])	S[5a](C[5a]N[5a]C[4])(N[5a]C[5a])	C[5a](N[5a]C[5a]C[5])(N[5a]S[5a])(CHH)	N[5a](C[5a]N[5a]C)(S[5a]C[5a]){2|C<3>}	S[5a](C[5a]N[5a]C[4])(N[5a]C[5a]){2|C<3>,2|S<2>}	C[5a](N[5a]C[5a]C[5])(N[5a]S[5a])(CHH){1|N<2>,2|C<3>}	109.2060	0.000	1	109.2060	0.000	1	109.2060	0.000	1	110.7897	1.937	4	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:3:	C[5a]-3:S[5a]-2:	N[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[5a]-2:N-3:	N[5a](C[5a]C[5a,6]N)(S[5a]N[5a,6])	S[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]S[5a])(NC[5]H)	N[5a](C[5a]C[5a,6]N)(S[5a]N[5a,6]){2|C<3>}	S[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]S[5a])(NC[5]H){1|H<1>,2|C<3>}	112.5840	0.000	1	112.5840	0.000	1	112.5840	0.000	1	110.7897	1.937	4	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:4:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:S-4:	N[5a](C[5a]C[5a]S)(S[5a]C[5a])	S[5a](C[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[5a]H)(N[5a]S[5a])(SC[6a]OO)	N[5a](C[5a]C[5a]S)(S[5a]C[5a]){1|C<3>,1|H<1>}	S[5a](C[5a]C[5a]C)(N[5a]C[5a]){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]S[5a])(SC[6a]OO){1|C<3>}	108.4020	0.000	1	108.4020	0.000	1	108.4020	0.000	1	108.4020	0.000	1	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:3:2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a]2)(N[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]2)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	110.4455	0.128	2	110.4455	0.016	2	110.2777	0.246	10	110.2777	0.246	10	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:3:2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	110.5360	0.000	1	110.5360	0.000	1	110.2777	0.246	10	110.2777	0.246	10	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:3:2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|N<3>,3|C<3>}	S[5a](C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	110.8825	0.104	2	110.8825	0.011	2	110.2777	0.246	10	110.2777	0.246	10	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:3:2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){4|C<3>}	S[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	109.7990	0.058	2	109.7990	0.003	2	110.2777	0.246	10	110.2777	0.246	10	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:3:2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|S<2>,3|C<3>}	S[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	110.5620	0.000	1	110.5620	0.000	1	110.2777	0.246	10	110.2777	0.246	10	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:3:2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a]H)(N[5a]C[5a])	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	S[5a](C[5a]C[5a]H)(N[5a]C[5a]){2|C<3>}	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]S[5a]){1|N<2>,1|O<2>,2|C<3>,3|H<1>}	109.9850	0.000	1	109.9850	0.000	1	110.2777	0.246	10	110.2777	0.246	10	108.6740	6.084	88	106.7472	3.488	677
519	181	727	5:SP2_SP2_SP2	N[5a]	S[5a]	C[5a]	3:2:	3:2:	3:3:2:	C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a]S)(N[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	S[5a](C[5a]C[5a]S)(N[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a]){1|S<2>,2|C<3>,2|H<1>}	109.4400	0.000	1	109.4400	0.000	1	110.2777	0.246	10	110.2777	0.246	10	108.6740	6.084	88	106.7472	3.488	677