490	643	897	0:SP3_SP2_SP3	C	C[6a]	O[4]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:O[4]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	Ga[4]-4:Ga[4]-4:C-4:	C(C[6a]C[6a]2)(O[4]Ga[4]2)(H)2	C[6a](C[6a]C[6a]H)2(CO[4]HH)	O[4](Ga[4]C[6a]2O[4])2(CC[6a]HH)	C(C[6a]C[6a]2)(O[4]Ga[4]2)(H)2	C[6a](C[6a]C[6a]H)2(CO[4]HH){1|C<3>,2|H<1>}	O[4](Ga[4]C[6a]2O[4])2(CC[6a]HH){1|C<4>,8|C<3>}	110.6560	0.000	1	110.6560	0.000	1	110.6560	0.000	1	110.6560	0.000	1	110.0225	0.803	2	110.0225	0.803	2
490	643	897	0:SP3_SP2_SP3	C	C[6a]	O[4]	3:3:4:1:	3:2:4:	4:4:4:	C[6a]-3:O[4]-3:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	Ga[4]-4:Ga[4]-4:C-4:	C(C[6a]C[6a]N[6a])(O[4]Ga[4]2)(CH3)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CO[4]CH)	O[4](Ga[4]O[4]CC)2(CC[6a]CH)	C(C[6a]C[6a]N[6a])(O[4]Ga[4]2)(CH3)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CO[4]CH){1|C<3>,2|H<1>}	O[4](Ga[4]O[4]CC)2(CC[6a]CH){1|C<4>}	109.3890	0.000	1	109.3890	0.000	1	109.3890	0.000	1	109.3890	0.000	1	110.0225	0.803	2	110.0225	0.803	2
490	643	899	0:SP3_SP-NON_SP2	C	C[6a]	C	3:1:1:1:	3:3:4:	4:	C[6a]-3:C-1:C-1:C-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(C)3	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)	C(C[6a]C[6a]2)(C)3	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)	107.8117	3.509	3	107.8117	12.314	3	107.8117	12.314	3	109.3328	11.440	5	109.9660	8.078	8	109.9660	8.078	8
490	643	899	0:SP3_SP-NON_SP2	C	C[6a]	C	3:1:1:1:	3:3:4:	4:	C[6a]-3:C-1:C-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(C)2(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)	C(C[6a]C[6a]2)(C)2(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	C(CC[6a]CH)	111.6145	1.944	2	111.6145	3.779	2	111.6145	3.779	2	109.3328	11.440	5	109.9660	8.078	8	109.9660	8.078	8
490	643	899	0:SP3_SP-NON_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:	C[6a]-3:C-3:C-3:C-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CHH)2(C)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(CC[6a]CC)	C(C[6a]C[6a]2)(CHH)2(C)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,2|C<4>}	C(CC[6a]CC)	109.1840	0.000	1	109.1840	0.000	1	109.1840	0.000	1	109.1840	0.000	1	109.9660	8.078	8	109.9660	8.078	8
490	643	899	0:SP3_SP-NON_SP2	C	C[6a]	C	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:C-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CH3)(C)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(CC[6a]CH)	C(C[6a]C[6a]2)(CH3)(C)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]CH)	111.9400	0.614	2	111.9400	0.377	2	111.9400	0.377	2	111.9400	0.377	2	109.9660	8.078	8	109.9660	8.078	8
490	643	902	0:SP3_SP2_SP2	C	C[6a]	C[3]	3:3:1:1:	3:3:4:	6:3:4:	C[3]-3:C[6a]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	Nb[3,6]-6:N[3]-3:C-4:	C(C[3]Nb[3,6]N[3])(C[6a]C[6a]2)(H)2	C[6a](C[6a]C[6a]H)2(CC[3]HH)	C[3](Nb[3,6]N[3]N[6]2CN)(N[3]Nb[3,6]C)(CC[6a]HH)	C(C[3]Nb[3,6]N[3])(C[6a]C[6a]2)(H)2	C[6a](C[6a]C[6a]H)2(CC[3]HH){1|C<3>,2|H<1>}	C[3](Nb[3,6]N[3]N[6]2CN)(N[3]Nb[3,6]C)(CC[6a]HH){4|C<3>}	112.1330	0.915	2	112.1330	0.837	2	112.1330	0.837	2	112.1330	0.837	2	112.1330	0.837	2	112.1330	0.837	2
490	643	908	0:SP3_SP2_SP2	C	C[6a]	Se	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:Se-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(SeC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH)	Se(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(SeC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH){1|C<3>,2|H<1>}	Se(C[6a]C[6a]2)(CC[6a]HH)(O)	109.1310	0.000	1	109.1310	0.000	1	109.1310	0.000	1	109.1310	0.000	1	111.3090	9.058	4	111.3090	9.058	4
490	643	908	0:SP3_SP2_SP2	C	C[6a]	Se	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:Se-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:Br-1:	C(C[6a]C[6a]2)(SeBrC)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH)	Se(CC[6a]HH)2(Br)	C(C[6a]C[6a]2)(SeBrC)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH){1|C<3>,2|H<1>}	Se(CC[6a]HH)2(Br)	111.4940	0.000	1	111.4940	0.000	1	111.4940	0.000	1	111.4940	0.000	1	111.3090	9.058	4	111.3090	9.058	4
490	643	908	0:SP3_SP2_SP2	C	C[6a]	Se	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:Se-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(SeCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH)	Se(CC[6a]HH)2(CH3)	C(C[6a]C[6a]2)(SeCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH){1|C<3>,2|H<1>}	Se(CC[6a]HH)2(CH3)	112.3055	4.518	2	112.3055	20.410	2	112.3055	20.410	2	112.3055	20.410	2	111.3090	9.058	4	111.3090	9.058	4
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	2:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C[5]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[5])(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(CHHS)	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5])(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(CHHS){2|C<3>}	S(C[5]N[5]S[5])(CC[6a]HH)	110.0850	0.000	1	110.0850	0.000	1	110.0850	0.000	1	111.3598	5.433	11	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	2:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(CHHS)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(CHHS){2|C<3>}	S(C[5a]N[5a]2)(CC[6a]HH)	110.3753	2.052	6	110.3753	4.213	6	110.3670	3.511	7	111.3598	5.433	11	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	2:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(CHHS)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(CHHS){2|C<3>}	S(C[5a]N[5a]S[5a])(CC[6a]HH)	110.3170	0.000	1	110.3170	0.000	1	110.3670	3.511	7	111.3598	5.433	11	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	2:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CHHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6a]HH)	115.2800	0.000	1	115.2800	0.000	1	114.1013	1.097	3	111.3598	5.433	11	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	2:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(CHHS)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(CHHS){2|C<3>}	S(C[6a]N[6a]2)(CC[6a]HH)	113.5120	0.332	2	113.5120	0.110	2	114.1013	1.097	3	111.3598	5.433	11	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	2:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CHHS){1|H<1>,2|C<3>}	S(CC[6a]HH)(CNS)	112.3765	0.050	2	112.3765	0.003	2	112.3765	0.003	2	112.3765	0.003	2	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:2:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[5]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[5])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5]S[5])(CC[6a]HH)	113.7900	0.000	1	112.4950	24.351	3	112.4950	24.351	3	111.5490	8.711	34	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:2:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[5]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[5])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|C<3>,2|H<1>}	S(C[5]C[5]S[5])(CC[6a]HH)	111.8475	6.796	2	112.4950	24.351	3	112.4950	24.351	3	111.5490	8.711	34	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:2:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CHHS)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CHHS){1|C<3>,1|H<1>,1|O<2>}	S(C[5a]N[5a]2)(CC[6a]HH)	109.1425	0.845	2	109.1425	0.714	2	109.1425	0.714	2	111.5490	8.711	34	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:2:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	113.6980	1.997	2	113.8432	8.649	6	111.6171	7.987	29	111.5490	8.711	34	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:2:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|C<3>,1|C<4>,1|N<3>}	S(C[6a]C[6a]2)(CC[6a]HH)	112.0010	4.794	2	113.8432	8.649	6	111.6171	7.987	29	111.5490	8.711	34	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:2:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	115.8305	1.242	2	113.8432	8.649	6	111.6171	7.987	29	111.5490	8.711	34	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:2:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	111.6542	2.545	5	111.6542	6.478	5	111.6171	7.987	29	111.5490	8.711	34	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:2:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]N[6a]2)(CC[6a]HH)	114.4070	1.182	4	111.9427	11.005	7	111.6171	7.987	29	111.5490	8.711	34	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:2:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|C<3>,2|H<1>}	S(C[6a]N[6a]2)(CC[6a]HH)	108.6570	1.607	3	111.9427	11.005	7	111.6171	7.987	29	111.5490	8.711	34	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:2:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(CHHS){1|C<3>,1|C<4>}	S(C[6a]C[6a]2)(CC[6a]HH)	109.9278	2.567	6	109.9278	6.588	6	111.6171	7.987	29	111.5490	8.711	34	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:2:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(CHHS)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(CHHS){1|C<3>,1|C<4>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	110.6990	1.076	2	110.6990	1.158	2	111.6171	7.987	29	111.5490	8.711	34	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:2:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CHHS)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CHHS){1|C<3>,1|H<1>}	S(C[6a]N[6a]2)(CC[6a]HH)	110.3337	0.251	3	110.3337	0.063	3	111.6171	7.987	29	111.5490	8.711	34	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:2:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:C-3:	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(CC[6a]HH)(CCN)	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCN)	113.9210	0.000	1	113.9210	0.000	1	114.0240	0.021	2	114.0240	0.021	2	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:2:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:C-3:	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CNS)	114.1270	0.000	1	114.1270	0.000	1	114.0240	0.021	2	114.0240	0.021	2	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:	C(C[6a]C[6,6a]C[6a])(SC[5])(H)2	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(CHHS)	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6,6a]C[6a])(SC[5])(H)2	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(CHHS){1|Pd<4>,1|H<1>,3|C<3>}	S(C[5]N[5]S[5])(CC[6a]HH)	114.3100	0.000	1	114.3100	0.000	1	114.3100	0.000	1	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a,6a]2)(SC[6a])(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a,6a]2)(SC[6a])(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CHHS){2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(CC[6a]HH)	108.4710	1.383	2	108.4710	1.913	2	108.4710	1.913	2	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(SC[5])(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS)	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6a,6a]C[6a])(SC[5])(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	S(C[5]N[5]S[5])(CC[6a]HH)	115.0817	1.815	3	115.0817	3.294	3	115.0817	3.294	3	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(SC[5a])(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a,6a]C[6a])(SC[5a])(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS){2|H<1>,3|C<3>}	S(C[5a]N[5a]S[5a])(CC[6a]HH)	107.7320	1.779	2	107.7320	3.165	2	107.7320	3.165	2	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(SC[6a])(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CHHS)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a,6a]C[6a])(SC[6a])(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CHHS){1|H<1>,3|C<3>}	S(C[6a]N[6a]2)(CC[6a]HH)	114.1340	0.000	1	114.1340	0.000	1	114.1340	0.000	1	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-3:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]C[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]C[5])(CC[6a]HH)	105.1080	0.000	1	105.1080	0.000	1	105.1080	0.000	1	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CHHS)	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5]S[5])(CC[6a]HH)	112.7560	0.000	1	112.7560	0.000	1	111.2171	8.565	41	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(C[5]C[5]S[5])(CC[6a]HH)	114.2269	1.787	7	114.2269	3.192	7	111.2171	8.565	41	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]C)2(CHHS)	S(C[5]N[5]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]C)2(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(C[5]N[5]2)(CC[6a]HH)	113.7840	0.574	2	110.9657	7.926	8	111.2171	8.565	41	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]C)2(CHHS)	S(C[5]N[5]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]C)2(CHHS){1|C<3>,2|C<4>}	S(C[5]N[5]2)(CC[6a]HH)	110.0263	2.607	6	110.9657	7.926	8	111.2171	8.565	41	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]C)2(CHHS)	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]C)2(CHHS){1|C<3>,2|C<4>}	S(C[5]N[5]S[5])(CC[6a]HH)	108.9767	1.593	6	108.9767	2.538	6	111.2171	8.565	41	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHS)	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHS){1|C<3>,1|H<1>}	S(C[5]C[5]S[5])(CC[6a]HH)	111.0950	3.714	5	111.0950	13.794	5	111.2171	8.565	41	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|H<1>,1|N<2>}	S(C[5]C[5]S[5])(CC[6a]HH)	111.1610	0.000	1	110.4656	9.985	10	111.2171	8.565	41	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|H<1>,1|N<3>}	S(C[5]C[5]S[5])(CC[6a]HH)	105.9370	0.000	1	110.4656	9.985	10	111.2171	8.565	41	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[5]C[5]S[5])(CC[6a]HH)	111.1512	2.139	6	110.4656	9.985	10	111.2171	8.565	41	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|H<1>,2|C<3>}	S(C[5]C[5]S[5])(CC[6a]HH)	110.3255	6.567	2	110.4656	9.985	10	111.2171	8.565	41	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(C[5]N[5]S[5])(CC[6a]HH)	113.8270	0.000	1	111.4600	2.621	4	111.2171	8.565	41	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[5]N[5]S[5])(CC[6a]HH)	110.6710	0.443	3	111.4600	2.621	4	111.2171	8.565	41	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(CHHS)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(CHHS){1|H<1>,2|C<3>}	S(C[5a]N[5a]S[5a])(CC[6a]HH)	107.7080	0.000	1	107.7080	0.000	1	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CHHS)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(C[5a]N[5a]2)(CC[6a]HH)	108.7180	0.000	1	108.7180	0.000	1	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(C[5a]C[5a,6a]C[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(CC[6a]HH)	113.8540	0.000	1	113.8540	0.000	1	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(C[5a]N[5a]2)(CC[6a]HH)	112.8328	2.645	6	112.8328	6.998	6	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(C[5a]N[5a]S[5a])(CC[6a]HH)	108.7160	0.000	1	108.7160	0.000	1	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]C)2(CHHS)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]C)2(CHHS){1|C<3>,2|C<4>}	S(C[5a]N[5a]2)(CC[6a]HH)	108.6053	2.056	3	108.6053	4.228	3	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]C)2(CHHS)	S(C[5a]N[5a]O[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]C)2(CHHS){1|C<3>,2|C<4>}	S(C[5a]N[5a]O[5a])(CC[6a]HH)	109.6160	2.173	3	109.6160	4.724	3	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]C)2(CHHS)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]C)2(CHHS){1|C<3>,1|F<1>,1|H<1>}	S(C[5a]N[5a]S[5a])(CC[6a]HH)	110.0690	0.000	1	110.0690	0.000	1	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CHHS)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CHHS){2|H<1>,3|C<3>}	S(C[5a]N[5a]S[5a])(CC[6a]HH)	113.5240	0.000	1	113.5240	0.000	1	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(CHHS)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(CHHS){1|C<3>,2|H<1>}	S(C[5a]N[5a]S[5a])(CC[6a]HH)	110.2330	0.000	1	110.2330	0.000	1	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]F)2(CHHS)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]F)2(CHHS){1|C<3>,2|H<1>}	S(C[5a]N[5a]2)(CC[6a]HH)	113.7910	0.000	1	113.7910	0.000	1	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS){1|C<3>,2|H<1>}	S(C[5a]N[5a]S[5a])(CC[6a]HH)	110.0975	3.897	2	110.0975	15.186	2	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHS)	S(C[5a]N[5a]O[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHS){1|C<3>,1|H<1>}	S(C[5a]N[5a]O[5a])(CC[6a]HH)	113.9385	0.221	2	113.9385	0.049	2	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHS)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHS){1|C<3>,1|H<1>}	S(C[5a]N[5a]S[5a])(CC[6a]HH)	112.4120	0.000	1	112.4120	0.000	1	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5a]C[5a,6a]N[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]N[5a])(CC[6a]HH)	108.1390	0.000	1	108.1390	0.000	1	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[5a]C[5a]N[5a])(CC[6a]HH)	112.7120	3.995	4	112.7120	15.960	4	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5a]C[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[5a]C[5a]S[5a])(CC[6a]HH)	103.6120	0.000	1	103.6120	0.000	1	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5a]N[5a,5a]N[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[5a]N[5a,5a]N[5a])(CC[6a]HH)	112.9120	0.000	1	112.9120	0.000	1	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<2>,1|C<3>,1|H<1>}	S(C[5a]N[5a]2)(CC[6a]HH)	106.2090	0.000	1	111.0112	16.293	22	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|C<4>}	S(C[5a]N[5a]2)(CC[6a]HH)	108.7747	3.410	3	111.0112	16.293	22	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[5a]N[5a]2)(CC[6a]HH)	112.0195	3.807	17	111.0112	16.293	22	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(CC[6a]HH)	105.3820	0.000	1	111.0112	16.293	22	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5a]N[5a]O[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[5a]N[5a]O[5a])(CC[6a]HH)	112.1720	2.948	7	112.1720	8.693	7	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]N[5a]S[5a])(CC[6a]HH)	114.9338	0.642	6	113.1096	11.334	17	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[5a]N[5a]S[5a])(CC[6a]HH)	109.5245	2.893	6	113.1096	11.334	17	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|Cl<1>,1|C<3>,1|H<1>}	S(C[5a]N[5a]S[5a])(CC[6a]HH)	114.8230	0.000	1	113.1096	11.334	17	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|H<1>,2|C<3>}	S(C[5a]N[5a]S[5a])(CC[6a]HH)	115.3225	2.438	4	113.1096	11.334	17	111.5972	12.160	78	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6]C[6]N[6])(CC[6a]HH)	111.0725	8.031	2	112.4210	32.473	4	110.8330	15.444	25	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(C[6]C[6]N[6])(CC[6a]HH)	113.7695	5.065	2	112.4210	32.473	4	110.8330	15.444	25	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]C)2(CHHS)	S(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]C)2(CHHS){1|C<3>,2|C<4>}	S(C[6]C[6]N[6])(CC[6a]HH)	107.6806	1.158	5	108.0224	1.363	7	110.8330	15.444	25	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]C)2(CHHS)	S(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]C)2(CHHS){1|C<3>,2|H<1>}	S(C[6]C[6]N[6])(CC[6a]HH)	108.8770	0.878	2	108.0224	1.363	7	110.8330	15.444	25	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHS)	S(C[6]N[6]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHS){1|C<3>,1|H<1>}	S(C[6]N[6]2)(CC[6a]HH)	111.8610	0.000	1	111.8610	0.000	1	110.8330	15.444	25	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6]C[6]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[6]C[6]2)(CC[6a]HH)	112.2597	4.190	6	112.2597	17.558	6	110.8330	15.444	25	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[6]C[6]N[6])(CC[6a]HH)	112.7107	3.651	3	112.7107	13.329	3	110.8330	15.444	25	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6]N[6]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[6]N[6]2)(CC[6a]HH)	108.9770	4.335	3	108.9770	18.788	3	110.8330	15.444	25	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6]N[6]S[6])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[6]N[6]S[6])(CC[6a]HH)	114.5030	0.000	1	114.5030	0.000	1	110.8330	15.444	25	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CHHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6a]HH)	109.7450	0.000	1	109.7450	0.000	1	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(C[6a]C[6a,6a]C[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(CC[6a]HH)	107.4055	0.503	2	107.4055	0.253	2	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	112.6720	1.212	2	111.9056	10.413	8	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	111.6502	3.738	6	111.9056	10.413	8	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	112.2685	1.854	4	111.1169	2.420	12	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	110.5411	1.092	8	111.1169	2.420	12	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(C[6a]N[6a]2)(CC[6a]HH)	109.6705	2.833	2	109.6705	8.028	2	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)2(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)2(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	109.0150	1.199	4	108.9736	1.352	7	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)2(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)2(CHHS){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(CC[6a]HH)	108.9183	1.375	3	108.9736	1.352	7	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]F)2(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]F)2(CHHS){1|C<3>,2|F<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	115.6350	0.000	1	115.6350	0.000	1	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHS){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]HH)	110.7980	0.000	1	110.7980	0.000	1	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]HH)	113.6560	0.563	2	113.6560	0.317	2	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CHHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	108.0590	1.783	3	108.0590	3.181	3	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6a]C[5a,6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[6a]C[5a,6a]N[6a])(CC[6a]HH)	113.4490	3.984	3	113.4490	15.874	3	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)	107.5730	0.000	1	107.5730	0.000	1	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6a]C[6a,6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]2)(CC[6a]HH)	104.8013	2.609	3	104.8013	6.809	3	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6a]C[6a,6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]N[6a])(CC[6a]HH)	109.0030	0.000	1	109.0030	0.000	1	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	112.1970	4.167	5	109.0753	6.049	42	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(CC[6a]HH)	107.6822	0.583	8	109.0753	6.049	42	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	108.9572	2.020	28	109.0753	6.049	42	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6a]HH)	107.9190	0.000	1	109.0753	6.049	42	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|C<4>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	109.5779	3.815	9	110.1616	11.518	16	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	110.9120	2.867	7	110.1616	11.518	16	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]N[6a]2)(CC[6a]HH)	115.3455	0.233	2	113.4082	9.225	19	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[6a]N[6a]2)(CC[6a]HH)	112.8416	3.433	13	113.4082	9.225	19	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|H<1>,2|C<3>}	S(C[6a]N[6a]2)(CC[6a]HH)	116.1300	0.000	1	113.4082	9.225	19	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|N<2>,2|H<1>}	S(C[6a]N[6a]2)(CC[6a]HH)	113.6647	1.620	3	113.4082	9.225	19	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	109.1800	0.000	1	109.1800	0.000	1	110.3384	10.140	125	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CHHS)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CHHS){1|C<3>,1|C<4>,1|O<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	113.9985	0.732	2	113.9985	0.536	2	113.9985	0.536	2	110.9139	11.285	281	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(CHHS){1|O<1>,1|O<2>,3|C<3>}	S(CC[6a]HH)(CNS)	116.4360	0.000	1	116.4360	0.000	1	112.8943	12.087	23	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CN[6]S)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(CHHS){1|O<1>,1|O<2>,3|C<3>}	S(CC[6a]HH)(CN[6]S)	117.8230	0.000	1	117.8230	0.000	1	112.8943	12.087	23	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CNN)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS){2|H<1>,3|C<3>}	S(CC[6a]HH)(CNN)	109.3395	2.155	4	109.3395	4.643	4	112.8943	12.087	23	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	S(CC[6a]HH)(CNS)	113.4360	0.000	1	112.9559	18.718	7	112.8943	12.087	23	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	S(CC[6a]HH)(CNS)	115.3717	2.865	4	112.9559	18.718	7	112.8943	12.087	23	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS){2|H<1>,3|C<3>}	S(CC[6a]HH)(CNS)	107.8840	3.557	2	112.9559	18.718	7	112.8943	12.087	23	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CN[5]S)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	S(CC[6a]HH)(CN[5]S)	111.0850	0.000	1	111.0110	0.011	2	112.8943	12.087	23	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CN[5]S)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	S(CC[6a]HH)(CN[5]S)	110.9370	0.000	1	111.0110	0.011	2	112.8943	12.087	23	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CN[6]S)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	S(CC[6a]HH)(CN[6]S)	112.3080	0.000	1	114.0299	4.979	8	112.8943	12.087	23	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CN[6]S)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	S(CC[6a]HH)(CN[6]S)	114.2759	2.290	7	114.0299	4.979	8	112.8943	12.087	23	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CNN)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHS){1|H<1>,2|C<3>}	S(CC[6a]HH)(CNN)	111.6630	0.000	1	111.6630	0.000	1	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHS){1|H<1>,2|C<3>}	S(CC[6a]HH)(CNS)	109.9230	0.000	1	109.9230	0.000	1	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCO)	112.3353	1.241	4	112.3353	1.540	4	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CCS)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCS)	111.5730	0.064	2	111.5730	0.004	2	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CNN)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)(CNN)	107.1690	1.841	3	107.1690	3.390	3	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CNS)	112.6185	2.658	2	112.6185	7.065	2	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CC[5a]O)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CC[5a]O)	114.6780	0.000	1	114.6780	0.000	1	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHS)	S(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCC)	112.1927	0.882	3	112.1927	0.778	3	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCC)	111.0420	3.885	12	111.0420	15.095	12	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CCH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCH)	110.8510	0.000	1	110.8510	0.000	1	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CCN)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCN)	114.2225	0.518	2	114.2225	0.269	2	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCO)	111.2385	2.692	4	111.2385	7.246	4	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CCS)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCS)	109.9660	3.113	4	109.9660	9.689	4	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CCW)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCW)	110.6705	4.175	2	110.6705	17.435	2	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CC[5]S)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CC[5]S)	113.6500	1.319	2	113.6500	1.741	2	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CC[6]O)	116.2520	1.071	2	116.2520	1.146	2	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CC[6]S)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CC[6]S)	105.1283	0.538	3	105.1283	0.290	3	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CC[6a]C)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|Cl<1>,1|C<3>,1|H<1>}	S(CC[6a]HH)(CC[6a]C)	114.7630	0.000	1	114.7630	0.000	1	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CNN)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CNN)	110.4521	4.791	11	110.4521	22.955	11	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CNO)	113.4290	0.000	1	113.4290	0.000	1	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)(CNS)	106.1040	0.000	1	109.7351	15.295	97	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CNS)	109.8184	3.909	95	109.7351	15.295	97	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|N<2>,2|H<1>}	S(CC[6a]HH)(CNS)	105.4470	0.000	1	109.7351	15.295	97	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CN[5]S)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CN[5]S)	106.4695	1.331	2	106.4695	1.773	2	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CN[5a]S)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CN[5a]S)	106.9340	0.000	1	106.9340	0.000	1	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CN[6]S)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CN[6]S)	106.2510	0.000	1	106.2510	0.000	1	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CNiS)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CNiS)	108.5560	0.000	1	108.5560	0.000	1	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CSS)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CSS)	106.3147	1.404	3	106.3147	1.972	3	110.0977	14.644	167	110.4362	15.105	190	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:2:1:	3:3:4:	3:4:	C[6a]-3:S-2:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])2(H)	C[6a](C[6a]C[6a]H)2(CHSS)	S(C[6a]C[6a]2)(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6a])2(H)	C[6a](C[6a]C[6a]H)2(CHSS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HS)	111.3173	4.555	4	111.3173	20.745	4	111.3173	20.745	4	111.3173	20.745	4	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:2:2:	3:2:4:	3:4:	C[6a]-3:S-2:S-2:S-2:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[6a])3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CS3)	S(C[6a]C[6a]2)(CC[6a]SS)	C(C[6a]C[6a]N[6a])(SC[6a])3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CS3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]SS)	111.0187	4.004	3	111.0187	16.031	3	111.0187	16.031	3	111.0187	16.031	3	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:3:1:	3:3:4:	3:4:	C[6a]-3:S-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	109.7800	0.000	1	109.7800	0.000	1	109.7800	0.000	1	108.1705	5.181	2	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:3:1:	3:3:4:	3:4:	C[6a]-3:S-2:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(NCH)(H)	C[6a](C[6a]C[6a]H)2(CHNS)	S(C[6a]C[6a]2)(CC[6a]HN)	C(C[6a]C[6a]2)(SC[6a])(NCH)(H)	C[6a](C[6a]C[6a]H)2(CHNS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HN)	106.5610	0.000	1	106.5610	0.000	1	106.5610	0.000	1	108.1705	5.181	2	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:4:1:	3:3:4:	3:4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	111.9488	0.245	4	111.9488	0.060	4	109.4012	8.651	37	109.4012	8.651	37	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:4:1:	3:3:4:	3:4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]CH)	112.5740	0.000	1	109.2567	8.104	12	109.4012	8.651	37	109.4012	8.651	37	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:4:1:	3:3:4:	3:4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	108.9551	2.777	11	109.2567	8.104	12	109.4012	8.651	37	109.4012	8.651	37	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:4:1:	3:3:4:	3:4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHN)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCHN)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	113.3960	1.968	4	113.3960	3.873	4	109.4012	8.651	37	109.4012	8.651	37	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:4:1:	3:3:4:	3:4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHO)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CCHO)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	107.6428	0.791	10	107.6428	0.625	10	109.4012	8.651	37	109.4012	8.651	37	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:4:1:	3:3:4:	3:4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CClCH)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CClCH)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	111.4730	0.000	1	111.4730	0.000	1	109.4012	8.651	37	109.4012	8.651	37	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:4:1:	3:3:4:	3:4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CH3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHS)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CH3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	115.2730	0.000	1	115.2730	0.000	1	109.4012	8.651	37	109.4012	8.651	37	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:4:1:	3:3:4:	3:4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	105.9220	0.000	1	105.9220	0.000	1	109.4012	8.651	37	109.4012	8.651	37	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:4:1:	3:3:4:	3:4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	106.8350	0.304	3	106.8350	0.093	3	109.4012	8.651	37	109.4012	8.651	37	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:4:1:	3:3:4:	3:4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CHHO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHS)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6a])(CHHO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	105.7830	0.000	1	105.7830	0.000	1	109.4012	8.651	37	109.4012	8.651	37	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:4:2:	3:3:4:	3:4:	C[6a]-3:S-2:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CH3)(CN)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCS)	S(C[6a]C[6a]2)(CC[6a]CC)	C(C[6a]C[6a]2)(SC[6a])(CH3)(CN)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6a]CC)	104.0880	0.000	1	104.0880	0.000	1	104.0880	0.000	1	104.0880	0.000	1	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:4:3:	3:3:4:	3:4:	C[6a]-3:S-2:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CHHN)(COO)	C[6a](C[6a]C[6a]H)2(CCCS)	S(C[6a]C[6a]2)(CC[6a]CC)	C(C[6a]C[6a]2)(SC[6a])(CHHN)(COO)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CC)	109.2450	0.000	1	109.2450	0.000	1	109.2450	0.000	1	109.0715	0.060	2	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:2:4:3:	3:3:4:	3:4:	C[6a]-3:S-2:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])(CF3)(NCH)	C[6a](C[6a]C[6a]H)2(CCNS)	S(C[6a]C[6a]2)(CC[6a]CN)	C(C[6a]C[6a]2)(SC[6a])(CF3)(NCH)	C[6a](C[6a]C[6a]H)2(CCNS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CN)	108.8980	0.000	1	108.8980	0.000	1	108.8980	0.000	1	109.0715	0.060	2	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:3:2:1:	3:3:4:	3:4:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCHS)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCHS){2|C<3>}	S(C[6a]C[6a]2)(CC[6a]CH)	111.5210	0.000	1	111.5210	0.000	1	106.6962	7.372	5	106.6962	7.372	5	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:3:2:1:	3:3:4:	3:4:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(C[6a]C[6a,6a]N[6a])(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]N[6a])(CC[6a]CH)	105.4900	0.360	4	105.4900	0.130	4	106.6962	7.372	5	106.6962	7.372	5	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:3:2:1:	3:3:4:	4:3:	C[5a]-3:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(SC)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]HS)	S(CC[5a]C[6a]H)(CNO)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(SC)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]HS){1|C<3>,2|H<1>}	S(CC[5a]C[6a]H)(CNO)	106.5930	0.000	1	106.5930	0.000	1	106.5930	0.000	1	108.8920	7.562	4	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:3:2:1:	3:3:4:	4:3:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(CCH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(CNO)	C(C[6a]C[6a]2)(CCH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CNO)	108.0680	0.000	1	108.0680	0.000	1	109.6583	7.819	3	108.8920	7.562	4	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:3:2:1:	3:3:4:	4:3:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(CCN)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(COS)	C(C[6a]C[6a]2)(CCN)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,1|H<1>,1|O<2>}	S(CC[6a]CH)(COS)	112.8870	0.000	1	112.8870	0.000	1	109.6583	7.819	3	108.8920	7.562	4	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:3:2:1:	3:3:4:	4:3:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(COO)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(CNO)	C(C[6a]C[6a]2)(COO)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CNO)	108.0200	0.000	1	108.0200	0.000	1	109.6583	7.819	3	108.8920	7.562	4	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:3:2:3:	3:3:4:	4:3:	C[6a]-3:N[5]-3:S-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:	C(C[6a]C[6a]2)(N[5]C[5]2)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CN[5]CS)	S(CC[6a]N[5]C)(C[6a]C[6a]2)	C(C[6a]C[6a]2)(N[5]C[5]2)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CN[5]CS){1|C<3>,2|H<1>}	S(CC[6a]N[5]C)(C[6a]C[6a]2)	107.6300	0.000	1	107.6300	0.000	1	107.6300	0.000	1	107.6300	0.000	1	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:3:2:4:	3:3:4:	3:4:	C[6a]-3:C-3:S-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CN[5]O)(SC[6a])(CCHH)	C[6a](C[6a]C[6a]H)2(CCCS)	S(C[6a]C[6a]2)(CC[6a]CC)	C(C[6a]C[6a]2)(CN[5]O)(SC[6a])(CCHH)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CC)	107.6640	0.000	1	107.6640	0.000	1	107.6640	0.000	1	107.6640	0.000	1	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)3(SC[6a])	C[6a](C[6a]C[6a]H)2(CC[6a]2S)	S(C[6a]C[6a]2)(CC[6a]3)	C(C[6a]C[6a]2)3(SC[6a])	C[6a](C[6a]C[6a]H)2(CC[6a]2S){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]3)	107.5307	3.942	9	107.5307	15.541	9	107.5307	15.541	9	107.5307	15.541	9	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:4:2:1:	3:3:4:	3:4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[4]HH)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(CC[4]HH)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	104.5280	2.131	2	104.5280	4.542	2	108.1697	21.069	4	108.1697	21.069	4	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:4:2:1:	3:3:4:	3:4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[5a]HO)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5a]HO)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	113.4870	0.000	1	113.4870	0.000	1	108.1697	21.069	4	108.1697	21.069	4	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:4:2:1:	3:3:4:	3:4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6]HH)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6]HH)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	110.1360	0.000	1	110.1360	0.000	1	108.1697	21.069	4	108.1697	21.069	4	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:4:2:1:	3:3:4:	4:3:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(COO)	104.2820	0.000	1	104.2820	0.000	1	107.4660	5.367	8	109.1325	12.004	11	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:4:2:1:	3:3:4:	4:3:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(CCHN)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHN)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CCO)	109.3770	1.826	2	109.3770	3.333	2	107.4660	5.367	8	109.1325	12.004	11	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:4:2:1:	3:3:4:	4:3:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(CH3)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(CCS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CCS)	106.7810	0.000	1	106.7810	0.000	1	107.4660	5.367	8	109.1325	12.004	11	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:4:2:1:	3:3:4:	4:3:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(CH3)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(CPS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CPS)	109.4435	0.876	2	109.4435	0.768	2	107.4660	5.367	8	109.1325	12.004	11	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:4:2:1:	3:3:4:	4:3:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(CH3)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(CSS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CSS)	105.2910	0.000	1	105.2910	0.000	1	107.4660	5.367	8	109.1325	12.004	11	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:4:2:1:	3:3:4:	4:3:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(CHHS)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(CNS)	C(C[6a]C[6a]2)(CHHS)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CNS)	105.7330	0.000	1	105.7330	0.000	1	107.4660	5.367	8	109.1325	12.004	11	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:4:2:1:	3:3:4:	4:3:	C[6a]-3:C[4]-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:	C(C[6a]C[6a]2)(C[4]C[4]2H)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CC[4]HS)	S(CC[6a]C[4]H)(C[6a]C[6a]2)	C(C[6a]C[6a]2)(C[4]C[4]2H)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CC[4]HS){1|C<3>,2|H<1>}	S(CC[6a]C[4]H)(C[6a]C[6a]2)	113.9310	0.496	2	113.9310	0.246	2	113.9310	0.246	2	109.1325	12.004	11	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:4:2:1:	3:3:4:	4:3:	C[6a]-3:C[6]-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CC[6]HS)	S(CC[6a]C[6]H)(C[6a]C[6a]2)	C(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CC[6]HS){1|C<3>,2|H<1>}	S(CC[6a]C[6]H)(C[6a]C[6a]2)	112.8680	0.000	1	112.8680	0.000	1	112.8680	0.000	1	109.1325	12.004	11	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:4:2:3:	3:3:4:	3:4:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	C[6a](C[6a]C[6a]H)2(CCCS)	S(C[6a]C[6a]2)(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CC)	107.4000	0.000	1	107.4000	0.000	1	107.8215	0.593	4	107.8215	0.593	4	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:4:2:3:	3:3:4:	3:4:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CCCS)	S(C[6a]C[6a]2)(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CC)	108.2615	1.002	2	108.2615	1.004	2	107.8215	0.593	4	107.8215	0.593	4	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:4:2:3:	3:3:4:	3:4:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CCCS)	S(C[6a]C[6a]2)(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CC)	107.3630	0.000	1	107.3630	0.000	1	107.8215	0.593	4	107.8215	0.593	4	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	3:4:4:2:	3:3:4:	4:3:	C[6a]-3:C-4:C-4:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(CH3)2(SC)	C[6a](C[6a]C[6a]H)2(CCCS)	S(CC[6a]CC)(CC[6a]S)	C(C[6a]C[6a]2)(CH3)2(SC)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	S(CC[6a]CC)(CC[6a]S)	111.3600	0.000	1	111.3600	0.000	1	111.3600	0.000	1	111.3600	0.000	1	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	4:3:2:1:	3:3:4:	4:3:	C[5]-4:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:	C(C[5]C[5]2Rh)(C[6a]C[6a]2)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HS)	S(CC[6a]C[5]H)(C[6a]C[6a]2)	C(C[5]C[5]2Rh)(C[6a]C[6a]2)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HS){1|C<3>,2|H<1>}	S(CC[6a]C[5]H)(C[6a]C[6a]2)	105.0720	0.000	1	105.0720	0.000	1	110.0205	48.975	2	110.4426	14.937	5	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	4:3:2:1:	3:3:4:	4:3:	C[5]-4:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HS)	S(CC[6a]C[5]H)(C[6a]C[6a]2)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HS){1|C<3>,2|H<1>}	S(CC[6a]C[5]H)(C[6a]C[6a]2)	114.9690	0.000	1	114.9690	0.000	1	110.0205	48.975	2	110.4426	14.937	5	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	4:3:2:1:	3:3:4:	4:3:	C[6]-4:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(SC[6a])(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6]HS)	S(CC[6a]C[6]H)(C[6a]C[6a]2)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(SC[6a])(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6]HS){1|C<3>,2|H<1>}	S(CC[6a]C[6]H)(C[6a]C[6a]2)	108.4680	0.000	1	108.4680	0.000	1	110.7240	5.090	3	110.4426	14.937	5	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	4:3:2:1:	3:3:4:	4:3:	C[6]-4:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CC[6]HS)	S(CC[6a]C[6]H)(C[6a]C[6a]2)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CC[6]HS){1|C<3>,2|H<1>}	S(CC[6a]C[6]H)(C[6a]C[6a]2)	110.7240	0.000	1	110.7240	0.000	1	110.7240	5.090	3	110.4426	14.937	5	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP2	C	C[6a]	S	4:3:2:1:	3:3:4:	4:3:	C[6]-4:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CC[6]HS)	S(CC[6a]C[6]H)(C[6a]C[6a]2)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CC[6]HS){1|C<3>,2|H<1>}	S(CC[6a]C[6]H)(C[6a]C[6a]2)	112.9800	0.000	1	112.9800	0.000	1	110.7240	5.090	3	110.4426	14.937	5	110.5293	12.510	614	110.5293	12.510	614
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	2:3:1:1:	3:3:4:	5:4:	S-2:C[6a]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[3x3,4,3x5,14x6]-5:C-4:	C(SC[3x3,4,3x5,14x6])(C[6a]C[6a]2)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]HH)	C(SC[3x3,4,3x5,14x6])(C[6a]C[6a]2)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS){1|C<3>,2|C<4>}	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]HH)	104.9840	0.000	1	104.9840	0.000	1	104.9840	0.000	1	104.9840	0.000	1	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	2:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CHHS){1|H<1>,2|C<3>}	S(CC[6a]HH)(CCHH)	111.9920	0.601	2	111.9920	0.361	2	111.9920	0.361	2	111.9920	0.361	2	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:2:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:C-4:	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(CC[5a]HH)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[5a]HH)(CC[6a]HH)	112.3065	1.766	2	112.3065	3.118	2	113.4144	2.517	27	113.4144	2.517	27	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:2:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:C-4:	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|Br<1>,1|C<3>,1|C<4>}	S(CC[6a]HH)(CCHH)	113.0585	0.305	2	113.6014	1.417	11	113.4144	2.517	27	113.4144	2.517	27	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:2:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:C-4:	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)(CCHH)	113.7450	1.429	6	113.6014	1.417	11	113.4144	2.517	27	113.4144	2.517	27	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:2:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:C-4:	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCHH)	112.4300	0.000	1	113.6014	1.417	11	113.4144	2.517	27	113.4144	2.517	27	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:2:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:C-4:	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|C<4>,2|C<3>}	S(CC[6a]HH)(CCHH)	114.2990	0.898	2	113.6014	1.417	11	113.4144	2.517	27	113.4144	2.517	27	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:2:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:C-4:	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)2	112.6810	2.306	6	113.4933	6.130	8	113.4144	2.517	27	113.4144	2.517	27	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:2:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:C-4:	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)2	115.9300	0.689	2	113.4933	6.130	8	113.4144	2.517	27	113.4144	2.517	27	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:2:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:C-4:	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(CHHS){1|C<3>,1|C<4>}	S(CC[6a]HH)(CCHH)	113.3180	0.861	4	113.3180	0.742	4	113.4144	2.517	27	113.4144	2.517	27	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:2:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:C-4:	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(CHHS)	S(CC[6a]HH)(CH3)	C(C[6a]C[6a]N[6a])(SC)(H)2	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(CHHS){1|C<3>,1|C<4>}	S(CC[6a]HH)(CH3)	113.3715	0.272	2	113.3715	0.074	2	113.4144	2.517	27	113.4144	2.517	27	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:1:	C[6a]-3:S-2:H-1:H-1:	C[6,6,6a]-3:C[6a]-3:C-4:	C-4:H-1:	C(C[6a]C[6,6,6a]C[6a])(SH)(H)2	C[6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(H)	C(C[6a]C[6,6,6a]C[6a])(SH)(H)2	C[6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[6a]C[6a]H)(CHHS){1|C<4>,2|H<1>,3|C<3>}	S(CC[6a]HH)(H)	115.2627	1.821	3	115.2627	3.316	3	115.2627	3.316	3	114.7900	3.104	4	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:1:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:	C(C[6a]C[6a]2)(SH)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(H)	C(C[6a]C[6a]2)(SH)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(H)	113.3720	0.000	1	113.3720	0.000	1	113.3720	0.000	1	114.7900	3.104	4	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:S-2:	C(C[6a]C[6a,6a]C[6a])(SS)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(SC)	C(C[6a]C[6a,6a]C[6a])(SS)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS){2|H<1>,3|C<3>}	S(CC[6a]HH)(SC)	113.7716	3.161	8	113.7716	9.989	8	113.7716	9.989	8	112.9393	11.411	37	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)2(CHHS)	S(CC[6a]HH)(CN)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)2(CHHS){1|C<3>,2|C<4>}	S(CC[6a]HH)(CN)	116.1285	0.514	2	116.1285	0.264	2	115.0833	3.409	3	112.9393	11.411	37	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CN)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CN)	112.9930	0.000	1	112.9930	0.000	1	115.0833	3.409	3	112.9393	11.411	37	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(SC)	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHS){1|H<1>,2|C<3>}	S(CC[6a]HH)(SC)	117.8855	0.547	2	117.8855	0.299	2	112.4358	12.325	26	112.9393	11.411	37	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(SS)	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(SS)	114.0720	0.000	1	114.0720	0.000	1	112.4358	12.325	26	112.9393	11.411	37	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(SC)	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(SC)	110.7445	4.417	2	110.7445	19.513	2	112.4358	12.325	26	112.9393	11.411	37	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHS)	S(CC[6a]HH)(SC)	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(SC)	113.5435	0.894	2	113.5435	0.800	2	112.4358	12.325	26	112.9393	11.411	37	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHS)	S(CC[6a]HH)(SS)	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(SS)	114.1585	0.463	2	114.1585	0.215	2	112.4358	12.325	26	112.9393	11.411	37	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(SC)	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)(SC)	112.9080	0.000	1	111.4851	13.393	15	112.4358	12.325	26	112.9393	11.411	37	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(SC)	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(SC)	111.3834	3.776	14	111.4851	13.393	15	112.4358	12.325	26	112.9393	11.411	37	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(SC[6a])	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(SC[6a])	114.3840	0.000	1	114.3840	0.000	1	112.4358	12.325	26	112.9393	11.411	37	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(SRu)	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(SRu)	109.9360	0.000	1	109.9360	0.000	1	112.4358	12.325	26	112.9393	11.411	37	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:As-3:	C(C[6a]C[6a,6a]C[6a])(SAs)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(AsClS)	C(C[6a]C[6a,6a]C[6a])(SAs)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS){2|H<1>,3|C<3>}	S(CC[6a]HH)(AsClS)	114.6060	0.675	2	114.6060	0.455	2	114.6060	0.455	2	114.5564	1.859	72	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:As-3:	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(AsClS)	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHS){1|H<1>,2|C<3>}	S(CC[6a]HH)(AsClS)	113.5780	1.885	2	113.5780	3.554	2	114.5550	1.906	70	114.5564	1.859	72	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:As-3:	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(AsSS)	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHS){1|H<1>,2|C<3>}	S(CC[6a]HH)(AsSS)	114.4907	1.273	6	114.4907	1.619	6	114.5550	1.906	70	114.5564	1.859	72	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:As-3:	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(AsClS)	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)(AsClS)	113.6364	0.898	22	113.6364	0.807	22	114.5550	1.906	70	114.5564	1.859	72	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:As-3:	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(AsSS)	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)(AsSS)	115.0247	0.996	6	115.0247	0.993	6	114.5550	1.906	70	114.5564	1.859	72	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:As-3:	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a]C)2(CHHS)	S(CC[6a]HH)(AsClS)	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a]C)2(CHHS){1|C<3>,2|C<4>}	S(CC[6a]HH)(AsClS)	115.9053	1.244	12	115.9053	1.548	12	114.5550	1.906	70	114.5564	1.859	72	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:As-3:	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS)	S(CC[6a]HH)(AsCl2)	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS){1|C<3>,1|H<1>,1|O<2>}	S(CC[6a]HH)(AsCl2)	113.2220	0.000	1	113.2220	0.000	1	114.5550	1.906	70	114.5564	1.859	72	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:As-3:	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS)	S(CC[6a]HH)(AsClS)	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS){1|C<3>,1|H<1>,1|O<2>}	S(CC[6a]HH)(AsClS)	116.0405	0.063	2	116.0405	0.004	2	114.5550	1.906	70	114.5564	1.859	72	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:As-3:	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(AsClS)	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|C<4>}	S(CC[6a]HH)(AsClS)	116.0453	0.933	3	115.6511	0.911	7	114.5550	1.906	70	114.5564	1.859	72	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:As-3:	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(AsClS)	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(AsClS)	115.3555	0.985	4	115.6511	0.911	7	114.5550	1.906	70	114.5564	1.859	72	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:As-3:	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(AsSS)	C(C[6a]C[6a]2)(SAs)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(AsSS)	114.0732	1.143	12	114.0732	1.306	12	114.5550	1.906	70	114.5564	1.859	72	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a,6a]2)(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a,6a]2)(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CHHS){2|H<1>,5|C<3>}	S(CC[6a]HH)2	117.4105	0.893	2	117.4105	0.798	2	117.4105	0.798	2	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS){1|N<2>,2|C<3>,2|H<1>}	S(CC[6a]HH)(CCHH)	114.6370	0.000	1	114.6370	0.000	1	112.0867	5.903	3	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS){1|C<4>,1|H<1>,3|C<3>}	S(CC[6a]HH)2	111.8240	0.000	1	110.8115	2.050	2	112.0867	5.903	3	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHS){2|H<1>,3|C<3>}	S(CC[6a]HH)2	109.7990	0.000	1	110.8115	2.050	2	112.0867	5.903	3	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)(CCHH)	116.1680	2.381	6	116.1680	5.668	6	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CHHS){1|H<1>,2|C<3>}	S(CC[6a]HH)2	116.1479	1.584	8	116.1479	2.509	8	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHS){1|H<1>,2|C<3>}	S(CC[6a]HH)(CCHH)	107.6560	0.000	1	107.6560	0.000	1	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHS){1|C<4>,2|C<3>}	S(CC[6a]HH)2	112.8060	0.000	1	113.5350	1.063	2	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHS){1|H<1>,2|C<3>}	S(CC[6a]HH)2	114.2640	0.000	1	113.5350	1.063	2	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Si)(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Si)(CHHS){3|C<3>}	S(CC[6a]HH)(CCHH)	113.1315	0.166	2	113.1315	0.028	2	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(CHHS){1|H<1>,2|C<3>}	S(CC[6a]HH)(CCHH)	114.9540	0.000	1	114.9540	0.000	1	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CHHS){1|Br<1>,1|H<1>,3|C<3>}	S(CC[6a]HH)2	114.4445	2.292	2	113.9218	1.717	5	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CHHS){2|H<1>,3|C<3>}	S(CC[6a]HH)2	113.6800	0.799	2	113.9218	1.717	5	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CHHS){2|O<2>,3|C<3>}	S(CC[6a]HH)2	113.3600	0.000	1	113.9218	1.717	5	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CHHS)	S(CC[3x6]HH)(CC[6a]HH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CHHS){1|Br<1>,1|C<3>,1|H<1>}	S(CC[3x6]HH)(CC[6a]HH)	111.6510	0.058	2	111.6510	0.003	2	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CHHS){1|Br<1>,1|C<3>,1|H<1>}	S(CC[6a]HH)2	114.4547	1.138	14	114.5766	1.996	16	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)2	115.4295	3.382	2	114.5766	1.996	16	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CC3)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CC3)	109.4855	0.872	2	109.4855	0.760	2	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCCH)	112.0890	0.000	1	112.0890	0.000	1	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)(CCHH)	111.1965	0.777	2	111.6842	9.095	11	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCHH)	111.7926	3.350	9	111.6842	9.095	11	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<2>,1|C<3>,1|H<1>}	S(CC[6a]HH)(CH3)	113.0450	0.000	1	113.4036	0.912	5	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)(CH3)	113.0660	1.604	2	113.4036	0.912	5	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CH3)	113.9205	0.432	2	113.4036	0.912	5	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CN[5a]HH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)(CN[5a]HH)	114.1825	0.381	2	114.1825	0.145	2	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<2>,1|C<3>,1|H<1>}	S(CC[6a]HH)2	115.3388	0.489	4	114.8971	3.493	11	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)2	114.6447	2.345	7	114.8971	3.493	11	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)2(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)2(CHHS){1|C<3>,2|C<4>}	S(CC[6a]HH)(CCHH)	112.2507	1.265	3	112.2507	1.600	3	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)2(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]C)2(CHHS){1|C<3>,2|C<4>}	S(CC[6a]HH)2	114.9332	1.551	5	114.9332	2.404	5	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)2	112.1380	0.175	2	113.1840	2.314	4	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CHHS){1|C<3>,1|F<1>,1|H<1>}	S(CC[6a]HH)2	114.2300	1.592	2	113.1840	2.314	4	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]F)2(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]F)2(CHHS){1|C<3>,2|F<1>}	S(CC[6a]HH)2	115.7740	1.819	2	115.7740	3.308	2	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHS)	S(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCCH)	113.5055	1.217	2	113.5055	1.481	2	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHS)	S(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)(CH3)	111.5030	0.000	1	111.5030	0.000	1	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)2	117.0845	0.523	2	115.9227	4.186	3	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)2	113.5990	0.000	1	115.9227	4.186	3	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS)	S(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS){1|C<3>,2|C<4>}	S(CC[6a]HH)(CCCH)	115.4780	0.560	2	115.4780	0.314	2	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCHH)	113.7264	2.677	20	113.7264	7.165	20	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS)	S(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS){1|C<3>,1|H<1>,1|O<2>}	S(CC[6a]HH)(CC[6]HH)	114.8480	0.678	4	114.8480	0.459	4	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)2	111.4570	4.995	2	114.2205	5.367	22	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS){1|C<3>,1|H<1>,1|O<2>}	S(CC[6a]HH)2	114.4977	1.404	6	114.2205	5.367	22	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHS){1|C<3>,2|C<4>}	S(CC[6a]HH)2	114.4965	2.168	14	114.2205	5.367	22	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CHHS)	S(CC[6a]HH)(CC3)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CC3)	109.3240	0.000	1	109.3240	0.000	1	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHS){1|C<3>,1|H<1>}	S(CC[6a]HH)2	113.7395	1.487	2	113.7395	2.211	2	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CC[6a]HH)	111.1482	4.138	5	111.1482	17.123	5	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CC3)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CC3)	108.4633	0.813	4	108.4633	0.660	4	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CCCN)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCCN)	116.5260	0.000	1	116.5260	0.000	1	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)(CCHH)	113.9860	0.826	7	113.3770	2.649	31	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|C<4>}	S(CC[6a]HH)(CCHH)	113.0782	2.312	4	113.3770	2.649	31	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CCHH)	113.2236	1.715	20	113.3770	2.649	31	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CC[5]CH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CC[5]CH)	113.7580	0.000	1	113.7580	0.000	1	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CC[5]HH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CC[5]HH)	109.4740	0.000	1	109.4740	0.000	1	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CC[6]HH)	113.5185	2.946	6	113.5185	8.678	6	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CC[6a]HS)	114.5180	0.335	2	114.5180	0.112	2	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CHHS)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CHHS)	114.7612	0.865	4	114.7612	0.749	4	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CNiNS)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CNiNS)	108.5540	2.172	2	108.5540	4.719	2	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(CRuNS)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CRuNS)	109.7820	0.000	1	109.7820	0.000	1	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|Br<1>,1|C<3>,1|H<1>}	S(CC[6a]HH)2	116.0190	2.539	2	114.4540	2.531	60	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<2>,1|C<3>,1|C<4>}	S(CC[6a]HH)2	113.7135	1.356	2	114.4540	2.531	60	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<2>,1|C<3>,1|H<1>}	S(CC[6a]HH)2	116.5240	0.000	1	114.4540	2.531	60	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]HH)2	114.3015	2.035	10	114.4540	2.531	60	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|N<3>}	S(CC[6a]HH)2	113.9000	2.039	2	114.4540	2.531	60	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|O<2>}	S(CC[6a]HH)2	114.5769	1.246	8	114.4540	2.531	60	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)2	114.5311	1.496	32	114.4540	2.531	60	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|O<2>}	S(CC[6a]HH)2	112.9407	0.731	3	114.4540	2.531	60	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]Sb)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]Sb)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)2	111.1165	0.914	2	111.1165	0.836	2	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(CC3)	C(C[6a]C[6a]2)(SC)(H)2	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(CC3)	107.5880	0.751	6	107.5880	0.564	6	113.6718	6.251	272	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:P-4:	C(C[6a]C[6a]2)(SP)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(CC[6a]HH)(PC[5]SS)	C(C[6a]C[6a]2)(SP)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(PC[5]SS)	109.8840	0.867	6	109.8840	0.753	6	111.2798	6.906	13	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:P-4:	C(C[6a]C[6a]2)(SP)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(PC[5]OS)	C(C[6a]C[6a]2)(SP)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(PC[5]OS)	107.6510	0.000	1	107.6510	0.000	1	111.2798	6.906	13	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:P-4:	C(C[6a]C[6a]2)(SP)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(PC[5]SS)	C(C[6a]C[6a]2)(SP)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(PC[5]SS)	113.5345	2.046	4	113.5345	4.186	4	111.2798	6.906	13	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:P-4:	C(C[6a]C[6a]2)(SP)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(PC[6a]SS)	C(C[6a]C[6a]2)(SP)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(PC[6a]SS)	115.6790	0.000	1	115.6790	0.000	1	111.2798	6.906	13	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:P-4:	C(C[6a]C[6a]2)(SP)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(POOS)	C(C[6a]C[6a]2)(SP)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(POOS)	109.8650	0.000	1	109.8650	0.000	1	111.2798	6.906	13	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-4:	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(SC[6a]OO)	108.0170	0.000	1	108.0170	0.000	1	112.1745	34.570	2	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-4:	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(CC[6a]HH)(SPtOO)	C(C[6a]C[6a]2)(SS)(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(CC[6a]HH)(SPtOO)	116.3320	0.000	1	116.3320	0.000	1	112.1745	34.570	2	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5,6]-4:C-4:	C(C[6a]C[6a]2)(SC[5,6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5,6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]HH)	109.2675	1.442	2	109.2675	2.079	2	109.2675	2.079	2	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-4:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5]C[5,6a]C[5]C)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[5]C[5,6a]C[5]C)(CC[6a]HH)	108.5600	0.000	2	108.5600	0.000	2	110.4623	8.505	7	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-4:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5]C[5,6a]C[5]H)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[5]C[5,6a]C[5]H)(CC[6a]HH)	111.7125	3.152	2	111.7125	9.932	2	110.4623	8.505	7	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-4:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5]C[5]2H)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|H<1>,1|O<2>}	S(C[5]C[5]2H)(CC[6a]HH)	114.8350	0.000	1	112.8105	8.197	2	110.4623	8.505	7	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-4:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5]C[5]2H)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[5]C[5]2H)(CC[6a]HH)	110.7860	0.000	1	112.8105	8.197	2	110.4623	8.505	7	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-4:C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[5]C[5]N[5]C)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[5]C[5]N[5]C)(CC[6a]HH)	107.0700	0.000	1	107.0700	0.000	1	110.4623	8.505	7	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-4:C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6]C[6]2Cr)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[6]C[6]2Cr)(CC[6a]HH)	109.3912	3.547	5	109.3912	12.581	5	109.2424	9.129	13	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-4:C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6]C[6]2H)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|H<1>,1|O<2>}	S(C[6]C[6]2H)(CC[6a]HH)	108.5910	0.000	1	109.5455	10.864	6	109.2424	9.129	13	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-4:C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6]C[6]2H)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[6]C[6]2H)(CC[6a]HH)	109.7364	3.648	5	109.5455	10.864	6	109.2424	9.129	13	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-4:C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6]C[6]N[6]C)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[6]C[6]N[6]C)(CC[6a]HH)	108.6520	0.000	1	108.6520	0.000	1	109.2424	9.129	13	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-4:C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(C[6]C[6]O[6]H)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(C[6]C[6]O[6]H)(CC[6a]HH)	107.2700	0.000	1	107.2700	0.000	1	109.2424	9.129	13	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	P[5]-4:C-4:	C(C[6a]C[6a]2)(SP[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS)	S(P[5]S[5]2S)(CC[6a]HH)	C(C[6a]C[6a]2)(SP[5])(H)2	C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>}	S(P[5]S[5]2S)(CC[6a]HH)	116.8130	0.000	1	116.8130	0.000	1	116.8130	0.000	1	113.3001	7.750	315	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:1:1:	3:3:4:	6:4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	In[4]-6:C-4:	C(C[6a]C[6a]2)(SIn[4])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS)	S(In[4]Cl[4]2Cl2S)(CC[6a]HH)	C(C[6a]C[6a]2)(SIn[4])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>}	S(In[4]Cl[4]2Cl2S)(CC[6a]HH)	114.2540	0.000	1	114.2540	0.000	1	114.2540	0.000	1	114.2540	0.000	1	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:2:1:	3:3:4:	4:4:	C[6a]-3:C-2:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(CC)(SC)(H)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(CCHS)	S(CC[6a]CH)(CCHH)	C(C[6a]C[6a]2)(CC)(SC)(H)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(CCHS){1|C<3>,1|H<1>}	S(CC[6a]CH)(CCHH)	110.5750	0.000	1	110.5750	0.000	1	110.5750	0.000	1	110.9032	14.545	5	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:2:1:	3:3:4:	4:4:	C[6a]-3:S-2:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHSS)	S(CC[6a]HH)(CC[6a]HS)	C(C[6a]C[6a]2)(SC)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHSS){1|C<3>,1|H<1>,1|O<2>}	S(CC[6a]HH)(CC[6a]HS)	111.8480	5.281	2	111.8480	27.886	2	110.9853	19.348	4	110.9032	14.545	5	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:2:1:	3:3:4:	4:4:	C[6a]-3:S-2:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHSS)	S(CC[6a]HS)(CCHH)	C(C[6a]C[6a]2)(SC)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHSS){1|C<3>,2|H<1>}	S(CC[6a]HS)(CCHH)	110.1225	5.213	2	110.1225	27.181	2	110.9853	19.348	4	110.9032	14.545	5	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:2:2:	3:2:4:	4:4:	C[6a]-3:S-2:S-2:S-2:	C[6a]-3:N[6a]-2:C-4:	C-4:C-4:	C(C[6a]C[6a]N[6a])(SC)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CS3)	S(CC[6a]SS)(CH3)	C(C[6a]C[6a]N[6a])(SC)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CS3){1|C<3>,2|H<1>}	S(CC[6a]SS)(CH3)	110.6293	2.839	3	110.6293	8.062	3	110.6293	8.062	3	110.6293	8.062	3	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:4:1:	3:3:4:	4:4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-4:C-4:	C(C[6a]C[6a]2)(SC[6])(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(C[6]C[6]O[6]H)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6])(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(CC[6a]CH)	114.4880	0.000	1	114.4880	0.000	1	110.1925	36.903	2	110.1925	36.903	2	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:2:4:1:	3:3:4:	4:4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-4:C-4:	C(C[6a]C[6a]2)(SC[6])(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(C[6]C[6a]C[6]2)(CC[6a]CH)	C(C[6a]C[6a]2)(SC[6])(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(C[6]C[6a]C[6]2)(CC[6a]CH)	105.8970	0.000	1	105.8970	0.000	1	110.1925	36.903	2	110.1925	36.903	2	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:2:4:	4:4:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:O[6a]-2:C-4:	C-4:C-4:	C(C[6a]C[6a]O[6a])(COO)(SC)(H)	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(CCHS)	S(CC[6a]CH)(CCHH)	C(C[6a]C[6a]O[6a])(COO)(SC)(H)	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(CCHS){1|O<1>,2|C<3>}	S(CC[6a]CH)(CCHH)	110.5810	0.000	1	110.5810	0.000	1	110.5810	0.000	1	110.5810	0.000	1	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:2:	C[6a]-3:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:	C(C[6a]C[6a]2)2(SS)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]HS)	S(CC[6a]2H)(SC)	C(C[6a]C[6a]2)2(SS)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]HS){1|C<3>,2|H<1>}	S(CC[6a]2H)(SC)	108.6770	3.807	2	108.6770	14.494	2	108.6770	14.494	2	108.6770	14.494	2	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:4:	C[5a]-3:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]HS)	S(CC[5a]C[6a]H)(CCHH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]HS){1|C<3>,2|H<1>}	S(CC[5a]C[6a]H)(CCHH)	114.2150	0.000	1	114.2150	0.000	1	114.2150	0.000	1	110.9887	10.929	36	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:4:	C[5a]-3:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[3x6]-4:C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[3x6])(H)	C[6a](C[6a]C[6a]H)2(CC[5a]HS)	S(C[3x6]C[6,6]3)(CC[5a]C[6a]H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[3x6])(H)	C[6a](C[6a]C[6a]H)2(CC[5a]HS){1|C<3>,2|H<1>}	S(C[3x6]C[6,6]3)(CC[5a]C[6a]H)	107.0570	0.000	1	107.0570	0.000	1	107.0570	0.000	1	110.9887	10.929	36	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(CCH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(CCHH)	C(C[6a]C[6a]2)(CCH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CCHH)	106.7960	0.000	1	106.7960	0.000	1	108.0520	3.155	2	110.9887	10.929	36	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(COO)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(COO)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CC[6a]HH)	109.3080	0.000	1	109.3080	0.000	1	108.0520	3.155	2	110.9887	10.929	36	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C[5]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(SC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HS)	S(CC[6a]C[5]H)(CCHH)	C(C[6a]C[6a]2)(C[5]C[5]2)(SC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HS){1|C<3>,2|H<1>}	S(CC[6a]C[5]H)(CCHH)	109.7015	1.320	2	109.7015	1.743	2	109.7015	1.743	2	110.9887	10.929	36	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)2(SC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]HS)	S(CC[6a]2H)2	C(C[6a]C[6a]2)2(SC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]HS){1|C<3>,2|H<1>}	S(CC[6a]2H)2	110.7859	3.515	8	110.7859	12.355	8	111.0262	11.023	24	110.9887	10.929	36	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)2(SC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]HS)	S(CC[6a]2H)(CCHH)	C(C[6a]C[6a]2)2(SC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]HS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]2H)(CCHH)	111.6660	0.000	1	111.6660	0.000	1	111.0262	11.023	24	110.9887	10.929	36	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)2(SC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]HS)	S(CC[6a]2H)(CC[6a]3)	C(C[6a]C[6a]2)2(SC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]HS){1|C<3>,2|H<1>}	S(CC[6a]2H)(CC[6a]3)	116.5495	1.170	2	116.5495	1.370	2	111.0262	11.023	24	110.9887	10.929	36	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)2(SC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HS)	S(CC[6a]2H)(CCHH)	C(C[6a]C[6a]2)2(SC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HS){1|C<3>,2|H<1>}	S(CC[6a]2H)(CCHH)	110.5570	0.000	1	110.5570	0.000	1	111.0262	11.023	24	110.9887	10.929	36	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)2(SC)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(CC[6a]HS)	S(CC[6a]2H)(CCHH)	C(C[6a]C[6a]2)2(SC)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(CC[6a]HS){1|C<2>,1|C<3>}	S(CC[6a]2H)(CCHH)	113.5045	1.380	4	113.5045	1.906	4	111.0262	11.023	24	110.9887	10.929	36	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)2(SC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]HS)	S(CC[6a]2H)(CCHH)	C(C[6a]C[6a]2)2(SC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]HS){1|C<3>,2|H<1>}	S(CC[6a]2H)(CCHH)	108.9222	2.170	6	108.9222	4.707	6	111.0262	11.023	24	110.9887	10.929	36	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)2(SC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]HS)	S(CC[6a]2H)(CC[6a]3)	C(C[6a]C[6a]2)2(SC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]HS){1|C<3>,2|H<1>}	S(CC[6a]2H)(CC[6a]3)	107.7340	1.230	2	107.7340	1.514	2	111.0262	11.023	24	110.9887	10.929	36	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:N-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(NCC)(SC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CHNS)	S(CC[6a]HN)(CCCH)	C(C[6a]C[6a]2)(NCC)(SC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CHNS){2|H<1>,3|C<3>}	S(CC[6a]HN)(CCCH)	113.8550	0.000	1	113.8550	0.000	1	112.3643	13.253	6	110.9887	10.929	36	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:N-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(NCH)(SC)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CHNS)	S(CC[6a]HN)(CCHH)	C(C[6a]C[6a]2)(NCH)(SC)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CHNS){1|C<3>,2|H<1>}	S(CC[6a]HN)(CCHH)	106.3530	0.000	1	106.3530	0.000	1	112.3643	13.253	6	110.9887	10.929	36	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:N-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(NCS)(SC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CHNS)	S(CC[6a]HN)(CCCH)	C(C[6a]C[6a]2)(NCS)(SC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CHNS){2|H<1>,3|C<3>}	S(CC[6a]HN)(CCCH)	111.1840	0.000	1	111.1840	0.000	1	112.3643	13.253	6	110.9887	10.929	36	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:1:	3:3:4:	4:4:	C[6a]-3:N-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(SC)(H)	C[6a](C[6a]C[6a]H)2(CHNS)	S(CC[6a]HN)(CC[3]HH)	C(C[6a]C[6a]2)(NC[6a]C)(SC)(H)	C[6a](C[6a]C[6a]H)2(CHNS){1|C<3>,2|H<1>}	S(CC[6a]HN)(CC[3]HH)	114.2647	2.800	3	114.2647	7.840	3	112.3643	13.253	6	110.9887	10.929	36	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:2:2:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:S-2:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)2(SC)2	C[6a](C[6a]C[6a]H)2(CC[6a]SS)	S(CC[6a]2S)(CCHH)	C(C[6a]C[6a]2)2(SC)2	C[6a](C[6a]C[6a]H)2(CC[6a]SS){1|C<3>,2|H<1>}	S(CC[6a]2S)(CCHH)	108.3642	6.094	8	108.3642	37.132	8	108.3642	37.132	8	108.3642	37.132	8	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:	C(C[6a]C[6a]2)3(SN[5])	C[6a](C[6a]C[6a]H)2(CC[6a]2S)	S(N[5]C[5]2)(CC[6a]3)	C(C[6a]C[6a]2)3(SN[5])	C[6a](C[6a]C[6a]H)2(CC[6a]2S){1|C<3>,2|H<1>}	S(N[5]C[5]2)(CC[6a]3)	106.9561	7.507	3	106.9561	56.349	3	106.9561	56.349	3	106.9561	56.349	3	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:3:2:	3:3:4:	4:1:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:	C(C[6a]C[6a]2)3(SH)	C[6a](C[6a]C[6a]H)2(CC[6a]2S)	S(CC[6a]3)(H)	C(C[6a]C[6a]2)3(SH)	C[6a](C[6a]C[6a]H)2(CC[6a]2S){1|C<3>,2|H<1>}	S(CC[6a]3)(H)	107.6700	2.494	3	107.6700	6.219	3	107.6700	6.219	3	107.6700	6.219	3	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:3:2:	3:3:4:	4:2:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:	C(C[6a]C[6a]2)3(SS)	C[6a](C[6a]C[6a]H)2(CC[6a]2S)	S(CC[6a]3)(SC)	C(C[6a]C[6a]2)3(SS)	C[6a](C[6a]C[6a]H)2(CC[6a]2S){1|C<3>,2|H<1>}	S(CC[6a]3)(SC)	107.0003	4.435	6	107.0003	19.666	6	107.2530	14.571	9	107.2530	14.571	9	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:3:2:	3:3:4:	4:2:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:	C(C[6a]C[6a]2)3(SS)	C[6a](C[6a]C[6a]H)2(CC[6a]2S)	S(CC[6a]3)(SZn)	C(C[6a]C[6a]2)3(SS)	C[6a](C[6a]C[6a]H)2(CC[6a]2S){1|C<3>,2|H<1>}	S(CC[6a]3)(SZn)	107.7583	2.923	3	107.7583	8.542	3	107.2530	14.571	9	107.2530	14.571	9	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:3:2:	3:3:4:	4:3:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:	C(C[6a]C[6a]2)3(SN)	C[6a](C[6a]C[6a]H)2(CC[6a]2S)	S(CC[6a]3)(NCC)	C(C[6a]C[6a]2)3(SN)	C[6a](C[6a]C[6a]H)2(CC[6a]2S){1|C<3>,2|H<1>}	S(CC[6a]3)(NCC)	107.1087	4.952	3	107.1087	24.519	3	107.1615	26.607	6	107.1615	26.607	6	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:3:2:	3:3:4:	4:3:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:	C(C[6a]C[6a]2)3(SN)	C[6a](C[6a]C[6a]H)2(CC[6a]2S)	S(CC[6a]3)(NHH)	C(C[6a]C[6a]2)3(SN)	C[6a](C[6a]C[6a]H)2(CC[6a]2S){1|C<3>,2|H<1>}	S(CC[6a]3)(NHH)	107.2143	6.480	3	107.2143	41.990	3	107.1615	26.607	6	107.1615	26.607	6	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:3:2:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)3(SC)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[6a]2S)	S(CC[6a]3)2	C(C[6a]C[6a]2)3(SC)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[6a]2S){2|H<1>,3|C<3>}	S(CC[6a]3)2	111.3460	2.135	2	111.3460	4.560	2	107.9060	17.435	42	107.9384	17.197	45	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:3:2:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)3(SC)	C[6a](C[6a]C[6a]H)2(CC[6a]2S)	S(CC[6a]2H)(CC[6a]3)	C(C[6a]C[6a]2)3(SC)	C[6a](C[6a]C[6a]H)2(CC[6a]2S){1|C<3>,2|H<1>}	S(CC[6a]2H)(CC[6a]3)	108.0663	3.546	6	108.0663	12.574	6	107.9060	17.435	42	107.9384	17.197	45	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:3:2:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)3(SC)	C[6a](C[6a]C[6a]H)2(CC[6a]2S)	S(CC[6a]3)(CCHH)	C(C[6a]C[6a]2)3(SC)	C[6a](C[6a]C[6a]H)2(CC[6a]2S){1|C<3>,2|H<1>}	S(CC[6a]3)(CCHH)	107.9329	3.676	27	107.9329	13.512	27	107.9060	17.435	42	107.9384	17.197	45	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:3:2:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)3(SC)	C[6a](C[6a]C[6a]H)2(CC[6a]2S)	S(CC[6a]3)(CHHS)	C(C[6a]C[6a]2)3(SC)	C[6a](C[6a]C[6a]H)2(CC[6a]2S){1|C<3>,2|H<1>}	S(CC[6a]3)(CHHS)	107.6987	5.667	3	107.6987	32.116	3	107.9060	17.435	42	107.9384	17.197	45	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:3:2:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)3(SC)	C[6a](C[6a]C[6a]H)2(CC[6a]2S)	S(CC[6a]3)2	C(C[6a]C[6a]2)3(SC)	C[6a](C[6a]C[6a]H)2(CC[6a]2S){1|C<3>,2|H<1>}	S(CC[6a]3)2	105.9195	8.002	4	105.9195	64.040	4	107.9060	17.435	42	107.9384	17.197	45	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:3:2:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:Nb-4:	C(C[6a]C[6a]2)3(SNb)	C[6a](C[6a]C[6a]H)2(CC[6a]2S)	S(CC[6a]3)(NbN3)	C(C[6a]C[6a]2)3(SNb)	C[6a](C[6a]C[6a]H)2(CC[6a]2S){1|C<3>,2|H<1>}	S(CC[6a]3)(NbN3)	108.3917	4.536	3	108.3917	20.571	3	108.3917	20.571	3	107.9384	17.197	45	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:4:2:	3:3:4:	4:1:	C[6a]-3:C[6a]-3:C-4:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:	C(C[6a]C[6a]2)2(CC[6a]HH)(SH)	C[6a](C[6a]C[6a]H)2(CC[6a]CS)	S(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]HH)(SH)	C[6a](C[6a]C[6a]H)2(CC[6a]CS){1|C<3>,2|H<1>}	S(CC[6a]2C)(H)	108.9540	6.942	2	108.9540	48.197	2	108.9540	48.197	2	108.9540	48.197	2	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:3:4:2:	3:3:4:	4:4:	C[5a]-3:C[6a]-3:C-4:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHS)(SC)	C[6a](C[6a]C[6a]H)2(CC[5a]CS)	S(CC[5a]C[6a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHS)(SC)	C[6a](C[6a]C[6a]H)2(CC[5a]CS){1|C<3>,2|O<2>}	S(CC[5a]C[6a]C)(CCHH)	103.5280	0.349	2	103.5280	0.122	2	103.5280	0.122	2	103.5280	0.122	2	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:4:2:1:	3:3:4:	4:1:	C[6a]-3:Si-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:	C(C[6a]C[6a]2)(SiC[6a]2C)(SH)(H)	C[6a](C[6a]C[6a]H)2(CSiHS)	S(CC[6a]SiH)(H)	C(C[6a]C[6a]2)(SiC[6a]2C)(SH)(H)	C[6a](C[6a]C[6a]H)2(CSiHS){1|C<3>,2|H<1>}	S(CC[6a]SiH)(H)	112.4245	0.087	2	112.4245	0.008	2	112.4245	0.008	2	112.4245	0.008	2	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:4:2:1:	3:3:4:	4:2:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHS)	S(CC[6a]CH)(CN)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHS){1|H<1>,2|C<3>}	S(CC[6a]CH)(CN)	110.5850	0.000	1	110.5850	0.000	1	108.4897	19.237	3	109.2180	14.946	4	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:4:2:1:	3:3:4:	4:2:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(CN)	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CN)	111.4350	0.000	1	111.4350	0.000	1	108.4897	19.237	3	109.2180	14.946	4	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:4:2:1:	3:3:4:	4:2:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(CHHO)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(CN)	C(C[6a]C[6a]2)(CHHO)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CN)	103.4490	0.000	1	103.4490	0.000	1	108.4897	19.237	3	109.2180	14.946	4	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:4:2:1:	3:3:4:	4:2:	C[6a]-3:S-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:	C(C[6a]C[6a]2)(SC[6a]OO)(SS)(H)	C[6a](C[6a]C[6a]H)2(CHSS)	S(CC[6a]HS)(SC)	C(C[6a]C[6a]2)(SC[6a]OO)(SS)(H)	C[6a](C[6a]C[6a]H)2(CHSS){1|C<3>,2|H<1>}	S(CC[6a]HS)(SC)	111.4030	0.000	1	111.4030	0.000	1	111.4030	0.000	1	109.2180	14.946	4	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:4:2:1:	3:3:4:	4:4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(CCCH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(CCCH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CC[6a]HH)	110.3625	0.484	2	110.3625	0.235	2	111.3979	4.357	13	111.3979	4.357	13	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:4:2:1:	3:3:4:	4:4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(CC3)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CC3)	110.1540	0.000	1	110.1540	0.000	1	111.3979	4.357	13	111.3979	4.357	13	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:4:2:1:	3:3:4:	4:4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(CCHH)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CCHH)	110.9570	0.000	1	110.9570	0.000	1	111.3979	4.357	13	111.3979	4.357	13	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:4:2:1:	3:3:4:	4:4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(CC[3]HH)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|H<1>,2|C<3>}	S(CC[6a]CH)(CC[3]HH)	113.5515	1.010	2	113.5515	1.021	2	111.3979	4.357	13	111.3979	4.357	13	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:4:2:1:	3:3:4:	4:4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(CCHS)(SC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHS)	S(CC[6a]CH)(CF3)	C(C[6a]C[6a]2)(CCHS)(SC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CF3)	110.1790	1.621	2	110.1790	2.627	2	111.3979	4.357	13	111.3979	4.357	13	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:4:2:1:	3:3:4:	4:4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHS)	S(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CH3)	114.1080	0.000	1	114.1080	0.000	1	111.3979	4.357	13	111.3979	4.357	13	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:4:2:1:	3:3:4:	4:4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(CF3)(SC)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHS)	S(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(CF3)(SC)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]CH)(CC[6a]HH)	110.5350	0.000	1	110.5350	0.000	1	111.3979	4.357	13	111.3979	4.357	13	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:4:2:1:	3:3:4:	4:4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(CH3)(SC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHS)	S(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CH3)	113.3895	0.834	2	113.3895	0.695	2	111.3979	4.357	13	111.3979	4.357	13	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:4:2:1:	3:3:4:	4:4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(CHHN)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	S(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(CHHN)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	S(CC[6a]CH)(CC[6a]HH)	107.4540	0.000	1	107.4540	0.000	1	111.3979	4.357	13	111.3979	4.357	13	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:4:3:2:	3:3:4:	4:1:	C[6a]-3:C-4:C-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	C[6a](C[6a]C[6a]H)2(CCCS)	S(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	S(CC[6a]CC)(H)	105.2920	0.000	1	105.2920	0.000	1	105.2920	0.000	1	105.2920	0.000	1	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	3:4:4:2:	3:3:4:	4:4:	C[6a]-3:C-4:C-4:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(CHHN)(CF3)(SC)	C[6a](C[6a]C[6a]H)2(CCCS)	S(CC[6a]CC)(CCHH)	C(C[6a]C[6a]2)(CHHN)(CF3)(SC)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	S(CC[6a]CC)(CCHH)	106.7320	0.000	1	106.7320	0.000	1	106.7320	0.000	1	106.7320	0.000	1	112.4011	12.998	608	112.4011	12.998	608
490	643	909	0:SP3_SP2_SP3	C	C[6a]	S	4:3:2:1:	3:3:4:	4:2:	C[6]-4:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(SS)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]HS)	S(CC[6a]C[6]H)(SC[6,6])	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(SS)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]HS){1|C<3>,1|H<1>,1|O<2>}	S(CC[6a]C[6]H)(SC[6,6])	105.4810	0.000	1	105.4810	0.000	1	105.4810	0.000	1	105.4810	0.000	1	112.4011	12.998	608	112.4011	12.998	608
490	643	916	0:SP3_SP2_SP3	C	C[6a]	O[5]	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:O[5]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	B[5]-4:B[5]-4:C-4:	C(C[6a]C[6a]2)(O[5]B[5]2)(H)2	C[6a](C[6a]C[6a]H)2(CO[5]HH)	O[5](B[5]C[5,5]C[6a]2)2(CC[6a]HH)	C(C[6a]C[6a]2)(O[5]B[5]2)(H)2	C[6a](C[6a]C[6a]H)2(CO[5]HH){1|C<3>,2|H<1>}	O[5](B[5]C[5,5]C[6a]2)2(CC[6a]HH){1|C<4>,1|P<4>,2|H<1>,8|C<3>}	117.7430	0.000	1	117.7430	0.000	1	117.7430	0.000	1	117.7430	0.000	1	117.7430	0.000	1	117.7430	0.000	1
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:2:4:	3:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(SeC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CSeHH)	Se(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SeC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CSeHH){1|C<3>,1|C<4>,1|H<1>}	Se(C[6a]C[6a]2)(CC[6a]HH)	114.4740	1.520	2	114.4740	2.311	2	114.4740	2.311	2	114.4740	2.311	2	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:2:4:	4:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:C-4:	C(C[6a]C[6a]N[6a])(SeC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CSeHH)	Se(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(SeC)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CSeHH){1|C<3>,1|C<4>,1|H<1>}	Se(CC[6a]HH)2	114.6045	1.022	2	114.6045	1.044	2	114.6045	1.044	2	114.6045	1.044	2	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-3:C-4:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH)	Se(CC[6a]C[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH){1|C<3>,2|H<1>}	Se(CC[6a]C[5])(CC[6a]HH)	111.6290	0.000	1	111.6290	0.000	1	111.6290	0.000	1	109.3144	9.549	8	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SeC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CSeHH)	Se(C[5a]C[5a]N[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SeC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CSeHH){1|C<3>,2|C<4>}	Se(C[5a]C[5a]N[5a])(CC[6a]HH)	110.6060	0.000	1	110.6060	0.000	1	109.3695	3.058	2	109.3144	9.549	8	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:	C(C[6a]C[6a]2)(SeC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CSeHH)	Se(C[5a]C[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SeC[5a])(H)2	C[6a](C[6a]C[6a]H)2(CSeHH){1|C<3>,2|H<1>}	Se(C[5a]C[5a]S[5a])(CC[6a]HH)	108.1330	0.000	1	108.1330	0.000	1	109.3695	3.058	2	109.3144	9.549	8	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SeC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH)	Se(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SeC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH){1|C<3>,1|C<4>,1|H<1>}	Se(C[6a]C[6a]2)(CC[6a]HH)	108.1290	5.592	2	108.1290	31.268	2	108.8294	14.311	5	109.3144	9.549	8	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SeC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CSeHH)	Se(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SeC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CSeHH){1|C<3>,2|H<1>}	Se(C[6a]C[6a]2)(CC[6a]HH)	107.2860	0.305	2	107.2860	0.093	2	108.8294	14.311	5	109.3144	9.549	8	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	3:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SeC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CSeHH)	Se(C[6a]C[6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SeC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CSeHH){1|C<3>,2|H<1>}	Se(C[6a]C[6a]N[6a])(CC[6a]HH)	113.3170	0.000	1	113.3170	0.000	1	108.8294	14.311	5	109.3144	9.549	8	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CSeHH)	Se(CC[6a]HH)(CN)	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CSeHH){1|H<1>,2|C<3>}	Se(CC[6a]HH)(CN)	114.3040	0.000	1	114.3040	0.000	1	114.3549	1.003	34	114.1616	1.109	40	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH)	Se(CC[6a]HH)(CN)	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH){1|C<3>,1|C<4>,1|H<1>}	Se(CC[6a]HH)(CN)	114.7530	1.043	6	114.8053	0.814	8	114.3549	1.003	34	114.1616	1.109	40	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH)	Se(CC[6a]HH)(CN)	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH){1|C<3>,2|H<1>}	Se(CC[6a]HH)(CN)	114.9620	0.440	2	114.8053	0.814	8	114.3549	1.003	34	114.1616	1.109	40	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]C)2(CSeHH)	Se(CC[6a]HH)(CN)	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]C)2(CSeHH){1|C<3>,2|C<4>}	Se(CC[6a]HH)(CN)	114.9126	0.813	12	114.9126	0.662	12	114.3549	1.003	34	114.1616	1.109	40	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH)	Se(CC[6a]HH)(CN)	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH){1|C<3>,1|C<4>,1|H<1>}	Se(CC[6a]HH)(CN)	113.8984	0.739	5	113.5668	0.558	13	114.3549	1.003	34	114.1616	1.109	40	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH)	Se(CC[6a]HH)(CN)	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH){1|C<3>,2|C<4>}	Se(CC[6a]HH)(CN)	113.6300	1.063	3	113.5668	0.558	13	114.3549	1.003	34	114.1616	1.109	40	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH)	Se(CC[6a]HH)(CN)	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH){1|C<3>,2|H<1>}	Se(CC[6a]HH)(CN)	113.1974	0.501	5	113.5668	0.558	13	114.3549	1.003	34	114.1616	1.109	40	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:Se-2:	C(C[6a]C[6a]2)(SeSe)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CSeHH)	Se(CC[6a]HH)(SeC)	C(C[6a]C[6a]2)(SeSe)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CSeHH){1|C<3>,2|H<1>}	Se(CC[6a]HH)(SeC)	112.8545	0.771	2	112.8545	0.595	2	113.0663	0.334	6	114.1616	1.109	40	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:Se-2:	C(C[6a]C[6a]2)(SeSe)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH)	Se(CC[6a]HH)(SeC)	C(C[6a]C[6a]2)(SeSe)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH){1|C<3>,2|H<1>}	Se(CC[6a]HH)(SeC)	113.4960	0.700	2	113.4960	0.490	2	113.0663	0.334	6	114.1616	1.109	40	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:2:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:Se-2:	C(C[6a]C[6a]2)(SeSe)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH)	Se(CC[6a]HH)(SeC)	C(C[6a]C[6a]2)(SeSe)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH){1|C<3>,2|H<1>}	Se(CC[6a]HH)(SeC)	112.8485	0.179	2	112.8485	0.032	2	113.0663	0.334	6	114.1616	1.109	40	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:3:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH)	Se(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH){1|C<3>,2|H<1>}	Se(CC[6a]HH)(CNO)	112.2190	0.000	1	112.2190	0.000	1	112.2190	0.000	1	112.2190	0.000	1	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a,6a]C[6a])(SeC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CSeHH)	Se(CC[6a]HH)(CCHH)	C(C[6a]C[6a,6a]C[6a])(SeC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CSeHH){1|C<4>,1|H<1>,3|C<3>}	Se(CC[6a]HH)(CCHH)	110.9780	1.369	2	110.9780	1.874	2	110.9780	1.874	2	110.8505	9.523	34	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH)	Se(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH){1|C<3>,2|H<1>}	Se(CC[6a]HH)(CCHH)	108.5968	1.225	6	108.5968	1.500	6	110.9431	9.586	27	110.8505	9.523	34	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH)	Se(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH){1|C<3>,1|C<4>,1|H<1>}	Se(CC[6a]HH)(CH3)	110.0870	3.948	2	111.4000	12.967	3	110.9431	9.586	27	110.8505	9.523	34	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH)	Se(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH){2|Se<2>,1|N<2>}	Se(CC[6a]HH)(CH3)	114.0260	0.000	1	111.4000	12.967	3	110.9431	9.586	27	110.8505	9.523	34	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH)	Se(CC[6a]HH)2	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH){1|C<3>,2|H<1>}	Se(CC[6a]HH)2	112.0255	2.228	2	112.0255	4.964	2	110.9431	9.586	27	110.8505	9.523	34	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]Cl)2(CSeHH)	Se(CC[6a]HH)2	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]Cl)2(CSeHH){1|C<3>,2|H<1>}	Se(CC[6a]HH)2	111.9785	2.338	2	111.9785	5.468	2	110.9431	9.586	27	110.8505	9.523	34	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CSeHH)	Se(CC[6a]HH)2	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CSeHH){1|C<3>,2|C<4>}	Se(CC[6a]HH)2	110.0072	2.468	8	110.0072	6.091	8	110.9431	9.586	27	110.8505	9.523	34	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CSeHH)	Se(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(CSeHH){1|C<3>,2|H<1>}	Se(CC[6a]HH)(CCHH)	115.8590	1.075	2	115.8590	1.155	2	110.9431	9.586	27	110.8505	9.523	34	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH)	Se(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH){1|C<3>,2|H<1>}	Se(CC[6a]HH)(CCHH)	114.0635	1.853	2	114.0635	3.435	2	110.9431	9.586	27	110.8505	9.523	34	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH)	Se(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]2)(SeC)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH){1|C<3>,2|H<1>}	Se(CC[6a]HH)(CC[6]HH)	110.8855	6.721	2	110.8855	45.173	2	110.9431	9.586	27	110.8505	9.523	34	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-4:C-4:	C(C[6a]C[6a]2)(SeC[5])(H)2	C[6a](C[6a]C[6a]H)2(CSeHH)	Se(C[5]C[5]2Fe)(CC[6a]HH)	C(C[6a]C[6a]2)(SeC[5])(H)2	C[6a](C[6a]C[6a]H)2(CSeHH){1|C<3>,2|H<1>}	Se(C[5]C[5]2Fe)(CC[6a]HH)	112.9650	0.000	1	112.9650	0.000	1	112.9650	0.000	1	110.8505	9.523	34	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	P-4:C-4:	C(C[6a]C[6a]2)(SeP)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CSeHH)	Se(PC[6a]SeO)(CC[6a]HH)	C(C[6a]C[6a]2)(SeP)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CSeHH){2|H<1>,3|C<3>}	Se(PC[6a]SeO)(CC[6a]HH)	113.1235	1.938	2	113.1235	3.757	2	109.6333	17.496	4	110.8505	9.523	34	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:4:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	P-4:C-4:	C(C[6a]C[6a]2)(SeP)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH)	Se(PC[6a]SeO)(CC[6a]HH)	C(C[6a]C[6a]2)(SeP)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeHH){1|C<3>,2|H<1>}	Se(PC[6a]SeO)(CC[6a]HH)	106.1430	0.059	2	106.1430	0.004	2	109.6333	17.496	4	110.8505	9.523	34	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:2:1:1:	3:3:4:	4:5:	C[6a]-3:Se-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:In-5:	C(C[6a]C[6a]2)(SeIn)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH)	Se(CC[6a]HH)(InCuSe3)	C(C[6a]C[6a]2)(SeIn)(H)2	C[6a](C[6a]C[6a]H)2(CSeHH){1|C<3>,2|H<1>}	Se(CC[6a]HH)(InCuSe3)	115.3340	0.000	1	115.3340	0.000	1	115.3340	0.000	1	115.3340	0.000	1	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:4:2:1:	3:3:4:	4:2:	C[6a]-3:C-4:Se-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(CH3)(SeC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeCH)	Se(CC[6a]CH)(CN)	C(C[6a]C[6a]2)(CH3)(SeC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CSeCH){1|C<3>,2|H<1>}	Se(CC[6a]CH)(CN)	110.0597	3.176	6	110.0597	10.087	6	110.0597	10.087	6	110.0597	10.087	6	112.2970	8.712	95	112.2970	8.712	95
490	643	921	0:SP3_SP2_SP3	C	C[6a]	Se	3:4:2:1:	3:3:4:	4:4:	C[6a]-3:P-4:Se-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(PC[6a]2O)(SeC)(H)	C[6a](C[6a]C[6a]H)2(CSeHP)	Se(CC[6a]HP)(CH3)	C(C[6a]C[6a]2)(PC[6a]2O)(SeC)(H)	C[6a](C[6a]C[6a]H)2(CSeHP){1|C<3>,2|H<1>}	Se(CC[6a]HP)(CH3)	112.2470	0.000	1	112.2470	0.000	1	112.2470	0.000	1	112.2470	0.000	1	112.2970	8.712	95	112.2970	8.712	95
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	2:3:4:	4:	C[6a]-3:Br-1:Br-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]N[6a])(Br)2(H)	C[6a](N[6a]C[6,6a])(C[6a]C[6a]H)(CBr2H)	Br(CC[6a]BrH)	C(C[6a]C[6a]N[6a])(Br)2(H)	C[6a](N[6a]C[6,6a])(C[6a]C[6a]H)(CBr2H){1|C<3>,1|C<4>,1|N<3>}	Br(CC[6a]BrH)	110.6260	0.000	1	110.6260	0.000	1	111.0897	2.658	4	110.3039	3.021	9	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	2:3:4:	4:	C[6a]-3:Br-1:Br-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]N[6a])(Br)2(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(CBr2H)	Br(CC[6a]BrH)	C(C[6a]C[6a]N[6a])(Br)2(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(CBr2H){1|H<1>,2|C<3>}	Br(CC[6a]BrH)	111.1390	2.761	2	111.1390	7.621	2	111.0897	2.658	4	110.3039	3.021	9	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	2:3:4:	4:	C[6a]-3:Br-1:Br-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]N[6a])(Br)2(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CBr2H)	Br(CC[6a]BrH)	C(C[6a]C[6a]N[6a])(Br)2(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CBr2H){1|C<3>,1|C<4>,1|N<2>}	Br(CC[6a]BrH)	111.4550	0.000	1	111.4550	0.000	1	111.0897	2.658	4	110.3039	3.021	9	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	2:3:4:	4:	C[6a]-3:Br-1:Br-1:H-1:	O[6a]-2:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]O[6a])(Br)2(H)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(CBr2H)	Br(CC[6a]BrH)	C(C[6a]C[6a]O[6a])(Br)2(H)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(CBr2H){1|O<1>,2|C<3>}	Br(CC[6a]BrH)	111.1135	0.339	2	111.1135	0.115	2	111.1135	0.115	2	110.3039	3.021	9	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	2:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]N[6a])(Br)(H)2	C[6a](N[6a]C[5a,6a])(C[6a]N[6a]C)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]N[6a])(Br)(H)2	C[6a](N[6a]C[5a,6a])(C[6a]N[6a]C)(CBrHH){2|C<3>}	Br(CC[6a]HH)	108.8800	2.140	2	108.8800	4.578	2	108.7163	2.370	3	110.3039	3.021	9	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	2:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]N[6a])(Br)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]N[6a])(Br)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CBrHH){1|C<3>,1|H<1>,1|N<2>}	Br(CC[6a]HH)	108.3890	0.000	1	108.3890	0.000	1	108.7163	2.370	3	110.3039	3.021	9	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:2:4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:	C(C[6a]C[6a]N[6a])(Br)2(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CBr2H)	Br(CC[6a]BrH)	C(C[6a]C[6a]N[6a])(Br)2(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CBr2H){1|C<3>,1|H<1>,1|N<3>}	Br(CC[6a]BrH)	111.8260	2.697	2	111.8060	3.638	3	111.8060	3.638	3	110.9839	1.696	14	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:2:4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:	C(C[6a]C[6a]N[6a])(Br)2(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CBr2H)	Br(CC[6a]BrH)	C(C[6a]C[6a]N[6a])(Br)2(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CBr2H){1|Cl<1>,1|C<3>,1|H<1>}	Br(CC[6a]BrH)	111.7660	0.000	1	111.8060	3.638	3	111.8060	3.638	3	110.9839	1.696	14	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:2:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:	C(C[6a]C[6a]N[6a])(Br)(H)2	C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]N[6a])(Br)(H)2	C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(CBrHH){1|C<4>,2|C<3>}	Br(CC[6a]HH)	109.5910	0.000	1	109.5910	0.000	1	110.7596	1.219	11	110.9839	1.696	14	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:2:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:	C(C[6a]C[6a]N[6a])(Br)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]N[6a])(Br)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CBrHH){1|C<3>,1|C<4>,1|H<1>}	Br(CC[6a]HH)	110.4960	0.113	3	111.1208	0.478	6	110.7596	1.219	11	110.9839	1.696	14	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:2:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:	C(C[6a]C[6a]N[6a])(Br)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]N[6a])(Br)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CBrHH){1|C<3>,1|H<1>,1|N<2>}	Br(CC[6a]HH)	111.6940	0.091	2	111.1208	0.478	6	110.7596	1.219	11	110.9839	1.696	14	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:2:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:	C(C[6a]C[6a]N[6a])(Br)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]N[6a])(Br)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CBrHH){1|C<3>,1|H<1>,1|N<3>}	Br(CC[6a]HH)	111.8490	0.000	1	111.1208	0.478	6	110.7596	1.219	11	110.9839	1.696	14	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:2:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:	C(C[6a]C[6a]N[6a])(Br)(H)2	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]N[6a])(Br)(H)2	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(CBrHH){1|C<3>,1|C<4>}	Br(CC[6a]HH)	110.5100	1.571	4	110.5100	2.466	4	110.7596	1.219	11	110.9839	1.696	14	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:Br-1:Br-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)3	C[6a](C[6a]C[6a]H)2(CBr3)	Br(CC[6a]Br2)	C(C[6a]C[6a]2)(Br)3	C[6a](C[6a]C[6a]H)2(CBr3){1|C<3>,2|H<1>}	Br(CC[6a]Br2)	111.4303	2.209	6	111.4303	4.877	6	111.4303	4.877	6	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[5a,6a]C[6a])(Br)2(H)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(CBr2H)	Br(CC[6a]BrH)	C(C[6a]C[5a,6a]C[6a])(Br)2(H)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(CBr2H){1|H<1>,4|C<3>}	Br(CC[6a]BrH)	111.2122	0.993	4	111.2122	0.987	4	111.2122	0.987	4	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)2(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CBr2H)	Br(CC[6a]BrH)	C(C[6a]C[6a]2)(Br)2(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CBr2H){1|H<1>,2|C<3>}	Br(CC[6a]BrH)	112.2310	1.469	2	112.2310	2.159	2	111.8913	2.050	26	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)2(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CBr2H)	Br(CC[6a]BrH)	C(C[6a]C[6a]2)(Br)2(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CBr2H){2|H<1>,3|C<3>}	Br(CC[6a]BrH)	112.0078	2.516	4	112.0078	6.330	4	111.8913	2.050	26	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CBr2H)	Br(CC[6a]BrH)	C(C[6a]C[6a]2)(Br)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CBr2H){1|C<3>,2|H<1>}	Br(CC[6a]BrH)	112.5310	3.168	2	112.5310	10.035	2	111.8913	2.050	26	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CBr2H)	Br(CC[6a]BrH)	C(C[6a]C[6a]2)(Br)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CBr2H){1|C<3>,2|H<1>}	Br(CC[6a]BrH)	111.1600	0.423	4	111.1600	0.179	4	111.8913	2.050	26	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CBr2H)	Br(CC[6a]BrH)	C(C[6a]C[6a]2)(Br)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CBr2H){1|C<3>,2|H<1>}	Br(CC[6a]BrH)	112.6415	1.781	2	112.6415	3.173	2	111.8913	2.050	26	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)2(H)	C[6a](C[6a]C[6a]H)2(CBr2H)	Br(CC[6a]BrH)	C(C[6a]C[6a]2)(Br)2(H)	C[6a](C[6a]C[6a]H)2(CBr2H){1|C<3>,1|H<1>,1|N<2>}	Br(CC[6a]BrH)	112.2230	0.750	4	111.8079	1.083	12	111.8913	2.050	26	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)2(H)	C[6a](C[6a]C[6a]H)2(CBr2H)	Br(CC[6a]BrH)	C(C[6a]C[6a]2)(Br)2(H)	C[6a](C[6a]C[6a]H)2(CBr2H){1|C<3>,2|C<4>}	Br(CC[6a]BrH)	111.8390	1.570	4	111.8079	1.083	12	111.8913	2.050	26	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)2(H)	C[6a](C[6a]C[6a]H)2(CBr2H)	Br(CC[6a]BrH)	C(C[6a]C[6a]2)(Br)2(H)	C[6a](C[6a]C[6a]H)2(CBr2H){1|C<3>,2|H<1>}	Br(CC[6a]BrH)	111.3618	0.668	4	111.8079	1.083	12	111.8913	2.050	26	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[5a,6a]C[6a])(Br)(H)2	C[6a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[6a]C[5a,6a]C)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[5a,6a]C[6a])(Br)(H)2	C[6a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(C[6a]C[5a,6a]C)(CBrHH){5|C<3>}	Br(CC[6a]HH)	113.4165	1.114	2	113.4165	1.240	2	113.4165	1.240	2	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6,6a]C[6a])(Br)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a,6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6,6a]C[6a])(Br)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a,6a]H)(CBrHH){2|C<3>,2|C<4>}	Br(CC[6a]HH)	112.1210	0.000	1	112.1210	0.000	1	112.1210	0.000	1	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(Br)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a,6a]C[6a])(Br)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CBrHH){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	Br(CC[6a]HH)	110.0256	1.347	5	111.0699	3.980	8	111.0681	2.726	12	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(Br)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a,6a]C[6a])(Br)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CBrHH){2|H<1>,3|C<3>}	Br(CC[6a]HH)	112.8103	1.742	3	111.0699	3.980	8	111.0681	2.726	12	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(Br)(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a,6a]C[6a])(Br)(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CBrHH){1|H<1>,3|C<3>}	Br(CC[6a]HH)	111.0645	0.842	4	111.0645	0.708	4	111.0681	2.726	12	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]B[6a]C[6a])(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]B[6a]C[6a])(C[6a]C[6a]H)(CBrHH){1|C<3>,1|F<1>,1|H<1>,2|O<2>}	Br(CC[6a]HH)	110.7590	0.639	3	110.7590	0.408	3	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CBrHH){1|C<3>,1|C<4>,1|H<1>}	Br(CC[6a]HH)	111.6470	0.000	1	111.6470	0.000	1	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]2)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]2)(CBrHH){1|H<1>,4|C<3>}	Br(CC[6a]HH)	109.9540	0.000	1	109.9540	0.000	1	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a]H)(CBrHH){1|H<1>,2|C<3>}	Br(CC[6a]HH)	110.5970	0.000	1	110.5970	0.000	1	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CBrHH){1|Cl<1>,4|C<3>}	Br(CC[6a]HH)	111.3180	0.000	1	111.3180	0.000	1	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CBrHH){1|H<1>,2|C<3>}	Br(CC[6a]HH)	111.1792	1.128	4	111.1792	1.272	4	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CBrHH){1|H<1>,2|C<3>}	Br(CC[6a]HH)	110.9545	1.443	2	110.9545	2.083	2	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CBrHH){1|C<4>,2|C<3>}	Br(CC[6a]HH)	111.5448	1.094	6	111.5448	1.196	6	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]Cl)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]Cl)(CBrHH){2|C<3>}	Br(CC[6a]HH)	111.0330	0.000	1	111.0330	0.000	1	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(CBrHH){1|H<1>,4|C<3>}	Br(CC[6a]HH)	111.2630	1.655	2	111.2630	2.738	2	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CBrHH){1|H<1>,4|C<3>}	Br(CC[6a]HH)	111.4860	0.529	2	111.4262	0.550	9	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CBrHH){2|H<1>,3|C<3>}	Br(CC[6a]HH)	111.4091	0.828	7	111.4262	0.550	9	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]B[5])(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]B[5])(C[6a]C[6a]H)(CBrHH){1|B<3>,1|C<3>,1|H<1>,2|O<2>}	Br(CC[6a]HH)	111.0795	0.634	2	110.3512	1.260	12	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]B[5])(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]B[5])(C[6a]C[6a]H)(CBrHH){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	Br(CC[6a]HH)	109.8590	0.522	2	110.3512	1.260	12	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]B[5])(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]B[5])(C[6a]C[6a]H)(CBrHH){1|H<1>,2|C<3>,2|O<2>}	Br(CC[6a]HH)	110.2922	1.288	8	110.3512	1.260	12	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CBrHH){1|Br<1>,1|C<3>,1|H<1>}	Br(CC[6a]HH)	110.2890	0.044	2	110.2890	0.002	2	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CBrHH){1|Br<1>,1|C<3>,1|H<1>}	Br(CC[6a]HH)	110.7185	0.042	2	111.3867	1.250	14	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CBrHH){1|C<3>,1|C<4>,1|H<1>}	Br(CC[6a]HH)	111.6459	1.242	10	111.3867	1.250	14	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CBrHH){1|C<3>,1|H<1>,1|O<2>}	Br(CC[6a]HH)	110.7590	0.141	2	111.3867	1.250	14	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(CBrHH){1|C<3>,1|H<1>,1|O<2>}	Br(CC[6a]HH)	114.6010	0.000	1	114.6010	0.000	1	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CBrHH){1|Br<1>,1|C<3>,1|O<2>}	Br(CC[6a]HH)	110.6170	1.235	2	110.9101	1.239	8	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CBrHH){1|C<3>,1|H<1>,1|N<3>}	Br(CC[6a]HH)	109.9985	1.819	2	110.9101	1.239	8	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CBrHH){1|C<3>,1|H<1>,1|O<2>}	Br(CC[6a]HH)	111.5125	0.430	4	110.9101	1.239	8	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]C)2(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]C)2(CBrHH){1|C<3>,2|C<4>}	Br(CC[6a]HH)	110.9089	0.981	18	110.9089	0.962	18	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CBrHH){1|C<3>,2|H<1>}	Br(CC[6a]HH)	111.9060	0.000	1	111.9060	0.000	1	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CBrHH){1|C<3>,1|C<4>,1|H<1>}	Br(CC[6a]HH)	110.8420	0.342	2	110.8420	0.117	2	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CBrHH){1|Br<1>,1|C<3>,1|C<4>}	Br(CC[6a]HH)	110.5825	0.336	2	110.5825	0.113	2	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CBrHH){1|C<3>,1|H<1>}	Br(CC[6a]HH)	109.2020	0.000	1	109.2020	0.000	1	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CBrHH){1|C<3>,1|C<4>,1|H<1>}	Br(CC[6a]HH)	111.0361	0.385	7	110.9862	0.775	45	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CBrHH){1|C<3>,1|H<1>,1|N<2>}	Br(CC[6a]HH)	111.3510	0.000	1	110.9862	0.775	45	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CBrHH){1|C<3>,1|H<1>,1|N<3>}	Br(CC[6a]HH)	110.3667	0.190	3	110.9862	0.775	45	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CBrHH){1|C<3>,2|C<4>}	Br(CC[6a]HH)	111.1373	0.386	3	110.9862	0.775	45	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CBrHH){1|C<3>,2|H<1>}	Br(CC[6a]HH)	111.1015	1.105	24	110.9862	0.775	45	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CBrHH){1|C<3>,2|O<2>}	Br(CC[6a]HH)	110.8420	0.000	1	110.9862	0.775	45	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]H)2(CBrHH){1|H<1>,2|C<3>}	Br(CC[6a]HH)	110.6645	0.691	6	110.9862	0.775	45	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]C)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]C)(CBrHH){1|H<1>,1|O<2>,3|C<3>}	Br(CC[6a]HH)	111.0140	0.000	1	111.0140	0.000	1	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]O)2(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]O)2(CBrHH){1|C<3>,2|C<4>}	Br(CC[6a]HH)	112.5610	0.857	9	112.5610	0.734	9	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:1:1:1:	3:3:4:	4:	C[6a]-3:Br-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CBrHH)	Br(CC[6a]HH)	C(C[6a]C[6a]2)(Br)(H)2	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CBrHH){1|C<3>,2|H<1>}	Br(CC[6a]HH)	111.8030	0.594	2	111.8030	0.353	2	111.1177	1.136	149	111.2546	1.517	200	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:2:1:1:	3:2:4:	4:	C[6a]-3:O-2:Br-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:	C(C[6a]C[6a]N[6a])(OH)(Br)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CBrHO)	Br(CC[6a]HO)	C(C[6a]C[6a]N[6a])(OH)(Br)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CBrHO){1|C<3>,1|H<1>,1|N<3>}	Br(CC[6a]HO)	109.4250	0.000	1	109.4250	0.000	1	109.4250	0.000	1	109.4250	0.000	1	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:Br-1:Br-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(Br)2	C[6a](C[6a]C[6a]H)2(CBr2C)	Br(CC[6a]BrC)	C(C[6a]C[6a]2)(CC[6a]O)(Br)2	C[6a](C[6a]C[6a]H)2(CBr2C){1|C<3>,2|H<1>}	Br(CC[6a]BrC)	110.0820	6.042	2	110.0820	36.500	2	110.0820	36.500	2	110.1827	7.353	6	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CCO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CCO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	Br(CC[6a]CH)	109.9790	0.000	1	109.9790	0.000	1	110.1920	0.091	2	110.1827	7.353	6	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:3:1:1:	3:3:4:	4:	C[6a]-3:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(COO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(COO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	Br(CC[6a]CH)	110.4050	0.000	1	110.4050	0.000	1	110.1920	0.091	2	110.1827	7.353	6	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)2(Br)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]BrH)	Br(CC[6a]2H)	C(C[6a]C[6a]2)2(Br)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]BrH){1|C<4>,2|C<3>}	Br(CC[6a]2H)	110.2740	0.368	2	110.2740	0.135	2	110.2740	0.135	2	110.1827	7.353	6	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:Br-1:Br-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CBrHH)(Br)2	C[6a](C[6a]C[6a]H)2(CBr2C)	Br(CC[6a]BrC)	C(C[6a]C[6a]2)(CBrHH)(Br)2	C[6a](C[6a]C[6a]H)2(CBr2C){1|C<3>,2|H<1>}	Br(CC[6a]BrC)	109.4825	1.295	2	109.4825	1.676	2	109.4825	1.676	2	109.6065	1.406	37	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CBrCH)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CBrCH){1|H<1>,2|C<3>}	Br(CC[6a]CH)	108.5455	0.200	2	108.5455	0.040	2	109.6715	1.361	34	109.6065	1.406	37	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CBrCH)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CBrCH){1|C<3>,1|H<1>,1|O<2>}	Br(CC[6a]CH)	109.9295	0.945	2	109.9295	0.894	2	109.6715	1.361	34	109.6065	1.406	37	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CBrCH)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CBrCH){1|Br<1>,1|C<3>,1|H<1>}	Br(CC[6a]CH)	110.0250	0.000	1	110.0250	0.000	1	109.6715	1.361	34	109.6065	1.406	37	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CBrCH)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	Br(CC[6a]CH)	110.0958	1.114	17	110.0958	1.242	17	109.6715	1.361	34	109.6065	1.406	37	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CCCO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CCCO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	Br(CC[6a]CH)	110.4055	0.353	2	110.4055	0.125	2	109.6715	1.361	34	109.6065	1.406	37	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CCHH)(Br)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CBrCH)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CCHH)(Br)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CBrCH){1|C<3>,2|H<1>}	Br(CC[6a]CH)	109.0010	0.000	1	109.0010	0.000	1	109.6715	1.361	34	109.6065	1.406	37	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CCHH)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CCHH)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	Br(CC[6a]CH)	109.8000	0.000	1	109.8000	0.000	1	109.6715	1.361	34	109.6065	1.406	37	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CCHN)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CCHN)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	Br(CC[6a]CH)	109.8910	0.000	1	109.8910	0.000	1	109.6715	1.361	34	109.6065	1.406	37	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CC[5a]BrH)(Br)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CBrCH)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5a]BrH)(Br)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CBrCH){1|C<3>,1|H<1>,1|N<3>}	Br(CC[6a]CH)	106.6940	0.000	1	106.6940	0.000	1	109.6715	1.361	34	109.6065	1.406	37	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]CH)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	Br(CC[6a]CH)	108.8490	0.000	1	108.8490	0.000	1	109.6715	1.361	34	109.6065	1.406	37	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CClCH)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CClCH)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	Br(CC[6a]CH)	109.8270	0.197	3	109.8270	0.039	3	109.6715	1.361	34	109.6065	1.406	37	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:4:1:1:	3:3:4:	4:	C[6a]-3:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CH3)(Br)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CBrCH)	Br(CC[6a]CH)	C(C[6a]C[6a]2)(CH3)(Br)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CBrCH){1|C<3>,2|H<1>}	Br(CC[6a]CH)	107.8500	0.460	2	107.8500	0.211	2	109.6715	1.361	34	109.6065	1.406	37	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:4:1:1:	3:3:4:	4:	C[6a]-3:C[5]-4:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(Br)(H)	C[6a](C[6a]C[6a]H)2(CC[5]BrH)	Br(CC[6a]C[5]H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(Br)(H)	C[6a](C[6a]C[6a]H)2(CC[5]BrH){1|C<3>,2|H<1>}	Br(CC[6a]C[5]H)	107.6450	0.000	1	107.6450	0.000	1	107.6450	0.000	1	109.6065	1.406	37	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	3:4:4:1:	3:3:4:	4:	C[6a]-3:C-4:C-4:Br-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CBrCH)(CCHH)(Br)	C[6a](C[6a]C[6a]H)2(CBrCC)	Br(CC[6a]CC)	C(C[6a]C[6a]2)(CBrCH)(CCHH)(Br)	C[6a](C[6a]C[6a]H)2(CBrCC){1|C<3>,2|H<1>}	Br(CC[6a]CC)	106.5460	0.000	1	106.5460	0.000	1	106.5460	0.000	1	106.5460	0.000	1	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	4:3:1:1:	3:3:4:	4:	C[5,6]-4:C[6a]-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[5,6]C[5,6,6a]C[6]O[5])(C[6a]C[6a]2)(Br)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]BrH)	Br(CC[5,6]C[6a]H)	C(C[5,6]C[5,6,6a]C[6]O[5])(C[6a]C[6a]2)(Br)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]BrH){1|C<3>,2|H<1>}	Br(CC[5,6]C[6a]H)	108.9400	0.000	1	108.9400	0.000	1	108.9400	0.000	1	109.2273	1.898	7	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	4:3:1:1:	3:3:4:	4:	C[5]-4:C[6a]-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(Br)(H)	C[6a](C[6a]C[6a]H)2(CC[5]BrH)	Br(CC[6a]C[5]H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(Br)(H)	C[6a](C[6a]C[6a]H)2(CC[5]BrH){1|C<3>,2|H<1>}	Br(CC[6a]C[5]H)	109.2760	0.536	2	109.2760	0.287	2	109.2752	2.258	6	109.2273	1.898	7	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	4:3:1:1:	3:3:4:	4:	C[5]-4:C[6a]-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(Br)(H)	C[6a](C[6a]C[6a]H)2(CC[5]BrH)	Br(CC[6a]C[5]H)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(Br)(H)	C[6a](C[6a]C[6a]H)2(CC[5]BrH){1|C<3>,2|H<1>}	Br(CC[6a]C[5]H)	107.0880	0.000	1	107.0880	0.000	1	109.2752	2.258	6	109.2273	1.898	7	110.8892	2.121	275	110.8892	2.121	275
490	643	924	0:SP3_SP-NON_SP2	C	C[6a]	Br	4:3:1:1:	3:3:4:	4:	C[5]-4:C[6a]-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(Br)(H)	C[6a](C[6a]C[6a]H)2(CC[5]BrH)	Br(CC[6a]C[5]H)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(Br)(H)	C[6a](C[6a]C[6a]H)2(CC[5]BrH){1|C<3>,2|H<1>}	Br(CC[6a]C[5]H)	110.0037	1.521	3	110.0037	2.314	3	109.2752	2.258	6	109.2273	1.898	7	110.8892	2.121	275	110.8892	2.121	275
490	643	927	0:SP3_SP2_SP2	C	C[6a]	B[6a]	3:3:3:1:	4:3:3:	3:3:4:	B[6a]-3:C[6a]-3:C[6a]-3:H-1:	C-4:C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-3:C-4:	C(B[6a]C[6a]N[6a])(C[6a]C[6a]2)2(H)	C[6a](CB[6a]C[6a]H)(C[6a]C[6a]H)2	B[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(CC[6a]2H)	C(B[6a]C[6a]N[6a])(C[6a]C[6a]2)2(H)	C[6a](CB[6a]C[6a]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	B[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(CC[6a]2H){1|C<3>,2|H<1>}	113.3295	1.458	4	113.3295	2.126	4	113.3295	2.126	4	113.3295	2.126	4	109.3780	37.757	16	109.3780	37.757	16
490	643	927	0:SP3_SP2_SP2	C	C[6a]	B[6a]	3:3:3:3:	4:3:3:	2:2:4:	B[6a]-3:C[6a]-3:C[6a]-3:C[6a]-3:	C-4:C[6a]-3:C[6a]-3:	O[6a]-2:O[6a]-2:C-4:	C(B[6a]O[6a]2)(C[6a]C[6a]2)3	C[6a](CB[6a]C[6a]2)(C[6a]C[6a]F)2	B[6a](O[6a]B[6a])2(CC[6a]3)	C(B[6a]O[6a]2)(C[6a]C[6a]2)3	C[6a](CB[6a]C[6a]2)(C[6a]C[6a]F)2{1|C<3>,2|F<1>}	B[6a](O[6a]B[6a])2(CC[6a]3){1|O<2>,2|C<4>}	111.7030	0.000	1	111.7030	0.000	1	108.0609	43.336	12	108.0609	43.336	12	109.3780	37.757	16	109.3780	37.757	16
490	643	927	0:SP3_SP2_SP2	C	C[6a]	B[6a]	3:3:3:3:	4:3:3:	2:2:4:	B[6a]-3:C[6a]-3:C[6a]-3:C[6a]-3:	C-4:C[6a]-3:C[6a]-3:	O[6a]-2:O[6a]-2:C-4:	C(B[6a]O[6a]2)(C[6a]C[6a]2)3	C[6a](CB[6a]C[6a]2)(C[6a]C[6a]H)2	B[6a](O[6a]B[6a])2(CC[6a]3)	C(B[6a]O[6a]2)(C[6a]C[6a]2)3	C[6a](CB[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	B[6a](O[6a]B[6a])2(CC[6a]3){1|O<2>,2|C<4>}	107.7298	6.799	11	107.7298	46.223	11	108.0609	43.336	12	108.0609	43.336	12	109.3780	37.757	16	109.3780	37.757	16
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:2:3:1:	3:3:4:	4:2:1:	C[6a]-3:N-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NC[6a])(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(OC[6])(O)	C(C[6a]C[6a]2)(NC[6a])(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(OC[6])(O)	106.9630	0.000	1	106.9630	0.000	1	106.9630	0.000	1	108.8002	6.614	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:2:3:1:	3:3:4:	4:2:1:	C[6a]-3:O-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(OC[6])(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(OC[6])(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO){1|H<1>,2|C<3>}	C(CC[6a]HO)(OC)(O)	108.2480	0.868	5	108.2480	0.753	5	109.0299	7.016	8	108.8002	6.614	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:2:3:1:	3:3:4:	4:2:1:	C[6a]-3:O-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(OC[6a])(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(OC[6a])(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HO)(OC)(O)	115.2640	0.000	1	115.2640	0.000	1	109.0299	7.016	8	108.8002	6.614	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:2:3:1:	3:3:4:	4:2:1:	C[6a]-3:O-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(OC[6a])(COO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(OC[6a])(COO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OC)(O)	108.7270	0.000	1	108.7270	0.000	1	109.0299	7.016	8	108.8002	6.614	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:2:3:1:	3:3:4:	4:2:1:	C[6a]-3:O-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(ON[6])(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(ON[6])(O)	C(C[6a]C[6a]2)(ON[6])(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(ON[6])(O)	107.0080	0.000	1	107.0080	0.000	1	109.0299	7.016	8	108.8002	6.614	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:2:3:1:	3:3:4:	4:2:2:	C[6a]-3:S-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:O-2:	C(C[6a]C[6a]2)(SC[6a])(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(CC[6a]HS)(NS)(OC)	C(C[6a]C[6a]2)(SC[6a])(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	C(CC[6a]HS)(NS)(OC)	109.6340	0.000	1	109.6340	0.000	1	109.6340	0.000	1	109.6340	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:2:3:1:	3:3:4:	4:3:1:	C[6a]-3:N-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NN[6])(CCH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(NN[6])(CCH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN){1|H<1>,2|C<3>}	C(CC[6a]HN)(CHH)(H)	111.9700	0.000	1	111.9700	0.000	1	111.9700	0.000	1	110.5868	1.002	5	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:2:3:1:	3:3:4:	4:3:1:	C[6a]-3:O-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(OC[5])(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CHH)(H)	C(C[6a]C[6a]2)(OC[5])(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HO)(CHH)(H)	110.4960	0.000	1	110.4960	0.000	1	109.8780	0.764	2	110.5868	1.002	5	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:2:3:1:	3:3:4:	4:3:1:	C[6a]-3:O-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(OC[6a])(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(OC[6a])(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CCH)(H)	109.2600	0.000	1	109.2600	0.000	1	109.8780	0.764	2	110.5868	1.002	5	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:2:3:1:	3:3:4:	4:3:1:	C[6a]-3:O-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(OC[6a])(CNO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(NCH)(O)	C(C[6a]C[6a]2)(OC[6a])(CNO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(NCH)(O)	111.0070	0.000	1	111.0070	0.000	1	110.6040	0.325	2	110.5868	1.002	5	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:2:3:1:	3:3:4:	4:3:1:	C[6a]-3:O-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(OC[6a])(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(NCH)(O)	C(C[6a]C[6a]2)(OC[6a])(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(NCH)(O)	110.2010	0.000	1	110.2010	0.000	1	110.6040	0.325	2	110.5868	1.002	5	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:2:4:3:	3:3:4:	4:2:1:	C[6a]-3:N-2:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NC[6a])(CH3)(COO)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a])(CH3)(COO)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(OC)(O)	106.5990	0.000	1	106.5990	0.000	1	106.5990	0.000	1	111.9635	10.177	6	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:2:4:3:	3:3:4:	4:2:1:	C[6a]-3:O-2:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(OC[6a])(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(OC[6a])(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	113.9370	0.209	4	113.9370	0.044	4	113.9370	0.044	4	111.9635	10.177	6	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:2:4:3:	3:3:4:	4:2:1:	C[6a]-3:S-2:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(SC[6a])(CHHN)(COO)	C[6a](C[6a]C[6a]H)2(CCCS)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(SC[6a])(CHHN)(COO)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	C(CC[6a]CS)(OC)(O)	109.4340	0.000	1	109.4340	0.000	1	109.4340	0.000	1	111.9635	10.177	6	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	2:3:4:	3:4:1:	C[6a]-3:C-3:H-1:O-1:	N[6a]-2:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]N[6a])(CC[6a]O)(H)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]Cl)(CCHO)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(H)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]Cl)(CCHO){2|C<3>}	C(C[6a]C[6a]N[6a])(CC[6a]HO)(O)	112.9750	0.000	1	112.9750	0.000	1	112.9750	0.000	1	112.9750	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	2:3:4:	4:2:1:	C[6a]-3:C-3:F-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]N[6a])(COO)(F)(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCFH)	C(CC[6a]FH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(F)(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CCFH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]FH)(OC)(O)	110.8080	0.000	1	110.8080	0.000	1	110.8080	0.000	1	111.8125	2.018	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	2:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	N[6a]-2:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]N[6a])(COO)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CCHH){2|C<3>}	C(CC[6a]HH)(OC)(O)	112.8170	0.000	1	112.8170	0.000	1	112.8170	0.000	1	111.8125	2.018	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:2:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]N[6a])(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|H<1>,1|N<3>}	C(C[6a]C[6a]2)(CC[6a]HH)(O)	114.9140	0.000	1	114.9140	0.000	1	114.9140	0.000	1	114.9140	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:2:4:	3:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]N[6a])(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NO)	C(C[6a]C[6a]N[6a])(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NO)	114.0220	0.366	3	114.0220	0.134	3	114.0220	0.134	3	114.0220	0.134	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:2:4:	3:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[6]-3:C-4:N-3:	C(C[6a]C[6a]N[6a])(CC[6]N)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6]C[6]N[6])(CC[6a]HH)(NNiO)	C(C[6a]C[6a]N[6a])(CC[6]N)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	C(C[6]C[6]N[6])(CC[6a]HH)(NNiO)	110.7960	1.173	3	110.7960	1.376	3	110.7960	1.376	3	110.7960	1.376	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:2:4:	3:4:4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C[6]-3:C-4:P-4:	C(C[6a]C[6a]N[6a])(CC[6]P)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(C[6]C[6]N[6])(CC[6a]HH)(PRuCC)	C(C[6a]C[6a]N[6a])(CC[6]P)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	C(C[6]C[6]N[6])(CC[6a]HH)(PRuCC)	116.6330	0.000	1	116.6330	0.000	1	116.6330	0.000	1	116.6330	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:2:4:	4:2:1:	C[6a]-3:C-3:F-1:F-1:	C[6a,6a]-3:N[6a]-2:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]N[6a])(COO)(F)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a])(CCFF)	C(CC[6a]FF)(OC)(O)	C(C[6a]C[6a,6a]N[6a])(COO)(F)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a])(CCFF){1|H<1>,4|C<3>}	C(CC[6a]FF)(OC)(O)	112.1250	0.000	2	112.1250	0.000	2	112.1250	0.000	2	112.5632	0.460	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:2:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]N[6a])(COO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){3|C<3>}	C(CC[6a]HH)(OC)(O)	113.0015	0.781	2	113.0015	0.611	2	113.0015	0.611	2	112.5632	0.460	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:2:4:	4:2:4:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:N[6a]-2:C-4:	C-4:N-2:C-4:	C(C[6a]C[6a,6a]N[6a])(CCN)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a])(CCHH)	C(CC[6a]HH)(NC[6a])(CC3)	C(C[6a]C[6a,6a]N[6a])(CCN)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a])(CCHH){1|H<1>,3|C<3>}	C(CC[6a]HH)(NC[6a])(CC3)	112.7620	0.000	1	112.7620	0.000	1	112.7620	0.000	1	112.7620	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:2:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]N[6a])(CNO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(CC[6a]HH)(NC[6a]2)(O)	C(C[6a]C[6a]N[6a])(CNO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HH)(NC[6a]2)(O)	111.6670	0.000	1	112.4305	1.166	2	112.4305	1.166	2	112.4305	1.166	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:2:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]N[6a])(CNO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(CC[6a]HH)(NC[6a]2)(O)	C(C[6a]C[6a]N[6a])(CNO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6a]2)(O)	113.1940	0.000	1	112.4305	1.166	2	112.4305	1.166	2	112.4305	1.166	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:2:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:C-3:N-3:	C(C[6a]C[6a]N[6a])(CCN)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(CC[6a]HH)(CCH)(NHH)	C(C[6a]C[6a]N[6a])(CCN)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CCH)(NHH)	112.0390	0.000	1	112.0390	0.000	1	111.7690	0.146	2	111.7690	0.146	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:2:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:C-3:N-3:	C(C[6a]C[6a]N[6a])(CCN)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH)	C(CC[6a]HH)(CC[6a]C)(NHH)	C(C[6a]C[6a]N[6a])(CCN)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]C)(NHH)	111.4990	0.000	1	111.4990	0.000	1	111.7690	0.146	2	111.7690	0.146	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C[5]-3:C-4:	C(C[6a]C[6a]2)(CC[5]2)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[5]N[5]O[5])2(CC[6a]HH)	C(C[6a]C[6a]2)(CC[5]2)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[5]N[5]O[5])2(CC[6a]HH)	114.4708	1.891	5	114.4708	3.575	5	114.4708	3.575	5	115.3304	2.795	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C[6]-3:C-4:	C(C[6a]C[6a]2)(CC[5]C[6])(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[5]N[5]S[5])(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]2)(CC[5]C[6])(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[5]N[5]S[5])(C[6]C[6]N[6])(CC[6a]HH)	116.0975	1.155	2	116.0975	1.333	2	116.0975	1.333	2	115.3304	2.795	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[5]-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C[5])(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]HH)	C(C[6a]C[6a]2)(CC[6a]C[5])(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]HH)	116.0212	1.358	4	116.0212	1.845	4	116.0212	1.845	4	115.3304	2.795	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:Br-1:Br-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(Br)2	C[6a](C[6a]C[6a]H)2(CBr2C)	C(C[6a]C[6a]2)(CC[6a]Br2)(O)	C(C[6a]C[6a]2)(CC[6a]O)(Br)2	C[6a](C[6a]C[6a]H)2(CBr2C){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]Br2)(O)	115.3590	0.000	1	115.3590	0.000	1	115.3590	0.000	1	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CClCH)	C(C[6a]C[6a]2)(CC[6a]ClH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CClCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]ClH)(O)	113.0240	0.000	1	113.0240	0.000	1	113.0240	0.000	1	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(F)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCFF)	C(N[6]C[6]2)(CC[6a]FF)(O)	C(C[6a]C[6a]2)(CN[6]O)(F)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCFF){1|C<3>,1|H<1>,1|O<2>}	C(N[6]C[6]2)(CC[6a]FF)(O)	116.6690	0.000	1	116.6690	0.000	1	116.6690	0.000	1	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(F)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCFH)	C(C[6a]C[6a]2)(CC[6a]FH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(F)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCFH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]FH)(O)	114.1490	1.260	2	114.1490	1.588	2	114.1490	1.588	2	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(F)(H)	C[6a](C[6a]C[6a]H)2(CCFH)	C(N[5]C[5]2)(CC[6a]FH)(O)	C(C[6a]C[6a]2)(CN[5]O)(F)(H)	C[6a](C[6a]C[6a]H)2(CCFH){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]FH)(O)	110.7720	0.000	1	110.7720	0.000	1	110.7720	0.000	1	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[5a,6a]C[6a])(CC[6a]O)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[5a,6a]C[6a])(CC[6a]O)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(CCHH){1|N<3>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HH)(O)	114.2590	0.000	1	114.2590	0.000	1	114.2590	0.000	1	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[5]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[5]Se[5]C[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[5]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[5]Se[5]C[5])(CC[6a]HH)(H)	113.2980	0.000	1	113.2980	0.000	1	113.2980	0.000	1	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(O)	110.5260	0.976	2	110.5260	0.952	2	111.4228	0.969	5	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(C[5a]N[5a]S[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>}	C(C[5a]N[5a]S[5a])(CC[6a]HH)(O)	111.7350	0.000	1	111.7350	0.000	1	111.4228	0.969	5	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[5a]C[5a]S[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]HH)(O)	112.1635	0.346	2	112.1635	0.120	2	111.4228	0.969	5	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6]H)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6]C[6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6]H)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(C[6]C[6]2)(CC[6a]HH)(H)	114.2250	0.000	1	114.2250	0.000	1	113.7817	3.189	3	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6]C[5a,6]C[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6]C[5a,6]C[6])(CC[6a]HH)(H)	115.3040	0.000	1	115.3040	0.000	1	113.7817	3.189	3	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6]C[6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6]H)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6]C[6]2)(CC[6a]HH)(H)	111.8160	0.000	1	111.8160	0.000	1	113.7817	3.189	3	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6]C[6]2)(CC[6a]HH)(O)	114.2460	0.000	1	114.2460	0.000	1	114.2460	0.000	1	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(C[6a]C[6a]2)(CC[6a]HH)(O)	114.4340	0.000	1	114.4340	0.000	1	114.5723	2.533	35	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(CC[6a]HH)(O)	114.3140	0.000	1	114.3140	0.000	1	114.5723	2.533	35	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a,6a]I)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a,6a]I)(C[6a]C[6a]H)(CCHH){1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(CC[6a]HH)(O)	112.4000	0.000	1	112.4000	0.000	1	114.5723	2.533	35	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|S<2>}	C(C[6a]C[6a]2)(CC[6a]HH)(O)	113.7880	0.000	1	115.0847	4.525	6	114.5723	2.533	35	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HH)(O)	115.3440	2.270	5	115.0847	4.525	6	114.5723	2.533	35	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HH)(O)	114.2880	0.000	1	114.2880	0.000	1	114.5723	2.533	35	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|F<1>}	C(C[6a]C[6a]2)(CC[6a]HH)(O)	112.8860	0.000	1	114.5921	2.512	21	114.5723	2.533	35	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HH)(O)	114.6774	1.576	20	114.5921	2.512	21	114.5723	2.533	35	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CCHH){1|C<2>,5|C<3>}	C(C[6a]C[6a]2)(CC[6a]HH)(O)	112.5390	0.000	1	112.5390	0.000	1	114.5723	2.533	35	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]C)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]C)(CCHH){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[6a]HH)(O)	116.1670	0.000	1	116.1670	0.000	1	114.5723	2.533	35	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<2>,2|C<3>}	C(C[6a]C[6a]2)(CC[6a]HH)(O)	114.4730	0.290	2	114.4730	0.084	2	114.5723	2.533	35	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N-3:C-4:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(NB[5x3,5x5,20x6]H)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(NB[5x3,5x5,20x6]H)(CC[6a]HH)(O)	110.9190	0.000	1	110.9190	0.000	1	110.9190	0.000	1	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(N[5]C[5]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|Br<1>,1|C<3>,1|H<1>}	C(N[5]C[5]2)(CC[6a]HH)(O)	111.5990	0.000	1	110.3440	3.150	2	111.2187	3.815	9	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(N[5]C[5]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]HH)(O)	109.0890	0.000	1	110.3440	3.150	2	111.2187	3.815	9	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[5,6a]H)(CCHH)	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5]O)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[5,6a]H)(CCHH){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	108.7320	0.000	1	108.7320	0.000	1	111.2187	3.815	9	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5]O)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	109.0230	0.000	1	109.0230	0.000	1	111.2187	3.815	9	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	114.0350	0.000	1	114.0350	0.000	1	111.2187	3.815	9	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(N[5]C[5,6a]C[5])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(N[5]C[5,6a]C[5])(CC[6a]HH)(O)	110.4920	0.000	1	110.4920	0.000	1	111.2187	3.815	9	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(N[5]C[5]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]HH)(O)	112.6115	0.274	2	112.6115	0.075	2	111.2187	3.815	9	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(N[5]N[5]S[5])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(N[5]N[5]S[5])(CC[6a]HH)(O)	112.7750	0.000	1	112.7750	0.000	1	111.2187	3.815	9	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(O)	110.7020	0.000	1	110.7020	0.000	1	111.2835	0.676	2	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(N[5a]C[5a]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(N[5a]C[5a]2)(CC[6a]HH)(O)	111.8650	0.000	1	111.8650	0.000	1	111.2835	0.676	2	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6,6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6,6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(N[6,6]C[3x6]C[6,6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6,6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Cl<1>,1|C<3>,1|H<1>}	C(N[6,6]C[3x6]C[6,6])(CC[6a]HH)(O)	112.8080	0.925	2	112.8080	0.855	2	112.8080	0.855	2	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH)	C(N[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(N[6]C[6]2)(CC[6a]HH)(O)	112.8315	4.332	2	112.8315	18.770	2	113.0941	3.234	11	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH)	C(N[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH){1|C<4>,2|C<3>,3|H<1>}	C(N[6]C[6]2)(CC[6a]HH)(O)	112.7220	0.000	1	112.7220	0.000	1	113.0941	3.234	11	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(N[6]C[6,6]C[6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Cl<1>,1|C<3>,1|H<1>}	C(N[6]C[6,6]C[6])(CC[6a]HH)(O)	113.5990	0.584	2	113.5990	0.341	2	113.0941	3.234	11	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(N[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(N[6]C[6]2)(CC[6a]HH)(O)	113.0667	0.936	3	113.6038	1.015	5	113.0941	3.234	11	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(N[6]C[6]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Cl<1>,1|C<3>,1|H<1>}	C(N[6]C[6]2)(CC[6a]HH)(O)	114.4095	0.380	2	113.6038	1.015	5	113.0941	3.234	11	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(N[6]C[6]O[6])(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CN[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(N[6]C[6]O[6])(CC[6a]HH)(O)	110.4330	0.000	1	110.4330	0.000	1	113.0941	3.234	11	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:S-1:	C(C[6a]C[6a]2)(CN[6]S)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(N[6]C[6]2)(CC[6a]HH)(S)	C(C[6a]C[6a]2)(CN[6]S)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(N[6]C[6]2)(CC[6a]HH)(S)	115.5270	0.905	2	115.5270	0.819	2	115.5270	0.819	2	113.5389	4.136	79	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[5,6a]C[6a])(CC[6a]N)(H)2	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a])	C(C[6a]C[5,6a]C[6a])(CC[6a]N)(H)2	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>,2|C<4>}	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a])	109.7210	0.000	1	109.7210	0.000	1	109.7210	0.000	1	112.8138	4.463	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a,6a]C[6a])(CC[6a]N)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	C(C[6a]C[6a,6a]C[6a])(CC[6a]N)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCHH){2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	114.7510	0.000	1	114.7510	0.000	1	114.7510	0.000	1	112.8138	4.463	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:O-2:	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[5a]C[5a]2)(CC[6a]HH)(OIr)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[5a]C[5a]2)(CC[6a]HH)(OIr)	110.8020	1.263	2	110.8020	1.595	2	110.3038	0.873	4	112.8138	4.463	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:O-2:	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[5a]C[5a]2)(CC[6a]HH)(ORh)	C(C[6a]C[6a]2)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[5a]C[5a]2)(CC[6a]HH)(ORh)	109.8055	0.177	2	109.8055	0.032	2	110.3038	0.873	4	112.8138	4.463	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(NC[5a])	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH){1|O<2>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HH)(NC[5a])	111.7850	0.000	1	111.7850	0.000	1	113.8539	1.733	7	112.8138	4.463	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a])	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a])	115.0595	1.077	2	115.0595	1.160	2	113.8539	1.733	7	112.8138	4.463	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	113.8065	0.661	2	114.0773	0.439	3	113.8539	1.733	7	112.8138	4.463	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	114.6190	0.000	1	114.0773	0.439	3	113.8539	1.733	7	112.8138	4.463	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HH)(NO)	112.8410	0.000	1	112.8410	0.000	1	113.8539	1.733	7	112.8138	4.463	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:N-2:	C(C[6a]C[6a]2)(CN[5]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(N[5]C[5]2)(CC[6a]HH)(NC[6a])	C(C[6a]C[6a]2)(CN[5]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]HH)(NC[6a])	112.8050	0.000	1	112.8050	0.000	1	112.8050	0.000	1	112.8138	4.463	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:N-2:	C(C[6a]C[6a]2)(CN[6]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(N[6]C[6]2)(CC[6a]HH)(NC[5a])	C(C[6a]C[6a]2)(CN[6]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(N[6]C[6]2)(CC[6a]HH)(NC[5a])	114.5160	0.000	1	114.5160	0.000	1	114.7760	0.135	2	112.8138	4.463	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:N-2:	C(C[6a]C[6a]2)(CN[6]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(N[6]C[6]2)(CC[6a]HH)(NC[6a])	C(C[6a]C[6a]2)(CN[6]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(N[6]C[6]2)(CC[6a]HH)(NC[6a])	115.0360	0.000	1	115.0360	0.000	1	114.7760	0.135	2	112.8138	4.463	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[5]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[5]C[5]2)(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(CC[5]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[5]C[5]2)(CC[6a]HH)(COO)	112.4450	1.556	2	112.4450	2.420	2	112.4450	2.420	2	114.1162	2.226	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:N-3:	C(C[6a]C[6a]2)(CC[5]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[5]C[5]2)(CC[6a]HH)(NC[6a]H)	C(C[6a]C[6a]2)(CC[5]N)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[5]C[5]2)(CC[6a]HH)(NC[6a]H)	112.7540	0.554	2	112.7540	0.307	2	112.7540	0.307	2	114.1162	2.226	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[5a]C)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH)	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CC[5a]C)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	113.6330	0.000	1	113.6330	0.000	1	113.2060	0.280	3	114.1162	2.226	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[5a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CCH)	C(C[6a]C[6a]2)(CC[5a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CCH)	112.9925	0.535	2	112.9925	0.287	2	113.2060	0.280	3	114.1162	2.226	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	112.9785	0.562	2	112.9785	0.316	2	114.9633	1.735	8	114.1162	2.226	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6]C[6]2)(CC[6a]HH)(CC[6a]H)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6]C[6]2)(CC[6a]HH)(CC[6a]H)	116.1285	0.272	2	116.1285	0.074	2	114.9633	1.735	8	114.1162	2.226	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6]C[6]O[6])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6]C[6]O[6])(CC[6a]HH)(CCO)	115.6865	0.282	2	115.6865	0.080	2	114.9633	1.735	8	114.1162	2.226	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6]C[6]O[6])(CC[6a]HH)(COO)	114.9660	0.000	1	114.9660	0.000	1	114.9633	1.735	8	114.1162	2.226	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6]N[5,6]C[6])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6]N[5,6]C[6])(CC[6a]HH)(CCO)	115.1530	0.000	1	115.1530	0.000	1	114.9633	1.735	8	114.1162	2.226	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCH)	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HH)(CCH)	113.3480	0.000	1	113.3480	0.000	1	114.7900	1.763	3	114.1162	2.226	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]C)	115.9620	0.000	1	115.9620	0.000	1	114.7900	1.763	3	114.1162	2.226	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[5a,6a]H)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HH)(CHH)	C(C[6a]C[6a]2)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[5a,6a]H)(CCHH){4|C<3>}	C(C[6a]C[6a]2)(CC[6a]HH)(CHH)	115.0600	0.000	1	115.0600	0.000	1	114.7900	1.763	3	114.1162	2.226	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(O)2	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	C(CC[6a]HH)(O)2	114.0578	0.947	6	114.0578	0.896	6	114.0578	0.896	6	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CHH)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CHH)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(H)2	96.4992	0.000	1	96.4992	0.000	1	104.7028	131.319	3	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CHH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(H)2	108.8047	12.716	2	108.8047	161.689	2	104.7028	131.319	3	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CHO)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHH)	C(CC[6a]HH)(H)(O)	C(C[6a]C[6a]2)(CHO)(H)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCHH){1|H<1>,6|C<3>}	C(CC[6a]HH)(H)(O)	114.5380	0.000	1	114.5380	0.000	1	114.5380	0.000	1	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(O)2	115.2090	0.000	1	115.2090	0.000	1	113.8196	6.296	88	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(O)2	115.5310	0.665	2	115.5310	0.442	2	113.8196	6.296	88	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(O)2	114.3860	1.062	3	114.3860	1.128	3	113.8196	6.296	88	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|C<4>}	C(CC[6a]HH)(O)2	116.4080	1.651	6	116.4080	2.727	6	113.8196	6.296	88	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(O)2	114.3013	0.909	3	114.3013	0.826	3	113.8196	6.296	88	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(O)2	109.7530	0.000	1	109.7530	0.000	1	113.8196	6.296	88	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(O)2	114.2533	2.244	24	114.2533	5.034	24	113.8196	6.296	88	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|C<4>,1|S<2>}	C(CC[6a]HH)(O)2	114.1210	0.000	1	114.1210	0.000	1	113.8196	6.296	88	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Br<1>,1|C<3>,1|H<1>}	C(CC[6a]HH)(O)2	116.7410	0.000	1	113.1785	7.041	47	113.8196	6.296	88	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HH)(O)2	113.2107	4.001	3	113.1785	7.041	47	113.8196	6.296	88	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|F<1>,1|H<1>}	C(CC[6a]HH)(O)2	117.0845	1.395	2	113.1785	7.041	47	113.8196	6.296	88	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]HH)(O)2	112.7610	0.000	1	113.1785	7.041	47	113.8196	6.296	88	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(O)2	112.6153	2.334	37	113.1785	7.041	47	113.8196	6.296	88	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Cl<1>,1|C<3>,1|H<1>}	C(CC[6a]HH)(O)2	116.4403	1.836	3	113.1785	7.041	47	113.8196	6.296	88	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:H-1:O-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(H)(O)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(O)2	C(C[6a]C[6a]2)(COO)(H)(O)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(O)2	110.8885	0.148	4	110.8885	0.022	4	110.8885	0.022	4	113.4576	10.754	102	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	C(CC[6a]BrH)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	C(CC[6a]BrH)(OC[6])(O)	112.2780	0.000	1	112.2780	0.000	1	112.2780	0.000	1	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:F-1:F-1:	C[5a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[5a,6a]C[6a])(COO)(F)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCFF)	C(CC[6a]FF)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(COO)(F)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCFF){1|H<1>,1|N<3>,3|C<3>}	C(CC[6a]FF)(OC)(O)	120.1910	0.000	1	120.1910	0.000	1	116.8815	21.906	2	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:F-1:F-1:	C[5a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[5a,6a]C[6a])(COO)(F)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCFF)	C(CC[6a]FF)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(COO)(F)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCFF){2|H<1>,3|C<3>}	C(CC[6a]FF)(OC)(O)	113.5720	0.000	1	113.5720	0.000	1	116.8815	21.906	2	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:H-1:	C(C[6a]C[6a]2)(CHN)(F)2	C[6a](C[6a]C[6a]H)2(CCFF)	C(CC[6a]FF)(NN)(H)	C(C[6a]C[6a]2)(CHN)(F)2	C[6a](C[6a]C[6a]H)2(CCFF){1|C<3>,2|H<1>}	C(CC[6a]FF)(NN)(H)	116.9420	0.000	1	116.9420	0.000	1	116.9420	0.000	1	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(F)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCFF)	C(CC[6a]FF)(OC)(O)	C(C[6a]C[6a]2)(COO)(F)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCFF){1|C<3>,1|C<4>,1|I<1>}	C(CC[6a]FF)(OC)(O)	117.1425	1.297	4	117.0811	1.430	9	116.6649	3.003	10	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(F)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCFF)	C(CC[6a]FF)(OC)(O)	C(C[6a]C[6a]2)(COO)(F)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCFF){1|C<3>,2|H<1>}	C(CC[6a]FF)(OC)(O)	117.0320	1.262	5	117.0811	1.430	9	116.6649	3.003	10	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(F)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCFF)	C(CC[6a]FF)(OH)(O)	C(C[6a]C[6a]2)(COO)(F)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCFF){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]FF)(OH)(O)	112.9190	0.000	1	112.9190	0.000	1	116.6649	3.003	10	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(F)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCFH)	C(CC[6a]FH)(OC)(O)	C(C[6a]C[6a]2)(COO)(F)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCFH){1|C<3>,2|H<1>}	C(CC[6a]FH)(OC)(O)	117.5380	0.000	1	117.5380	0.000	1	115.6880	6.845	2	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCFH)	C(CC[6a]FH)(OC)(O)	C(C[6a]C[6a]2)(COO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCFH){1|C<3>,2|H<1>}	C(CC[6a]FH)(OC)(O)	113.8380	0.000	1	113.8380	0.000	1	115.6880	6.845	2	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[5,6a]C[6a])(COO)(H)2	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]O[6a]O)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[5,6a]C[6a])(COO)(H)2	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]O[6a]O)(CCHH){1|O<2>,4|C<3>}	C(CC[6a]HH)(OC)(O)	115.5850	0.000	1	115.5850	0.000	1	115.5850	0.000	1	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[5a,6a]C[6a])(COO)(H)2	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]O[6a]H)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(COO)(H)2	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]O[6a]H)(CCHH){1|N<3>,3|C<3>}	C(CC[6a]HH)(OC)(O)	112.5450	0.000	1	112.5450	0.000	1	112.5450	0.000	1	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6,6a]C[6a])(COO)(H)2	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]O[6a]O)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6,6a]C[6a])(COO)(H)2	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]O[6a]O)(CCHH){1|O<2>,2|C<3>,2|H<1>}	C(CC[6a]HH)(OC)(O)	110.3340	0.000	1	110.3340	0.000	1	112.0600	2.238	3	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6,6a]C[6a])(COO)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6,6a]C[6a])(COO)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CCHH){2|C<3>,2|C<4>}	C(CC[6a]HH)(OH)(O)	112.9230	0.091	2	112.9230	0.008	2	112.0600	2.238	3	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OC[6a])(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	C(CC[6a]HH)(OC[6a])(O)	113.7390	0.025	2	113.7390	0.001	2	114.3113	1.251	23	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CCHH){1|H<1>,4|C<3>}	C(CC[6a]HH)(OC)(O)	114.2350	0.000	1	114.2350	0.000	1	114.3113	1.251	23	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<3>,3|C<3>}	C(CC[6a]HH)(OC)(O)	113.5460	0.000	1	113.7578	0.081	4	114.3113	1.251	23	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(CC[6a]HH)(OC)(O)	114.0400	0.000	1	113.7578	0.081	4	114.3113	1.251	23	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	C(CC[6a]HH)(OC)(O)	113.7225	0.340	2	113.7578	0.081	4	114.3113	1.251	23	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OCo)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	C(CC[6a]HH)(OCo)(O)	115.1040	0.000	1	115.1040	0.000	1	114.3113	1.251	23	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(CC[6a]HH)(OH)(O)	113.5790	0.000	1	114.4553	1.936	12	114.3113	1.251	23	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	C(CC[6a]HH)(OH)(O)	114.5350	1.430	11	114.4553	1.936	12	114.3113	1.251	23	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(CCHH){1|H<1>,5|C<3>}	C(CC[6a]HH)(OC)(O)	115.2010	0.942	2	115.2010	0.887	2	114.3113	1.251	23	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]H)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(COO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]H)(CCHH){1|H<1>,3|C<3>}	C(CC[6a]HH)(OC)(O)	113.4470	0.000	1	113.4470	0.000	1	114.3113	1.251	23	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:H-1:	C(C[6a]C[6a]2)(CHN)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NC[6a])(H)	C(C[6a]C[6a]2)(CHN)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|C<4>,3|C<3>}	C(CC[6a]HH)(NC[6a])(H)	104.6640	0.000	1	104.6640	0.000	1	110.1750	23.797	3	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:H-1:	C(C[6a]C[6a]2)(CHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NN)(H)	C(C[6a]C[6a]2)(CHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NN)(H)	112.9305	1.428	2	112.9305	2.038	2	110.1750	23.797	3	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NC[6a])(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6a])(O)	114.8420	0.000	1	114.8420	0.000	1	112.6978	6.016	5	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[4])(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[4])(O)	108.5040	0.000	1	108.5040	0.000	1	112.6978	6.016	5	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[6a])(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6a])(O)	113.4815	0.647	2	113.4815	0.419	2	112.6978	6.016	5	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NC)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC)(O)	113.1800	0.000	1	113.1800	0.000	1	112.6978	6.016	5	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(OC)(O)	111.2730	0.000	1	111.2730	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(OH)(O)	113.6315	0.629	2	113.6315	0.395	2	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCHH){2|C<3>,3|O<2>}	C(CC[6a]HH)(OC)(O)	113.7970	0.000	1	113.7970	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HH)(OC)(O)	114.6675	0.961	4	114.6675	0.923	4	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHH){1|O<2>,2|C<3>}	C(CC[6a]HH)(OC)(O)	112.1510	0.000	1	112.1510	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CCHH){1|C<4>,2|C<3>}	C(CC[6a]HH)(OC)(O)	114.0075	0.002	2	114.0075	0.000	2	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(ON)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	C(CC[6a]HH)(ON)(O)	115.0490	0.000	1	115.0490	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OH)(O)	115.2340	0.000	1	115.2340	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]Br)2(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]Br)2(CCHH){2|Br<1>,1|C<3>}	C(CC[6a]HH)(OC)(O)	112.0960	0.000	1	112.0960	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]HH)(OC)(O)	114.9110	2.102	2	114.5050	2.387	6	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(OC)(O)	114.4960	0.000	1	114.5050	2.387	6	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|O<2>}	C(CC[6a]HH)(OC)(O)	114.2373	1.867	3	114.5050	2.387	6	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]HH)(OH)(O)	113.0790	0.000	1	114.2458	1.519	6	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(OH)(O)	113.4710	1.194	2	114.2458	1.519	6	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OH)(O)	116.0030	0.000	1	114.2458	1.519	6	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|O<2>}	C(CC[6a]HH)(OH)(O)	114.7255	0.245	2	114.2458	1.519	6	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OZn)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OZn)(O)	112.4790	0.000	1	112.4790	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(OH)(O)	113.7410	0.000	1	113.7410	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|C<4>}	C(CC[6a]HH)(OH)(O)	114.6687	1.862	6	114.6107	2.911	7	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OH)(O)	114.2630	0.000	1	114.6107	2.911	7	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|N<2>,2|O<2>}	C(CC[6a]HH)(OC)(O)	112.5460	0.000	1	112.5460	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(CCHH){1|C<3>,2|O<2>}	C(CC[6a]HH)(OC)(O)	117.1620	2.376	2	117.1620	5.645	2	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OH)(O)	114.6535	1.182	2	114.6677	0.699	3	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH){1|Cl<1>,1|C<3>,1|H<1>}	C(CC[6a]HH)(OH)(O)	114.6960	0.000	1	114.6677	0.699	3	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OC)(O)	112.4788	1.954	9	112.6080	3.562	10	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|N<3>}	C(CC[6a]HH)(OC)(O)	113.7710	0.000	1	112.6080	3.562	10	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(OCo)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OCo)(O)	117.3470	0.000	1	117.3470	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HH)(OH)(O)	112.4730	0.000	1	111.6669	1.594	11	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OH)(O)	111.5863	1.301	10	111.6669	1.594	11	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(ON)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(ON)(O)	112.6587	0.727	3	112.6587	0.528	3	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(OZn)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OZn)(O)	113.5850	0.000	1	113.5850	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|C<4>,1|S<2>}	C(CC[6a]HH)(OC)(O)	112.1940	0.000	1	113.2232	0.790	9	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]HH)(OC)(O)	114.3850	0.000	1	113.2232	0.790	9	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OC)(O)	113.2043	0.807	7	113.2232	0.790	9	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|C<4>,1|S<2>}	C(CC[6a]HH)(OH)(O)	113.1110	0.000	1	114.0507	1.628	3	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(OH)(O)	114.5205	1.389	2	114.0507	1.628	3	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(CCHH){2|C<3>}	C(CC[6a]HH)(OC)(O)	113.1470	0.000	1	113.1470	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OB[6a])(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OB[6a])(O)	115.2240	0.000	1	115.2240	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OC)(O)	113.2664	3.876	13	113.3477	13.958	14	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(OC)(O)	114.4050	0.000	1	113.3477	13.958	14	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OC[3,6])(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OC[3,6])(O)	114.9270	0.000	1	114.9270	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OC[5])(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OC[5])(O)	111.1970	0.908	2	111.1970	0.824	2	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OC[6])(O)	113.1400	0.000	1	113.1400	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OC[6a])(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OC[6a])(O)	118.3370	0.000	1	118.3370	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OCd)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OCd)(O)	113.6230	0.000	1	113.6230	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OCo)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OCo)(O)	114.6025	5.277	2	114.6025	27.848	2	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Br<1>,1|C<3>,1|H<1>}	C(CC[6a]HH)(OH)(O)	113.3420	0.000	1	113.3355	5.254	41	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HH)(OH)(O)	112.5797	2.103	3	113.3355	5.254	41	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]HH)(OH)(O)	115.0050	0.000	1	113.3355	5.254	41	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(OH)(O)	112.7795	2.694	4	113.3355	5.254	41	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|C<4>}	C(CC[6a]HH)(OH)(O)	112.5323	3.456	3	113.3355	5.254	41	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OH)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OH)(O)	113.5157	2.292	29	113.3355	5.254	41	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OIn)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OIn)(O)	118.9455	8.425	2	118.9455	70.984	2	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OIr)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OIr)(O)	108.3460	1.062	2	108.3460	1.128	2	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OLi)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Cl<1>,1|C<3>,1|H<1>}	C(CC[6a]HH)(OLi)(O)	115.9420	0.000	1	115.9420	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(ON)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(ON)(O)	109.1790	0.000	1	109.1790	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(ON[6])(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(ON[6])(O)	108.0040	0.000	1	108.0040	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(ONi)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(ONi)(O)	114.7065	2.699	2	114.7065	7.285	2	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OP)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OP)(O)	114.0970	0.000	1	114.0970	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OSb)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HH)(OSb)(O)	112.1205	4.778	2	112.1205	22.829	2	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OSn)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OSn)(O)	111.6350	4.064	2	111.6350	16.520	2	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CCHH){4|C<3>}	C(CC[6a]HH)(OC)(O)	111.1380	0.000	1	111.1380	0.000	1	113.4176	6.383	159	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:O-1:	C(C[6a]C[6a]2)(COS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(SFe)(O)	C(C[6a]C[6a]2)(COS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(SFe)(O)	114.2920	0.000	1	114.2920	0.000	1	114.2920	0.000	1	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:S-1:	C(C[6a]C[6a]2)(CSS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(SC)(S)	C(C[6a]C[6a]2)(CSS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(SC)(S)	111.4600	0.000	1	111.4600	0.000	1	111.4600	0.000	1	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	N[5a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]N[5a,6a]C[6a])(COO)(H)2	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]N[5a,6a]C[6a])(COO)(H)2	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,2|N<2>}	C(CC[6a]HH)(OC)(O)	111.3320	0.000	1	112.3255	1.974	2	112.3255	1.974	2	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	N[5a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]N[5a,6a]C[6a])(COO)(H)2	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OC)(O)	C(C[6a]N[5a,6a]C[6a])(COO)(H)2	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH){2|C<3>,2|N<2>}	C(CC[6a]HH)(OC)(O)	113.3190	0.000	1	112.3255	1.974	2	112.3255	1.974	2	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:H-1:H-1:	N[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]N[6a])(COO)(H)2	C[6a](N[6a]C[6a]Rh)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(ORh)(O)	C(C[6a]C[6a]N[6a])(COO)(H)2	C[6a](N[6a]C[6a]Rh)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|O<1>}	C(CC[6a]HH)(ORh)(O)	112.0955	0.453	2	112.0955	0.205	2	112.0955	0.205	2	113.6243	6.427	217	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:N-2:	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NS)2	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NS)2	112.0290	0.000	1	112.0290	0.000	1	112.0290	0.000	1	113.6925	5.431	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:O-2:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NS)(OC)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NS)(OC)	109.5760	0.000	1	109.5760	0.000	1	110.8155	3.073	2	113.6925	5.431	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:O-2:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NS)(OC)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NS)(OC)	112.0550	0.000	1	112.0550	0.000	1	110.8155	3.073	2	113.6925	5.431	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:S-2:	C(C[6a]C[6a]2)(CNS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NS)(SC)	C(C[6a]C[6a]2)(CNS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NS)(SC)	112.8790	0.000	1	112.8790	0.000	1	112.8790	0.000	1	113.6925	5.431	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-2:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(OFe)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(OFe)2	110.4505	1.439	2	110.4505	2.071	2	114.1497	5.131	18	113.6925	5.431	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-2:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(OCu)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OCu)2	113.8235	4.359	2	113.8235	19.004	2	114.1497	5.131	18	113.6925	5.431	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-2:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OCo)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OCo)2	114.9223	1.406	6	114.9223	1.976	6	114.1497	5.131	18	113.6925	5.431	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-2:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OCu)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OCu)2	115.4633	0.415	6	115.4633	0.172	6	114.1497	5.131	18	113.6925	5.431	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-2:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OMn)(ONi)	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(OMn)(ONi)	113.3170	0.000	1	113.3170	0.000	1	114.1497	5.131	18	113.6925	5.431	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-2:	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(OSm)2	C(C[6a]C[6a]2)(COO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(OSm)2	110.5160	0.000	1	110.5160	0.000	1	114.1497	5.131	18	113.6925	5.431	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:N-3:	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[6a])(NCS)	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6a])(NCS)	113.5250	0.000	1	113.5250	0.000	1	113.5250	0.000	1	113.5250	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:2:4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[6a])(CCHH)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6a])(CCHH)	110.9503	0.999	3	110.9503	0.998	3	110.9503	0.998	3	110.9503	0.998	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:Br-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(CCO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH)	C(CC[6a]BrH)(CNO)(O)	C(C[6a]C[6a]2)(CCO)(Br)(H)	C[6a](C[6a]C[6a]H)2(CBrCH){1|C<3>,2|H<1>}	C(CC[6a]BrH)(CNO)(O)	118.6790	0.000	1	118.6790	0.000	1	118.6790	0.000	1	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(CCO)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CClCH)	C(CC[6a]ClH)(CNO)(O)	C(C[6a]C[6a]2)(CCO)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CClCH){1|C<3>,2|H<1>}	C(CC[6a]ClH)(CNO)(O)	113.2640	1.223	4	113.2640	1.495	4	113.2640	1.495	4	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CClCH)	C(CC[6a]ClH)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CNO)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CClCH){1|C<3>,2|H<1>}	C(CC[6a]ClH)(NC[6a]C)(O)	111.7910	0.000	1	111.7910	0.000	1	111.5148	0.071	5	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CClCH)	C(CC[6a]ClH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(Cl)(H)	C[6a](C[6a]C[6a]H)2(CClCH){1|C<3>,2|H<1>}	C(CC[6a]ClH)(NC[6a]H)(O)	111.4458	0.252	4	111.4458	0.063	4	111.5148	0.071	5	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(F)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCFF)	C(CC[6a]FF)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(F)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCFF){1|C<3>,2|H<1>}	C(CC[6a]FF)(NC[6a]H)(O)	116.1155	0.921	2	116.1155	0.849	2	116.1155	0.849	2	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCFH)	C(CC[6a]FH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCFH){1|C<3>,2|H<1>}	C(CC[6a]FH)(NC[6a]H)(O)	113.0580	0.000	1	113.0580	0.000	1	112.5960	0.427	2	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:F-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCFH)	C(CC[6a]FH)(NHS)(O)	C(C[6a]C[6a]2)(CNO)(F)(H)	C[6a](C[6a]C[6a]H)2(CCFH){1|C<3>,2|H<1>}	C(CC[6a]FH)(NHS)(O)	112.1340	0.000	1	112.1340	0.000	1	112.5960	0.427	2	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[5,6,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[5,6,6a]C[6a])(CCH)(H)2	C[6a](C[5,6,6a]C[5,6,6a]C[5,5,6])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5,6,6a]C[6a])(CCH)(H)2	C[6a](C[5,6,6a]C[5,6,6a]C[5,5,6])(C[6a]C[6a]H)(CCHH){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C(CC[6a]HH)(CCC)(H)	113.2475	0.924	2	113.2475	0.854	2	113.2475	0.854	2	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[5,6a]C[6a])(CCH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHH){1|N<3>,2|H<1>,3|C<3>}	C(CC[6a]HH)(CCC)(H)	110.3635	0.213	2	111.0800	1.563	3	111.0800	1.563	3	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[5,6a]C[6a])(CCH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHH){1|O<2>,2|H<1>,3|C<3>}	C(CC[6a]HH)(CCC)(H)	112.5130	0.000	1	111.0800	1.563	3	111.0800	1.563	3	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[5,6a]C[6a])(CNO)(H)2	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[5,6a]O)(CCHH)	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[5,6a]C[6a])(CNO)(H)2	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[5,6a]O)(CCHH){2|C<3>,2|C<4>}	C(CC[6a]HH)(NCH)(O)	111.4600	0.000	1	111.4600	0.000	1	111.4600	0.000	1	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[5a,6a]C[6a])(CCH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|P<4>,3|C<3>}	C(CC[6a]HH)(CCC)(H)	109.9510	0.000	1	109.9510	0.000	1	111.7245	6.291	2	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[5a,6a]C[6a])(CCH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(CCHH){1|H<1>,4|C<3>}	C(CC[6a]HH)(CCC)(H)	113.4980	0.000	1	113.4980	0.000	1	111.7245	6.291	2	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C[6a](C[6,6a]C[6,6,6a]O[6])(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C[6a](C[6,6a]C[6,6,6a]O[6])(C[6a]C[6a]O)(CCHH){2|C<3>,2|C<4>}	C(CC[6a]HH)(CCC)(H)	113.5390	0.000	1	113.5390	0.000	1	111.9548	1.003	12	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6,6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6,6a]O)(CCHH){1|C<4>,3|C<3>}	C(CC[6a]HH)(CCC)(H)	111.0550	0.000	1	111.0550	0.000	1	111.9548	1.003	12	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a,6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a,6a]O)(CCHH){1|C<4>,3|C<3>}	C(CC[6a]HH)(CCC)(H)	111.3660	0.712	6	111.3660	0.507	6	111.9548	1.003	12	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]HH)(CC[6a]H)(H)	112.0500	0.000	1	112.0500	0.000	1	111.9548	1.003	12	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,2|C<4>}	C(CC[6a]HH)(CCC)(H)	112.6970	0.000	1	112.8727	0.280	3	111.9548	1.003	12	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]HH)(CCC)(H)	112.4540	0.000	1	112.8727	0.280	3	111.9548	1.003	12	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]O)(CCHH){2|C<3>,2|C<4>}	C(CC[6a]HH)(CCC)(H)	113.4670	0.000	1	112.8727	0.280	3	111.9548	1.003	12	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6,6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6,6a])(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6,6a]C[6,6a]O[6])(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6,6a])(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6,6a]C[6,6a]O[6])(CCHH){1|C<4>,4|C<3>}	C(CC[6a]HH)(CCC)(H)	112.7353	0.382	3	112.7353	0.146	3	112.7353	0.146	3	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:Br-1:	C(C[6a]C[6a,6a]C[6a])(CBrC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(CCHH)	C(CC[6a]HH)(CHH)(Br)	C(C[6a]C[6a,6a]C[6a])(CBrC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(CCHH){1|H<1>,5|C<3>}	C(CC[6a]HH)(CHH)(Br)	114.0390	0.000	1	114.0390	0.000	1	114.0390	0.000	1	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH){2|H<1>,3|C<3>}	C(CC[6a]HH)(CCC)(H)	112.5750	0.000	1	112.5750	0.000	1	112.1555	3.691	22	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]H)(H)	115.8580	0.000	1	115.8580	0.000	1	112.1555	3.691	22	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCHH){1|O<1>,2|C<3>,2|O<2>}	C(CC[6a]HH)(CCC)(H)	111.8658	2.301	5	111.6563	4.497	6	112.1555	3.691	22	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCHH){2|H<1>,3|C<3>}	C(CC[6a]HH)(CCC)(H)	110.6090	0.000	1	111.6563	4.497	6	112.1555	3.691	22	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CCHH){1|C<4>,3|C<3>}	C(CC[6a]HH)(CHH)(H)	116.3050	0.000	1	116.3050	0.000	1	112.1555	3.691	22	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(CCHH){1|C<4>,1|H<1>,3|C<3>}	C(CC[6a]HH)(CCC)(H)	115.4140	0.000	1	115.4140	0.000	1	112.1555	3.691	22	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CCHH){1|H<1>,3|C<3>}	C(CC[6a]HH)(CCC)(H)	111.4442	0.722	12	111.4442	0.522	12	112.1555	3.691	22	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	C(CC[6a]HH)(NCH)(O)	110.1835	3.678	2	110.1835	13.525	2	112.2418	5.304	11	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	C(CC[6a]HH)(NCH)(O)	113.5720	0.000	1	113.5720	0.000	1	112.2418	5.304	11	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NC[5a]H)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	C(CC[6a]HH)(NC[5a]H)(O)	108.2490	0.000	1	108.2490	0.000	1	112.2418	5.304	11	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NC[6a]H)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	C(CC[6a]HH)(NC[6a]H)(O)	113.2103	1.062	7	113.2103	1.128	7	112.2418	5.304	11	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:Cl-1:	C(C[6a]C[6a]2)(CClC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CCH)(Cl)	C(C[6a]C[6a]2)(CClC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CCH)(Cl)	114.9590	0.000	1	114.9590	0.000	1	114.9590	0.000	1	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HH)(CHH)(H)	116.2010	0.000	1	116.2010	0.000	1	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]O)(CCHH){1|C<4>,2|C<3>}	C(CC[6a]HH)(CCC)(H)	111.8610	0.000	1	111.8610	0.000	1	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[5a,6a]C[5])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CC[5]C)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[5a,6a]C[5])(C[6a]C[6a]H)(CCHH){1|C<2>,1|H<1>,4|C<3>}	C(CC[6a]HH)(CC[5]C)(H)	114.2430	0.465	2	114.2430	0.216	2	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]C)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]HH)(CCC)(H)	112.8200	0.000	1	112.8200	0.000	1	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCHH){1|O<2>,2|C<3>}	C(CC[6a]HH)(CHH)(H)	112.4980	0.000	1	112.4980	0.000	1	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]O)(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(CCC)(H)	111.9010	0.454	2	111.9010	0.206	2	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(CC[6a]H)(H)	114.2720	0.000	1	114.2720	0.000	1	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(CCHH){3|C<3>}	C(CC[6a]HH)(CCH)(H)	114.0483	0.350	3	114.0483	0.122	3	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(CCHH){3|C<3>}	C(CC[6a]HH)(CHH)(H)	112.5420	1.590	2	112.5420	2.527	2	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6,6a]H)(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6,6a]H)(CCHH){3|C<3>}	C(CC[6a]HH)(CHH)(H)	113.7910	0.000	1	113.7910	0.000	1	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(CCHH){1|C<4>,2|C<3>}	C(CC[6a]HH)(CCC)(H)	113.5110	0.578	4	113.1859	1.141	11	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(CCC)(H)	112.8508	1.317	5	113.1859	1.141	11	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(CCHH){3|C<3>}	C(CC[6a]HH)(CCC)(H)	113.3735	1.556	2	113.1859	1.141	11	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(CCHH){1|C<2>,1|H<1>,3|C<3>}	C(CC[6a]HH)(CHH)(H)	115.1940	0.122	2	115.1940	0.015	2	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(CCH)(H)	112.7950	1.259	4	112.7950	1.585	4	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]C)(H)	112.5140	0.000	1	112.5140	0.000	1	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(CHH)(H)	114.8830	0.000	1	114.8830	0.000	1	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH){1|C<3>,2|O<2>}	C(CC[6a]HH)(CCC)(H)	113.1750	0.000	1	113.2315	0.006	2	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(CCC)(H)	113.2880	0.000	1	113.2315	0.006	2	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(CHH)(H)	114.0800	0.132	2	114.0800	0.017	2	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C(CC[6a]HH)(CC[6a]H)(H)	114.3870	0.000	1	114.3870	0.000	1	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C(CC[6a]HH)(CHH)(H)	116.3925	1.752	2	116.3925	3.068	2	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|Br<1>,1|C<3>,1|H<1>}	C(CC[6a]HH)(CCH)(H)	113.9840	0.000	1	112.3222	5.338	6	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(CCH)(H)	112.7230	0.000	1	112.3222	5.338	6	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CCH)(H)	111.8065	2.751	4	112.3222	5.338	6	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]H)(H)	114.5190	0.000	1	114.5190	0.000	1	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(CHH)(H)	111.9080	0.000	1	113.9010	4.280	3	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|C<4>}	C(CC[6a]HH)(CHH)(H)	114.8975	1.613	2	113.9010	4.280	3	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]HH)(CCC)(H)	113.2070	0.000	1	112.5788	9.249	6	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|C<4>}	C(CC[6a]HH)(CCC)(H)	112.4220	0.796	2	112.5788	9.249	6	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(CCC)(H)	112.4740	4.750	3	112.5788	9.249	6	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(CCH)(H)	112.8880	0.000	1	112.8880	0.000	1	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|S<2>}	C(CC[6a]HH)(CHH)(H)	113.7160	0.000	1	114.0310	1.146	9	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CHH)(H)	114.1795	1.770	2	114.0310	1.146	9	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<4>,2|C<3>}	C(CC[6a]HH)(CHH)(H)	114.2925	1.300	2	114.0310	1.146	9	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(CHH)(H)	113.9048	1.155	4	114.0310	1.146	9	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	C(CC[6a]HH)(CC[6a]N)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HH)(CC[6a]N)(H)	114.1000	0.000	1	114.1000	0.000	1	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HH)(CCH)(H)	112.0167	3.750	3	113.6673	4.147	15	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(CCH)(H)	113.4245	1.999	4	113.6673	4.147	15	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CCH)(H)	114.4514	0.918	7	113.6673	4.147	15	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|O<2>,2|C<3>}	C(CC[6a]HH)(CCH)(H)	114.1010	0.000	1	113.6673	4.147	15	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CC[5a]I)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[5a]I)(H)	114.5270	0.000	1	114.5270	0.000	1	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]C)(H)	112.3670	0.757	3	112.3670	0.573	3	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]H)(H)	116.1200	0.434	2	116.1200	0.188	2	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]O)(H)	115.4260	0.000	1	115.4260	0.000	1	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|O<2>}	C(CC[6a]HH)(CHH)(H)	112.1995	2.251	2	112.9912	16.870	45	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(CHH)(H)	113.7602	1.715	25	112.9912	16.870	45	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|C<4>}	C(CC[6a]HH)(CHH)(H)	113.9466	1.315	7	112.9912	16.870	45	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CHH)(H)	114.4920	0.000	1	112.9912	16.870	45	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|O<2>}	C(CC[6a]HH)(CHH)(H)	112.7120	0.000	1	112.9912	16.870	45	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(CHH)(H)	105.2975	11.156	4	112.9912	16.870	45	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|O<2>,2|C<3>}	C(CC[6a]HH)(CHH)(H)	114.3697	2.136	4	112.9912	16.870	45	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|O<3>,2|C<3>}	C(CC[6a]HH)(CHH)(H)	112.7020	0.000	1	112.9912	16.870	45	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CC[5]H)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[5]H)(H)	112.0310	0.000	1	112.0310	0.000	1	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]O)2(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]O)2(CCHH){1|C<4>,2|C<3>}	C(CC[6a]HH)(CCC)(H)	110.4340	0.000	1	112.2800	6.815	2	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]O)2(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]O)2(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(CCC)(H)	114.1260	0.000	1	112.2800	6.815	2	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CCHH)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CCHH){4|C<3>}	C(CC[6a]HH)(CCC)(H)	111.8885	0.750	2	111.8885	0.563	2	113.3210	7.423	140	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CCH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(CCH)(O)	112.8370	0.000	1	112.8370	0.000	1	113.6366	2.154	7	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(CCHH)	C(CC[6a]HH)(CCH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(CCHH){1|C<3>,2|O<2>}	C(CC[6a]HH)(CCH)(O)	111.3150	0.000	1	111.3150	0.000	1	113.6366	2.154	7	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(CC[6a]O)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]O)(O)	114.5880	0.000	1	114.5880	0.000	1	113.6366	2.154	7	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CCC)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CCC)(O)	112.4520	0.000	1	112.4520	0.000	1	113.6366	2.154	7	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]C)(O)	114.7547	0.645	3	114.7547	0.417	3	113.6366	2.154	7	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:H-1:	C(C[6a]C[6a]2)(CHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]2)(CHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NCC)(H)	115.4840	0.629	5	115.4840	0.395	5	114.2887	8.889	6	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:H-1:	C(C[6a]C[6a]2)(CHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NCuH)(H)	C(C[6a]C[6a]2)(CHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NCuH)(H)	108.3120	0.000	1	108.3120	0.000	1	114.2887	8.889	6	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]Br)(CCHH)	C(CC[6a]HH)(NHH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]Br)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(NHH)(O)	114.5360	0.000	1	114.5360	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CCHH)	C(CC[6a]HH)(NHN)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(NHN)(O)	109.2290	0.000	1	109.2290	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(NCH)(O)	112.1880	0.642	2	112.1880	0.412	2	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NCO)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	C(CC[6a]HH)(NCO)(O)	111.0440	0.000	1	111.0440	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){2|H<1>,3|C<3>}	C(CC[6a]HH)(NC[6a]C)(O)	106.9695	0.073	2	106.9695	0.005	2	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]2)2(CCHH)	C(CC[6a]HH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]2)2(CCHH){2|H<1>,5|C<3>}	C(CC[6a]HH)(NC[6a]H)(O)	113.1840	0.000	1	113.1840	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NCC)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(NCC)(O)	113.4453	2.788	6	111.8579	10.781	12	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NCC)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NCC)(O)	110.2705	3.146	6	111.8579	10.781	12	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NCH)(O)	111.5596	2.487	5	111.5596	6.187	5	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NCS)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NCS)(O)	111.8533	0.265	3	111.8533	0.070	3	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NC[5a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[5a]H)(O)	112.8090	0.000	1	112.8090	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6a]H)(O)	116.8380	0.000	1	116.8380	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NHH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NHH)(O)	113.6210	0.245	2	113.6210	0.060	2	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NHN)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(NHN)(O)	107.8270	0.000	1	107.9020	0.011	2	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NHN)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NHN)(O)	107.9770	0.000	1	107.9020	0.011	2	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(CC[6a]HH)(NC[5a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[5a]H)(O)	111.5780	0.000	1	111.5780	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)2(CCHH)	C(CC[6a]HH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6a]H)(O)	110.7570	0.000	1	110.7570	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NN[5]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CCHH){1|H<1>,1|N<3>,2|C<3>,2|O<2>}	C(CC[6a]HH)(NN[5]H)(O)	106.1910	0.000	1	106.1910	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NCS)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CCHH){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C(CC[6a]HH)(NCS)(O)	114.3520	0.000	1	114.3520	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NC[5a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[5a]H)(O)	112.3515	0.981	2	112.3515	0.962	2	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6a]H)(O)	111.9680	0.235	2	111.9680	0.055	2	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]Cl)2(CCHH)	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]Cl)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NCH)(O)	113.3510	1.827	2	113.3510	3.339	2	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]Cl)2(CCHH)	C(CC[6a]HH)(NC[5a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]Cl)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[5a]H)(O)	112.4270	2.929	2	112.4270	8.578	2	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NC[5a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[5a]H)(O)	113.5170	0.000	1	113.5170	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH)	C(CC[6a]HH)(NHN)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NHN)(O)	113.0750	0.000	1	113.0750	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(NCC)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]HH)(NCC)(O)	110.0180	0.000	1	110.0180	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(NCH)(O)	113.2060	0.000	1	113.2060	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	C(CC[6a]HH)(NC[5a]S)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[5a]S)(O)	114.3280	0.000	1	114.3280	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NCC)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NCC)(O)	113.4198	1.706	5	113.4198	2.911	5	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(NCH)(O)	113.4470	6.549	2	112.6256	7.252	14	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|F<1>}	C(CC[6a]HH)(NCH)(O)	110.4920	0.000	1	112.6256	7.252	14	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NCH)(O)	112.2368	2.075	9	112.6256	7.252	14	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Cl<1>,1|C<3>,1|H<1>}	C(CC[6a]HH)(NCH)(O)	114.6205	1.303	2	112.6256	7.252	14	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[4]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[4]H)(O)	113.3020	0.000	1	113.3020	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[5]O)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[5]O)(O)	113.4810	0.000	1	113.4810	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[5a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HH)(NC[5a]H)(O)	108.7550	0.000	1	111.6840	3.861	11	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[5a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[5a]H)(O)	111.9832	1.910	9	111.6840	3.861	11	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[5a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Cl<1>,1|C<3>,1|H<1>}	C(CC[6a]HH)(NC[5a]H)(O)	111.9200	0.000	1	111.6840	3.861	11	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[6]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6]H)(O)	114.4090	0.000	1	114.4090	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HH)(NC[6a]H)(O)	111.9690	0.000	1	112.5618	1.152	18	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(NC[6a]H)(O)	113.8670	0.000	1	112.5618	1.152	18	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6a]H)(O)	112.5173	1.080	16	112.5618	1.152	18	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NHH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]HH)(NHH)(O)	108.3750	0.652	2	111.0085	7.318	6	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NHH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NHH)(O)	112.3252	2.263	4	111.0085	7.318	6	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NHN)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HH)(NHN)(O)	108.3350	0.000	1	111.7862	2.073	20	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NHN)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(NHN)(O)	111.7500	0.000	1	111.7862	2.073	20	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NHN)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NHN)(O)	111.9799	1.256	18	111.7862	2.073	20	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]C)(CCHH)	C(CC[6a]HH)(NC[6a]Pd)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]C)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6a]Pd)(O)	114.3170	0.000	1	114.3170	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NCH)(O)	115.0860	0.000	1	115.0860	0.000	1	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NC[6a]Pd)(O)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6a]Pd)(O)	114.4695	0.626	2	114.4695	0.392	2	112.1339	4.975	132	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:S-1:	C(C[6a]C[6a]2)(CNS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NCC)(S)	C(C[6a]C[6a]2)(CNS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|O<2>}	C(CC[6a]HH)(NCC)(S)	114.1450	0.000	1	114.1450	0.000	1	114.1450	0.000	1	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	N[5a,6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]N[5a,6a]C[6a])(CNO)(H)2	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NC[6a]H)(O)	C(C[6a]N[5a,6a]C[6a])(CNO)(H)2	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH){1|C<4>,1|N<2>,2|C<3>}	C(CC[6a]HH)(NC[6a]H)(O)	113.7470	0.000	1	113.7470	0.000	1	113.9845	0.113	2	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:H-1:H-1:	N[5a,6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]N[5a,6a]C[6a])(CNO)(H)2	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NHN)(O)	C(C[6a]N[5a,6a]C[6a])(CNO)(H)2	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,2|N<2>}	C(CC[6a]HH)(NHN)(O)	114.2220	0.000	1	114.2220	0.000	1	113.9845	0.113	2	112.7334	5.915	360	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CC[5a]O)(CN)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[5a]O)(CN)	112.7715	2.590	2	112.7715	6.709	2	113.7196	3.658	7	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CC[6a]H)(CN)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|O<2>,2|C<3>}	C(CC[6a]HH)(CC[6a]H)(CN)	114.5130	0.000	1	114.5130	0.000	1	113.7196	3.658	7	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CC[6a]N)(CN)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]N)(CN)	115.2520	1.505	2	115.2520	2.264	2	113.7196	3.658	7	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CNO)(CC)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CNO)(CC)	114.1400	0.000	1	114.1400	0.000	1	113.7196	3.658	7	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(COO)(CC)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(COO)(CC)	111.3370	0.000	1	111.3370	0.000	1	113.7196	3.658	7	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-2:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CCN)(NTi)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CCN)(NTi)	114.4140	0.000	1	114.4140	0.000	1	116.0337	2.041	3	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-2:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CNO)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|Br<1>,1|C<3>,1|H<1>}	C(CC[6a]HH)(CNO)(NN)	116.5720	0.000	1	116.5720	0.000	1	116.0337	2.041	3	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-2:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(COO)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(COO)(NN)	117.1150	0.000	1	117.1150	0.000	1	116.0337	2.041	3	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-2:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(CCHH)	C(CC[6a]HH)(CCH)(OC)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(CCHH){1|C<3>,2|O<2>}	C(CC[6a]HH)(CCH)(OC)	113.3890	0.000	1	113.3890	0.000	1	117.2550	31.866	8	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-2:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CCH)(OCo)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CCH)(OCo)	115.4425	2.327	2	115.4425	5.415	2	117.2550	31.866	8	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-2:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CCH)(ONi)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CCH)(ONi)	117.1155	3.638	2	117.1155	13.236	2	117.2550	31.866	8	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-2:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CCN)(OC)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CCN)(OC)	130.1520	0.000	1	130.1520	0.000	1	117.2550	31.866	8	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-2:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]C)(OC)	115.9920	0.000	1	115.9920	0.000	1	117.2550	31.866	8	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-2:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CC[6a]H)(OCa)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]H)(OCa)	113.3910	0.000	1	113.3910	0.000	1	117.2550	31.866	8	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:N-2:	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NCC)(NO)	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]HH)(NCC)(NO)	111.6700	0.000	1	111.6700	0.000	1	112.8872	4.273	8	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:N-2:	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NCC)(NS)	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NCC)(NS)	114.6270	0.000	1	114.6270	0.000	1	112.8872	4.273	8	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:N-2:	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[6a]C)(NS)	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6a]C)(NS)	116.6990	0.000	1	116.6990	0.000	1	112.8872	4.273	8	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:N-2:	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[6a]N)(NS)	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6a]N)(NS)	112.5850	0.000	1	112.5850	0.000	1	112.8872	4.273	8	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:N-2:	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NHH)(NO)	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NHH)(NO)	111.8792	1.497	4	111.8792	2.240	4	112.8872	4.273	8	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-2:	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NHO)(OMo)	C(C[6a]C[6a]2)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NHO)(OMo)	112.7280	0.000	1	112.7280	0.000	1	112.7280	0.000	1	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:S-2:	C(C[6a]C[6a]2)(CNS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NPtH)(SC)	C(C[6a]C[6a]2)(CNS)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NPtH)(SC)	115.0110	0.845	4	115.0110	0.715	4	115.0110	0.715	4	114.7757	12.528	31	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[5,6a]C[6a])(CCC)(H)2	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CHH)(COO)	C(C[6a]C[5,6a]C[6a])(CCC)(H)2	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|S<4>,2|C<4>}	C(CC[6a]HH)(CHH)(COO)	111.4230	0.000	1	111.4230	0.000	1	111.4230	0.000	1	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(CHH)(COO)	114.0880	0.000	1	114.0880	0.000	1	114.8327	3.892	33	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CCO)2	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)(CCO)2	116.2745	0.101	2	116.2745	0.010	2	114.8327	3.892	33	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CB[5]H)(CCC)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHH){1|H<1>,1|O<2>,3|C<3>}	C(CC[6a]HH)(CB[5]H)(CCC)	112.2340	0.000	2	112.2340	0.000	2	114.8327	3.892	33	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]H)(COO)	110.7600	0.000	1	110.7600	0.000	1	114.8327	3.892	33	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]O)(COO)	114.7000	0.000	1	114.7000	0.000	1	114.8327	3.892	33	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CHS)(CNO)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CHS)(CNO)	113.4760	3.186	2	113.4760	10.152	2	114.8327	3.892	33	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CHS)(CNO)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CHS)(CNO)	113.9320	0.000	1	113.9320	0.000	1	114.8327	3.892	33	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CCO)2	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CCO)2	116.3194	0.918	7	115.8052	1.569	10	114.8327	3.892	33	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CCO)2	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>}	C(CC[6a]HH)(CCO)2	114.6053	1.203	3	115.8052	1.569	10	114.8327	3.892	33	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CC[6a]C)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]C)(CCH)	110.3800	0.000	1	110.3800	0.000	1	114.8327	3.892	33	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CC[6a]H)(CCO)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]H)(CCO)	116.1776	0.487	5	116.1776	0.237	5	114.8327	3.892	33	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]H)(COO)	116.4980	0.000	1	116.4980	0.000	1	114.8327	3.892	33	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CC[6a]O)(CC[3]H)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]O)(CC[3]H)	111.2610	0.000	1	111.2610	0.000	1	114.8327	3.892	33	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CHN)(COO)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CHN)(COO)	113.6190	0.000	1	113.6190	0.000	1	114.8327	3.892	33	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CHS)(CNO)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(CHS)(CNO)	114.9880	0.000	1	115.3328	1.220	4	114.8327	3.892	33	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CHS)(CNO)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CHS)(CNO)	115.4477	1.323	3	115.3328	1.220	4	114.8327	3.892	33	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-3:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CC[6a]C)(NHH)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(CC[6a]C)(NHH)	114.1060	0.000	1	114.1060	0.000	1	114.1060	0.000	1	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:C-3:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[6a]H)(CCH)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6a]H)(CCH)	113.8580	2.170	3	113.8580	4.709	3	114.4098	1.543	9	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:C-3:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NCoC)(CCH)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NCoC)(CCH)	114.6780	0.960	2	114.6780	0.922	2	114.4098	1.543	9	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:C-3:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NNiC)(CCH)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NNiC)(CCH)	114.4765	0.278	2	114.4765	0.077	2	114.4098	1.543	9	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:C-3:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NSnO)(COO)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NSnO)(COO)	114.9025	0.614	2	114.9025	0.378	2	114.4098	1.543	9	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:N-3:	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[6]Mg)(NC[6]H)	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6]Mg)(NC[6]H)	112.6640	0.000	1	112.6640	0.000	1	112.6640	0.000	1	114.6080	3.479	45	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NPdO)(CH3)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NPdO)(CH3)	124.6800	0.000	1	124.6800	0.000	1	114.6593	18.970	8	114.6593	18.970	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NC[6a]Mg)(CHHN)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NC[6a]Mg)(CHHN)	114.1460	1.190	3	114.1460	1.417	3	114.6593	18.970	8	114.6593	18.970	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:3:4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:C-4:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(NPdO)(CH3)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NPdO)(CH3)	112.5390	1.895	4	112.5390	3.590	4	114.6593	18.970	8	114.6593	18.970	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[5a,6a]C[6a])(CCO)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)2(O)	C(C[6a]C[5a,6a]C[6a])(CCO)(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	C(CC[6a]HH)2(O)	111.1150	0.000	1	111.1150	0.000	1	112.3733	5.756	3	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[5a,6a]C[6a])(CCO)(H)2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CHHO)(O)	C(C[6a]C[5a,6a]C[6a])(CCO)(H)2	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(CCHH){1|H<1>,3|C<3>}	C(CC[6a]HH)(CHHO)(O)	113.0025	3.023	2	113.0025	9.138	2	112.3733	5.756	3	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCHH)	C(CC[6a]HH)(CH3)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCHH){1|C<3>,1|C<4>,1|O<2>}	C(CC[6a]HH)(CH3)(O)	115.5715	0.168	2	115.5715	0.028	2	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|O<2>}	C(CC[6a]HH)(CCHH)(O)	114.4798	1.833	5	114.4798	3.360	5	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)2(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HH)2(O)	114.5201	2.428	10	114.5523	5.318	11	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)2(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)2(O)	114.8740	0.000	1	114.5523	5.318	11	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CH3)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(CH3)(O)	114.8770	0.000	1	114.8770	0.000	1	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CH3)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(CCHH){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C(CC[6a]HH)(CH3)(O)	114.9530	0.000	1	114.9530	0.000	1	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(CCHH)	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(CCHH){1|C<3>,2|O<2>}	C(CC[6a]HH)(CCHH)(O)	113.7438	1.232	4	113.7438	1.519	4	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]CO)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]CO)(CC[6a]HH)(O)	112.1210	0.000	1	112.1210	0.000	1	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CCCO)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CCCO)(O)	113.9850	0.000	1	113.9850	0.000	1	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CCHH)(O)	115.3105	1.057	2	115.3105	1.118	2	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CCHO)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CCHO)(O)	111.2180	0.000	1	111.2180	0.000	1	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CC[6a]3)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]3)(O)	111.4740	0.000	1	111.4740	0.000	1	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CHHO)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(CHHO)(O)	110.7190	0.000	1	110.5440	0.061	2	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CHHO)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|O<2>}	C(CC[6a]HH)(CHHO)(O)	110.3690	0.000	1	110.5440	0.061	2	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)2(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HH)2(O)	111.6088	2.481	4	112.5800	3.914	24	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)2(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)2(O)	112.7743	1.878	20	112.5800	3.914	24	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH)	C(CC[6a]CoH)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCHH){2|C<4>,3|C<3>}	C(CC[6a]CoH)(CC[6a]HH)(O)	115.6870	0.000	1	115.6870	0.000	1	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(CCHH)	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(CCHH){1|C<3>,1|H<1>}	C(CC[6a]HH)(CCHH)(O)	114.1160	0.000	1	114.1160	0.000	1	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(H)2	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CCHH)(O)	110.5760	0.000	1	110.5760	0.000	1	113.4106	4.504	59	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-4:H-1:	C(C[6a]C[6a]2)(CHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NCdHH)(H)	C(C[6a]C[6a]2)(CHN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NCdHH)(H)	112.1870	0.000	1	112.1870	0.000	1	112.1870	0.000	1	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[3]-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[3]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[3]C[3]2H)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[3]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[3]C[3]2H)(CC[6a]HH)(O)	112.0560	0.380	2	112.0560	0.145	2	112.0560	0.145	2	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[5]C[5]2Re)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[5]C[5]2Re)(CC[6a]HH)(O)	115.8690	0.000	1	115.8690	0.000	1	114.6300	1.457	4	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[5]C[5]2Tc)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[5]C[5]2Tc)(CC[6a]HH)(O)	115.3940	0.000	1	115.3940	0.000	1	114.6300	1.457	4	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[5]C[6a]C[5]2)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[5]C[6a]C[5]2)(CC[6a]HH)(O)	113.2780	0.000	1	113.2780	0.000	1	114.6300	1.457	4	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[5]O)(H)2	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(CCHH)	C(C[5]C[5,6]C[5]H)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[5]O)(H)2	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(CCHH){1|C<3>,1|H<1>}	C(C[5]C[5,6]C[5]H)(CC[6a]HH)(O)	113.9790	0.000	1	113.9790	0.000	1	114.6300	1.457	4	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[6]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(C[6]C[6]2H)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6]O)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(C[6]C[6]2H)(CC[6a]HH)(O)	113.6460	0.000	1	113.6460	0.000	1	114.4300	1.229	2	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6]S[6]2H)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CC[6]O)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6]S[6]2H)(CC[6a]HH)(O)	115.2140	0.000	1	115.2140	0.000	1	114.4300	1.229	2	113.4088	4.213	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CH3)(NO)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CH3)(NO)	115.7250	0.000	1	115.7250	0.000	1	110.8976	13.134	9	111.2711	13.070	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CH3)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(CH3)(NN)	105.0680	0.283	2	105.0680	0.080	2	110.8976	13.134	9	111.2711	13.070	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CH3)(NO)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CH3)(NO)	110.7695	0.479	2	110.7695	0.229	2	110.8976	13.134	9	111.2711	13.070	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CCHH)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CCHH)(NN)	112.7210	0.000	1	112.7210	0.000	1	110.8976	13.134	9	111.2711	13.070	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(CH3)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CH3)(NN)	112.9310	0.000	1	112.9310	0.000	1	110.8976	13.134	9	111.2711	13.070	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)2(NN)	C(C[6a]C[6a]2)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)2(NN)	112.5130	0.881	2	112.5130	0.776	2	110.8976	13.134	9	111.2711	13.070	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:Si-4:C-2:	C(C[6a]C[6a]2)(CSiC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(SiC3)(CN)	C(C[6a]C[6a]2)(CSiC)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(SiC3)(CN)	114.6330	0.000	1	114.6330	0.000	1	114.6330	0.000	1	111.2711	13.070	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH)	C(CC[6a]HH)(CHHO)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|F<1>,1|H<1>}	C(CC[6a]HH)(CHHO)(CCH)	116.0160	0.000	1	116.0160	0.000	1	114.2885	4.018	17	114.3906	3.969	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(CH3)(CCH)	110.1420	0.000	1	113.3303	7.674	3	114.2885	4.018	17	114.3906	3.969	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH){1|C<3>,2|O<2>}	C(CC[6a]HH)(CH3)(CCH)	114.9245	0.315	2	113.3303	7.674	3	114.2885	4.018	17	114.3906	3.969	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CH3)(CHH)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HH)(CH3)(CHH)	114.9790	0.419	2	114.9790	0.175	2	114.2885	4.018	17	114.3906	3.969	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]N[6a]F)(CCHH)	C(CC[6a]HH)(CH3)(CHH)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]C)(C[6a]N[6a]F)(CCHH){1|C<3>,1|H<1>}	C(CC[6a]HH)(CH3)(CHH)	115.3340	0.000	1	115.3340	0.000	1	114.2885	4.018	17	114.3906	3.969	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6,6a]O)(CCHH)	C(CC[6a]HH)(CH3)(CHH)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6,6a]O)(CCHH){2|C<3>,2|H<1>,2|O<2>}	C(CC[6a]HH)(CH3)(CHH)	116.3390	0.000	1	116.3390	0.000	1	114.2885	4.018	17	114.3906	3.969	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)2(CHH)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<4>,2|C<3>}	C(CC[6a]HH)2(CHH)	114.2915	2.726	4	114.1519	4.518	8	114.2885	4.018	17	114.3906	3.969	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)2(CHH)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|H<1>,2|C<3>}	C(CC[6a]HH)2(CHH)	114.0122	1.748	4	114.1519	4.518	8	114.2885	4.018	17	114.3906	3.969	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]O)2(CCHH)	C(CC[6a]HH)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]O)2(CCHH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]HH)(CH3)(CCH)	112.0520	0.000	1	112.0520	0.000	1	114.2885	4.018	17	114.3906	3.969	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-4:C-4:C-3:	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(C[6]C[6]2H)(CC[6a]HH)(CC[6a]H)	C(C[6a]C[6a]2)(CC[6]C)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6]C[6]2H)(CC[6a]HH)(CC[6a]H)	116.1260	0.000	1	116.1260	0.000	1	116.1260	0.000	1	114.3906	3.969	18	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:4:4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH)	C(CC[6a]HH)(CCHN)(CH3)	C(C[6a]C[6a]2)(CCC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(CCHN)(CH3)	112.7210	0.000	1	112.7210	0.000	1	112.7210	0.000	1	112.7210	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:1:1:	3:3:4:	4:5:3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-5:N-3:	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH)	C(CC[6a]HH)(NHOUU)(NHH)	C(C[6a]C[6a]2)(CNN)(H)2	C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>}	C(CC[6a]HH)(NHOUU)(NHH)	111.3800	0.000	1	111.3800	0.000	1	111.3800	0.000	1	111.3800	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:2:4:	3:4:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]N[6a])(CC[6a]C)(OC)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)	C(C[6a]C[6a]N[6a])(CC[6a]C)(OC)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)	110.7945	0.207	2	110.7945	0.043	2	110.7945	0.043	2	110.7945	0.043	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:2:4:	4:2:1:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:O[6a]-2:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]O[6a])(COO)(SC)(H)	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(CCHS)	C(CC[6a]HS)(OC)(O)	C(C[6a]C[6a]O[6a])(COO)(SC)(H)	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(CCHS){1|O<1>,2|C<3>}	C(CC[6a]HS)(OC)(O)	111.6280	0.000	1	111.6280	0.000	1	111.6280	0.000	1	111.6280	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:2:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:N[6a]-2:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]N[6a])(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHO)	C(CC[6a]HO)(NC[6a]2)(O)	C(C[6a]C[6a]N[6a])(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(NC[6a]2)(O)	112.3980	0.000	1	112.3980	0.000	1	112.3980	0.000	1	112.3980	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:2:4:	4:3:2:	C[6a]-3:C-3:O-2:H-1:	N[6a]-3:N[6a]-2:C-4:	C-4:C-3:O-2:	C(C[6a]N[6a]2)(CCO)(OC)(H)	C[6a](N[6a]C[6a,6a]H)(N[6a]C[6a,6a])(CCHO)	C(CC[6a]HO)(CHH)(OC)	C(C[6a]N[6a]2)(CCO)(OC)(H)	C[6a](N[6a]C[6a,6a]H)(N[6a]C[6a,6a])(CCHO){3|C<3>}	C(CC[6a]HO)(CHH)(OC)	111.2925	0.301	4	111.2925	0.090	4	111.2925	0.090	4	111.2925	0.090	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(NN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(NN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HN)(O)	111.4140	0.000	1	111.4140	0.000	1	111.4140	0.000	1	111.5144	10.388	14	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(OH)(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(CCHO)	C(C[5a]C[5a]S[5a])(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CC[5a]O)(OH)(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(CCHO){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a]HO)(O)	112.5380	0.000	1	112.5380	0.000	1	112.5380	0.000	1	111.5144	10.388	14	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6]H)(OC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6]C[6]2)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6]H)(OC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,1|C<4>,1|O<2>}	C(C[6]C[6]2)(CC[6a]HO)(H)	117.6180	0.000	1	117.6180	0.000	1	117.6180	0.000	1	111.5144	10.388	14	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(OP[5])(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CC[6a]O)(OP[5])(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HO)(O)	113.6010	0.000	1	113.6010	0.000	1	110.3855	20.679	2	111.5144	10.388	14	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CC[6a]O)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HO)(O)	107.1700	0.000	1	107.1700	0.000	1	110.3855	20.679	2	111.5144	10.388	14	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(N[5]C[5,6,6]C[5])(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CN[5]O)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(N[5]C[5,6,6]C[5])(CC[6a]HO)(O)	105.2470	0.000	1	105.2470	0.000	1	108.5463	8.612	3	111.5144	10.388	14	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(N[5]C[5]2)(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CN[5]O)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]HO)(O)	110.1960	0.946	2	110.1960	0.895	2	108.5463	8.612	3	111.5144	10.388	14	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(N[6]C[6,6a]2)(CC[6a]HO)(O)	C(C[6a]C[6a]2)(CN[6]O)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(N[6]C[6,6a]2)(CC[6a]HO)(O)	109.1170	0.000	1	109.1170	0.000	1	109.1170	0.000	1	111.5144	10.388	14	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCHS)	C(C[6a]C[6a]2)(CC[6a]HS)(O)	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCHS){2|C<3>}	C(C[6a]C[6a]2)(CC[6a]HS)(O)	116.3180	0.000	1	116.3180	0.000	1	112.8210	3.892	5	111.5144	10.388	14	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CC[6a]HS)(O)	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HS)(O)	111.9467	0.306	4	111.9467	0.093	4	112.8210	3.892	5	111.5144	10.388	14	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-2:	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(CC[6])	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(C[6a]C[6a]N[6a])(CC[6a]HO)(CC[6])	112.3020	0.000	1	112.3020	0.000	1	112.3020	0.000	1	111.5894	4.020	5	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HO)(NN)	111.4112	2.269	4	111.4112	5.148	4	111.4112	5.148	4	111.5894	4.020	5	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[5a]H)	C(C[6a]C[6a]2)(CC[6a]C)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HN)(CC[5a]H)	116.6890	0.000	1	116.6890	0.000	1	116.6890	0.000	1	112.8944	14.967	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[5a]C)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHO)	C(C[5a]N[5a]O[5a])(CC[6a]HO)(CHH)	C(C[6a]C[6a]2)(CC[5a]C)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHO){1|C<3>,1|H<1>}	C(C[5a]N[5a]O[5a])(CC[6a]HO)(CHH)	111.3660	0.000	1	111.3660	0.000	1	111.3660	0.000	1	112.8944	14.967	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(OB)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(OB)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HO)(CC[6a]C)	117.8740	0.328	2	117.8740	0.108	2	112.3487	20.039	6	112.8944	14.967	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(CCN)	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HO)(CCN)	108.1995	0.392	2	108.1995	0.154	2	112.3487	20.039	6	112.8944	14.967	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(CHH)	C(C[6a]C[6a]2)(CC[6a]C)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|H<1>,1|O<2>}	C(C[6a]C[6a]2)(CC[6a]HO)(CHH)	110.9725	0.811	2	110.9725	0.658	2	112.3487	20.039	6	112.8944	14.967	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CN[5a]C)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(N[5a]C[5a]N[5a])(CC[6a]HO)(CC[5]H)	C(C[6a]C[6a]2)(CN[5a]C)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(N[5a]C[5a]N[5a])(CC[6a]HO)(CC[5]H)	113.9030	0.000	1	113.9030	0.000	1	113.9030	0.000	1	112.8944	14.967	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CHH)(CH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CHH)(CH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]CH)(H)2	112.4310	0.000	1	112.4310	0.000	1	112.4310	0.000	1	110.3328	3.091	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(O)2	C(C[6a]C[6a]2)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(O)2	109.8634	0.804	5	109.8634	0.646	5	110.3028	3.071	70	110.3328	3.091	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(O)2	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(O)2	109.1070	0.000	1	109.1070	0.000	1	110.3028	3.071	70	110.3328	3.091	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(O)2	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(O)2	110.4269	1.734	63	110.3558	3.282	64	110.3028	3.071	70	110.3328	3.091	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(O)2	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|Cl<1>,1|C<3>,1|H<1>}	C(CC[6a]HO)(O)2	105.8780	0.000	1	110.3558	3.282	64	110.3028	3.071	70	110.3328	3.091	71	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-2:F-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(CN)(F)	C[6a](C[6a]C[6a]H)2(CCCF)	C(CC[6a]CF)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(CN)(F)	C[6a](C[6a]C[6a]H)2(CCCF){1|C<3>,2|H<1>}	C(CC[6a]CF)(OC[6])(O)	110.2150	0.000	1	110.2150	0.000	1	110.2150	0.000	1	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:H-1:	C(C[6a]C[6a]2)(CCH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CC)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CC)(H)	110.6420	0.000	1	110.6420	0.000	1	110.6420	0.000	1	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OC)(O)	110.3880	2.912	4	110.3880	8.481	4	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(OC[5])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OC[5])(O)	111.9935	2.235	4	111.9935	4.997	4	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(OC[6,6])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OC[6,6])(O)	107.0210	0.000	1	107.0210	0.000	1	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OC[6])(O)	113.2627	0.483	3	113.2627	0.233	3	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(OC[6a])(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OC[6a])(O)	109.3123	1.405	4	109.3123	1.974	4	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OH)(O)	111.2490	0.593	3	111.2490	0.351	3	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OH)(O)	108.6570	1.431	2	108.6570	2.048	2	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OH)(O)	110.3837	2.004	4	110.3837	4.016	4	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OH)(O)	111.8327	0.885	3	111.8327	0.782	3	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO)	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OH)(O)	114.1980	0.000	1	114.1980	0.000	1	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OC)(O)	109.8476	1.361	14	109.8476	1.851	14	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(OC[6])(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OC[6])(O)	109.0960	1.600	5	109.0960	2.560	5	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|Br<1>,1|C<3>,1|H<1>}	C(CC[6a]HO)(OH)(O)	110.5779	1.291	7	110.5873	1.843	62	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HO)(OH)(O)	111.1188	0.675	6	110.5873	1.843	62	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|F<1>,1|H<1>}	C(CC[6a]HO)(OH)(O)	111.4615	0.173	2	110.5873	1.843	62	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|H<1>,1|I<1>}	C(CC[6a]HO)(OH)(O)	109.3703	0.901	3	110.5873	1.843	62	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HO)(OH)(O)	108.8470	0.000	1	110.5873	1.843	62	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OH)(O)	110.5953	1.594	34	110.5873	1.843	62	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(OH)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|Cl<1>,1|C<3>,1|H<1>}	C(CC[6a]HO)(OH)(O)	110.6146	0.701	9	110.5873	1.843	62	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(OSb)(O)	C(C[6a]C[6a]2)(COO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OSb)(O)	108.3485	0.554	2	108.3485	0.307	2	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OPt)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO)	C(CC[6a]HO)(OPt)(O)	C(C[6a]C[6a]2)(COO)(OPt)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OPt)(O)	112.3160	0.000	1	112.3160	0.000	1	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(OS)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(OC)(O)	C(C[6a]C[6a]2)(COO)(OS)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(OC)(O)	115.2385	0.384	2	115.2385	0.147	2	110.5663	3.165	115	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-2:O-1:	C(C[6a]C[6a]2)(COS)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(SC[6])(O)	C(C[6a]C[6a]2)(COS)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(SC[6])(O)	108.3815	1.593	2	108.3815	2.538	2	108.3815	2.538	2	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(CC[6a]HS)(OC)(O)	C(C[6a]C[6a]2)(COO)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	C(CC[6a]HS)(OC)(O)	110.4660	0.000	1	110.4660	0.000	1	111.4170	1.809	2	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(CC[6a]HS)(OH)(O)	C(C[6a]C[6a]2)(COO)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	C(CC[6a]HS)(OH)(O)	112.3680	0.000	1	112.3680	0.000	1	111.4170	1.809	2	110.5420	3.135	121	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:2:4:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:P-2:C-4:	C(C[6a]C[6a]2)(CCP)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(PC[6])(CC3)	C(C[6a]C[6a]2)(CCP)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(PC[6])(CC3)	114.7275	1.415	2	114.7275	2.002	2	114.7275	2.002	2	114.7275	2.002	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:C-2:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CCH)(CC)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CC[6a]2)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(CC)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>}	C(CC[6a]CH)(CC[6a]2)(H)	110.2270	0.000	1	110.2270	0.000	1	110.2270	0.000	1	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:C-2:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a,6a]C[6a])(CNO)(CN)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCCH)	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(CN)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCCH){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(CC[6a]CH)(NHH)(O)	113.1520	0.000	1	113.1520	0.000	1	113.1520	0.000	1	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(NS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(NS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CC[6a]H)(H)	111.4740	0.000	1	111.4740	0.000	1	111.4740	0.000	1	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NC[6]H)(O)	C(C[6a]C[6a]2)(CNO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NC[6]H)(O)	107.8540	0.000	1	107.8540	0.000	1	110.4428	0.935	23	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NHH)(O)	C(C[6a]C[6a]2)(CNO)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NHH)(O)	110.5605	0.804	22	110.5605	0.646	22	110.4428	0.935	23	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:Br-1:	C(C[6a]C[6a]2)(CBrC)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO)	C(CC[6a]HO)(CCH)(Br)	C(C[6a]C[6a]2)(CBrC)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CCH)(Br)	112.9710	0.000	1	112.9710	0.000	1	112.9710	0.000	1	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:Cl-1:	C(C[6a]C[6a]2)(CClC)(OC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(CC[6a]H)(Cl)	C(C[6a]C[6a]2)(CClC)(OC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO){1|C<4>,1|H<1>,3|C<3>}	C(CC[6a]HO)(CC[6a]H)(Cl)	106.5880	1.393	2	105.9063	1.118	6	106.9219	8.151	7	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:Cl-1:	C(C[6a]C[6a]2)(CClC)(OC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(CC[6a]H)(Cl)	C(C[6a]C[6a]2)(CClC)(OC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO){1|H<1>,4|C<3>}	C(CC[6a]HO)(CC[6a]H)(Cl)	105.5655	0.867	4	105.9063	1.118	6	106.9219	8.151	7	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:Cl-1:	C(C[6a]C[6a]2)(CClC)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CCH)(Cl)	C(C[6a]C[6a]2)(CClC)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CCH)(Cl)	113.0150	0.000	1	113.0150	0.000	1	106.9219	8.151	7	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OC)(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHO){1|H<1>,4|C<3>}	C(CC[6a]HO)(CHH)(H)	110.8800	0.000	1	110.8800	0.000	1	112.3602	3.990	13	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OC)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(CC[3]H)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHO){1|H<1>,2|C<3>}	C(CC[6a]HO)(CC[3]H)(H)	113.7830	0.000	1	113.7830	0.000	1	112.3602	3.990	13	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CCH)(H)	110.2590	0.000	1	110.2590	0.000	1	112.3602	3.990	13	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CC[6a]H)(H)	113.1315	0.069	2	113.1315	0.005	2	112.3602	3.990	13	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CHH)(H)	113.3697	2.326	3	113.9925	5.159	4	112.3602	3.990	13	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|O<2>}	C(CC[6a]HO)(CHH)(H)	115.8610	0.000	1	113.9925	5.159	4	112.3602	3.990	13	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CCC)(H)	110.2620	0.000	1	110.2620	0.000	1	112.3602	3.990	13	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CCH)(H)	111.4605	1.356	2	111.4605	1.837	2	112.3602	3.990	13	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(ON)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(ON)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CC[6a]H)(H)	110.3440	0.000	1	110.3440	0.000	1	112.3602	3.990	13	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(OC)(H)	C[6a](C[6a]C[6a,6a]Cl)(C[6a]O[6a]O)(CCHO)	C(CC[6a]HO)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C[6a](C[6a]C[6a,6a]Cl)(C[6a]O[6a]O)(CCHO){2|C<3>}	C(CC[6a]HO)(NCH)(O)	109.9490	0.000	1	109.9490	0.000	1	110.3354	2.669	24	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(NCH)(O)	110.3920	1.711	8	110.7531	2.922	10	110.3354	2.669	24	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){2|Br<1>,1|C<3>}	C(CC[6a]HO)(NCH)(O)	112.1975	0.759	2	110.7531	2.922	10	110.3354	2.669	24	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(NC[5]H)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(NC[5]H)(O)	110.1440	0.000	1	110.1440	0.000	1	110.3354	2.669	24	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(NC[6]H)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(NC[6]H)(O)	109.1070	0.000	1	109.1070	0.000	1	110.3354	2.669	24	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HO)(NC[6a]C)(O)	112.6630	1.380	2	112.6630	1.905	2	110.3354	2.669	24	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(NC[6a]H)(O)	109.3560	1.747	3	109.3560	3.051	3	110.3354	2.669	24	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(NCH)(O)	109.8040	2.028	2	109.8040	4.113	2	110.3354	2.669	24	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(NC[6a]H)(O)	109.6107	1.216	3	109.6107	1.480	3	110.3354	2.669	24	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(NCC)(O)	C(C[6a]C[6a]2)(CNO)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(NCC)(O)	109.4840	0.000	1	109.4840	0.000	1	110.3354	2.669	24	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(CC[6a]HS)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	C(CC[6a]HS)(CC[6a]H)(H)	114.5490	0.000	1	114.5490	0.000	1	114.5235	0.001	2	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(CC[6a]HS)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	C(CC[6a]HS)(CHH)(H)	114.4980	0.000	1	114.4980	0.000	1	114.5235	0.001	2	110.6060	4.997	73	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CCO)(CC)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CCO)(CC)	111.7220	0.000	1	111.7220	0.000	1	111.0586	0.290	7	111.3439	0.930	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]Cl)(CCHO)	C(CC[6a]HO)(CHH)(CN)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]Cl)(CCHO){2|C<3>}	C(CC[6a]HO)(CHH)(CN)	111.0410	0.000	1	111.0410	0.000	1	111.0586	0.290	7	111.3439	0.930	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO)	C(CC[6a]HO)(CHH)(CN)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CHH)(CN)	110.6610	0.000	1	110.6610	0.000	1	111.0586	0.290	7	111.3439	0.930	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CHH)(CN)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CHH)(CN)	111.5550	0.000	1	111.5550	0.000	1	111.0586	0.290	7	111.3439	0.930	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(CHH)(CN)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,1|C<4>}	C(CC[6a]HO)(CHH)(CN)	111.4980	0.000	1	110.8103	0.355	3	111.0586	0.290	7	111.3439	0.930	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(CHH)(CN)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(CCHO){2|C<3>}	C(CC[6a]HO)(CHH)(CN)	110.4665	0.025	2	110.8103	0.355	3	111.0586	0.290	7	111.3439	0.930	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-2:	C(C[6a]C[6a]2)(CCN)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CC[6a]H)(NN)	C(C[6a]C[6a]2)(CCN)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CC[6a]H)(NN)	113.5940	0.000	1	113.5940	0.000	1	113.5940	0.000	1	111.3439	0.930	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-2:	C(C[6a]C[6a]2)(CCO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CFF)(OC)	C(C[6a]C[6a]2)(CCO)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CFF)(OC)	111.0910	0.000	1	111.0910	0.000	1	111.0910	0.000	1	111.3439	0.930	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(OC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(CB[5]H)(CCC)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO){2|O<2>,3|C<3>}	C(CC[6a]HO)(CB[5]H)(CCC)	108.9970	0.000	1	108.9970	0.000	1	112.7922	24.466	12	112.8702	22.507	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(OC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(CCC)(CHH)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHO){1|H<1>,1|O<2>,3|C<3>}	C(CC[6a]HO)(CCC)(CHH)	110.5570	0.000	2	110.5570	0.000	2	112.7922	24.466	12	112.8702	22.507	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CC[5]C)(COO)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CC[5]C)(COO)	127.7410	0.000	1	127.7410	0.000	1	112.7922	24.466	12	112.8702	22.507	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]Cl)(CCHO)	C(CC[6a]HO)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]Cl)(CCHO){2|C<3>}	C(CC[6a]HO)(CHH)(COO)	112.5145	1.599	2	112.5145	2.556	2	112.7922	24.466	12	112.8702	22.507	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CHH)(COO)	113.2730	0.000	1	113.2730	0.000	1	112.7922	24.466	12	112.8702	22.507	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(CCHO){1|C<3>,1|C<4>}	C(CC[6a]HO)(CHH)(COO)	112.6660	0.082	2	112.6660	0.007	2	112.7922	24.466	12	112.8702	22.507	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(OSi)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(CCHO)	C(CC[6a]HO)(CSnH)(CCC)	C(C[6a]C[6a]2)(CCC)(OSi)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(CCHO){2|O<2>,3|C<3>}	C(CC[6a]HO)(CSnH)(CCC)	108.9420	0.000	1	108.9420	0.000	1	112.7922	24.466	12	112.8702	22.507	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(OSi)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(OSi)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CHH)(COO)	111.9410	0.000	1	111.9410	0.000	1	112.7922	24.466	12	112.8702	22.507	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(OSi)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CHH)(COO)	111.1370	0.000	1	111.1370	0.000	1	112.7922	24.466	12	112.8702	22.507	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:S-3:C-3:	C(C[6a]C[6a]2)(CCS)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(SC[6a]O)(CHO)	C(C[6a]C[6a]2)(CCS)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(SC[6a]O)(CHO)	113.8060	0.000	1	113.8060	0.000	1	113.8060	0.000	1	112.8702	22.507	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:3:4:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:S-4:	C(C[6a]C[6a]2)(CCS)(OH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(CC[6a]I)(SCOO)	C(C[6a]C[6a]2)(CCS)(OH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CC[6a]I)(SCOO)	114.9610	0.000	1	114.9610	0.000	1	114.9610	0.000	1	114.9610	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:C-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(CN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CC)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CCO)(CN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CC)(CC[6a]CH)(O)	111.4840	0.000	1	111.4840	0.000	1	111.4840	0.000	1	113.1525	4.021	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(OC)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(CN[5a]HH)(O)	C(C[6a]C[6a]2)(CCO)(OC)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHO){1|Cl<1>,1|C<3>,1|H<1>}	C(CC[6a]HO)(CN[5a]HH)(O)	111.3920	0.000	1	111.3920	0.000	1	113.7087	4.175	3	113.1525	4.021	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(OC)(H)	C[6a](C[6a]C[6a]O)2(CCHO)	C(CC[6a]HO)(CH3)(O)	C(C[6a]C[6a]2)(CCO)(OC)(H)	C[6a](C[6a]C[6a]O)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CH3)(O)	115.2540	0.000	1	115.2540	0.000	1	113.7087	4.175	3	113.1525	4.021	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO)	C(CC[6a]HO)(CCHH)(O)	C(C[6a]C[6a]2)(CCO)(OH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CCHH)(O)	114.4800	0.000	1	114.4800	0.000	1	113.7087	4.175	3	113.1525	4.021	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:4:2:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-2:	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CHHO)(CC)	C(C[6a]C[6a]2)(CCC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CHHO)(CC)	113.9080	0.000	1	113.9080	0.000	1	113.9080	0.000	1	111.9305	2.230	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:4:2:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(CCN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(CF3)(NN)	C(C[6a]C[6a]2)(CCN)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(CF3)(NN)	110.7490	0.000	1	110.7490	0.000	1	110.7490	0.000	1	111.9305	2.230	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:4:2:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:Si-4:C-2:	C(C[6a]C[6a]2)(CSiC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(SiC3)(CC)	112.8882	0.634	4	112.4246	1.376	5	112.0803	1.868	7	111.9305	2.230	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:4:2:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:Si-4:C-2:	C(C[6a]C[6a]2)(CSiC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|O<2>}	C(CC[6a]HO)(SiC3)(CC)	110.5700	0.000	1	112.4246	1.376	5	112.0803	1.868	7	111.9305	2.230	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:4:2:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:Si-4:C-2:	C(C[6a]C[6a]2)(CSiC)(OZr)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(OZr)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(SiC3)(CC)	111.2195	1.904	2	111.2195	3.626	2	112.0803	1.868	7	111.9305	2.230	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:4:2:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(CCN)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(CC[6a]HS)(CH3)(NO)	C(C[6a]C[6a]2)(CCN)(SC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HS)(CH3)(NO)	110.0860	0.000	1	110.0860	0.000	1	110.0860	0.000	1	111.9305	2.230	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:N-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(NC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CH3)(CCH)	113.0100	0.000	1	113.0100	0.000	1	113.0100	0.000	1	111.9590	2.209	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-4:C-4:C-3:	C(C[6a]C[6a]2)(CC[6]C)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6]C[6]2H)(CC[6a]HO)(CCH)	C(C[6a]C[6a]2)(CC[6]C)(OH)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(C[6]C[6]2H)(CC[6a]HO)(CCH)	110.9080	0.000	1	110.9080	0.000	1	110.9080	0.000	1	111.9590	2.209	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:2:	2:3:4:	4:2:1:	C[6a]-3:C-3:O-2:O-2:	N[6a]-2:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]N[6a])(COO)(OH)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CCOO)	C(CC[6a]OO)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)(OH)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CCOO){1|H<1>,2|C<3>}	C(CC[6a]OO)(OC)(O)	113.1980	0.000	1	113.1980	0.000	1	113.1980	0.000	1	113.1980	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:2:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-2:O-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CC)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CC)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CO)(O)	109.7005	0.616	2	109.7005	0.379	2	109.7005	0.379	2	109.7005	0.379	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:2:	3:3:4:	4:4:1:	C[6a]-3:C-3:C-2:O-2:	C[5,6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[5,6a]C[6a])(CCO)(CC)(OH)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCCO)	C(CC[6a]CO)(CCCH)(O)	C(C[6a]C[5,6a]C[6a])(CCO)(CC)(OH)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCCO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(CC[6a]CO)(CCCH)(O)	104.2080	0.000	1	104.2080	0.000	1	104.2080	0.000	1	104.2080	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:3:	3:3:4:	4:2:1:	C[6a]-3:N[5]-3:S-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(N[5]C[5]2)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CN[5]CS)	C(CC[6a]N[5]S)(OC)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CN[5]CS){1|C<3>,2|H<1>}	C(CC[6a]N[5]S)(OC)(O)	108.6540	0.000	1	108.6540	0.000	1	108.6540	0.000	1	108.6540	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:2:4:	3:3:4:	3:4:1:	C[6a]-3:C-3:S-2:C-4:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(SC[6a])(CCHH)	C[6a](C[6a]C[6a]H)2(CCCS)	C(N[5]C[5,5,6]S[5])(CC[6a]CS)(O)	C(C[6a]C[6a]2)(CN[5]O)(SC[6a])(CCHH)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	C(N[5]C[5,5,6]S[5])(CC[6a]CS)(O)	112.8440	0.000	1	112.8440	0.000	1	112.8440	0.000	1	112.8440	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	111.4550	0.000	1	111.4550	0.000	1	112.0410	0.687	2	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]S)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]S)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	112.6270	0.000	1	112.6270	0.000	1	112.0410	0.687	2	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(CCCH){1|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	113.4840	0.000	1	113.4840	0.000	1	113.8343	1.878	13	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	112.7540	2.401	2	113.8635	2.036	12	113.8343	1.878	13	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|H<1>,1|N<3>,3|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	115.5140	0.000	1	113.8635	2.036	12	113.8343	1.878	13	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	113.6883	0.770	3	113.8635	2.036	12	113.8343	1.878	13	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|Si<4>,1|H<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	113.7980	0.000	1	113.8635	2.036	12	113.8343	1.878	13	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	114.0954	1.573	5	113.8635	2.036	12	113.8343	1.878	13	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(N[6]C[6]2)(CC[6a]CH)(O)	110.1425	0.078	2	110.1425	0.006	2	110.1425	0.006	2	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCHN){2|C<3>}	C(C[6a]C[6a]2)(CC[6a]HN)(O)	113.3130	0.000	1	113.3130	0.000	1	109.1241	6.474	11	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HN)(O)	109.4026	1.563	5	109.4026	2.444	5	109.1241	6.474	11	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HN)(O)	106.8607	1.222	4	106.8607	1.494	4	109.1241	6.474	11	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HN)(O)	112.5960	0.000	1	112.5960	0.000	1	109.1241	6.474	11	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(NP[5]H)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(N[6]C[6]2)(CC[6a]HN)(O)	C(C[6a]C[6a]2)(CN[6]O)(NP[5]H)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(N[6]C[6]2)(CC[6a]HN)(O)	109.8810	0.000	1	109.8810	0.000	1	109.8810	0.000	1	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]2H)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CC[6a]CH){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[6a]2H)(O)	110.4134	0.945	5	110.4735	0.736	6	110.4735	0.736	6	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]2H)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CC[6a]CH){1|I<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[6a]2H)(O)	110.7740	0.000	1	110.4735	0.736	6	110.4735	0.736	6	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CN[5]O)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6a]CH)	C(N[5]C[5]2)(CC[6a]2H)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CN[5]O)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6a]CH){2|H<1>,3|C<3>}	C(N[5]C[5]2)(CC[6a]2H)(O)	110.2100	0.000	1	110.2100	0.000	1	110.2100	0.000	1	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]2H)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]2H)(O)	109.6068	0.914	6	109.6068	0.836	6	110.3567	3.122	18	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6a]CH){1|Cl<1>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6a]2H)(O)	113.1840	0.000	1	113.1840	0.000	1	110.3567	3.122	18	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(CC[6a]2H)(O)	109.9720	0.488	2	110.7600	0.914	4	110.3567	3.122	18	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]2H)(O)	111.4440	0.000	1	110.7600	0.914	4	110.3567	3.122	18	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|Cl<1>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6a]2H)(O)	111.6520	0.000	1	110.7600	0.914	4	110.3567	3.122	18	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]2H)(O)	110.3650	2.385	7	110.3650	5.690	7	110.3567	3.122	18	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CN[5]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(N[5]C[5]2)(CC[6a]2H)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CN[5]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]2H)(O)	110.1840	0.000	1	110.1840	0.000	1	110.2590	2.393	9	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)2(CN[5]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(N[5]C[5,6a]C[5])(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CN[5]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(N[5]C[5,6a]C[5])(CC[6a]2H)(O)	110.2380	0.606	4	110.2380	0.368	4	110.2590	2.393	9	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)2(CN[5]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(N[5]C[5]2)(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CN[5]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]2H)(O)	110.2987	2.452	4	110.2987	6.010	4	110.2590	2.393	9	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)2(CN[6]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(N[6]C[6]2)(CC[6a]2H)(O)	C(C[6a]C[6a]2)2(CN[6]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(N[6]C[6]2)(CC[6a]2H)(O)	110.4020	2.373	2	110.4020	5.631	2	110.4020	5.631	2	110.8779	5.187	65	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:2:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:O-2:	C(C[6a]C[6a]2)2(CC[5a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[5a]C[5a]2)(CC[6a]2H)(ORh)	C(C[6a]C[6a]2)2(CC[5a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(C[5a]C[5a]2)(CC[6a]2H)(ORh)	112.0730	1.481	2	112.0730	2.192	2	112.0730	2.192	2	112.0730	2.192	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)	C(C[6a]C[6a]2)(CC[6a]C)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)	113.4720	0.000	1	113.4720	0.000	1	113.4720	0.000	1	112.4373	6.052	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:C-3:	C(C[6a]C[6a]2)(CN[5]C)(CCC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(N[5]C[5]2)(CC[6a]CH)(CCC)	C(C[6a]C[6a]2)(CN[5]C)(CCC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]CH)(CCC)	117.0210	0.000	1	117.0210	0.000	1	117.0210	0.000	1	112.4373	6.052	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(NCO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(NCO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	111.7025	1.948	2	111.7025	3.795	2	111.8752	2.317	5	112.4373	6.052	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	111.9903	1.639	3	111.9903	2.686	3	111.8752	2.317	5	112.4373	6.052	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-3:	C(C[6a]C[6a]2)(CC[6a]N)(ONi2)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(C[6a]C[6a]2)(CC[6a]HO)(NNiO)	C(C[6a]C[6a]2)(CC[6a]N)(ONi2)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HO)(NNiO)	110.4485	0.837	2	110.4485	0.700	2	110.4485	0.700	2	112.4373	6.052	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:3:	C[6a]-3:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:C-3:	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CN[5a]C)(H)	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CC[6a]CH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CN[5a]C)(H)	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CC[6a]CH){1|H<1>,2|C<3>,2|C<4>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	110.4330	0.000	1	110.4330	0.000	1	110.4330	0.000	1	112.4373	6.052	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:3:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]2H)(CClN)	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]2H)(CClN)	112.3800	0.898	2	112.3800	0.806	2	113.4755	7.096	6	112.4373	6.052	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:3:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]Br)	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]Br)	113.7805	3.316	2	113.7805	10.993	2	113.4755	7.096	6	112.4373	6.052	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:3:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]Cl)	C(C[6a]C[6a]2)2(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]Cl)	114.2660	4.455	2	114.2660	19.845	2	113.4755	7.096	6	112.4373	6.052	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:3:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:C-3:	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CN[5a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CN[5a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	109.3820	0.000	1	109.3820	0.000	1	109.3820	0.000	1	112.4373	6.052	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	3:4:4:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[3]-3:C-4:S-4:	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]S)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[3]C[3]2)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]S)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[3]C[3]2)(CC[6a]CH)(SC[6a]OO)	112.2310	0.000	1	112.2310	0.000	1	112.2310	0.000	1	112.2310	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:1:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:O-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(CC[5a]C[6a]H)(H)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(H)(O)	112.9470	0.000	1	112.9470	0.000	1	112.9470	0.000	1	111.3172	8.729	23	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:C-3:C-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CHH)2(C)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CHH)2(C)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,2|C<4>}	C(CC[6a]CC)(H)2	109.2160	0.288	2	109.2160	0.083	2	109.2160	0.083	2	111.3172	8.729	23	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CHH)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CHH)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|C<4>}	C(CC[6a]CH)(H)2	115.4225	1.797	2	115.4225	3.228	2	115.4225	3.228	2	111.3172	8.729	23	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(O)2	111.8635	2.082	2	111.8635	4.337	2	111.8635	4.337	2	111.3172	8.729	23	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:1:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(O)2	C(C[6a]C[6a]2)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(O)2	108.1737	3.555	4	108.1737	12.635	4	108.1737	12.635	4	111.3172	8.729	23	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:1:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(O)2	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(O)2	111.8042	2.302	12	111.8042	5.301	12	111.8042	5.301	12	111.3172	8.729	23	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(CC[5a]C[6a]H)(OC)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(OC)(O)	111.4970	0.000	1	111.4970	0.000	1	109.4410	8.454	2	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(CC[5a]C[6a]H)(OC)(O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(OC)(O)	107.3850	0.000	1	107.3850	0.000	1	109.4410	8.454	2	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6]C[6]O[6])(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(OC)(O)	C(C[6]C[6]O[6])(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(OC)(O)	109.7240	0.000	1	109.7240	0.000	1	109.7240	0.000	1	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(F)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCF)	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(COO)2(F)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCF){1|C<3>,2|H<1>}	C(CC[6a]CF)(OC)(O)	114.3925	3.362	2	114.3925	11.305	2	114.3925	11.305	2	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>,2|C<4>}	C(CC[6a]CH)(OC)(O)	111.0090	0.000	1	111.0090	0.000	1	111.0090	0.000	1	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6,6a]C[6a])(COO)2(H)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6,6a]C[6a])(COO)2(H)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(CC[6a]CH)(OC)(O)	113.0310	1.499	2	113.0310	2.247	2	113.0310	2.247	2	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCN)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCN)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	114.9780	0.000	1	114.9780	0.000	1	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCN)(COO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCN)(COO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	111.6830	0.000	1	111.6830	0.000	1	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CNO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CNO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	111.0890	0.000	1	111.0890	0.000	1	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CNS)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CNS)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	111.9040	0.000	1	111.9040	0.000	1	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(CCCH){1|H<1>,4|C<3>}	C(CC[6a]CH)(OC)(O)	112.3770	0.000	1	112.3770	0.000	1	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	C(CC[6a]CH)(OC)(O)	113.8155	2.477	2	114.0052	2.796	12	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|H<1>,1|N<3>,3|C<3>}	C(CC[6a]CH)(OC)(O)	116.5650	0.000	1	114.0052	2.796	12	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|H<1>,4|C<3>}	C(CC[6a]CH)(OC)(O)	114.0400	1.518	3	114.0052	2.796	12	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|Si<4>,1|H<1>,3|C<3>}	C(CC[6a]CH)(OC)(O)	115.1120	0.000	1	114.0052	2.796	12	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5a]O)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>}	C(CC[6a]CH)(OC)(O)	113.3268	1.570	5	114.0052	2.796	12	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|N<2>,1|S<2>,1|S<4>}	C(CC[6a]CH)(OC)(O)	114.1290	5.037	2	111.9918	9.121	6	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCCH){1|N<2>,2|C<3>,2|C<4>}	C(CC[6a]CH)(OC)(O)	110.9232	1.475	4	111.9918	9.121	6	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CCCH){4|C<3>}	C(CC[6a]CH)(OC)(O)	111.6680	1.988	2	111.6680	3.954	2	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(OC)(O)	113.9330	5.728	2	113.9330	32.805	2	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(OC)(O)	112.1820	0.512	2	112.1820	0.262	2	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	C(CC[6a]CH)(OC)(O)	111.8250	0.703	4	111.8276	1.498	11	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C(CC[6a]CH)(OC)(O)	111.7020	1.486	2	111.8276	1.498	11	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|N<2>,2|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	111.8015	3.161	2	111.8276	1.498	11	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>}	C(CC[6a]CH)(OC)(O)	111.9323	0.782	3	111.8276	1.498	11	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	112.2360	2.629	4	112.2360	6.912	4	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	111.7620	0.546	4	111.7620	0.298	4	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|Br<1>,1|C<3>,1|N<3>}	C(CC[6a]CH)(OC)(O)	111.5745	0.995	4	111.5745	0.990	4	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|O<2>,2|C<3>}	C(CC[6a]CH)(OC)(O)	111.2690	0.283	2	111.2690	0.080	2	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	112.4570	0.467	2	112.4570	0.218	2	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(ONi)(O)	C(C[6a]C[6a]2)(COO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(ONi)(O)	113.4655	0.961	2	113.4655	0.923	2	112.4894	3.746	58	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:N[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]N[6a])(COO)2(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]N[6a])(COO)2(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(CCCH){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	C(CC[6a]CH)(OC)(O)	110.7455	0.975	2	110.7455	0.951	2	110.7455	0.951	2	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:H-1:	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CC)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CC)(H)	110.0420	1.130	2	110.0420	1.277	2	108.7020	2.912	4	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:H-1:	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CC)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCHN){1|Cl<1>,1|C<3>,1|H<1>}	C(CC[6a]HN)(CC)(H)	107.3620	0.528	2	107.3620	0.278	2	108.7020	2.912	4	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(OC)(O)	112.0660	0.000	1	112.0660	0.000	1	109.6436	3.728	17	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){1|H<1>,4|C<3>}	C(CC[6a]HN)(OC)(O)	113.6840	0.000	1	113.6840	0.000	1	109.6436	3.728	17	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(OC)(O)	108.6036	2.060	5	108.7807	3.582	6	109.6436	3.728	17	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|H<1>,2|C<3>}	C(CC[6a]HN)(OC)(O)	109.6660	0.000	1	108.7807	3.582	6	109.6436	3.728	17	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(OH)(O)	109.7840	0.023	2	109.7840	0.001	2	109.6436	3.728	17	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(NHN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NHN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(OC)(O)	110.6557	0.467	3	110.6557	0.218	3	109.6436	3.728	17	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(OC)(O)	108.8345	2.169	2	108.8345	4.703	2	109.6436	3.728	17	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(COO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(OH)(O)	108.1515	1.034	2	108.1515	1.070	2	109.6436	3.728	17	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(OC)(O)	109.8720	0.000	1	109.8720	0.000	1	109.8720	0.000	1	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6a]CH)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6a]CH){2|H<1>,3|C<3>}	C(CC[6a]2H)(OC)(O)	109.9863	0.808	3	109.9863	0.653	3	110.9100	3.848	4	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CC[6a]CH)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CC[6a]CH){2|H<1>,3|C<3>}	C(CC[6a]2H)(OC)(O)	113.6810	0.000	1	113.6810	0.000	1	110.9100	3.848	4	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:O-1:	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(NC[6a])(O)	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(NC[6a])(O)	109.9435	3.062	2	109.9435	9.379	2	109.9435	9.379	2	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]2H)(OC)(O)	110.4580	0.000	1	110.4580	0.000	1	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(OC)(O)	111.3840	0.000	1	110.8357	0.434	3	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|Cl<1>,1|C<3>,1|H<1>}	C(CC[6a]2H)(OC)(O)	110.5615	0.646	2	110.8357	0.434	3	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(CC[6a]CH)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(CC[6a]CH){1|H<1>,2|C<3>}	C(CC[6a]2H)(OC)(O)	110.3040	0.000	1	110.3040	0.000	1	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]C)2(CC[6a]CH)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]C)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(OC)(O)	113.0740	0.000	1	113.0740	0.000	1	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6a]CH)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(OC)(O)	110.2370	0.000	1	110.2370	0.000	1	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[6a]CH)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(OC)(O)	111.2320	0.000	1	111.2320	0.000	1	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|C<4>}	C(CC[6a]2H)(OC)(O)	112.7957	3.161	4	112.3393	6.844	6	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(OC)(O)	111.4265	1.323	2	112.3393	6.844	6	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]2H)(OC)(O)	112.5850	0.000	1	110.4808	1.833	8	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	C(CC[6a]2H)(OC)(O)	110.6710	0.000	1	110.4808	1.833	8	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(OC)(O)	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(OC)(O)	110.0983	1.224	6	110.4808	1.833	8	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(OC[5])(O)	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(OC[5])(O)	110.3765	2.019	2	110.3765	4.076	2	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(OC[6a])(O)	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(OC[6a])(O)	109.7665	1.948	2	109.7665	3.795	2	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(OH)(O)	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(OH)(O)	110.3385	1.051	2	110.3385	1.106	2	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(OMn)(O)	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(OMn)(O)	110.8146	2.900	8	110.8146	8.408	8	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(ORe)(O)	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(ORe)(O)	113.4670	5.511	2	113.4670	30.373	2	111.0555	4.915	38	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN){1|C<2>,1|C<3>,1|H<1>}	C(CC[6a]HN)(OC)(O)	111.9180	0.000	1	111.9180	0.000	1	110.7779	6.109	12	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(OH)(O)	114.3850	1.799	3	114.3850	3.236	3	110.7779	6.109	12	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NC[6a]H)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN){1|H<1>,2|C<3>}	C(CC[6a]HN)(OC)(O)	108.7750	0.000	1	108.7750	0.000	1	110.7779	6.109	12	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NC[6a]H)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(OC)(O)	109.8705	0.111	2	109.8705	0.012	2	110.7779	6.109	12	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NNiC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(ONi)(O)	C(C[6a]C[6a]2)(NNiC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(ONi)(O)	109.0058	0.592	4	109.0058	0.351	4	110.7779	6.109	12	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NZnC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(OZn)(O)	C(C[6a]C[6a]2)(NZnC)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(OZn)(O)	109.7230	0.000	1	109.7230	0.000	1	110.7779	6.109	12	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:N[4]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:H-1:	C(C[6a]C[6a]2)(N[4]C[4]2)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CN[4]CH)	C(CC[6a]N[4]H)(OC)(H)	C(C[6a]C[6a]2)(N[4]C[4]2)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CN[4]CH){1|C<3>,2|H<1>}	C(CC[6a]N[4]H)(OC)(H)	114.7280	0.000	1	114.7280	0.000	1	114.7280	0.000	1	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:N[6]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(N[6]C[6]2)(COO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN[6]CH)	C(CC[6a]N[6]H)(OC)(O)	C(C[6a]C[6a]2)(N[6]C[6]2)(COO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN[6]CH){1|C<3>,2|H<1>}	C(CC[6a]N[6]H)(OC)(O)	107.2890	4.639	2	107.2890	21.517	2	107.2890	21.517	2	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[6a]-3:O-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(ONiH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(ONi)(O)	C(C[6a]C[6a]2)(ONiH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(ONi)(O)	110.0470	0.000	1	110.0470	0.000	1	110.0470	0.000	1	111.3419	5.667	150	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:2:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-2:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(OSn)2	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(OSn)2	110.8053	1.792	6	110.8053	3.213	6	111.0498	2.819	8	110.8396	2.864	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:2:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-2:	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(OZn)2	C(C[6a]C[6a]2)2(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(OZn)2	111.7830	1.495	2	111.7830	2.234	2	111.0498	2.819	8	110.8396	2.864	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:2:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:O-2:	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NS)(OC)	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NS)(OC)	109.1580	0.000	1	109.1580	0.000	1	109.1580	0.000	1	110.8396	2.864	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:3:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:N-3:	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHN)	C(CC[6a]HN)(NC[6a])(NCH)	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NC[6a])(NCH)	110.2400	0.000	1	110.2400	0.000	1	111.3798	1.297	4	111.3798	1.297	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:2:3:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:N-3:	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NC[6a])(NCH)	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NC[6a])(NCH)	111.7597	1.039	3	111.7597	1.080	3	111.3798	1.297	4	111.3798	1.297	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CCH)(H)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CC[5a]CH)	C(CC[5a]C[6a]H)(CCC)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CCH)(H)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CC[5a]CH){1|H<1>,3|C<3>}	C(CC[5a]C[6a]H)(CCC)(H)	109.3160	0.544	2	109.3160	0.296	2	109.3160	0.296	2	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5a]CH)	C(CC[5a]C[6a]H)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5a]CH){1|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(CCH)(H)	111.4997	3.842	3	111.4997	14.763	3	110.9965	7.777	6	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(CC[5a]C[6a]H)(CC[6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(CC[6a]H)(H)	111.1090	2.359	2	111.1090	5.564	2	110.9965	7.777	6	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(CC[5a]C[6a]H)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(CC[6a]H)(H)	109.2620	0.000	1	109.2620	0.000	1	110.9965	7.777	6	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:O-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)	106.0620	0.000	1	106.0620	0.000	1	106.0620	0.000	1	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(CC[5a]C[6a]H)(NC[6a]S)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(NC[6a]S)(O)	108.9780	0.232	4	108.9780	0.054	4	108.9780	0.054	4	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:Br-1:	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CHH)(Br)	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(Br)	113.5070	0.000	1	113.5070	0.000	1	113.5070	0.000	1	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCC)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCC)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[6a]O)(H)	115.8860	0.000	1	115.8860	0.000	1	112.4310	6.460	6	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CSiO)(H)	C(C[6a]C[6a]2)(CCH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CSiO)(H)	112.9580	0.000	1	112.9580	0.000	1	112.4310	6.460	6	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC[6a]2)(H)	C(C[6a]C[6a]2)(CCH)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|Cl<1>,1|C<3>,1|H<1>}	C(CC[6a]CH)(CC[6a]2)(H)	112.2020	2.514	2	112.2020	6.323	2	112.4310	6.460	6	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)(CCH)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[6a]Cl)(H)	110.6690	2.729	2	110.6690	7.450	2	112.4310	6.460	6	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-1:	C(C[6a]C[6a]2)(CCN)(CNN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCC)(N)	C(C[6a]C[6a]2)(CCN)(CNN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCC)(N)	114.7150	0.240	2	114.7150	0.058	2	114.7150	0.058	2	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NC[6]2)(O)	C(C[6a]C[6a]2)(CNO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NC[6]2)(O)	113.6560	0.000	1	113.6560	0.000	1	111.1470	4.816	3	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CNO)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NHH)(O)	109.8925	0.436	2	109.8925	0.190	2	111.1470	4.816	3	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:S-1:	C(C[6a]C[6a]2)(CNS)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NCH)(S)	C(C[6a]C[6a]2)(CNS)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NCH)(S)	113.0840	0.000	1	113.0840	0.000	1	113.0840	0.000	1	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NOO)(F)	C[6a](C[6a]C[6a]H)2(CCFN)	C(CC[6a]FN)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CNO)(NOO)(F)	C[6a](C[6a]C[6a]H)2(CCFN){1|C<3>,2|H<1>}	C(CC[6a]FN)(NC[6a]C)(O)	117.4950	0.157	2	117.4950	0.025	2	117.4950	0.025	2	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]H)(CCHN){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C(CC[6a]HN)(CCC)(H)	112.3220	0.000	1	112.3220	0.000	1	112.9772	0.252	4	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHN){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C(CC[6a]HN)(CCC)(H)	113.4790	0.000	1	113.4790	0.000	1	112.9772	0.252	4	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]H)(CCHN){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C(CC[6a]HN)(CCC)(H)	113.2320	0.000	1	113.2320	0.000	1	112.9772	0.252	4	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHN){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C(CC[6a]HN)(CCC)(H)	112.8760	0.000	1	112.8760	0.000	1	112.9772	0.252	4	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[5a,6a]C[6a])(CCH)(NCH)(H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(NCH)(H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCHN){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(CC[6a]HN)(CCC)(H)	112.1015	2.765	2	112.1015	7.648	2	112.1015	7.648	2	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a,6a]C[6a])(CNO)(NCC)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCC)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	C(CC[6a]HN)(NCH)(O)	112.2845	1.231	2	112.2845	1.516	2	111.4530	1.827	4	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a,6a]C[6a])(CNO)(NCH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(NHN)(O)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	C(CC[6a]HN)(NHN)(O)	110.6215	1.095	2	110.6215	1.200	2	111.4530	1.827	4	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:Cl-1:	C(C[6a]C[6a]2)(CClC)(NCH)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CC[6a]H)(Cl)	C(C[6a]C[6a]2)(CClC)(NCH)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	C(CC[6a]HN)(CC[6a]H)(Cl)	105.5870	0.000	1	105.5870	0.000	1	105.5870	0.000	1	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CHS)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CHS)(H)	105.6390	0.506	2	105.6390	0.256	2	109.2722	14.957	5	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(NCN)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(NCN)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CHH)(H)	113.2055	1.367	2	113.2055	1.868	2	109.2722	14.957	5	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CHP)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CHP)(H)	108.6720	0.000	1	108.6720	0.000	1	109.2722	14.957	5	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(CCHN)	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(CCHN){2|C<3>}	C(CC[6a]HN)(NCH)(O)	114.5300	0.000	1	114.5300	0.000	1	110.8981	7.073	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	C(CC[6a]HN)(NCH)(O)	113.4160	0.000	1	113.4160	0.000	1	110.8981	7.073	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]Cl)2(CCHN)	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]Cl)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NCH)(O)	115.3890	0.000	1	115.3890	0.000	1	110.8981	7.073	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HN)(NCH)(O)	114.0600	0.000	1	114.0600	0.000	1	110.8981	7.073	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NCH)(O)	113.7170	0.000	1	113.7170	0.000	1	110.8981	7.073	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NC[6]H)(O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]HN)(NC[6]H)(O)	111.5320	0.000	1	111.5320	0.000	1	110.8981	7.073	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NCH)(O)	110.7470	1.747	4	110.7470	3.052	4	110.8981	7.073	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NC[6]H)(O)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NC[6]H)(O)	109.2337	3.274	3	109.2337	10.721	3	110.8981	7.073	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NC[6a]H)(O)	112.9410	0.000	1	112.9410	0.000	1	110.8981	7.073	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NHH)(O)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NHH)(O)	108.8260	0.861	2	108.8260	0.742	2	110.8981	7.073	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NHN)(O)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NHN)(O)	109.5578	2.696	6	109.5578	7.268	6	110.8981	7.073	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NHN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NHH)(O)	C(C[6a]C[6a]2)(CNO)(NHN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NHH)(O)	111.5320	0.000	1	111.5320	0.000	1	110.8981	7.073	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NCC)(O)	C(C[6a]C[6a]2)(CNO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NCC)(O)	108.7500	0.000	1	108.7500	0.000	1	110.8981	7.073	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(C[6a]C[6a]2)(O)	109.1460	0.000	1	109.1460	0.000	1	109.1460	0.000	1	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:Br-1:	C(C[6a]C[6a]2)2(CBrC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(CC[6a]2H)(CCH)(Br)	C(C[6a]C[6a]2)2(CBrC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]2H)(CCH)(Br)	111.7500	0.000	1	111.5640	0.069	2	111.3697	0.099	4	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:Br-1:	C(C[6a]C[6a]2)2(CBrC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(CC[6a]2H)(CCH)(Br)	C(C[6a]C[6a]2)2(CBrC)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CCH)(Br)	111.3780	0.000	1	111.5640	0.069	2	111.3697	0.099	4	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:Br-1:	C(C[6a]C[6a]2)2(CBrC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(CC[6a]2H)(CCH)(Br)	C(C[6a]C[6a]2)2(CBrC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]2H)(CCH)(Br)	110.9800	0.000	1	110.9800	0.000	1	111.3697	0.099	4	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:Br-1:	C(C[6a]C[6a]2)2(CBrC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CCH)(Br)	C(C[6a]C[6a]2)2(CBrC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CCH)(Br)	111.3710	0.000	1	111.3710	0.000	1	111.3697	0.099	4	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:Cl-1:	C(C[6a]C[6a]2)2(CClC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CClC)(Cl)	C(C[6a]C[6a]2)2(CClC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CClC)(Cl)	112.4067	1.317	6	112.4067	1.735	6	112.4067	1.735	6	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(CC[6a]2H)(CC[6a]Br)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CC[6a]Br)(H)	112.2200	1.640	2	112.2200	2.691	2	111.8556	2.592	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]C)2(CC[6a]CH)	C(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]C)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CC[6a]O)(H)	113.2680	1.809	2	113.2680	3.272	2	111.8556	2.592	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH)	C(CC[6a]2H)(CHH)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CHH)(H)	112.0480	0.496	2	112.0480	0.246	2	111.8556	2.592	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(CC[6a]2H)(CC[6a]H)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CC[6a]H)(H)	112.1735	1.145	2	112.1735	1.311	2	111.8556	2.592	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CC[6a]C)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CC[6a]C)(H)	111.1410	4.804	2	111.1410	23.079	2	111.8556	2.592	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CC[6a]Cl)(H)	111.0815	1.262	4	111.0815	1.593	4	111.8556	2.592	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CC[6a]H)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CC[6a]H)(H)	112.6275	0.057	2	112.6275	0.003	2	111.8556	2.592	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CC[6a]O)(H)	112.2070	0.096	2	112.2070	0.009	2	111.8556	2.592	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CHH)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	C(CC[6a]2H)(CHH)(H)	114.0930	0.000	1	113.1865	1.643	2	111.8556	2.592	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CHH)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CHH)(H)	112.2800	0.000	1	113.1865	1.643	2	111.8556	2.592	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CHN)(H)	C(C[6a]C[6a]2)2(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CHN)(H)	110.6165	1.081	4	110.6165	1.170	4	111.8556	2.592	24	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:I-1:	C(C[6a]C[6a]2)2(CCI)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(CC[6a]2H)(CCI)(I)	C(C[6a]C[6a]2)2(CCI)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CCI)(I)	114.2330	0.000	1	114.2330	0.000	1	113.5980	0.806	2	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:I-1:	C(C[6a]C[6a]2)2(CCI)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CCI)(I)	C(C[6a]C[6a]2)2(CCI)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CCI)(I)	112.9630	0.000	1	112.9630	0.000	1	113.5980	0.806	2	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)2(CCO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CCH)(O)	C(C[6a]C[6a]2)2(CCO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CCH)(O)	112.0675	4.769	2	112.0675	22.748	2	112.0675	22.748	2	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(CC[6a]2H)(NCC)(O)	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|Cl<1>,2|C<3>}	C(CC[6a]2H)(NCC)(O)	110.4840	1.479	2	110.4840	2.188	2	111.0968	3.865	56	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[6a]CH)	C(CC[6a]2H)(NC[6a]S)(O)	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(NC[6a]S)(O)	110.5580	0.000	2	110.5580	0.000	2	111.0968	3.865	56	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH)	C(CC[6a]2H)(NHH)(O)	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(NHH)(O)	112.6003	1.706	20	112.6003	2.911	20	111.0968	3.865	56	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH)	C(CC[6a]2H)(NCC)(O)	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(NCC)(O)	109.4940	0.000	1	109.4940	0.000	1	111.0968	3.865	56	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH)	C(CC[6a]2H)(NCC)(O)	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(NCC)(O)	109.8320	0.253	2	109.8320	0.064	2	111.0968	3.865	56	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(NCC)(O)	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(NCC)(O)	108.0340	0.000	1	108.0340	0.000	1	111.0968	3.865	56	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(NCH)(O)	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(NCH)(O)	111.0997	2.125	6	111.0997	4.515	6	111.0968	3.865	56	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(NC[5a]H)(O)	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(NC[5a]H)(O)	108.4500	2.513	2	108.4500	6.315	2	111.0968	3.865	56	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(NC[6a]C)(O)	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(NC[6a]C)(O)	110.3440	0.837	2	110.3440	0.701	2	111.0968	3.865	56	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(NC[6a]H)(O)	110.6159	1.669	12	110.6159	2.786	12	111.0968	3.865	56	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(NC[6a]S)(O)	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(NC[6a]S)(O)	108.9910	0.000	2	108.9910	0.000	2	111.0968	3.865	56	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(NHH)(O)	C(C[6a]C[6a]2)2(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(NHH)(O)	110.1450	0.939	4	110.1450	0.882	4	111.0968	3.865	56	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:C-3:H-1:	C[6a,6a]-3:C[6a,6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a,6a]2)(NC[6a]C)(CNO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHN)	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a,6a]2)(NC[6a]C)(CNO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(CCHN){2|H<1>,5|C<3>}	C(CC[6a]HN)(NCH)(O)	116.4910	0.000	1	116.4910	0.000	1	116.4910	0.000	1	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NC[6a]C)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(NC[6a]C)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CCH)(H)	114.0740	0.000	1	114.0740	0.000	1	110.9705	19.263	2	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NN[5a]H)(CCH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(NN[5a]H)(CCH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN){1|H<1>,2|C<3>}	C(CC[6a]HN)(CHH)(H)	107.8670	0.000	1	107.8670	0.000	1	110.9705	19.263	2	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NCH)(O)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NCH)(O)	110.4952	2.883	4	110.4952	8.309	4	111.0428	6.324	6	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NC[6]H)(O)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NC[6]H)(O)	113.3820	0.000	1	113.3820	0.000	1	111.0428	6.324	6	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(NHH)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NHH)(O)	110.8940	0.000	1	110.8940	0.000	1	111.0428	6.324	6	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:N[4]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(N[4]C[4]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CN[4]CH)	C(CC[6a]N[4]H)(NCH)(O)	C(C[6a]C[6a]2)(N[4]C[4]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CN[4]CH){1|C<3>,2|H<1>}	C(CC[6a]N[4]H)(NCH)(O)	114.8100	0.000	1	114.8100	0.000	1	114.8100	0.000	1	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CN[5]CH)	C(CC[6a]N[5]H)(CHH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CN[5]CH){1|H<1>,2|C<3>}	C(CC[6a]N[5]H)(CHH)(H)	113.2615	1.053	2	113.2615	1.109	2	113.2615	1.109	2	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(N[5]C[5]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(CC[6a]N[5]H)(NCH)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	C(CC[6a]N[5]H)(NCH)(O)	112.7608	0.844	4	112.7608	0.712	4	112.7608	0.712	4	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:N[5a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:F-1:	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(CC[6a]N[5a]H)(CC[6a]H)(F)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	C(CC[6a]N[5a]H)(CC[6a]H)(F)	112.1380	0.000	1	112.1380	0.000	1	112.1380	0.000	1	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:N[5a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(CC[6a]N[5a]H)(NCS)(O)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	C(CC[6a]N[5a]H)(NCS)(O)	114.2080	0.000	1	114.2080	0.000	1	114.2080	0.000	1	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:N[6]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(N[6]C[6]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(CC[6a]N[6]H)(CC[6a]I)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	C(CC[6a]N[6]H)(CC[6a]I)(H)	108.7160	0.000	1	108.7160	0.000	1	108.7160	0.000	1	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:N[6]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(N[6]C[6]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CN[6]CH)	C(CC[6a]N[6]H)(NCH)(O)	C(C[6a]C[6a]2)(N[6]C[6]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CN[6]CH){1|C<3>,2|H<1>}	C(CC[6a]N[6]H)(NCH)(O)	114.6330	0.000	1	114.6330	0.000	1	114.6330	0.000	1	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:N[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(N[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CN[6a]CH)	C(CC[6a]N[6a]H)(CHH)(H)	C(C[6a]C[6a]2)(N[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CN[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]N[6a]H)(CHH)(H)	113.8930	0.000	1	113.8930	0.000	1	113.8930	0.000	1	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:P-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(PC[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHP)	C(CC[6a]HP)(COP)(H)	C(C[6a]C[6a]2)(PC[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	C(CC[6a]HP)(COP)(H)	112.4735	1.940	2	112.4735	3.762	2	112.4735	3.762	2	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[6a]-3:S-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(SZr2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(CC[6a]HS)(CZrP)(H)	C(C[6a]C[6a]2)(SZr2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	C(CC[6a]HS)(CZrP)(H)	111.7130	0.000	1	111.7130	0.000	1	111.7130	0.000	1	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	N[4]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(N[4]C[4,5,6]C[4])(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CN[4]CH)	C(CC[6a]N[4]H)(NCH)(O)	C(N[4]C[4,5,6]C[4])(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CN[4]CH){1|C<3>,2|H<1>}	C(CC[6a]N[4]H)(NCH)(O)	109.1020	0.000	1	109.1020	0.000	1	109.1020	0.000	1	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	N[5]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(N[5]C[5,3x6]C[5])(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(CC[6a]N[5]H)(NCH)(O)	C(N[5]C[5,3x6]C[5])(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	C(CC[6a]N[5]H)(NCH)(O)	111.6450	0.000	1	111.6450	0.000	1	112.0661	1.611	9	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	N[5]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(CC[6a]N[5]H)(NCH)(O)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	C(CC[6a]N[5]H)(NCH)(O)	111.7073	0.731	7	111.7073	0.534	7	112.0661	1.611	9	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	N[5]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(CC[6a]N[5]H)(NCH)(O)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	C(CC[6a]N[5]H)(NCH)(O)	114.9990	0.000	1	114.9990	0.000	1	112.0661	1.611	9	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	N[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:F-1:	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(CC[6a]N[5a]H)(CC[6a]H)(F)	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	C(CC[6a]N[5a]H)(CC[6a]H)(F)	112.8390	0.000	1	112.8390	0.000	1	112.5600	0.156	2	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	N[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:F-1:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(CC[6a]N[5a]H)(CC[6a]H)(F)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	C(CC[6a]N[5a]H)(CC[6a]H)(F)	112.2810	0.000	1	112.2810	0.000	1	112.5600	0.156	2	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:1:	N[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(CC[6a]N[5a]H)(CC[6a]H)(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	C(CC[6a]N[5a]H)(CC[6a]H)(H)	108.2910	0.000	1	108.2910	0.000	1	108.2910	0.000	1	111.4791	5.420	200	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:N-2:	C(C[6a]C[6a]2)(CCN)(CNN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NC[6a]H)(NS)	C(C[6a]C[6a]2)(CCN)(CNN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NC[6a]H)(NS)	108.2020	0.481	2	108.2020	0.231	2	108.2020	0.231	2	111.2332	7.125	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CC[6a]2)(CN)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CC[6a]2)(CN)	115.8030	0.000	1	115.8030	0.000	1	115.8030	0.000	1	111.2332	7.125	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-2:	C(C[6a]C[6a]2)(CCN)(NCN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(COO)(NN)	C(C[6a]C[6a]2)(CCN)(NCN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|Cl<1>,1|C<3>,1|H<1>}	C(CC[6a]HN)(COO)(NN)	111.0310	0.000	1	111.0310	0.000	1	111.0310	0.000	1	111.2332	7.125	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:2:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-2:	C(C[6a]C[6a]2)(CCO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CCH)(OC)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CCH)(OC)	111.6955	0.037	2	111.6955	0.001	2	111.6955	0.001	2	111.2332	7.125	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:2:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-2:	C(C[6a]C[6a]2)2(CCN)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CC[5]H)(NC[6a])	C(C[6a]C[6a]2)2(CCN)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CC[5]H)(NC[6a])	113.6790	2.874	2	113.6790	8.258	2	113.6790	8.258	2	111.2332	7.125	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:2:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(NP[5]H)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CHH)(CN)	C(C[6a]C[6a]2)(NP[5]H)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CHH)(CN)	109.2890	1.032	2	109.2890	1.066	2	109.2890	1.066	2	111.2332	7.125	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:2:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-2:	C(C[6a]C[6a]2)(NC[6a]C)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(COO)(NN)	C(C[6a]C[6a]2)(NC[6a]C)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(COO)(NN)	114.4790	0.000	1	114.4790	0.000	1	114.4790	0.000	1	111.2332	7.125	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:2:	C[6a]-3:N[6]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-2:	C(C[6a]C[6a]2)(N[6]C[6]2)(CCN)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[6]CH)	C(CC[6a]N[6]H)(COO)(NN)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCN)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[6]CH){1|C<3>,2|H<1>}	C(CC[6a]N[6]H)(COO)(NN)	109.7150	0.000	1	109.7150	0.000	1	109.4935	0.098	2	111.2332	7.125	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:2:	C[6a]-3:N[6]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-2:	C(C[6a]C[6a]2)(N[6]C[6]2)(CCN)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN[6]CH)	C(CC[6a]N[6]H)(COO)(NN)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCN)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN[6]CH){1|C<3>,2|H<1>}	C(CC[6a]N[6]H)(COO)(NN)	109.2720	0.000	1	109.2720	0.000	1	109.4935	0.098	2	111.2332	7.125	13	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[5]C[5]S[5])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CCH)(COO)	C(C[5]C[5]S[5])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CCH)(COO)	111.7050	0.761	2	111.7050	0.579	2	111.7050	0.579	2	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(CC[5a]C[6a]H)(CHH)(CHO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(CHH)(CHO)	111.7955	1.450	2	111.7955	2.103	2	111.5793	1.016	4	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(CC[5a]C[6a]H)(CCH)(COO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(CCH)(COO)	110.7480	0.000	1	110.7480	0.000	1	111.5793	1.016	4	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(CC[5a]C[6a]H)(CCH)(COO)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(CCH)(COO)	111.9780	0.000	1	111.9780	0.000	1	111.5793	1.016	4	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(CC[5a]C[6a]H)(CC[6a]H)(NCH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(CC[6a]H)(NCH)	109.9080	0.000	1	109.9080	0.000	1	109.9080	0.000	1	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:C-3:	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCH)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(CC[5a]CH){1|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCH)	112.5030	0.000	1	112.5030	0.000	1	112.5030	0.000	1	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6]C[6]O[6])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(CHH)(COO)	C(C[6]C[6]O[6])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(CHH)(COO)	112.5370	0.000	1	112.5370	0.000	1	112.5370	0.000	1	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCN)(CCO)	C(C[6a]C[6a]2)(CCC)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCN)(CCO)	115.8720	0.000	1	115.8720	0.000	1	115.9655	0.017	2	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]O)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC[6a]O)(CHN)	C(C[6a]C[6a]2)(CC[6a]O)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[6a]O)(CHN)	116.0590	0.000	1	116.0590	0.000	1	115.9655	0.017	2	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NC[6a]H)(CCC)	C(C[6a]C[6a]2)(CC[6a]C)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NC[6a]H)(CCC)	114.6210	0.000	1	114.6210	0.000	1	114.6210	0.000	1	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(NCC)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CCO)(CHH)	C(C[6a]C[6a]2)(CCC)(NCC)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CCO)(CHH)	113.1700	0.000	1	113.1700	0.000	1	112.5759	3.612	7	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CHH)(COO)	C(C[6a]C[6a]2)(CCC)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CHH)(COO)	111.1870	0.000	1	111.1870	0.000	1	112.5759	3.612	7	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN)	C(CC[6a]HN)(CCO)(CHH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CCO)(CHH)	114.1095	1.320	2	114.1095	1.743	2	112.5759	3.612	7	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CCH)(CCO)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CCH)(CCO)	113.2690	0.000	1	113.2690	0.000	1	112.5759	3.612	7	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CC[6a]H)(CCO)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CC[6a]H)(CCO)	109.0850	0.000	1	109.0850	0.000	1	112.5759	3.612	7	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CC[6a]O)(CCH)	113.1010	0.000	1	113.1010	0.000	1	112.5759	3.612	7	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6a]CH)	C(CC[6a]2H)(CC[6a]O)(CHH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[6a]CH){2|H<1>,3|C<3>}	C(CC[6a]2H)(CC[6a]O)(CHH)	113.4620	0.000	1	113.4620	0.000	1	113.4620	0.000	1	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CC[6a]O)(CHH)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	C(CC[6a]2H)(CC[6a]O)(CHH)	109.4620	0.000	1	109.4620	0.000	1	111.8758	2.930	5	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)2(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CC[6a]H)(CC[6a]O)	C(C[6a]C[6a]2)2(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	C(CC[6a]2H)(CC[6a]H)(CC[6a]O)	111.6990	0.000	1	112.7070	2.032	2	111.8758	2.930	5	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)2(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CC[6a]H)(CC[6a]O)	C(C[6a]C[6a]2)2(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CC[6a]H)(CC[6a]O)	113.7150	0.000	1	112.7070	2.032	2	111.8758	2.930	5	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)2(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CC[6a]O)(CHH)	C(C[6a]C[6a]2)2(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|C<4>}	C(CC[6a]2H)(CC[6a]O)(CHH)	111.2030	0.000	1	112.2515	2.199	2	111.8758	2.930	5	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)2(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CC[6a]O)(CHH)	C(C[6a]C[6a]2)2(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CC[6a]O)(CHH)	113.3000	0.000	1	112.2515	2.199	2	111.8758	2.930	5	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CCH)(COO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CCH)(COO)	114.2390	2.047	3	114.2390	4.190	3	114.2390	4.190	3	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[6a]-3:N[5a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH)	C(CC[6a]N[5a]H)(CCO)(CHH)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>}	C(CC[6a]N[5a]H)(CCO)(CHH)	114.9580	0.000	1	114.9580	0.000	1	114.9580	0.000	1	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:3:3:	N[5]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH)	C(CC[6a]N[5]H)(CCC)(COO)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CN[5]CH){1|C<3>,2|H<1>}	C(CC[6a]N[5]H)(CCC)(COO)	114.1120	0.000	1	114.1120	0.000	1	114.1120	0.000	1	112.7962	3.562	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CCHH)(O)	C(C[6a]C[6a]2)(CBrC)(CCO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCHH)(O)	115.7340	0.000	1	115.7340	0.000	1	112.0500	27.144	2	110.1857	19.623	7	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC3)(O)	C(C[6a]C[6a]2)(CCH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC3)(O)	108.3660	0.000	1	108.3660	0.000	1	112.0500	27.144	2	110.1857	19.623	7	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCO)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CC[3]HH)(O)	C(C[6a]C[6a]2)(CCO)(NCS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CC[3]HH)(O)	111.4130	0.000	1	111.4130	0.000	1	111.4130	0.000	1	110.1857	19.623	7	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:1:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CH3)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CH3)(O)	107.9555	2.150	2	107.9555	4.624	2	107.9555	4.624	2	110.1857	19.623	7	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:1:	C[6a]-3:N[5]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[3]-4:O-1:	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[3]O)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN[5]CH)	C(CC[6a]N[5]H)(C[3]C[3]2H)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[3]O)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN[5]CH){1|C<3>,2|H<1>}	C(CC[6a]N[5]H)(C[3]C[3]2H)(O)	115.7450	0.000	1	115.7450	0.000	1	115.7450	0.000	1	110.1857	19.623	7	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:1:	C[6a]-3:N[6]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[3]-4:O-1:	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[3]O)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN[6]CH)	C(CC[6a]N[6]H)(C[3]C[3]2H)(O)	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[3]O)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN[6]CH){1|C<3>,2|H<1>}	C(CC[6a]N[6]H)(C[3]C[3]2H)(O)	104.1310	0.000	1	104.1310	0.000	1	104.1310	0.000	1	110.1857	19.623	7	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:2:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(CCN)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CH3)(NN)	C(C[6a]C[6a]2)(CCN)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CH3)(NN)	105.2640	0.000	1	105.2640	0.000	1	104.9865	0.154	2	110.7129	17.514	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:2:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(CCN)(COO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(CC[6a]CH)(CH3)(NC)	C(C[6a]C[6a]2)(CCN)(COO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CH3)(NC)	104.7090	0.000	1	104.7090	0.000	1	104.9865	0.154	2	110.7129	17.514	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:2:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)2(CCN)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CH3)(NN)	C(C[6a]C[6a]2)2(CCN)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CH3)(NN)	111.0480	2.608	2	111.0480	6.801	2	112.5117	5.475	4	110.7129	17.514	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:2:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)2(CCN)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(CC[6a]2H)(CH3)(NPd)	C(C[6a]C[6a]2)2(CCN)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(CC[6a]2H)(CH3)(NPd)	113.9755	1.026	2	113.9755	1.053	2	112.5117	5.475	4	110.7129	17.514	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:2:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-4:C-4:N-2:	C(C[6a]C[6a]2)2(CC[6]N)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH)	C(C[6]C[6]2C)(CC[6a]2H)(NC)	C(C[6a]C[6a]2)2(CC[6]N)(H)	C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>}	C(C[6]C[6]2C)(CC[6a]2H)(NC)	114.6330	1.199	2	114.6330	1.438	2	114.6330	1.438	2	110.7129	17.514	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:2:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(NC[6a]H)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CCCH)(NN)	C(C[6a]C[6a]2)(NC[6a]H)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CCCH)(NN)	107.1300	0.000	1	107.1300	0.000	1	107.1300	0.000	1	110.7129	17.514	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CH3)(CCC)	C(C[6a]C[5,6a]C[6a])(CCC)(COO)(H)	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>,2|C<4>}	C(CC[6a]CH)(CH3)(CCC)	111.4940	0.000	1	111.4940	0.000	1	111.4940	0.000	1	113.7501	5.731	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCHH)(CNiC)	C(C[6a]C[6a]2)(CCC)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCHH)(CNiC)	111.6830	0.000	1	111.6830	0.000	1	114.5150	7.072	3	113.7501	5.731	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCC)2(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)2(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CH3)(CCH)	114.9030	0.000	1	114.9030	0.000	1	114.5150	7.072	3	113.7501	5.731	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CN[5]C)(CCC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(CC[6a]CH)(CH3)(CCH)	C(C[6a]C[6a]2)(CN[5]C)(CCC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CH3)(CCH)	116.9590	0.000	1	116.9590	0.000	1	114.5150	7.072	3	113.7501	5.731	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(CCC)(NHS)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CH3)(CHH)	C(C[6a]C[6a,6a]C[6a])(CCC)(NHS)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	C(CC[6a]HN)(CH3)(CHH)	114.6275	0.299	2	114.6275	0.089	2	114.6275	0.089	2	113.7501	5.731	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CH3)(CCC)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CH3)(CCC)	112.4510	1.150	2	112.4510	1.322	2	112.7762	0.646	5	113.7501	5.731	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CH3)(CCH)	112.7260	0.694	2	112.7260	0.482	2	112.7762	0.646	5	113.7501	5.731	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CH3)(CHH)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CH3)(CHH)	113.5270	0.000	1	113.5270	0.000	1	112.7762	0.646	5	113.7501	5.731	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:Si-4:C-3:	C(C[6a]C[6a]2)(CSiC)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(SiC3)(CCH)	C(C[6a]C[6a]2)(CSiC)(NCH)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(SiC3)(CCH)	115.0970	0.000	1	115.0970	0.000	1	115.0970	0.000	1	113.7501	5.731	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:P-4:C-3:	C(C[6a]C[6a]2)(NC[6a]H)(CCP)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(PO3)(CHH)	C(C[6a]C[6a]2)(NC[6a]H)(CCP)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(PO3)(CHH)	111.6090	0.000	1	111.6090	0.000	1	111.6090	0.000	1	113.7501	5.731	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:3:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:Si-4:C-3:	C(C[6a]C[6a]2)(NC[6a]H)(CSiC)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(SiC3)(CCH)	C(C[6a]C[6a]2)(NC[6a]H)(CSiC)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(SiC3)(CCH)	111.4190	0.000	1	111.4190	0.000	1	111.4190	0.000	1	113.7501	5.731	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:1:	3:3:4:	4:4:3:	C[6a]-3:O-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:P-4:C-3:	C(C[6a]C[6a]2)(OOsH)(CCP)(H)	C[6a](C[6a]C[6a]H)2(CCHO)	C(CC[6a]HO)(PC[6a]3)(COsH)	C(C[6a]C[6a]2)(OOsH)(CCP)(H)	C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>}	C(CC[6a]HO)(PC[6a]3)(COsH)	119.9510	0.000	1	119.9510	0.000	1	119.9510	0.000	1	113.7501	5.731	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C-3:N-2:	C[6a]-3:C[6a]-3:C-4:	C-3:C-4:H-1:	C(C[6a]C[6a]2)2(CCH)(NC)	C[6a](C[6a]C[6a]H)2(CC[6a]CN)	C(CC[6a]C[5])(CC[6a]2N)(H)	C(C[6a]C[6a]2)2(CCH)(NC)	C[6a](C[6a]C[6a]H)2(CC[6a]CN){1|C<3>,2|H<1>}	C(CC[6a]C[5])(CC[6a]2N)(H)	110.5290	5.951	2	110.5290	35.415	2	110.5290	35.415	2	110.5290	35.415	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	3:4:2:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C[3]-3:C-4:Se-2:	C(C[6a]C[6a]2)2(CC[3]Se)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[3]C[3]2)(CC[6a]2O)(SeC[6a])	C(C[6a]C[6a]2)2(CC[3]Se)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(C[3]C[3]2)(CC[6a]2O)(SeC[6a])	110.4135	0.182	2	110.4135	0.033	2	110.4135	0.033	2	109.8632	14.243	6	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	3:4:2:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)2(CC[6a]N)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)(CC[6a]2O)(NC[6a])	C(C[6a]C[6a]2)2(CC[6a]N)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]2O)(NC[6a])	109.5880	4.840	4	109.5880	23.425	4	109.5880	23.425	4	109.8632	14.243	6	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	3:4:3:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)2(CC[6a]C)(OB)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(C[6a]C[6a]2)(CC[6a]2O)(CC[6a]C)	C(C[6a]C[6a]2)2(CC[6a]C)(OB)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]2O)(CC[6a]C)	113.2120	1.684	2	113.2120	2.837	2	113.2120	2.837	2	113.2120	2.837	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:1:1:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)2(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(O)2	C(C[6a]C[6a]2)2(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(O)2	109.9265	1.983	22	109.9265	3.932	22	109.9265	3.932	22	109.9265	3.932	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[5a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)(OH)	C[6a](C[6a]C[6a]H)2(CC[5a]CO)	C(CC[5a]C[6a]O)(NC[6a])(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)(OH)	C[6a](C[6a]C[6a]H)2(CC[5a]CO){1|C<3>,2|H<1>}	C(CC[5a]C[6a]O)(NC[6a])(H)	110.3660	0.000	1	110.3660	0.000	1	110.3660	0.000	1	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCH)(COO)(CN)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCH)(COO)(CN)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OC)(O)	104.2690	0.000	1	104.2690	0.000	1	104.2690	0.000	1	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCO)(COO)(OH)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCO)(COO)(OH)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCCO){2|C<3>}	C(CC[6a]CO)(OC)(O)	111.5390	0.000	1	111.5390	0.000	1	110.3430	10.492	3	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CNO)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CNO)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	112.8140	0.000	1	112.8140	0.000	1	110.3430	10.492	3	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CNP)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CNP)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|Cl<1>,1|C<3>,1|H<1>}	C(CC[6a]CO)(OC)(O)	106.6760	0.000	1	106.6760	0.000	1	110.3430	10.492	3	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-3:N-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(NCC)(CN)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCC)(CN)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(OC)(O)	104.4520	1.284	2	104.4520	1.649	2	105.2377	2.676	3	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-3:N-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(NCN)(CN)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(COO)(NCN)(CN)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(OC)(O)	106.8090	0.000	1	106.8090	0.000	1	105.2377	2.676	3	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[5]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	C(CC[6a]C[5]O)(OC)(O)	107.4470	0.000	1	107.4470	0.000	1	107.4470	0.000	1	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:H-1:	C(C[6a]C[6a]2)2(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(CRe)(H)	C(C[6a]C[6a]2)2(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(CRe)(H)	111.7030	3.612	2	111.7030	13.046	2	111.4690	5.271	4	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:H-1:	C(C[6a]C[6a]2)2(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(CRu)(H)	C(C[6a]C[6a]2)2(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(CRu)(H)	111.2350	1.597	2	111.2350	2.549	2	111.4690	5.271	4	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(OC)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(OC)(O)	C(C[6a]C[6a]2)2(COO)(OC)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(OC)(O)	109.9505	3.563	2	109.9505	12.696	2	109.8199	2.846	48	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(OC[6])(O)	C(C[6a]C[6a]2)2(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(OC[6])(O)	110.0200	1.239	26	110.0200	1.536	26	109.8199	2.846	48	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(OFe)(O)	C(C[6a]C[6a]2)2(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(OFe)(O)	110.5300	1.236	2	110.5300	1.528	2	109.8199	2.846	48	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(OH)(O)	C(C[6a]C[6a]2)2(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(OH)(O)	112.1930	1.809	2	112.1930	3.272	2	109.8199	2.846	48	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(OSb)(O)	C(C[6a]C[6a]2)2(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(OSb)(O)	109.1645	1.478	8	109.1645	2.183	8	109.8199	2.846	48	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(OO)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(ON[6])(O)	C(C[6a]C[6a]2)2(COO)(OO)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(ON[6])(O)	107.2000	4.395	2	107.2000	19.319	2	109.8199	2.846	48	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(ORe)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(ORe)(O)	C(C[6a]C[6a]2)2(COO)(ORe)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(ORe)(O)	110.1745	0.438	2	110.1745	0.192	2	109.8199	2.846	48	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(OSb)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(OSb)(O)	C(C[6a]C[6a]2)2(COO)(OSb)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(OSb)(O)	109.3560	1.955	4	109.3560	3.823	4	109.8199	2.846	48	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[6a]-3:N-3:C-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NC[6a]H)(COO)(CN)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(CN)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(OC)(O)	103.9870	0.000	1	103.9870	0.000	1	103.9870	0.000	1	109.5168	5.175	62	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CC[5a]CO)	C(CC[5a]C[6a]O)(NC[6a]H)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CC[5a]CO){1|C<3>,2|H<1>}	C(CC[5a]C[6a]O)(NC[6a]H)(O)	107.6300	0.000	1	107.6300	0.000	1	107.6300	0.000	1	109.1776	11.605	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-3:C-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(COO)(CN)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(COO)(CN)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(CCH)(H)	110.2070	0.000	1	110.2070	0.000	1	110.2070	0.000	1	109.1776	11.605	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(CCO)(COO)(OH)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCCO)	C(CC[6a]CO)(CCC)(O)	C(C[6a]C[6a]2)(CCO)(COO)(OH)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCCO){2|C<3>}	C(CC[6a]CO)(CCC)(O)	117.4260	0.000	1	117.4260	0.000	1	117.4260	0.000	1	109.1776	11.605	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CNO)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(NCH)(O)	C(C[6a]C[6a]2)(CNO)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(NCH)(O)	108.2460	0.000	1	108.2460	0.000	1	108.2460	0.000	1	109.1776	11.605	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-3:N-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:Cl-1:	C(C[6a]C[6a]2)(CClC)(NCC)(CN)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(CClH)(Cl)	C(C[6a]C[6a]2)(CClC)(NCC)(CN)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(CClH)(Cl)	106.7920	0.000	1	106.7920	0.000	1	106.7920	0.000	1	109.1776	11.605	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(NC[6a]H)(O)	108.8720	3.961	2	108.8720	15.691	2	108.7363	9.163	10	109.1776	11.605	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(NHN)(O)	C(C[6a]C[6a]2)2(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(NHN)(O)	109.0923	2.006	6	109.0923	4.025	6	108.7363	9.163	10	109.1776	11.605	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(NN[5]H)(O)	C(C[6a]C[6a]2)2(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(NN[5]H)(O)	107.5325	6.554	2	107.5325	42.957	2	108.7363	9.163	10	109.1776	11.605	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:3:2:	C[6a]-3:C[6a]-3:C-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)2(CCC)(CC)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(CC[6a]O)(CC)	C(C[6a]C[6a]2)2(CCC)(CC)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(CC[6a]O)(CC)	108.8695	2.053	2	108.8695	4.214	2	108.8695	4.214	2	110.5490	5.233	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:3:2:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)2(CCC)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(CCH)(CC)	C(C[6a]C[6a]2)2(CCC)(OH)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(CCH)(CC)	112.2285	0.449	2	112.2285	0.202	2	112.2285	0.202	2	110.5490	5.233	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:3:3:	C[6a]-3:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:N-3:	C(C[6a]C[6a]2)(CCH)(CNN)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(NHH)2	C(C[6a]C[6a]2)(CCH)(CNN)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(NHH)2	109.2420	0.000	1	109.2420	0.000	1	109.2420	0.000	1	109.2420	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:4:1:	C[6a]-3:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCH)(CNN)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(CH3)(H)	C(C[6a]C[6a]2)(CCH)(CNN)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(CH3)(H)	113.4590	0.000	1	113.4590	0.000	1	113.4590	0.000	1	113.4590	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:4:2:	C[6a]-3:C-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:P-4:N-2:	C(C[6a]C[6a]2)(CNP)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(PO3)(NN)	C(C[6a]C[6a]2)(CNP)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|Cl<1>,1|C<3>,1|H<1>}	C(CC[6a]CO)(PO3)(NN)	111.0000	0.000	1	111.0000	0.000	1	111.0000	0.000	1	110.5277	0.240	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:4:2:	C[6a]-3:C[6a]-3:C-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-2:	C(C[6a]C[6a]2)2(CCC)(CC)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(CCHH)(CC)	C(C[6a]C[6a]2)2(CCC)(CC)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(CCHH)(CC)	110.2915	0.383	2	110.2915	0.146	2	110.2915	0.146	2	110.5277	0.240	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:2:	3:3:4:	4:4:3:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)2(CCC)(OB)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(CH3)(CCC)	C(C[6a]C[6a]2)2(CCC)(OB)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(CH3)(CCC)	113.3455	1.117	4	113.3455	1.247	4	113.3455	1.247	4	113.3455	1.247	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	N-3:C-4:O-1:	C(C[6a]C[6a]2)3(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(NC[6,6]H)(CC[6a]3)(O)	C(C[6a]C[6a]2)3(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(NC[6,6]H)(CC[6a]3)(O)	108.4838	2.102	6	108.4838	4.419	6	108.4838	4.419	6	108.5077	6.292	21	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)3(CN[5]O)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(N[5]C[5]2)(CC[6a]3)(O)	C(C[6a]C[6a]2)3(CN[5]O)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]3)(O)	108.5173	2.722	15	108.5173	7.410	15	108.5173	7.410	15	108.5077	6.292	21	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:1:1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)3(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(O)2	C(C[6a]C[6a]2)3(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(O)2	108.8314	2.688	33	108.8314	7.223	33	108.8314	7.223	33	108.8314	7.223	33	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OC)(O)	110.0750	0.000	1	110.0750	0.000	1	110.0750	0.000	1	108.7207	14.543	20	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:H-1:	C(C[6a]C[6a]2)2(CC[6]N)(CHN)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(NC)(H)	C(C[6a]C[6a]2)2(CC[6]N)(CHN)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(NC)(H)	108.0580	6.654	2	108.0580	44.274	2	107.4682	31.276	8	108.7207	14.543	20	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:H-1:	C(C[6a]C[6a]2)2(CHN)(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(NC[6a])(H)	C(C[6a]C[6a]2)2(CHN)(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(NC[6a])(H)	104.3995	4.900	2	104.3995	24.006	2	107.4682	31.276	8	108.7207	14.543	20	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:H-1:	C(C[6a]C[6a]2)2(CHN)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(NC[6a])(H)	C(C[6a]C[6a]2)2(CHN)2	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(NC[6a])(H)	108.7078	6.454	4	108.7078	41.658	4	107.4682	31.276	8	108.7207	14.543	20	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CC[6a]CN)	C(CC[6a]2N)(OC)(O)	C(C[6a]C[6a]2)2(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CC[6a]CN){1|C<3>,2|H<1>}	C(CC[6a]2N)(OC)(O)	110.5222	1.892	4	110.5222	3.580	4	110.5222	3.580	4	108.7207	14.543	20	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)3(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(OH)(O)	C(C[6a]C[6a]2)3(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(OH)(O)	108.7463	2.474	3	108.7463	6.123	3	108.7463	6.123	3	108.7207	14.543	20	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:O-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(OFeH)(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(OFe)(O)	C(C[6a]C[6a]2)2(OFeH)(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(OFe)(O)	108.9235	1.736	2	108.9235	3.014	2	109.0662	2.186	4	108.7207	14.543	20	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:O-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(ONiH)(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]CO)	C(CC[6a]2O)(ONi)(O)	C(C[6a]C[6a]2)2(ONiH)(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]CO){1|C<3>,2|H<1>}	C(CC[6a]2O)(ONi)(O)	109.2090	1.861	2	109.2090	3.464	2	109.0662	2.186	4	108.7207	14.543	20	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:2:2:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-2:	C(C[6a]C[6a]2)3(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(OAl)2	C(C[6a]C[6a]2)3(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(OAl)2	108.0434	5.151	6	108.0434	26.531	6	108.5668	17.251	30	108.5668	17.251	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:2:2:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-2:	C(C[6a]C[6a]2)3(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(OBa)(OZn)	C(C[6a]C[6a]2)3(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(OBa)(OZn)	109.2257	3.022	6	109.2257	9.134	6	108.5668	17.251	30	108.5668	17.251	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:2:2:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-2:	C(C[6a]C[6a]2)3(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(OFe)2	C(C[6a]C[6a]2)3(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(OFe)2	108.3253	5.692	9	108.3253	32.397	9	108.5668	17.251	30	108.5668	17.251	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:2:2:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-2:	C(C[6a]C[6a]2)3(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(ORh)2	C(C[6a]C[6a]2)3(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(ORh)2	108.8040	4.149	3	108.8040	17.213	3	108.5668	17.251	30	108.5668	17.251	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:2:2:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-2:	C(C[6a]C[6a]2)3(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(OZn)2	C(C[6a]C[6a]2)3(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(OZn)2	108.6752	2.160	6	108.6752	4.668	6	108.5668	17.251	30	108.5668	17.251	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:H-1:	C(C[6a]C[6a]2)2(CHN)(CNS)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(NC[6a]Al)(H)	C(C[6a]C[6a]2)2(CHN)(CNS)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(NC[6a]Al)(H)	106.3055	0.954	2	106.3055	0.910	2	106.3055	0.910	2	108.6785	9.056	123	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CHN)(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CHN)(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(NC[6a]H)(O)	107.5410	2.729	2	107.5410	7.450	2	107.5410	7.450	2	108.6785	9.056	123	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:S-1:	C(C[6a]C[6a]2)2(CHN)(CNS)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(NC[6a]Al)(S)	C(C[6a]C[6a]2)2(CHN)(CNS)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(NC[6a]Al)(S)	110.1380	0.856	2	110.1380	0.732	2	110.1380	0.732	2	108.6785	9.056	123	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)3(CCH)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(CHO)(H)	C(C[6a]C[6a]2)3(CCH)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(CHO)(H)	109.3070	1.893	3	109.3070	3.585	3	109.3070	3.585	3	108.6785	9.056	123	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)3(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(NCC)(O)	C(C[6a]C[6a]2)3(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(NCC)(O)	108.4527	1.816	6	108.4527	3.298	6	108.7234	9.698	110	108.6785	9.056	123	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)3(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(NCH)(O)	C(C[6a]C[6a]2)3(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(NCH)(O)	108.8221	2.845	47	108.8221	8.091	47	108.7234	9.698	110	108.6785	9.056	123	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)3(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(NC[5]H)(O)	C(C[6a]C[6a]2)3(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(NC[5]H)(O)	108.8298	2.599	12	108.8298	6.754	12	108.7234	9.698	110	108.6785	9.056	123	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)3(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(NC[6]H)(O)	C(C[6a]C[6a]2)3(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(NC[6]H)(O)	108.5495	1.855	6	108.5495	3.443	6	108.7234	9.698	110	108.6785	9.056	123	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)3(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(NC[6a]H)(O)	C(C[6a]C[6a]2)3(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(NC[6a]H)(O)	108.6401	3.891	39	108.6401	15.143	39	108.7234	9.698	110	108.6785	9.056	123	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(NC[6a]C)(CCH)	C[6a](C[6a]C[6a]H)2(CC[6a]CN)	C(CC[6a]2N)(CHH)(H)	C(C[6a]C[6a]2)2(NC[6a]C)(CCH)	C[6a](C[6a]C[6a]H)2(CC[6a]CN){1|C<3>,2|H<1>}	C(CC[6a]2N)(CHH)(H)	107.9990	1.829	4	107.9990	3.346	4	107.9990	3.346	4	108.6785	9.056	123	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:3:2:	C[6a]-3:C-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:O-2:	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(CC3)	C(CC[6a]CC)(COO)(OIr)	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(COO)(OIr)	104.2020	0.000	1	104.2020	0.000	1	104.2020	0.000	1	106.9765	28.830	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:3:2:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-2:	C(C[6a]C[6a]2)3(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(NCH)(OCu)	C(C[6a]C[6a]2)3(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(NCH)(OCu)	107.9013	6.174	3	107.9013	38.113	3	107.9013	38.113	3	106.9765	28.830	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:3:3:	C[6a]-3:C-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(CC3)	C(CC[6a]CC)(CIrC)(COO)	C(C[6a]C[6a]2)(CCC)(CCO)(COO)	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(CIrC)(COO)	110.8620	0.000	1	110.8620	0.000	1	110.8620	0.000	1	110.8620	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:4:1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)3(CCO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(CC3)(O)	C(C[6a]C[6a]2)3(CCO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(CC3)(O)	108.6417	3.662	3	108.6417	13.407	3	108.3837	22.443	15	108.3837	22.443	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:4:1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)3(CCO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(CCCH)(O)	C(C[6a]C[6a]2)3(CCO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(CCCH)(O)	108.2457	6.102	6	108.2457	37.237	6	108.3837	22.443	15	108.3837	22.443	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:4:1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)3(CCO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(CCHH)(O)	C(C[6a]C[6a]2)3(CCO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(CCHH)(O)	108.5543	1.779	3	108.5543	3.164	3	108.3837	22.443	15	108.3837	22.443	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:4:1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)3(CCO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]HH)(CC[6a]3)(O)	C(C[6a]C[6a]2)3(CCO)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]HH)(CC[6a]3)(O)	108.2310	6.870	3	108.2310	47.203	3	108.3837	22.443	15	108.3837	22.443	15	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:4:2:	C[6a]-3:C[6a]-3:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C[6]-4:C-4:N-2:	C(C[6a]C[6a]2)2(CC[6]N)(CHN)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6]C[6]2H)(CC[6a]2C)(NC[6a])	C(C[6a]C[6a]2)2(CC[6]N)(CHN)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(C[6]C[6]2H)(CC[6a]2C)(NC[6a])	110.3000	4.036	2	110.3000	16.291	2	110.3000	16.291	2	110.3000	16.291	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:3:	3:3:4:	4:4:3:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-3:	C(C[6a]C[6a]2)3(CCN)	C[6a](C[6a]C[6a]H)2(CC[6a]2C)	C(CC[6a]3)(CHHN)(NFeC)	C(C[6a]C[6a]2)3(CCN)	C[6a](C[6a]C[6a]H)2(CC[6a]2C){1|C<3>,2|H<1>}	C(CC[6a]3)(CHHN)(NFeC)	109.5170	1.783	3	109.5170	3.180	3	109.5170	3.180	3	109.5170	3.180	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:4:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CB[5]C)(CCHH)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CB[5]C)(CCHH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CC)(O)	105.7650	0.000	1	105.7650	0.000	1	105.7650	0.000	1	107.1040	9.758	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:4:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:C-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)2(CC[6a]O)(CHHN)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a,6a]C[6a])(CC[6a]2C)(O)	C(C[6a]C[6a]2)2(CC[6a]O)(CHHN)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(C[6a]C[6a,6a]C[6a])(CC[6a]2C)(O)	107.7735	4.102	2	107.7735	16.826	2	107.7735	16.826	2	107.1040	9.758	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:4:	3:3:4:	3:4:3:	C[6a]-3:C-3:C-3:C-4:	C[6a]-3:C[6a]-3:C-4:	B[5]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]O)(CB[5]C)(CCHH)	C[6a](C[6a]C[6a]H)2(CC3)	C(B[5]O[5]2)(CC[6a]CC)(CHH)	C(C[6a]C[6a]2)(CC[6a]O)(CB[5]C)(CCHH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(B[5]O[5]2)(CC[6a]CC)(CHH)	111.5530	0.000	1	111.5530	0.000	1	111.5530	0.000	1	110.6697	1.463	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:4:	3:3:4:	3:4:3:	C[6a]-3:C-3:O-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-3:	C(C[6a]C[6a]2)(CC[6a]N)(OPdH)(CH3)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]Pd)	C(C[6a]C[6a]2)(CC[6a]N)(OPdH)(CH3)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]Pd)	110.4510	0.000	1	110.4510	0.000	1	110.4510	0.000	1	110.6697	1.463	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:4:	3:3:4:	3:4:3:	C[6a]-3:C[6a]-3:C-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)2(CC[6a]C)(CHHO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(C[6a]C[6a]2)(CC[6a]2C)(CC[6a]C)	C(C[6a]C[6a]2)2(CC[6a]C)(CHHO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]2C)(CC[6a]C)	110.3375	1.828	2	110.3375	3.341	2	110.3375	3.341	2	110.6697	1.463	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:3:4:	3:3:4:	4:3:1:	C[6a]-3:B[5]-3:C-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C-4:B[5]-3:C-1:	C(C[6a]C[6a]2)(B[5]O[5]2)(CB[5]C)(CH3)	C[6a](C[6a]C[6a]H)2(CB[5]CC)	C(CC[6a]B[5]C)(B[5]O[5]2)(C)	C(C[6a]C[6a]2)(B[5]O[5]2)(CB[5]C)(CH3)	C[6a](C[6a]C[6a]H)2(CB[5]CC){1|C<3>,2|H<1>}	C(CC[6a]B[5]C)(B[5]O[5]2)(C)	112.5225	0.070	2	112.5225	0.005	2	112.5225	0.005	2	112.5225	0.005	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:2:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]N[6a])(CN[5]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]N[6a])(CN[5]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|Br<1>,1|C<3>,1|H<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	109.8700	0.000	1	109.8700	0.000	1	109.8700	0.000	1	109.8700	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a,6a]C[6a])(CN[5]O)(CCHH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a,6a]C[6a])(CN[5]O)(CCHH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>}	C(N[5]C[5]2)(CC[6a]CH)(O)	109.7590	0.000	1	109.7590	0.000	1	109.7590	0.000	1	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(CCFF)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCFF)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|Cl<1>,1|C<3>,1|H<1>}	C(C[5a]N[5a]2)(CC[6a]CH)(O)	108.9120	0.000	1	108.9120	0.000	1	109.8282	0.438	4	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(CCFH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCFH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[5a]N[5a]2)(CC[6a]CH)(O)	110.0500	0.000	1	110.0500	0.000	1	109.8282	0.438	4	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	109.8720	0.000	1	109.8720	0.000	1	109.8282	0.438	4	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(CCl3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CCl3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[5a]N[5a]2)(CC[6a]CH)(O)	110.4790	0.000	1	110.4790	0.000	1	109.8282	0.438	4	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	110.5683	3.849	3	110.5683	14.814	3	109.9147	7.034	11	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	109.0140	0.000	1	109.0140	0.000	1	109.9147	7.034	11	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	109.1775	2.960	4	109.1775	8.762	4	109.9147	7.034	11	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	112.0680	0.000	1	112.0680	0.000	1	109.9147	7.034	11	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CHHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	111.4390	0.000	1	111.4390	0.000	1	109.9147	7.034	11	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CHHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CHHS)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	108.1260	0.000	1	108.1260	0.000	1	109.9147	7.034	11	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	N[3]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[3]O)(CH3)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(N[3]C[3]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[3]O)(CH3)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(N[3]C[3]2)(CC[6a]CH)(O)	109.3150	0.000	1	109.3150	0.000	1	109.3150	0.000	1	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	107.3300	0.000	1	107.3300	0.000	1	109.5941	2.483	18	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(N[5]C[5]N[5])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(N[5]C[5]N[5])(CC[6a]CH)(O)	108.9575	1.769	6	108.9575	3.131	6	109.5941	2.483	18	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	110.1850	0.000	1	110.1850	0.000	1	109.5941	2.483	18	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(N[5]C[5,5,6]S[5])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(N[5]C[5,5,6]S[5])(CC[6a]CH)(O)	111.6885	0.889	2	111.6885	0.790	2	109.5941	2.483	18	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	110.1926	1.079	5	110.0227	1.105	6	109.5941	2.483	18	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|H<1>,2|C<3>}	C(N[5]C[5]2)(CC[6a]CH)(O)	109.1730	0.000	1	110.0227	1.105	6	109.5941	2.483	18	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CHHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	109.8680	0.000	1	109.8680	0.000	1	109.5941	2.483	18	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CHOO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5]O)(CHOO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	108.0520	0.000	1	108.0520	0.000	1	109.5941	2.483	18	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(N[5a]C[5a]N[5a])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[5a]O)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(N[5a]C[5a]N[5a])(CC[6a]CH)(O)	105.2880	0.000	1	105.2880	0.000	1	105.2880	0.000	1	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|Br<1>,1|C<3>,1|H<1>}	C(N[6]C[6]2)(CC[6a]CH)(O)	111.5390	0.000	1	109.3010	3.220	4	110.1107	3.440	7	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(N[6]C[6]2)(CC[6a]CH)(O)	109.9120	0.000	1	109.3010	3.220	4	110.1107	3.440	7	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|H<1>,2|C<3>}	C(N[6]C[6]2)(CC[6a]CH)(O)	107.8765	0.469	2	109.3010	3.220	4	110.1107	3.440	7	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(N[6]C[6,6a]C[6])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(N[6]C[6,6a]C[6])(CC[6a]CH)(O)	109.4020	0.000	1	109.4020	0.000	1	110.1107	3.440	7	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(N[6]C[6]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CN[6]O)(CH3)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(N[6]C[6]2)(CC[6a]CH)(O)	112.0845	0.251	2	112.0845	0.063	2	110.1107	3.440	7	109.6792	3.716	43	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(CBr3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(CBr3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	109.8190	0.000	1	109.8190	0.000	1	111.4534	6.990	8	111.3923	6.149	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(CCl3)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(CCl3)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	110.4380	0.000	1	110.4380	0.000	1	111.4534	6.990	8	111.3923	6.149	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(CCl3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(CCl3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	111.1240	0.000	1	111.1240	0.000	1	111.4534	6.990	8	111.3923	6.149	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(CF3)(H)	C[6a](C[6a]C[6a]C)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(CF3)(H)	C[6a](C[6a]C[6a]C)2(CCCH){1|C<3>,2|C<4>}	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	115.0885	0.832	2	115.0885	0.693	2	111.4534	6.990	8	111.3923	6.149	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	112.8300	0.000	1	112.8300	0.000	1	111.4534	6.990	8	111.3923	6.149	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(CC[6a]N)(CSeHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(CSeHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(NN)	108.6195	0.196	2	108.6195	0.038	2	111.4534	6.990	8	111.3923	6.149	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:2:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-2:	C(C[6a]C[6a]2)(CC[6a]O)(CRuCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(ORu)	C(C[6a]C[6a]2)(CC[6a]O)(CRuCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(ORu)	110.9040	0.000	1	110.9040	0.000	1	110.9040	0.000	1	111.3923	6.149	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]H)	C(C[6a]C[6a]2)(CC[6a]C)(CH3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]H)	111.8565	1.026	2	111.8565	1.053	2	112.8307	3.373	3	112.8307	3.373	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	3:4:3:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]C)(CNiCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]Ni)	C(C[6a]C[6a]2)(CC[6a]C)(CNiCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]Ni)	114.7790	0.000	1	114.7790	0.000	1	112.8307	3.373	3	112.8307	3.373	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:Cl-1:	C(C[6a]C[6a]2)(CClN)(CF3)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(NO)(Cl)	C(C[6a]C[6a]2)(CClN)(CF3)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]CH)(NO)(Cl)	112.2770	0.000	1	112.2770	0.000	1	112.2770	0.000	1	112.2770	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:Br-1:	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CC[6a]Br)(Br)	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[6a]Br)(Br)	115.2990	0.000	1	115.2990	0.000	1	113.8008	1.192	5	113.8008	1.192	5	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	4:3:1:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:Br-1:	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC[6a]Br)(Br)	C(C[6a]C[6a]2)(CBrC)(CF3)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[6a]Br)(Br)	113.4262	0.808	4	113.4262	0.653	4	113.8008	1.192	5	113.8008	1.192	5	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	4:4:1:	C[6a]-3:C-3:P-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[3]-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[3]O)(PO3)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHP)	C(C[3]C[3]2H)(CC[6a]HP)(O)	C(C[6a]C[6a]2)(CC[3]O)(PO3)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHP){1|C<3>,2|H<1>}	C(C[3]C[3]2H)(CC[6a]HP)(O)	109.6570	0.000	1	109.6570	0.000	1	109.6570	0.000	1	109.6570	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:1:	3:3:4:	4:4:3:	C[6a]-3:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-4:C-4:C-3:	C(C[6a]C[6a]2)(CC[5]C)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[5]C[5,6a]O[5]O)(CC[6a]CH)(CCH)	C(C[6a]C[6a]2)(CC[5]C)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[5]C[5,6a]O[5]O)(CC[6a]CH)(CCH)	113.0880	0.000	1	113.0880	0.000	1	113.0880	0.000	1	113.0880	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:2:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:N-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:S-1:	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NC)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]CN)(S)	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NC)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CN)(S)	107.3550	0.000	1	107.3550	0.000	1	107.3550	0.000	1	108.9805	2.598	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:2:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]O)(CF3)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[5a]C[5a]O[5a])(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CC[5a]O)(CF3)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(C[5a]C[5a]O[5a])(CC[6a]CO)(O)	109.6170	0.000	1	109.6170	0.000	1	109.6170	0.000	1	108.9805	2.598	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:2:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CHHN)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(C[6a]C[6a]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CHHN)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CO)(O)	106.3400	0.000	1	106.3400	0.000	1	106.3400	0.000	1	108.9805	2.598	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:2:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	N[4]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[4]O)(CF3)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(N[4]C[4]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[4]O)(CF3)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(N[4]C[4]2)(CC[6a]CO)(O)	110.7415	1.027	2	110.7415	1.056	2	110.7415	1.056	2	108.9805	2.598	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:2:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5a]O)(CF3)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(N[5a]C[5a,6a]N[5a])(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[5a]O)(CF3)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(CC[6a]CO)(O)	109.7500	0.000	1	109.7500	0.000	1	109.7500	0.000	1	108.9805	2.598	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:2:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[6]O)(CF3)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(N[6]C[6]2)(CC[6a]CO)(O)	C(C[6a]C[6a]2)(CN[6]O)(CF3)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(N[6]C[6]2)(CC[6a]CO)(O)	108.6495	0.312	2	108.6495	0.097	2	108.6495	0.097	2	108.9805	2.598	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:2:	3:3:4:	4:4:2:	C[6a]-3:C-3:C-4:N-2:	C[6a]-3:C[6a]-3:C-4:	C-4:Si-4:C-2:	C(C[6a]C[6a]2)(CSiC)(CH3)(NC)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(SiC3)(CC)	C(C[6a]C[6a]2)(CSiC)(CH3)(NC)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(SiC3)(CC)	110.1830	0.000	1	110.1830	0.000	1	110.1830	0.000	1	110.1830	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	2:3:4:	3:4:1:	C[6a]-3:C-3:C-4:C-3:	N[6a]-2:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(CC3){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6a]CC)(O)	108.2900	0.000	1	108.2900	0.000	1	108.2900	0.000	1	108.6137	0.114	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	2:3:4:	3:4:1:	C[6a]-3:C[6a]-3:S-4:C-3:	N[6a]-2:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CC[6a]CS)	C(C[6a]C[6a]2)(CC[6a]2S)(O)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CC[6a]CS){1|C<4>,2|C<3>}	C(C[6a]C[6a]2)(CC[6a]2S)(O)	108.7755	0.267	2	108.7755	0.071	2	108.7755	0.071	2	108.6137	0.114	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	2:3:4:	4:2:1:	C[6a]-3:C-3:C-4:C-3:	N[6a]-2:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)(COO)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(CC3){1|H<1>,2|C<3>}	C(CC[6a]CC)(OC)(O)	112.8130	0.000	1	112.8130	0.000	1	112.8130	0.000	1	112.8130	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	2:4:3:	4:3:1:	C[6a]-3:C[6a]-3:P[6]-4:C-3:	N[6a]-2:C-4:C[6a]-3:	C-4:C[6a]-3:O-1:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(P[6]O[6]2O)(CC[6a]O)	C[6a](N[6a]C[6a,6a])(CC[6a]P[6]C)(C[6a]C[6a]H)	C(CC[6a]2P[6])(C[6a]C[6a]2)(O)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(P[6]O[6]2O)(CC[6a]O)	C[6a](N[6a]C[6a,6a])(CC[6a]P[6]C)(C[6a]C[6a]H){1|H<1>,2|C<3>}	C(CC[6a]2P[6])(C[6a]C[6a]2)(O)	108.7760	0.000	1	108.7760	0.000	1	108.7760	0.000	1	108.7760	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[5]C[5]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(C[5]C[5]2)(CC[6a]CC)(H)	109.0550	0.000	1	109.0550	0.000	1	111.3054	1.179	7	110.5589	3.491	12	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[5]C[5]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(C[5]C[5]2)(CC[6a]CC)(H)	111.6805	0.483	6	111.6805	0.233	6	111.3054	1.179	7	110.5589	3.491	12	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(NCH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCN)	C(C[6a]C[6a]2)(CC[6a]CN)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(NCH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCN){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6a]CN)(O)	109.6960	0.000	1	109.6960	0.000	1	109.6960	0.000	1	110.5589	3.491	12	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:S-1:	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NCH)	C[6a](C[6a]C[6a]H)2(CCCN)	C(C[6a]C[6a]2)(CC[6a]CN)(S)	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NCH)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CN)(S)	107.2620	0.502	2	107.2620	0.252	2	107.2620	0.252	2	110.5589	3.491	12	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[6a]CS)	C(C[6a]C[6a]2)(CC[6a]2S)(O)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(CC[6a]CS){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]2S)(O)	111.6745	1.483	2	111.6745	2.199	2	111.6745	2.199	2	110.5589	3.491	12	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:1:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)2(CH3)(CHH)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(H)2	C(C[6a]C[6a]2)2(CH3)(CHH)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){2|Br<1>,1|C<3>}	C(CC[6a]2C)(H)2	108.8105	3.245	2	108.8105	10.529	2	108.8105	10.529	2	108.8105	10.529	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5a]CC)	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5a]CC){1|C<3>,2|H<1>}	C(CC[5a]C[6a]C)(OC)(O)	111.3460	0.000	1	111.3460	0.000	1	107.6988	14.140	5	109.1649	11.309	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	C[6a](C[6a]C[6a]H)2(CC[5a]CC)	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	C[6a](C[6a]C[6a]H)2(CC[5a]CC){1|C<3>,2|H<1>}	C(CC[5a]C[6a]C)(OC)(O)	107.8683	3.599	3	107.8683	12.951	3	107.6988	14.140	5	109.1649	11.309	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(COO)	C[6a](C[6a]C[6a]H)2(CC[5a]CC)	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(COO)	C[6a](C[6a]C[6a]H)2(CC[5a]CC){1|C<3>,2|H<1>}	C(CC[5a]C[6a]C)(OC)(O)	103.5430	0.000	1	103.5430	0.000	1	107.6988	14.140	5	109.1649	11.309	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OC)(O)	111.9800	0.000	1	111.9800	0.000	1	109.1361	1.605	7	109.1649	11.309	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OC)(O)	108.6622	0.197	6	108.6622	0.039	6	109.1361	1.605	7	109.1649	11.309	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:O-1:	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(NC[6a])(O)	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(NC[6a])(O)	109.3610	3.540	2	109.3610	12.530	2	109.3610	12.530	2	109.1649	11.309	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(OC)(O)	C(C[6a]C[6a]2)2(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(OC)(O)	110.6040	3.224	2	110.6040	10.397	2	109.0489	13.756	14	109.1649	11.309	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(OH)(O)	108.3030	4.940	4	108.3030	24.408	4	109.0489	13.756	14	109.1649	11.309	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(OH)(O)	107.3745	0.617	2	107.3745	0.381	2	109.0489	13.756	14	109.1649	11.309	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(CC[6a]HN)(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(OC[6])(O)	C(C[6a]C[6a]2)2(CC[6a]HN)(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(OC[6])(O)	108.1735	6.789	2	108.1735	46.090	2	109.0489	13.756	14	109.1649	11.309	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(CH3)(COO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CC)	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CH3)(COO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(OH)(O)	107.9025	2.106	2	107.9025	4.437	2	109.0489	13.756	14	109.1649	11.309	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)2(CH3)(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(OH)(O)	C(C[6a]C[6a]2)2(CH3)(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(OH)(O)	112.6815	1.039	2	112.6815	1.079	2	109.0489	13.756	14	109.1649	11.309	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[6a]-3:N-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(COO)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(COO)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(OC)(O)	116.7870	0.000	1	116.7870	0.000	1	113.5475	20.989	2	109.1649	11.309	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[6a]-3:N-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(COO)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCN)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(COO)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(OC)(O)	110.3080	0.000	1	110.3080	0.000	1	113.5475	20.989	2	109.1649	11.309	30	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:2:2:	C[6a]-3:C[6a]-3:N-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-2:	C(C[6a]C[6a]2)2(NZnHH)(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]CN)	C(CC[6a]2N)(OZn)2	C(C[6a]C[6a]2)2(NZnHH)(COO)	C[6a](C[6a]C[6a]H)2(CC[6a]CN){1|C<3>,2|H<1>}	C(CC[6a]2N)(OZn)2	108.4020	3.758	10	108.4020	14.121	10	108.4020	14.121	10	108.9556	16.081	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:2:2:	C[6a]-3:N-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:O-2:	C(C[6a]C[6a]2)(NC[6a]O)(CH3)(CNO)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(NS)(OC)	C(C[6a]C[6a]2)(NC[6a]O)(CH3)(CNO)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(NS)(OC)	114.4920	0.000	1	114.4920	0.000	1	114.4920	0.000	1	108.9556	16.081	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(CCHH)(CCH)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(CCC)(H)	C(C[6a]C[6a]2)2(CCHH)(CCH)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(CCC)(H)	106.8075	3.589	2	106.8075	12.878	2	108.6088	13.446	4	108.8339	13.913	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(CCHH)(CCH)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(CCH)(H)	C(C[6a]C[6a]2)2(CCHH)(CCH)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(CCH)(H)	110.4100	3.806	2	110.4100	14.483	2	108.6088	13.446	4	108.8339	13.913	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CCHH)(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(NCC)(O)	C(C[6a]C[6a]2)2(CCHH)(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(NCC)(O)	110.1225	3.797	4	110.1225	14.414	4	108.9090	15.281	12	108.8339	13.913	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CCHH)(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CCHH)(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(NC[6a]H)(O)	107.3503	3.527	4	107.3503	12.443	4	108.9090	15.281	12	108.8339	13.913	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CCHH)(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(NHH)(O)	C(C[6a]C[6a]2)2(CCHH)(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(NHH)(O)	108.8615	8.041	2	108.8615	64.650	2	108.9090	15.281	12	108.8339	13.913	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:3:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(NC[6a]H)(O)	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(NC[6a]H)(O)	109.6470	2.483	2	109.6470	6.167	2	108.9090	15.281	12	108.8339	13.913	16	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:4:1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)2(CCHH)(CCO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC)	C(CC[6a]2C)(CCHH)(O)	C(C[6a]C[6a]2)2(CCHH)(CCO)	C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,2|H<1>}	C(CC[6a]2C)(CCHH)(O)	107.2185	7.130	2	107.2185	50.833	2	107.2185	50.833	2	105.7797	31.627	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	3:3:4:	4:4:1:	C[6a]-3:N-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(NC[6a]C)(CHHN)(CCO)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(CH3)(O)	C(C[6a]C[6a]2)(NC[6a]C)(CHHN)(CCO)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(CH3)(O)	102.9020	0.000	1	102.9020	0.000	1	102.9020	0.000	1	105.7797	31.627	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:3:	4:3:3:	4:3:1:	C[6a]-3:C[6a]-3:P[6]-4:C-3:	C-4:C[6a]-3:C[6a]-3:	C-4:C[6a]-3:O-1:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(P[6]O[6]2O)(CC[6a]O)	C[6a](CC[6a]P[6]C)(C[6a]C[6a]H)2	C(CC[6a]2P[6])(C[6a]C[6a]2)(O)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(P[6]O[6]2O)(CC[6a]O)	C[6a](CC[6a]P[6]C)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	C(CC[6a]2P[6])(C[6a]C[6a]2)(O)	109.9600	0.000	1	109.9600	0.000	1	109.9600	0.000	1	109.9600	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:4:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6]H)(CH3)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(C[6]C[6]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6]H)(CH3)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	C(C[6]C[6]2)(CC[6a]CC)(H)	115.1900	0.000	1	115.1900	0.000	1	115.1900	0.000	1	110.6776	6.594	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:4:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CBrHH)(CH3)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CBrHH)(CH3)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CC)(O)	107.7475	0.404	2	107.7475	0.163	2	109.5323	9.638	3	110.6776	6.594	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:4:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(CH3)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3){1|C<3>,1|H<1>,1|O<2>}	C(C[6a]C[6a]2)(CC[6a]CC)(O)	113.1020	0.000	1	113.1020	0.000	1	109.5323	9.638	3	110.6776	6.594	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:4:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CCHH)(CH3)	C[6a](C[6a]C[6a]H)2(CC3)	C(N[5]C[5]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CN[5]O)(CCHH)(CH3)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]CC)(O)	109.1960	0.000	1	109.1960	0.000	1	110.4085	0.766	4	110.6776	6.594	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:3:4:4:	3:3:4:	3:4:1:	C[6a]-3:C-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(CH3)2	C[6a](C[6a]C[6a]H)2(CC3)	C(N[5]C[5]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CN[5]O)(CH3)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]CC)(O)	110.8127	0.411	3	110.8127	0.169	3	110.4085	0.766	4	110.6776	6.594	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:2:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CCCS)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	C(CC[6a]CS)(OC)(O)	109.3070	1.532	2	109.3070	2.346	2	110.5077	5.498	3	110.5077	5.498	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:2:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CCCS)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	C(CC[6a]CS)(OC)(O)	112.9090	0.000	1	112.9090	0.000	1	110.5077	5.498	3	110.5077	5.498	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:2:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	C[6a](C[6a]C[6a]H)2(CCCS)	C(CC[6a]CS)(NC[6a]S)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	C(CC[6a]CS)(NC[6a]S)(O)	114.8700	0.000	1	114.8700	0.000	1	114.8700	0.000	1	114.8700	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:2:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a,6a]-3:N[6a]-2:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]N[6a])(CH3)(COO)(H)	C[6a](C[6a,6a]C[6a,6a]2)(N[6a]C[6a,6a])(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a,6a]N[6a])(CH3)(COO)(H)	C[6a](C[6a,6a]C[6a,6a]2)(N[6a]C[6a,6a])(CCCH){5|C<3>}	C(CC[6a]CH)(OC)(O)	108.7680	0.209	2	108.7680	0.044	2	108.7680	0.044	2	108.7680	0.044	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:2:4:	4:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:O[6a]-2:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]O[6a])(CH3)(CCO)(H)	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(CCCH)	C(CC[6a]CH)(CCCH)(O)	C(C[6a]C[6a]O[6a])(CH3)(CCO)(H)	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(CCCH){1|C<3>,1|O<1>,1|O<2>}	C(CC[6a]CH)(CCCH)(O)	110.3495	1.381	2	110.3495	1.907	2	110.3495	1.907	2	110.3495	1.907	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	2:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	O-2:C-4:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(OC[5,5,6])(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(OC[5,5,6])(CC[6a]CH)(O)	108.5765	0.279	2	108.5765	0.078	2	108.5765	0.078	2	108.5765	0.078	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	3:4:1:	C[6a]-3:B-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(BN[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CBCH)	C(C[6a]C[6a]2)(CC[6a]BH)(O)	C(C[6a]C[6a]2)(BN[5]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CBCH){1|Br<1>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6a]BH)(O)	112.2830	0.000	1	112.2830	0.000	1	112.2830	0.000	1	110.1339	4.913	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-4:C-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(F)	C[6a](C[6a]C[6a]H)2(CCCF)	C(C[6a]C[6a]2)(CC[6a]CF)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(F)	C[6a](C[6a]C[6a]H)2(CCCF){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CF)(O)	110.1805	0.432	2	110.1805	0.187	2	110.1805	0.187	2	110.1339	4.913	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[5]N[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[5]N[5]2)(CC[6a]CH)(O)	110.9330	0.000	1	110.9330	0.000	1	110.9330	0.000	1	110.1339	4.913	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[3]HN)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[3]HN)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	109.3705	0.474	2	109.3705	0.225	2	109.9881	7.731	15	110.1339	4.913	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	112.2610	0.000	1	112.2610	0.000	1	109.9881	7.731	15	110.1339	4.913	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	107.3440	0.000	1	107.3440	0.000	1	109.9881	7.731	15	110.1339	4.913	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]2H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|O<2>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	116.0210	0.853	2	116.0210	0.727	2	109.9881	7.731	15	110.1339	4.913	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	108.8457	1.186	3	108.8457	1.407	3	109.9881	7.731	15	110.1339	4.913	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	108.6520	1.771	3	108.6520	3.137	3	109.9881	7.731	15	110.1339	4.913	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	109.2730	0.000	1	109.2730	0.000	1	109.9881	7.731	15	110.1339	4.913	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	108.8340	0.195	2	108.8340	0.038	2	109.9881	7.731	15	110.1339	4.913	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]H)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(N[5]C[5]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]H)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]CH)(H)	106.4310	0.000	1	106.4310	0.000	1	106.4310	0.000	1	110.1339	4.913	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	3:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(N[5]C[5]2)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5]O)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	108.1450	0.000	1	108.1450	0.000	1	108.1450	0.000	1	110.1339	4.913	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	3:4:1:	C[6a]-3:P-4:C-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(PC[6a]2O)(CC[6a]O)(F)	C[6a](C[6a]C[6a]H)2(CCFP)	C(C[6a]C[6a]2)(CC[6a]FP)(O)	C(C[6a]C[6a]2)(PC[6a]2O)(CC[6a]O)(F)	C[6a](C[6a]C[6a]H)2(CCFP){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]FP)(O)	110.5903	0.540	7	110.5903	0.292	7	110.5903	0.292	7	110.1339	4.913	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	3:4:1:	C[6a]-3:S-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(C[6a]C[6a]2)(CC[6a]HS)(O)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]HS)(O)	111.7760	0.000	1	111.7760	0.000	1	111.7760	0.000	1	110.1339	4.913	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]CH)(H)2	112.7587	1.249	6	111.9943	2.373	9	112.4363	4.520	16	110.9944	6.421	35	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|C<4>}	C(CC[6a]CH)(H)2	110.4657	0.579	3	111.9943	2.373	9	112.4363	4.520	16	110.9944	6.421	35	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|C<4>}	C(CC[6a]CH)(H)2	116.5835	0.964	2	116.5835	0.929	2	112.4363	4.520	16	110.9944	6.421	35	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,3|C<3>}	C(CC[6a]CH)(H)2	111.7813	1.876	3	111.5102	2.640	4	112.4363	4.520	16	110.9944	6.421	35	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>,2|C<4>}	C(CC[6a]CH)(H)2	110.6970	0.000	1	111.5102	2.640	4	112.4363	4.520	16	110.9944	6.421	35	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CH3)(CHH)(H)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CCCH){1|B<3>,1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]CH)(H)2	111.8230	0.000	1	111.8230	0.000	1	112.4363	4.520	16	110.9944	6.421	35	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(H)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(H)(O)	106.8590	0.000	1	106.8590	0.000	1	106.8590	0.000	1	110.9944	6.421	35	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(O)2	109.0040	0.000	1	109.0040	0.000	1	109.8297	6.029	14	110.9944	6.421	35	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(O)2	110.7020	2.761	7	110.7020	7.621	7	109.8297	6.029	14	110.9944	6.421	35	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|F<1>,1|H<1>}	C(CC[6a]CH)(O)2	106.6400	0.000	1	108.9497	4.398	6	109.8297	6.029	14	110.9944	6.421	35	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(O)2	109.4116	1.974	5	108.9497	4.398	6	109.8297	6.029	14	110.9944	6.421	35	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[6a]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(H)(O)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(H)(O)	110.1740	0.000	1	110.1740	0.000	1	110.1740	0.000	1	110.9944	6.421	35	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[6a]-3:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(NH3)(COO)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(O)2	C(C[6a]C[6a]2)(NH3)(COO)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(O)2	109.6010	0.000	1	109.6010	0.000	1	110.3913	0.515	3	110.9944	6.421	35	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[6a]-3:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(NH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(O)2	C(C[6a]C[6a]2)(NH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(O)2	110.7865	0.306	2	110.7865	0.094	2	110.3913	0.515	3	110.9944	6.421	35	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:B-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(BHHP)(COO)(H)	C[6a](C[6a]C[6a]H)2(CBCH)	C(CC[6a]BH)(OC[6a])(O)	C(C[6a]C[6a]2)(BHHP)(COO)(H)	C[6a](C[6a]C[6a]H)2(CBCH){1|C<3>,2|H<1>}	C(CC[6a]BH)(OC[6a])(O)	113.3180	0.000	1	113.3180	0.000	1	113.3180	0.000	1	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHN)(COO)(F)	C[6a](C[6a]C[6a]H)2(CCCF)	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(F)	C[6a](C[6a]C[6a]H)2(CCCF){1|C<3>,2|H<1>}	C(CC[6a]CF)(OC)(O)	108.0920	0.372	2	108.0920	0.138	2	109.5040	6.050	3	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(F)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCF)	C(CC[6a]CF)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(F)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCF){1|C<3>,2|H<1>}	C(CC[6a]CF)(OC)(O)	112.3280	0.000	1	112.3280	0.000	1	109.5040	6.050	3	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC)(H)	113.5640	0.000	1	113.5640	0.000	1	113.5640	0.000	1	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(NC)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|Br<1>,1|C<3>,1|H<1>}	C(CC[6a]CH)(NC)(O)	108.1930	0.000	1	108.1930	0.000	1	107.6515	0.586	2	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NN)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NN)(O)	107.1100	0.000	1	107.1100	0.000	1	107.6515	0.586	2	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CB[5]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CB[5]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OH)(O)	109.5990	0.000	1	109.5990	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	109.8424	0.977	7	109.8424	0.954	7	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC[5])(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC[5])(O)	106.2460	0.000	1	106.2460	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OH)(O)	105.7310	0.000	1	105.7310	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCO)(COO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCO)(COO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	114.1945	5.010	2	114.1945	25.099	2	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCCO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	111.6260	0.000	1	111.6260	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(OH)(O)	107.8220	0.115	2	107.8220	0.013	2	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>,2|N<2>}	C(CC[6a]CH)(OC)(O)	110.3330	0.000	1	110.3330	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	109.9245	1.571	6	109.9245	2.469	6	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OH)(O)	110.0126	2.049	22	110.0126	4.200	22	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(ORe)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(ORe)(O)	111.9190	0.000	1	111.9190	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]N)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]N)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	111.3310	0.851	2	111.3310	0.725	2	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]O)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(H)	C[6a](C[6a]C[6a]O)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	112.0740	0.000	1	112.0740	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OH)(O)	111.2890	0.000	1	111.2890	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	110.8435	0.606	4	110.8435	0.367	4	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|Br<1>,1|C<3>,1|O<2>}	C(CC[6a]CH)(OH)(O)	114.4670	0.000	1	114.4670	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	107.8355	0.224	2	107.8355	0.050	2	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	108.6212	1.934	5	108.6212	3.742	5	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OH)(O)	108.0656	0.841	5	108.0656	0.707	5	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CS)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	107.0490	0.000	1	107.0490	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C(CC[6a]CH)(OC)(O)	108.6310	0.000	1	108.5947	2.114	3	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	108.5765	2.056	2	108.5947	2.114	3	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	110.0910	0.000	1	110.0910	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OH)(O)	109.6375	0.822	2	109.6375	0.676	2	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OH)(O)	110.5850	0.000	1	110.5850	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	107.5360	0.000	1	107.5360	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	107.2980	0.000	1	107.2980	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|C<4>}	C(CC[6a]CH)(OC)(O)	109.9270	0.000	1	109.9270	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OH)(O)	111.9060	0.000	1	111.9060	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CF3)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C(CC[6a]CH)(OC)(O)	111.8390	0.000	1	111.8390	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]CH)(OH)(O)	109.8227	2.146	3	109.8227	4.605	3	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CCCH){3|C<3>}	C(CC[6a]CH)(OC)(O)	108.1240	0.000	1	108.1240	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(OC)(O)	109.1776	0.518	7	109.1776	0.269	7	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC[5,6])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(OC[5,6])(O)	107.9280	0.000	1	107.9280	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OCu)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(OCu)(O)	106.4725	6.113	2	106.4725	37.368	2	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(OH)(O)	109.4919	1.680	26	109.4919	2.821	26	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(ONi)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(ONi)(O)	111.5440	0.317	2	111.5440	0.100	2	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(ORe)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(ORe)(O)	110.9650	0.000	1	110.9650	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OZn)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(OZn)(O)	109.2693	1.095	3	109.2693	1.199	3	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]CH)(OC)(O)	104.8312	3.108	6	104.8312	9.660	6	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC[6])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC[6])(O)	109.1615	0.733	2	109.1615	0.538	2	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC[6a])(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC[6a])(O)	109.4950	0.000	1	109.4950	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OCo)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(OCo)(O)	110.3220	1.175	2	110.3220	1.381	2	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OCu)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OCu)(O)	111.3430	0.375	4	111.3430	0.140	4	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]CH)(OH)(O)	113.2700	0.000	1	109.1136	3.914	32	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]CH)(OH)(O)	106.2630	0.000	1	109.1136	3.914	32	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OH)(O)	108.7861	2.014	22	109.1136	3.914	32	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OH)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(OH)(O)	109.8510	0.760	8	109.1136	3.914	32	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(ONi)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(ONi)(O)	110.4790	1.506	2	110.4790	2.268	2	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OZn)(O)	C(C[6a]C[6a]2)(CH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OZn)(O)	109.4200	0.000	1	109.4200	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	110.3997	1.442	3	110.3997	2.079	3	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC[6])(O)	C(C[6a]C[6a]2)(CHHO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC[6])(O)	109.4863	2.728	3	109.4863	7.443	3	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OSn)(O)	C(C[6a]C[6a]2)(CHHO)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OSn)(O)	110.4990	0.000	1	110.4990	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|F<1>,1|H<1>}	C(CC[6a]CH)(OC)(O)	109.9530	0.000	1	110.3253	0.212	3	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CN[5]CH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	110.5115	0.465	2	110.3253	0.212	3	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CN[5]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC[5])(O)	C(C[6a]C[6a]2)(CN[5]HH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC[5])(O)	111.0550	0.000	1	111.0550	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CPdCH)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CPdCH)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	115.4350	0.000	1	115.4350	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CSiHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(C[6a]C[6a]2)(CSiHH)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	108.0200	0.000	1	108.0200	0.000	1	109.4910	4.785	188	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]CH)	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(OC)(O)	110.8125	1.647	2	110.8125	2.712	2	110.4262	6.741	5	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]C[5]H)(OC)(O)	108.5250	0.000	1	108.1885	0.226	2	110.4262	6.741	5	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|H<1>,2|C<3>}	C(CC[6a]C[5]H)(OC)(O)	107.8520	0.000	1	108.1885	0.226	2	110.4262	6.741	5	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]N[5]2H)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]N[5]2H)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(OC)(O)	114.1290	0.000	1	114.1290	0.000	1	110.4262	6.741	5	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-2:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(CC)(H)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(CC)(H)	110.7130	0.000	1	110.7130	0.000	1	110.7130	0.000	1	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[6]N[6]2H)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(OC)(O)	C(C[6a]C[6a]2)(C[6]N[6]2H)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(OC)(O)	110.2660	0.000	1	110.2660	0.000	1	110.2660	0.000	1	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NCHH)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(NCHH)(COO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCHN){1|C<4>,1|H<1>,3|C<3>}	C(CC[6a]HN)(OH)(O)	116.4190	0.000	1	116.4190	0.000	1	112.1710	2.954	16	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NH3)(COO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NH3)(COO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(OC)(O)	113.7600	0.000	1	113.7600	0.000	1	112.1710	2.954	16	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(OC)(O)	111.6420	0.000	1	111.6420	0.000	1	112.1710	2.954	16	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(OH)(O)	C(C[6a]C[6a]2)(NH3)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(OH)(O)	111.5607	1.142	11	111.5607	1.304	11	112.1710	2.954	16	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(NPdHH)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(OC)(O)	C(C[6a]C[6a]2)(NPdHH)(COO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(OC)(O)	112.8735	2.309	2	112.8735	5.330	2	112.1710	2.954	16	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(PO3)(COO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHP)	C(CC[6a]HP)(OC)(O)	C(C[6a]C[6a]2)(PO3)(COO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHP){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]HP)(OC)(O)	110.8650	0.000	1	110.8650	0.000	1	110.8650	0.000	1	109.7430	5.166	219	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:2:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:O-2:	C(C[6a]C[6a]2)(CC[6a]CH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NS)(OC)	C(C[6a]C[6a]2)(CC[6a]CH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NS)(OC)	110.2050	0.000	1	110.2050	0.000	1	110.2050	0.000	1	108.6233	3.275	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:2:2:	C[6a]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:O-2:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(NS)(OC)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(NS)(OC)	107.8325	1.672	2	107.8325	2.797	2	107.8325	2.797	2	108.6233	3.275	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:F-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CNO)(F)	C[6a](C[6a]C[6a]H)2(CCCF)	C(CC[6a]CF)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(F)	C[6a](C[6a]C[6a]H)2(CCCF){1|C<3>,2|H<1>}	C(CC[6a]CF)(NC[6a]H)(O)	108.7550	0.000	1	108.7550	0.000	1	108.7550	0.000	1	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CHHN)(CCH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CHHN)(CCH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CCCH){2|H<1>,3|C<3>}	C(CC[6a]CH)(CHH)(H)	111.3670	0.000	1	111.3670	0.000	1	111.8535	0.473	2	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CHHS)(CCH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CCCH)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a,6a]C[6a])(CHHS)(CCH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CCCH){1|H<1>,4|C<3>}	C(CC[6a]CH)(CC[6a]H)(H)	112.3400	0.000	1	112.3400	0.000	1	111.8535	0.473	2	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:F-1:	C(C[6a]C[6a]2)(CCHN)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CCHN)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(F)	112.6040	0.000	1	112.6040	0.000	1	112.2182	1.174	4	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:F-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CC[6a]CO)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(F)	113.2390	0.000	1	113.2390	0.000	1	112.2182	1.174	4	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:F-1:	C(C[6a]C[6a]2)(CC[6a]HN)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(F)	C(C[6a]C[6a]2)(CC[6a]HN)(CCF)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(F)	111.5150	1.158	2	111.5150	1.342	2	112.2182	1.174	4	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CB[5]HH)(CCH)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CB[5]HH)(CCH)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]CH)(CHH)(H)	108.7410	0.354	2	108.7410	0.125	2	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CBrCH)(CCH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CBrCH)(CCH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(CHH)(H)	112.9720	3.725	2	112.9720	13.876	2	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCN)(H)	108.8430	0.000	1	108.8430	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	109.3808	2.264	5	109.3808	5.126	5	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|Br<1>,1|C<3>,1|H<1>}	C(CC[6a]CH)(CC[6a]H)(H)	111.1480	0.000	1	111.1480	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	113.3535	1.206	2	113.3535	1.454	2	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[5]O)(H)	111.7983	0.362	3	111.7983	0.131	3	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[6a]H)(H)	110.7400	0.000	1	110.7400	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	111.7087	2.357	9	111.7087	5.555	9	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(CHH)(H)	112.4745	0.368	2	112.4745	0.136	2	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]CH)(CHH)(H)	110.9275	0.459	2	110.9275	0.211	2	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCCH){1|C<3>,1|H<1>}	C(CC[6a]CH)(CHH)(H)	113.1690	0.000	1	113.1690	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCH)(H)	110.8790	0.000	1	110.8790	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	111.4730	0.000	1	111.4730	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCH)(H)	112.1890	0.000	1	112.1890	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	111.8710	0.635	2	111.8710	0.403	2	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCFS)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCFS)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	112.6690	0.000	1	112.6690	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(CCCH)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(CCCH){1|C<3>,1|F<1>,1|H<1>}	C(CC[6a]CH)(CCH)(H)	112.8080	0.000	1	112.8080	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|Br<1>,1|C<3>,1|H<1>}	C(CC[6a]CH)(CCC)(H)	110.8770	0.000	1	110.8770	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]CH)(CCH)(H)	109.4810	0.000	1	110.5165	2.145	2	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCH)(H)	111.5520	0.000	1	110.5165	2.145	2	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[6a]H)(H)	111.8040	0.000	1	111.8040	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCH)(H)	110.0986	1.523	5	110.0986	2.318	5	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	109.1270	0.000	1	109.1270	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHI)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHI)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	110.7250	0.000	1	110.7250	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	110.0595	0.117	2	110.0595	0.014	2	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	109.9890	0.000	1	109.9890	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	110.8743	1.224	7	110.8743	1.498	7	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCO)(H)	110.7680	0.000	1	110.7680	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]CH)(CHH)(H)	111.5840	0.000	1	112.3262	1.845	5	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	112.5117	1.494	4	112.3262	1.845	5	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[5]HO)(CCH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(CCH)(H)	109.2820	0.000	1	109.2820	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[5a]CC)(CCH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CC)(CCH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	109.7940	0.000	1	109.7940	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	111.3065	0.209	2	111.3065	0.044	2	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[5a]CH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	111.9485	1.278	2	111.9485	1.633	2	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	111.5200	0.000	1	111.5200	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6]HH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6]HH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[6a]H)(H)	110.5190	0.000	1	110.5190	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCH)(H)	110.6210	1.086	2	110.6210	1.180	2	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	113.4630	0.000	1	113.4630	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCoC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCoC)(H)	111.7840	0.861	2	111.7840	0.742	2	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	112.3380	0.000	1	112.3380	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	112.0530	0.000	1	112.0530	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCN)(H)	113.9590	0.000	1	113.9590	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCO)(H)	111.0470	0.000	1	111.0470	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	111.1098	2.434	5	111.1098	5.923	5	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	110.8630	0.000	1	110.8630	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCN)(H)	112.7070	0.000	1	112.7070	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	110.4462	0.604	5	110.4462	0.365	5	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	113.4210	0.000	1	113.4210	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[6a]H)(H)	111.7090	0.000	1	111.7090	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CFHS)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CFHS)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[6a]O)(H)	112.4560	0.000	1	112.4560	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CFSS)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CFSS)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	112.5170	0.000	1	112.5170	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[6a]H)(H)	108.1830	0.324	4	108.1830	0.105	4	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CH3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[6a]H)(H)	111.1650	0.000	1	111.1650	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCO)(H)	110.7550	2.130	2	110.7550	4.536	2	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[6a]C)(H)	110.0720	0.000	1	110.0720	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CN[5]HH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CFF)(H)	C(C[6a]C[6a]2)(CN[5]HH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CFF)(H)	114.2150	0.000	1	114.2150	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CN[6]CC)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CN[6]CC)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	105.5590	0.000	1	105.5590	0.000	1	111.0830	3.256	108	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:H-1:	C(C[6a]C[6a]2)(CCCH)(CHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NOO)(H)	C(C[6a]C[6a]2)(CCCH)(CHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NOO)(H)	110.5500	0.000	1	110.5500	0.000	1	112.5093	2.879	3	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(CHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NCO)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NCO)(H)	113.4890	0.000	2	113.4890	0.000	2	112.5093	2.879	3	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CB[5]HH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CB[5]HH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NC[6a]H)(O)	109.0900	0.085	2	109.0900	0.007	2	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NC[5a]H)(O)	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NC[5a]H)(O)	110.5580	0.256	2	110.5580	0.066	2	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NHH)(O)	108.3653	0.428	4	108.3653	0.183	4	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NN[5]H)(O)	C(C[6a]C[6a]2)(CCCH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NN[5]H)(O)	107.7220	0.000	1	107.7220	0.000	1	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCCH)	C(CC[6a]CH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NC[6a]H)(O)	113.8365	1.872	2	113.8365	3.503	2	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NCC)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NCC)(O)	110.4435	0.342	2	110.4435	0.117	2	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NCH)(O)	109.7240	0.000	2	109.7240	0.000	2	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NHH)(O)	110.0308	1.155	6	110.0308	1.333	6	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NN[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NN[6a]H)(O)	108.5920	0.000	1	108.5920	0.000	1	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]N)2(CCCH)	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]N)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NHH)(O)	110.2190	0.000	1	110.2190	0.000	1	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CC[6]CH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CC[6]CH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NCH)(O)	107.1620	0.000	1	107.1620	0.000	1	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NCH)(O)	108.6130	0.987	2	108.6130	0.974	2	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NCS)(O)	C(C[6a]C[6a]2)(CC[6a]CO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NCS)(O)	109.9590	0.000	1	109.9590	0.000	1	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NCC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NCC)(O)	108.7940	0.000	1	108.7940	0.000	1	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(NCH)(O)	108.9228	2.228	8	108.9228	4.965	8	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(NHN)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(NHN)(O)	109.2870	2.216	2	109.2870	4.911	2	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(CC[6a]CH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NC[6a]H)(O)	113.9980	0.000	1	113.7380	0.135	2	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(CC[6a]CH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|Cl<1>,1|C<3>,1|H<1>}	C(CC[6a]CH)(NC[6a]H)(O)	113.4780	0.000	1	113.7380	0.135	2	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NCC)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NCC)(O)	111.2570	0.000	1	110.2350	2.089	2	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NCC)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(NCC)(O)	109.2130	0.000	1	110.2350	2.089	2	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]CH)(NCH)(O)	102.1152	1.305	9	103.4053	9.619	11	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]CH)(NCH)(O)	108.9060	0.000	1	103.4053	9.619	11	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NCH)(O)	109.5150	0.000	1	103.4053	9.619	11	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NC[6a]C)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NC[6a]C)(O)	111.5440	0.000	1	111.5440	0.000	1	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NC[6a]H)(O)	108.8644	1.158	5	108.8644	1.341	5	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NHH)(O)	111.0890	0.000	1	109.9160	2.752	2	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NHH)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|H<1>,2|C<3>}	C(CC[6a]CH)(NHH)(O)	108.7430	0.000	1	109.9160	2.752	2	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NHN)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NHN)(O)	108.5024	2.000	12	108.5024	4.001	12	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NN[5]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NN[5]H)(O)	106.8580	0.000	1	106.8580	0.000	1	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CHHO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NCH)(O)	C(C[6a]C[6a]2)(CHHO)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NCH)(O)	109.5680	0.000	1	109.5680	0.000	1	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CHHS)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(NC[6a]S)(O)	C(C[6a]C[6a]2)(CHHS)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(NC[6a]S)(O)	112.4070	0.000	1	112.4070	0.000	1	108.5861	9.094	76	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[4]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:O-1:	C(C[6a]C[6a]2)(C[4]C[4]2H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[4]CH)	C(CC[6a]C[4]H)(C[6a]C[6a]2)(O)	C(C[6a]C[6a]2)(C[4]C[4]2H)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[4]CH){1|C<3>,2|H<1>}	C(CC[6a]C[4]H)(C[6a]C[6a]2)(O)	109.3450	0.000	1	109.3450	0.000	1	109.3450	0.000	1	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CHH)(H)	111.5040	1.363	2	111.5040	1.859	2	111.9823	2.543	7	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CC[6a]H)(H)	111.3090	0.083	2	111.3090	0.007	2	111.9823	2.543	7	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CHH)(H)	112.7500	2.265	3	112.7500	5.130	3	111.9823	2.543	7	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(CC[5]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(CC[5]O)(H)	112.2050	0.000	1	112.2050	0.000	1	110.9758	1.615	8	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(CHH)(H)	109.9175	0.339	2	109.9175	0.115	2	110.9758	1.615	8	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(CHH)(H)	111.0467	1.700	3	111.0467	2.890	3	110.9758	1.615	8	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2S)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2S)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(CHH)(H)	112.1550	0.000	1	112.1550	0.000	1	110.9758	1.615	8	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[6]S[6]2C)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]S[6]2C)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(CHH)(H)	110.4710	0.000	1	110.4710	0.000	1	110.9758	1.615	8	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6]CH)	C(CC[6a]C[6]H)(NC[6a]H)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(NC[6a]H)(O)	108.9140	0.000	1	108.9140	0.000	1	108.9140	0.000	1	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N[5]-3:O-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CN[5]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH)	C(CC[6a]C[6]H)(N[5]C[5]2)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CN[5]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6]CH){1|Cl<1>,1|C<3>,1|S<2>}	C(CC[6a]C[6]H)(N[5]C[5]2)(O)	106.7710	0.000	1	106.7710	0.000	1	109.0127	3.775	3	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N[5]-3:O-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CN[5]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6]CH)	C(CC[6a]C[6]H)(N[5]C[5]2)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CN[5]O)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6]CH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]C[6]H)(N[5]C[5]2)(O)	110.1335	0.110	2	110.1335	0.012	2	109.0127	3.775	3	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:N-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[5,6a]C[6a])(NCHH)(CCH)(H)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(NCHH)(CCH)(H)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CCHN){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C(CC[6a]HN)(CCC)(H)	115.6440	0.000	1	115.6440	0.000	1	115.6440	0.000	1	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:N-4:C-3:H-1:	C[5a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[5a,6a]C[6a])(NCHH)(CCH)(H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5a,6a]C[6a])(NCHH)(CCH)(H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CCHN){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(CC[6a]HN)(CCC)(H)	110.7390	0.000	1	110.7390	0.000	1	110.7390	0.000	1	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:N-4:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(NH3)(CCH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(NH3)(CCH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHN){2|H<1>,3|C<3>}	C(CC[6a]HN)(CHH)(H)	112.7740	0.000	1	112.7740	0.000	1	112.7740	0.000	1	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCHH)(CCH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN)	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(NCHH)(CCH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHN){1|H<1>,2|C<3>}	C(CC[6a]HN)(CHH)(H)	112.9390	0.000	1	112.9390	0.000	1	112.9390	0.000	1	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(NCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NC[6a]H)(O)	C(C[6a]C[6a]2)(NCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NC[6a]H)(O)	110.5850	0.000	1	110.5850	0.000	1	112.5588	4.480	6	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(NCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NHH)(O)	C(C[6a]C[6a]2)(NCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NHH)(O)	113.6670	0.000	1	113.6670	0.000	1	112.5588	4.480	6	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(NCuHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NCuC)(O)	C(C[6a]C[6a]2)(NCuHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NCuC)(O)	111.7110	2.249	2	111.7110	5.056	2	112.5588	4.480	6	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(NH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(NC[4]H)(O)	C(C[6a]C[6a]2)(NH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(NC[4]H)(O)	113.8395	2.739	2	113.8395	7.500	2	112.5588	4.480	6	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(PC[6a]2O)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHP)	C(CC[6a]HP)(CCH)(H)	C(C[6a]C[6a]2)(PC[6a]2O)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]HP)(CCH)(H)	111.0910	0.000	1	111.0910	0.000	1	112.3070	2.957	2	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHP)	C(CC[6a]HP)(CCO)(H)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	C(CC[6a]HP)(CCO)(H)	113.5230	0.000	1	113.5230	0.000	1	112.3070	2.957	2	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:S-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(CC[6a]HS)(CHH)(H)	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	C(CC[6a]HS)(CHH)(H)	113.0053	0.822	4	113.0053	0.676	4	113.6755	0.830	8	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:S-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(CC[6a]HS)(CC[6a]H)(H)	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	C(CC[6a]HS)(CC[6a]H)(H)	114.3458	0.249	4	114.3458	0.062	4	113.6755	0.830	8	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:Si-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(SiC3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CSiCH)	C(CC[6a]SiH)(CSiO)(H)	C(C[6a]C[6a]2)(SiC3)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CSiCH){1|C<3>,2|H<1>}	C(CC[6a]SiH)(CSiO)(H)	116.3670	0.000	1	116.3670	0.000	1	115.7875	0.672	2	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[6a]-3:Si-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(SiC[6a]CC)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CSiCH)	C(CC[6a]SiH)(CSiC)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CSiCH){1|C<3>,2|H<1>}	C(CC[6a]SiH)(CSiC)(H)	115.2080	0.000	1	115.2080	0.000	1	115.7875	0.672	2	110.5016	7.173	236	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:2:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-2:	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(COO)(NN)	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(COO)(NN)	111.5770	0.000	1	111.5770	0.000	1	111.5770	0.000	1	114.7940	8.169	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:2:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHP)	C(CC[6a]HP)(CC[6a]O)(CN)	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHP){1|C<3>,2|H<1>}	C(CC[6a]HP)(CC[6a]O)(CN)	115.7640	0.000	1	115.7640	0.000	1	116.4025	0.815	2	114.7940	8.169	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:2:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHP)	C(CC[6a]HP)(CC[6a]O)(CN)	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	C(CC[6a]HP)(CC[6a]O)(CN)	117.0410	0.000	1	117.0410	0.000	1	116.4025	0.815	2	114.7940	8.169	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCC)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a,6a]C[6a])(CCHH)(CCC)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>}	C(CC[6a]CH)(CHH)(COO)	112.5760	0.000	1	112.5760	0.000	1	112.0685	0.515	2	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a,6a]C[6a])(CCHN)(CCC)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a,6a]C[6a])(CCHN)(CCC)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>}	C(CC[6a]CH)(CHH)(COO)	111.5610	0.000	1	111.5610	0.000	1	112.0685	0.515	2	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CC3)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCO)(CHN)	C(C[6a]C[6a]2)(CC3)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCO)(CHN)	111.5670	0.000	1	111.5670	0.000	1	111.0766	3.984	17	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(COO)	110.1525	1.481	2	110.1525	2.195	2	111.0766	3.984	17	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C[6a](C[6a]C[6a]O)2(CCCH)	C(CC[6a]CH)(CCH)(COO)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C[6a](C[6a]C[6a]O)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCH)(COO)	114.0240	0.000	1	114.0240	0.000	1	111.0766	3.984	17	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(COO)	110.5080	0.000	1	110.5080	0.000	1	111.0766	3.984	17	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCH)(CHO)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|Br<1>,1|C<3>,1|H<1>}	C(CC[6a]CH)(CCH)(CHO)	110.7510	0.000	1	110.7510	0.000	1	111.0766	3.984	17	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CC[5a]CH)(CCC)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[5a]CH)(CCC)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(COO)	109.7010	0.000	1	109.7010	0.000	1	111.0766	3.984	17	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CC[6]CH)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[6]CH)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(COO)	109.1770	0.000	1	109.1770	0.000	1	111.0766	3.984	17	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CC[6a]H)(CCC)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>}	C(CC[6a]CH)(CC[6a]H)(CCC)	114.3065	0.013	2	114.3065	0.000	2	111.0766	3.984	17	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CC[6a]CH)(CCC)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){1|H<1>,1|O<2>,3|C<3>}	C(CC[6a]CH)(CC[6a]H)(COO)	109.3390	0.000	1	109.3390	0.000	1	111.0766	3.984	17	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|Br<1>,1|C<3>,1|H<1>}	C(CC[6a]CH)(CHH)(COO)	112.1190	0.000	1	112.1190	0.000	1	111.0766	3.984	17	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH)	C(CC[6a]CH)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[6a]H)(COO)	112.2240	0.000	1	112.2240	0.000	1	111.0766	3.984	17	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCO)(CSS)	C(C[6a]C[6a]2)(CH3)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCO)(CSS)	110.8700	0.000	1	110.8700	0.000	1	111.0766	3.984	17	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CHSS)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CHSS)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(COO)	106.7780	0.000	1	106.7780	0.000	1	111.0766	3.984	17	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CN[5a]HH)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(COO)	C(C[6a]C[6a]2)(CN[5a]HH)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(COO)	110.8810	0.000	1	110.8810	0.000	1	111.0766	3.984	17	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CSeHH)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC[6a]O)(CSS)	C(C[6a]C[6a]2)(CSeHH)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[6a]O)(CSS)	111.4460	0.000	1	111.4460	0.000	1	111.0766	3.984	17	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-3:	C(C[6a]C[6a]2)(CCCH)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCH)(NOO)	C(C[6a]C[6a]2)(CCCH)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]CH)(CCH)(NOO)	107.8560	0.000	1	107.8560	0.000	1	111.6993	22.348	3	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CNN)(NOO)	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|Cl<1>,1|C<3>,1|H<1>}	C(CC[6a]CH)(CNN)(NOO)	116.9780	0.000	1	116.9780	0.000	1	111.6993	22.348	3	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-3:	C(C[6a]C[6a]2)(CC[6a]CH)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(NOO)	C(C[6a]C[6a]2)(CC[6a]CH)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(NOO)	110.2640	0.000	1	110.2640	0.000	1	111.6993	22.348	3	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CHH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CHH)(COO)	111.6260	0.000	1	111.6260	0.000	1	111.6260	0.000	1	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:P-4:C-3:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a,6a]C[6a])(PC[6a]2Pd)(CCC)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHP)	C(CC[6a]HP)(COO)2	C(C[6a]C[6a,6a]C[6a])(PC[6a]2Pd)(CCC)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHP){2|H<1>,3|C<3>}	C(CC[6a]HP)(COO)2	116.0250	0.000	1	116.0250	0.000	1	116.0250	0.000	1	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHP)	C(CC[6a]HP)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	C(CC[6a]HP)(CC[6a]O)(COO)	114.9455	1.852	2	114.9455	3.430	2	114.7610	3.017	6	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHP)	C(CC[6a]HP)(CC[6a]O)2	C(C[6a]C[6a]2)(PC3)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	C(CC[6a]HP)(CC[6a]O)2	114.8700	0.000	1	114.8700	0.000	1	114.7610	3.017	6	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(PC[6a]2O)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHP)	C(CC[6a]HP)(CHH)(COO)	C(C[6a]C[6a]2)(PC[6a]2O)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	C(CC[6a]HP)(CHH)(COO)	112.0430	0.000	1	112.0430	0.000	1	114.7610	3.017	6	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(PC[6a]CC)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHP)	C(CC[6a]HP)(CC[6a]O)(COO)	C(C[6a]C[6a]2)(PC[6a]CC)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	C(CC[6a]HP)(CC[6a]O)(COO)	115.8810	1.295	2	115.8810	1.678	2	114.7610	3.017	6	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:N-3:	C(C[6a]C[6a]2)(PC3)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCHP)	C(CC[6a]HP)(CC[6a]O)(NOO)	C(C[6a]C[6a]2)(PC3)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	C(CC[6a]HP)(CC[6a]O)(NOO)	116.5250	0.000	1	116.5250	0.000	1	116.5250	0.000	1	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:3:	C[6a]-3:S-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(SCOO)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHS)	C(CC[6a]HS)(CHH)(COO)	C(C[6a]C[6a]2)(SCOO)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>}	C(CC[6a]HS)(CHH)(COO)	114.9460	0.000	1	114.9460	0.000	1	114.9460	0.000	1	112.3508	7.294	32	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:3:4:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(CCCH)(CCC)(H)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]O)(CCCH)	C(CC[6a]CH)(CC[5]H)(CH3)	C(C[6a]C[6a]2)(CCCH)(CCC)(H)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]O)(CCCH){1|C<4>,2|C<3>,2|H<1>}	C(CC[6a]CH)(CC[5]H)(CH3)	114.9370	0.000	1	114.9370	0.000	1	114.9370	0.000	1	114.9370	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CH3)(H)	111.9440	0.000	1	111.9440	0.000	1	111.9440	0.000	1	109.2413	3.339	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCCO)(CCO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH)	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CCCO)(CCO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CCCH){2|O<2>,3|C<3>}	C(CC[6a]CH)(CH3)(O)	111.5210	0.000	1	111.5210	0.000	1	109.2858	2.996	6	109.2413	3.339	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCHH)(O)	111.0880	0.000	1	111.0880	0.000	1	109.2858	2.996	6	109.2413	3.339	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CH3)(O)	109.6210	0.000	1	109.6210	0.000	1	109.2858	2.996	6	109.2413	3.339	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CH3)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CH3)(O)	107.4270	0.000	1	107.4270	0.000	1	109.2858	2.996	6	109.2413	3.339	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)2(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)2(O)	108.0290	0.106	2	108.0290	0.011	2	109.2858	2.996	6	109.2413	3.339	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[3]-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CC[3]O)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCH)	C(C[3]C[3]2H)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CC[3]O)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(C[3]C[3]2H)(CC[6a]CH)(O)	107.1235	0.064	2	107.1235	0.004	2	107.1235	0.004	2	109.2413	3.339	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:1:	C[6a]-3:N-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(NCHH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHN)	C(CC[6a]HN)(CH3)(O)	C(C[6a]C[6a]2)(NCHH)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>}	C(CC[6a]HN)(CH3)(O)	110.6860	0.000	1	110.6860	0.000	1	110.6860	0.000	1	109.2413	3.339	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:1:	C[6a]-3:P-4:C-3:H-1:	C[6,6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6,6a]C[6a])(PO3)(CCO)(H)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(CCHP)	C(CC[6a]HP)(CH3)(O)	C(C[6a]C[6,6a]C[6a])(PO3)(CCO)(H)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(CCHP){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C(CC[6a]HP)(CH3)(O)	109.0620	0.000	1	109.0620	0.000	1	109.0620	0.000	1	109.2413	3.339	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:2:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(CC[5]HH)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHHO)(NO)	C(C[6a]C[6a]2)(CC[5]HH)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHHO)(NO)	107.8440	0.824	2	107.8440	0.680	2	107.8440	0.680	2	107.8440	0.680	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCCH)(CHH)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCCH)(CHH)	109.8335	0.310	2	109.8335	0.096	2	110.7803	2.058	6	111.5865	2.464	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CCHH)(CNiC)	C(C[6a]C[6a]2)(CCHH)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CCHH)(CNiC)	111.2980	0.000	1	111.2980	0.000	1	110.7803	2.058	6	111.5865	2.464	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CCHN)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CH3)(CHH)	109.7460	0.000	1	109.7460	0.000	1	110.7803	2.058	6	111.5865	2.464	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CC[6]HH)(CCC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CC[6]HH)(CCC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CH3)(CHH)	113.4270	0.000	1	113.4270	0.000	1	110.7803	2.058	6	111.5865	2.464	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH)	C(CC[6a]CH)(CH3)(CHH)	C(C[6a]C[6a]2)(CC[6a]HH)(CCC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CH3)(CHH)	110.5440	0.000	1	110.5440	0.000	1	110.7803	2.058	6	111.5865	2.464	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:3:	C[6a]-3:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-3:	C(C[6a]C[6a]2)(CH3)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CC[6]HP)(NReH)	C(C[6a]C[6a]2)(CH3)(CCN)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CC[6]HP)(NReH)	112.0290	0.000	1	112.0290	0.000	1	112.0290	0.000	1	111.5865	2.464	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:3:	C[6a]-3:P-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:P-4:C-3:	C(C[6a]C[6a]2)(PC[6a]2O)(CCP)(H)	C[6a](C[6a]C[6a]H)2(CCHP)	C(CC[6a]HP)(PC[6a]2O)(CHH)	C(C[6a]C[6a]2)(PC[6a]2O)(CCP)(H)	C[6a](C[6a]C[6a]H)2(CCHP){1|C<3>,2|H<1>}	C(CC[6a]HP)(PC[6a]2O)(CHH)	112.1000	0.000	1	112.1000	0.000	1	112.1000	0.000	1	111.5865	2.464	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:1:	3:3:4:	4:4:3:	C[6a]-3:P[6]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:P[4]-4:C-3:	C(C[6a]C[6a]2)(P[6]O[6]2O)(CP[4]C)(H)	C[6a](C[6a]C[6a]H)2(CP[6]CH)	C(CC[6a]P[6]H)(P[4]N[4]2N)(CHH)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CP[4]C)(H)	C[6a](C[6a]C[6a]H)2(CP[6]CH){1|C<3>,2|H<1>}	C(CC[6a]P[6]H)(P[4]N[4]2N)(CHH)	113.5270	0.020	2	113.5270	0.000	2	113.5270	0.000	2	111.5865	2.464	10	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	3:4:1:	C[6a]-3:S-4:C-3:N-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(SC[6]OO)(CC[6a]O)(NN)	C[6a](C[6a]C[6a]H)2(CCNS)	C(C[6a]C[6a]2)(CC[6a]NS)(O)	C(C[6a]C[6a]2)(SC[6]OO)(CC[6a]O)(NN)	C[6a](C[6a]C[6a]H)2(CCNS){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]NS)(O)	111.3230	0.000	1	111.3230	0.000	1	111.7850	0.166	3	111.7850	0.166	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	3:4:1:	C[6a]-3:S-4:C-3:N-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(NN)	C[6a](C[6a]C[6a]H)2(CCNS)	C(C[6a]C[6a]2)(CC[6a]NS)(O)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(NN)	C[6a](C[6a]C[6a]H)2(CCNS){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]NS)(O)	112.0160	0.112	2	112.0160	0.012	2	111.7850	0.166	3	111.7850	0.166	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:O-2:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO)	C(CC[6a]CO)(O)2	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO){2|H<1>,3|C<3>}	C(CC[6a]CO)(O)2	110.7535	1.392	2	110.7535	1.938	2	110.7535	1.938	2	109.3742	4.399	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CCHH)(CHO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(H)(O)	105.6900	0.000	1	105.6900	0.000	1	106.5295	1.410	2	109.3742	4.399	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CH3)(CHO)(OC)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO)	C(CC[6a]CO)(H)(O)	C(C[6a]C[6a]2)(CH3)(CHO)(OC)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO){1|H<1>,2|C<3>}	C(CC[6a]CO)(H)(O)	107.3690	0.000	1	107.3690	0.000	1	106.5295	1.410	2	109.3742	4.399	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(O)2	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(O)2	109.9604	1.592	5	109.9604	2.535	5	109.9604	2.535	5	109.3742	4.399	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCH)(COO)(CN)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(CN)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OC)(O)	109.6300	0.000	1	109.6300	0.000	1	109.6300	0.000	1	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:N-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCH)(COO)(NC)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCCH)(COO)(NC)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(OC)(O)	106.1755	1.737	2	106.1755	3.018	2	106.1567	1.510	3	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:N-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(NC)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NC)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(OC)(O)	106.1190	0.000	1	106.1190	0.000	1	106.1567	1.510	3	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CCCO)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CCCO){1|H<1>,4|C<3>}	C(CC[6a]CO)(OH)(O)	111.7550	0.000	1	111.7550	0.000	1	110.8113	0.836	3	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO){2|H<1>,3|C<3>}	C(CC[6a]CO)(OC)(O)	110.7500	0.000	1	110.7500	0.000	1	110.8113	0.836	3	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO)	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(COO)(OC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO){2|H<1>,3|C<3>}	C(CC[6a]CO)(OC[6])(O)	109.9290	0.000	1	109.9290	0.000	1	110.8113	0.836	3	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:H-1:	C(C[6a]C[6a]2)(CN[6a]HH)(CHO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OH)(H)	C(C[6a]C[6a]2)(CN[6a]HH)(CHO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OH)(H)	106.1270	0.000	1	106.1270	0.000	1	106.1270	0.000	1	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCCO)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCCO)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	111.8740	0.000	1	111.8740	0.000	1	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	105.6930	0.000	1	105.6930	0.000	1	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	107.3630	0.000	1	107.3630	0.000	1	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	106.9450	2.327	3	106.9450	5.416	3	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHO)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHO)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	111.6210	0.000	1	111.6210	0.000	1	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]CO)(OC)(O)	109.6800	0.095	2	109.6563	0.006	3	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CCHO)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	109.6090	0.000	1	109.6563	0.006	3	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[5a]HH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[5a]HH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]CO)(OC)(O)	109.5420	0.000	1	109.5420	0.000	1	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	105.1653	3.492	4	105.1653	12.193	4	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6]HN)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6]HN)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	107.5130	0.000	1	107.5130	0.000	1	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	110.2863	5.064	3	110.2863	25.646	3	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCCO){1|H<1>,2|C<3>}	C(CC[6a]CO)(OC)(O)	109.5320	0.000	1	109.5320	0.000	1	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	110.9250	0.000	1	110.9250	0.000	1	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC[6])(O)	108.6295	1.370	4	108.6295	1.876	4	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OP)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(OP)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	107.7990	0.000	1	107.7990	0.000	1	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|Br<1>,1|C<3>,1|H<1>}	C(CC[6a]CO)(OC)(O)	112.3670	0.000	1	108.8645	24.535	2	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	105.3620	0.000	1	108.8645	24.535	2	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OH)(O)	113.5880	0.000	1	113.5880	0.000	1	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OP)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(OP)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]CO)(OC)(O)	108.8520	0.000	1	108.8520	0.000	1	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	115.5600	0.000	1	115.5600	0.000	1	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	110.6878	1.449	6	110.6878	2.099	6	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC[5,6])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC[5,6])(O)	108.4750	0.000	1	108.4750	0.000	1	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC[5])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC[5])(O)	109.8125	2.068	2	109.8125	4.278	2	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC[6])(O)	109.8940	1.566	5	109.8940	2.452	5	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OH)(O)	109.1405	0.531	2	109.1405	0.282	2	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CF3)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CF3)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	111.9420	0.000	1	111.9420	0.000	1	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHN)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	114.7055	0.282	2	114.7055	0.080	2	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	112.0470	0.000	1	112.0470	0.000	1	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	106.5550	0.182	2	106.5550	0.033	2	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHO)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CHHO)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]CO)(OH)(O)	107.8710	0.594	2	107.8710	0.353	2	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OC)(O)	113.1285	0.730	2	113.1285	0.534	2	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(OH)(O)	C(C[6a]C[6a]2)(CHOO)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(OH)(O)	113.2690	0.000	1	113.2690	0.000	1	109.5722	8.552	58	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	C[6a](C[6a]C[6a]H)2(CCCS)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	C[6a](C[6a]C[6a]H)2(CCCS){1|C<3>,2|H<1>}	C(CC[6a]CS)(OC)(O)	107.6710	0.000	1	107.6710	0.000	1	107.6710	0.000	1	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[5]-4:C-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(CN)	C[6a](C[6a]C[6a]H)2(CC[5]CC)	C(CC[6a]C[5]C)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(CN)	C[6a](C[6a]C[6a]H)2(CC[5]CC){1|C<3>,2|H<1>}	C(CC[6a]C[5]C)(OC)(O)	110.5940	0.000	1	110.5940	0.000	1	110.5940	0.000	1	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[5]-4:C-3:N-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(NC)	C[6a](C[6a]C[6a]H)2(CC[5]CN)	C(CC[6a]C[5]N)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(NC)	C[6a](C[6a]C[6a]H)2(CC[5]CN){1|C<3>,2|H<1>}	C(CC[6a]C[5]N)(OC)(O)	112.1390	0.000	1	112.1390	0.000	1	112.1390	0.000	1	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[5]-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	C(CC[6a]C[5]O)(OC)(O)	108.5150	0.000	1	108.5150	0.000	1	111.1690	16.317	4	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[5]-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(CC[6a]C[5]O)(OH)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	C(CC[6a]C[5]O)(OH)(O)	109.4860	0.049	2	109.4860	0.002	2	111.1690	16.317	4	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[5]-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2N)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2N)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	C(CC[6a]C[5]O)(OC)(O)	117.1890	0.000	1	117.1890	0.000	1	111.1690	16.317	4	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[6a]-3:C[6]-4:C-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(COO)(CN)	C[6a](C[6a]C[6a]H)2(CC[6]CC)	C(CC[6a]C[6]C)(OC)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(COO)(CN)	C[6a](C[6a]C[6a]H)2(CC[6]CC){1|C<3>,2|H<1>}	C(CC[6a]C[6]C)(OC)(O)	108.2530	0.669	5	108.2530	0.447	5	108.2530	0.447	5	109.4640	8.099	78	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:2:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:O-2:	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(NS)(OC)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]CO)(NS)(OC)	107.1190	0.000	1	107.1190	0.000	1	107.1190	0.000	1	107.1190	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:2:3:	C[6a]-3:C-4:C-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:C-3:	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OC[6a])(CCI)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OC[6a])(CCI)	110.1540	0.000	1	110.1540	0.000	1	110.1540	0.000	1	110.1540	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a,6a]C[6a])(CF3)(CNO)(OH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO)	C(CC[6a]CO)(NCH)(O)	C(C[6a]C[6a,6a]C[6a])(CF3)(CNO)(OH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO){2|H<1>,3|C<3>}	C(CC[6a]CO)(NCH)(O)	112.2290	0.000	1	112.2290	0.000	1	111.2905	1.762	2	109.3516	5.310	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(CNO)(OC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO)	C(CC[6a]CO)(NCH)(O)	C(C[6a]C[6a,6a]C[6a])(CH3)(CNO)(OC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCO){2|H<1>,3|C<3>}	C(CC[6a]CO)(NCH)(O)	110.3520	0.000	1	110.3520	0.000	1	111.2905	1.762	2	109.3516	5.310	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(CC[6a]H)(H)	108.9750	0.000	1	108.9750	0.000	1	110.2040	10.255	4	109.3516	5.310	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CF3)(CCH)(OSi)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CF3)(CCH)(OSi)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(CC[6a]H)(H)	114.8270	0.000	1	114.8270	0.000	1	110.2040	10.255	4	109.3516	5.310	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CH3)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(CC[6a]C)(H)	107.4770	0.000	1	108.5070	2.122	2	110.2040	10.255	4	109.3516	5.310	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CH3)(CCH)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|N<2>,2|H<1>}	C(CC[6a]CO)(CC[6a]C)(H)	109.5370	0.000	1	108.5070	2.122	2	110.2040	10.255	4	109.3516	5.310	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHO)(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHO)(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]CO)(NC[6a]H)(O)	105.9860	0.000	1	105.9860	0.000	1	108.6892	3.718	11	109.3516	5.310	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(NC[6a]H)(O)	108.2905	1.831	2	108.2905	3.351	2	108.6892	3.718	11	109.3516	5.310	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(NCH)(O)	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(NCH)(O)	108.2690	0.000	1	108.2690	0.000	1	108.6892	3.718	11	109.3516	5.310	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(NC[6]H)(O)	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(NC[6]H)(O)	110.9010	0.000	1	110.9010	0.000	1	108.6892	3.718	11	109.3516	5.310	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(NC[6a]H)(O)	109.3097	2.393	3	109.3097	5.729	3	108.6892	3.718	11	109.3516	5.310	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(OC)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCO)	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(OC)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(NC[6a]H)(O)	110.3570	0.000	1	110.3570	0.000	1	108.6892	3.718	11	109.3516	5.310	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(OC)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(NC[6a]H)(O)	106.3500	0.000	1	106.3500	0.000	1	108.6892	3.718	11	109.3516	5.310	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(NC[6a]H)(O)	109.2080	0.000	1	109.2080	0.000	1	108.6892	3.718	11	109.3516	5.310	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:3:3:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:N-3:	C(C[6a]C[6a]2)(CH3)(CNN)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(NHH)2	C(C[6a]C[6a]2)(CH3)(CNN)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(NHH)2	108.8710	0.000	1	108.8710	0.000	1	108.8710	0.000	1	108.8710	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)2(O)	107.3900	0.643	2	107.3900	0.414	2	108.6990	2.825	7	108.4091	2.499	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3)	C(CC[6a]CC)(CH3)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(CH3)(O)	112.0130	0.000	1	112.0130	0.000	1	108.6990	2.825	7	108.4091	2.499	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-3:C-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)2(O)	108.5250	0.818	4	108.5250	0.669	4	108.6990	2.825	7	108.4091	2.499	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCHH)(CCO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(CH3)(O)	C(C[6a]C[6a]2)(CCHH)(CCO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(CH3)(O)	107.8390	0.000	1	107.8390	0.000	1	107.3945	0.395	2	108.4091	2.499	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CH3)(CCO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(CC[6a]HH)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(CC[6a]HH)(O)	106.9500	0.000	1	106.9500	0.000	1	107.3945	0.395	2	108.4091	2.499	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:2:	3:3:4:	4:4:3:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]HO)(CCC)(OH)	C[6a](C[6a]C[6a]H)2(CCCO)	C(CC[6a]CO)(CH3)(COO)	C(C[6a]C[6a]2)(CC[6a]HO)(CCC)(OH)	C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>}	C(CC[6a]CO)(CH3)(COO)	108.1430	0.000	1	108.1430	0.000	1	108.1430	0.000	1	108.1430	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	3:4:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	C[6a](C[6a]C[6a]H)2(CC3)	C(C[6a]C[6a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CC)(O)	112.2330	0.000	1	112.2330	0.000	1	112.2330	0.000	1	111.0760	2.677	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	3:4:1:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5]O)(NCH)	C[6a](C[6a]C[6a]H)2(CCCN)	C(N[5]C[5]2)(CC[6a]CN)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5]O)(NCH)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]CN)(O)	109.9190	0.000	1	109.9190	0.000	1	109.9190	0.000	1	111.0760	2.677	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)(CHH)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CH3)(CHH)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,2|C<4>}	C(CC[6a]CC)(H)2	109.8000	2.168	2	109.8000	4.700	2	109.8000	4.700	2	106.5157	11.868	6	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(H)(O)	101.8620	0.000	1	101.8620	0.000	1	103.6923	2.769	3	106.5157	11.868	6	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(H)(O)	104.6075	0.716	2	104.6075	0.513	2	103.6923	2.769	3	106.5157	11.868	6	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CH3)(CHO)(NCN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCN)	C(CC[6a]CN)(H)(O)	C(C[6a]C[6a]2)(CH3)(CHO)(NCN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCN){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]CN)(H)(O)	108.4170	0.000	1	108.4170	0.000	1	108.4170	0.000	1	106.5157	11.868	6	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C[5a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[5a,6a]C[6a])(CCCH)(COO)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(CCCH)(COO)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CC3){1|H<1>,1|N<3>,3|C<3>}	C(CC[6a]CC)(OC)(O)	109.9282	2.469	4	109.9282	6.096	4	109.9282	6.096	4	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3)	C(CC[6a]CC)(NN)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3){1|H<1>,2|C<3>}	C(CC[6a]CC)(NN)(H)	109.5230	0.000	1	109.5230	0.000	1	108.3385	2.806	2	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:H-1:	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(NC[6a])(H)	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(NC[6a])(H)	107.1540	0.000	1	107.1540	0.000	1	108.3385	2.806	2	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OC)(O)	105.8290	0.000	1	105.8290	0.000	1	109.7997	8.659	12	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OC)(O)	108.0460	0.964	2	108.0460	0.930	2	109.7997	8.659	12	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]ClH)(COO)2	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]ClH)(COO)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|C<4>}	C(CC[6a]CC)(OC)(O)	112.3860	1.037	2	112.3860	1.075	2	109.7997	8.659	12	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(COO)2	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(COO)2	C[6a](C[6a]C[6a]H)2(CC3){1|C<2>,1|C<3>,1|H<1>}	C(CC[6a]CC)(OC)(O)	111.6990	2.412	4	111.6990	5.818	4	109.7997	8.659	12	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OC)(O)	108.0357	2.892	3	108.0357	8.364	3	109.7997	8.659	12	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(NCC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCN)	C(CC[6a]CN)(OC[6])(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NCC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCN){1|H<1>,2|C<3>}	C(CC[6a]CN)(OC[6])(O)	111.1090	0.000	1	111.1090	0.000	1	109.5159	2.931	7	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(NHP)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(NHP)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(OC)(O)	109.9800	0.000	1	109.9800	0.000	1	109.5159	2.931	7	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHN)(COO)(NHP)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CCHN)(COO)(NHP)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(OC)(O)	107.8110	0.000	1	107.8110	0.000	1	109.5159	2.931	7	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(OC)(O)	108.6900	0.000	1	108.6900	0.000	1	109.5159	2.931	7	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(OC)(O)	108.3505	0.815	2	108.3505	0.665	2	109.5159	2.931	7	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-3:N-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CHHN)(COO)(NCC)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CHHN)(COO)(NCC)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(OC)(O)	112.3200	0.000	1	112.3200	0.000	1	109.5159	2.931	7	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:N-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(COO)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(COO)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(OC)(O)	109.4240	0.000	1	109.4240	0.000	1	111.4853	3.881	3	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:N-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(COO)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(COO)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(OC)(O)	113.3490	0.000	1	113.3490	0.000	1	111.4853	3.881	3	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:N-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]H)(COO)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]H)(COO)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(OC)(O)	111.6830	0.000	1	111.6830	0.000	1	111.4853	3.881	3	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[6a]-3:C[6]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(COO)	C[6a](C[6a]C[6a]H)2(CC[6]CC)	C(CC[6a]C[6]C)(OC)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(COO)	C[6a](C[6a]C[6a]H)2(CC[6]CC){1|C<3>,2|H<1>}	C(CC[6a]C[6]C)(OC)(O)	112.8780	0.000	1	112.8780	0.000	1	112.8780	0.000	1	109.9287	5.861	29	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:Br-1:	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(CHH)(Br)	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(CHH)(Br)	110.6270	0.000	1	110.6270	0.000	1	110.6270	0.000	1	111.4875	2.101	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC3){1|H<1>,2|C<3>}	C(CC[6a]CC)(CHH)(H)	110.4700	0.000	1	110.4700	0.000	1	112.0360	4.905	2	111.4875	2.101	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(CHH)(H)	113.6020	0.000	1	113.6020	0.000	1	112.0360	4.905	2	111.4875	2.101	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:3:1:	C[6a]-3:C[6]-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(COO)	C[6a](C[6a]C[6a]H)2(CC[6]CC)	C(CC[6a]C[6]C)(NHH)(O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNO)(COO)	C[6a](C[6a]C[6a]H)2(CC[6]CC){1|C<3>,2|H<1>}	C(CC[6a]C[6]C)(NHH)(O)	111.2510	0.000	1	111.2510	0.000	1	111.2510	0.000	1	111.4875	2.101	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(CC[6a]CH)(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(CC[6a]CH)(O)	108.1960	0.000	1	108.1960	0.000	1	108.8173	0.388	3	108.8173	0.388	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:3:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)(CCO)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)2(O)	109.1280	0.444	2	109.1280	0.197	2	108.8173	0.388	3	108.8173	0.388	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:4:	3:3:4:	3:4:1:	C[6a]-3:C-4:C-3:C-4:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]O)(CH3)	C[6a](C[6a]C[6a]H)2(CC3)	C(N[5a]C[5a]2)(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]O)(CH3)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(N[5a]C[5a]2)(CC[6a]CC)(O)	106.3440	0.000	1	106.3440	0.000	1	108.5570	9.795	2	108.5570	9.795	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:3:4:	3:3:4:	3:4:1:	C[6a]-3:C-4:C-3:C-4:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5a]O)(CCHH)	C[6a](C[6a]C[6a]H)2(CC3)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CC)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5a]O)(CCHH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]CC)(O)	110.7700	0.000	1	110.7700	0.000	1	108.5570	9.795	2	108.5570	9.795	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:2:4:	4:1:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:N[6a]-2:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]N[6a])(CH3)2(CHH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3)	C(CC[6a]CC)(H)2	C(C[6a]C[6a]N[6a])(CH3)2(CHH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(H)2	109.1630	0.000	1	109.1630	0.000	1	109.1630	0.000	1	109.1630	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)2(CHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CH3)2(CHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,1|C<4>,1|N<3>}	C(CC[6a]CC)(H)2	112.0270	0.000	1	112.2495	0.099	2	111.7323	3.986	6	110.1363	8.920	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)2(CHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3)	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CH3)2(CHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|C<3>,2|C<4>}	C(CC[6a]CC)(H)2	112.4720	0.000	1	112.2495	0.099	2	111.7323	3.986	6	110.1363	8.920	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)2(CHH)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CH3)2(CHH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|C<4>}	C(CC[6a]CC)(H)2	111.1675	4.318	2	111.4737	6.342	4	111.7323	3.986	6	110.1363	8.920	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)2(CHH)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CH3)2(CHH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(H)2	111.8210	0.000	1	111.4737	6.342	4	111.7323	3.986	6	110.1363	8.920	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)2(CHH)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CH3)2(CHH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<4>,2|C<3>}	C(CC[6a]CC)(H)2	111.7390	0.000	1	111.4737	6.342	4	111.7323	3.986	6	110.1363	8.920	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:1:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:H-1:O-1:	C(C[6a]C[6a]2)(CCCH)(CH3)(CHO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCCH)(CH3)(CHO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(H)(O)	105.9795	0.026	2	105.9795	0.001	2	105.9795	0.001	2	110.1363	8.920	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:1:1:	C[6a]-3:C-4:N-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(CH3)(NH3)(COO)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(O)2	C(C[6a]C[6a]2)(CH3)(NH3)(COO)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(O)2	108.8740	0.000	1	108.8740	0.000	1	108.8740	0.000	1	110.1363	8.920	9	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[5a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[5a,6a]C[6a])(CH3)2(COO)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[5a,6a]C[6a])(CH3)2(COO)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(CC3){1|H<1>,1|N<3>,3|C<3>}	C(CC[6a]CC)(OC)(O)	113.3680	0.000	1	113.3680	0.000	1	113.3680	0.000	1	108.2127	8.303	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3)	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CCHH)(COO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3){2|H<1>,3|C<3>}	C(CC[6a]CC)(OH)(O)	109.2130	0.000	1	109.2130	0.000	1	109.7815	0.646	2	108.2127	8.303	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HN)(CCHH)(COO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC3){2|H<1>,3|C<3>}	C(CC[6a]CC)(OC)(O)	110.3500	0.000	1	110.3500	0.000	1	109.7815	0.646	2	108.2127	8.303	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-2:H-1:	C(C[6a]C[6a]2)(CC[6a]2H)(CH3)(CHN)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(NN[5])(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CH3)(CHN)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(NN[5])(H)	110.1260	0.000	1	110.1260	0.000	1	110.1260	0.000	1	108.2127	8.303	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(CH3)(COO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CH3)(COO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OC)(O)	111.0470	0.000	1	111.0470	0.000	1	107.6457	7.810	18	108.2127	8.303	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(CHHN)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OC)(O)	104.3060	3.094	3	104.3060	9.570	3	107.6457	7.810	18	108.2127	8.303	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)2(COO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC3)	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CCHH)2(COO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OH)(O)	111.0770	0.000	1	111.0770	0.000	1	107.6457	7.810	18	108.2127	8.303	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)2(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CCHH)2(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OC)(O)	107.2670	0.573	2	107.2670	0.328	2	107.6457	7.810	18	108.2127	8.303	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CC[6]HH)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OH)(O)	106.1110	0.000	1	106.1110	0.000	1	107.6457	7.810	18	108.2127	8.303	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OC)(O)	106.8700	0.000	1	106.8700	0.000	1	107.6457	7.810	18	108.2127	8.303	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OC)(O)	108.3885	0.251	2	108.3885	0.063	2	107.6457	7.810	18	108.2127	8.303	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OC)(O)	106.2125	0.460	2	106.2125	0.212	2	107.6457	7.810	18	108.2127	8.303	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)2(COO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(CC[6a]CC)(OC)(O)	C(C[6a]C[6a]2)(CH3)2(COO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,1|H<1>,1|N<3>}	C(CC[6a]CC)(OC)(O)	111.0855	3.365	2	111.0855	11.324	2	107.6457	7.810	18	108.2127	8.303	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)2(COO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC3)	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CH3)2(COO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OH)(O)	109.2850	1.014	2	109.2850	1.028	2	107.6457	7.810	18	108.2127	8.303	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CH3)2(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OH)(O)	C(C[6a]C[6a]2)(CH3)2(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|Br<1>,1|C<3>,1|H<1>}	C(CC[6a]CC)(OH)(O)	105.1220	0.000	1	105.1220	0.000	1	107.6457	7.810	18	108.2127	8.303	22	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:2:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-2:	C(C[6a]C[6a]2)(CH3)2(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(OCu)2	C(C[6a]C[6a]2)(CH3)2(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(OCu)2	106.7145	0.668	4	106.7145	0.446	4	106.9420	0.406	6	106.9420	0.406	6	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:2:2:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-2:	C(C[6a]C[6a]2)(CH3)2(COO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(ONi)2	C(C[6a]C[6a]2)(CH3)2(COO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(ONi)2	107.3970	0.260	2	107.3970	0.068	2	106.9420	0.406	6	106.9420	0.406	6	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[5a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[5a,6a]C[6a])(CH3)2(CCH)	C[6a](C[5a,6a]C[5a,6a]C[5,5a])(C[6a]C[6a]H)(CC3)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[5a,6a]C[6a])(CH3)2(CCH)	C[6a](C[5a,6a]C[5a,6a]C[5,5a])(C[6a]C[6a]H)(CC3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(CC[6a]CC)(CHH)(H)	110.8610	0.000	1	110.8610	0.000	1	112.0075	2.629	2	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[5a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[5a,6a]C[6a])(CH3)2(CCH)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]O)(CC3)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[5a,6a]C[6a])(CH3)2(CCH)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]O)(CC3){4|C<3>}	C(CC[6a]CC)(CHH)(H)	113.1540	0.000	1	113.1540	0.000	1	112.0075	2.629	2	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6,6a]C[6a])(CH3)2(CCH)	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]O)(CC3)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6,6a]C[6a])(CH3)2(CCH)	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]O)(CC3){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]CC)(CHH)(H)	109.0960	0.000	1	109.0960	0.000	1	109.0960	0.000	1	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a,6a]-3:C[6,6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6,6a])(CH3)2(CCH)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6,6a]C[6,6a]O[6])(CC3)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a,6a]C[6,6a])(CH3)2(CCH)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6,6a]C[6,6a]O[6])(CC3){1|C<4>,4|C<3>}	C(CC[6a]CC)(CHH)(H)	111.5520	2.495	3	111.5520	6.225	3	111.5520	6.225	3	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CH3)2(CCH)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CC3)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)2(CCH)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CC3){1|C<4>,3|C<3>}	C(CC[6a]CC)(CHH)(H)	110.0807	1.017	3	110.6755	2.105	4	110.6755	2.105	4	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a,6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CH3)2(CCH)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CC3)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)2(CCH)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CC3){1|H<1>,3|C<3>}	C(CC[6a]CC)(CHH)(H)	112.4600	0.000	1	110.6755	2.105	4	110.6755	2.105	4	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHO)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(CHH)(H)	108.2600	0.000	1	108.2600	0.000	1	109.5272	0.951	8	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(CCH)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC3)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(CCH)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(CHH)(H)	110.3035	0.614	2	110.3035	0.378	2	109.5272	0.951	8	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(CHHS)(CCH)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHS)(CCH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(CHH)(H)	108.0060	0.000	1	108.0060	0.000	1	109.5272	0.951	8	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)2(CCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CH3)2(CCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<2>,1|C<3>,1|H<1>}	C(CC[6a]CC)(CCH)(H)	110.0810	0.000	1	110.0810	0.000	1	109.5272	0.951	8	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHO)(CF3)(CCH)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CHHO)(CF3)(CCH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(CHH)(H)	110.1970	0.000	1	110.1970	0.000	1	109.5272	0.951	8	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHO)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CHHO)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(CCH)(H)	109.5335	0.633	2	109.5335	0.401	2	109.5272	0.951	8	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC3)	C(CC[6a]CC)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(NC[6a]H)(O)	108.1480	2.942	2	108.1480	8.653	2	109.5759	6.277	7	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CCHH)(CH3)(CNO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(NC[6a]H)(O)	108.0580	0.000	1	108.0580	0.000	1	109.5759	6.277	7	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CNO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(NCH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CNO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(NCH)(O)	110.3620	0.000	1	110.3620	0.000	1	109.5759	6.277	7	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CH3)2(CNO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(NHH)(O)	C(C[6a]C[6a]2)(CH3)2(CNO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(NHH)(O)	107.3500	0.000	1	107.3500	0.000	1	109.5759	6.277	7	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CHHS)(CH3)(CNO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3)	C(CC[6a]CC)(NC[6a]H)(O)	C(C[6a]C[6a]2)(CHHS)(CH3)(CNO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(NC[6a]H)(O)	112.4825	0.401	2	112.4825	0.161	2	109.5759	6.277	7	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:C[6]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CC[6]CC)	C(CC[6a]C[6]C)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CC[6]CC){1|C<3>,2|H<1>}	C(CC[6a]C[6]C)(CHH)(H)	106.7370	1.165	2	106.7370	1.358	2	106.7370	1.358	2	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[6a]-3:N-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCHH)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CCCN)	C(CC[6a]CN)(CHH)(H)	C(C[6a]C[6a]2)(NCHH)(CH3)(CCH)	C[6a](C[6a]C[6a]H)2(CCCN){1|C<3>,2|H<1>}	C(CC[6a]CN)(CHH)(H)	110.5890	0.000	1	110.5890	0.000	1	110.5890	0.000	1	109.9207	4.056	28	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:2:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-2:	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(CNO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(NCH)(OAl)	C(C[6a]C[6a]2)(CC[5a]HH)(CCHH)(CNO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(NCH)(OAl)	109.9520	0.000	1	109.9520	0.000	1	109.9520	0.000	1	109.5050	4.424	5	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:3:2:	C[6a]-3:C[3]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:N-2:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(CNN)	C[6a](C[6a]C[6a]H)2(CC[3]CC)	C(CC[6a]C[3]C)(NHH)(NO)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(CNN)	C[6a](C[6a]C[6a]H)2(CC[3]CC){1|C<3>,2|H<1>}	C(CC[6a]C[3]C)(NHH)(NO)	109.3932	2.411	4	109.3932	5.815	4	109.3932	5.815	4	109.5050	4.424	5	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CCHH)(CF3)(CCO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(CCHH)(O)	C(C[6a]C[6a]2)(CCHH)(CF3)(CCO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(CCHH)(O)	109.7900	0.000	1	109.7900	0.000	1	106.8000	2.374	23	106.8000	2.374	23	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CCO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(CCHH)(O)	C(C[6a]C[6a]2)(CC[6a]HH)(CCHH)(CCO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(CCHH)(O)	103.5340	0.000	1	103.5340	0.000	1	106.8000	2.374	23	106.8000	2.374	23	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:4:1:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6a]C[6a]2)(CH3)2(CCO)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)2(O)	C(C[6a]C[6a]2)(CH3)2(CCO)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)2(O)	106.8131	1.277	21	106.8131	1.630	21	106.8000	2.374	23	106.8000	2.374	23	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	3:4:4:3:	3:3:4:	4:4:2:	C[6a]-3:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(CH3)2(CCN)	C[6a](C[6a]C[6a]H)2(CC3)	C(CC[6a]CC)(CC3)(NO)	C(C[6a]C[6a]2)(CH3)2(CCN)	C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>}	C(CC[6a]CC)(CC3)(NO)	110.9180	0.037	2	110.9180	0.001	2	110.9180	0.001	2	110.9180	0.001	2	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	3:4:1:	C-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCCH){2|C<3>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	108.2610	0.000	1	108.2610	0.000	1	110.0770	6.596	2	109.9386	6.691	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	3:4:1:	C-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[6a]CH)(O)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]CH)(O)	111.8930	0.000	1	111.8930	0.000	1	110.0770	6.596	2	109.9386	6.691	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	3:4:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6]-3:C-4:H-1:	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[6]H)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6]C[6,6a]N[6])(CC[6a]C[5]H)(H)	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[6]H)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(C[6]C[6,6a]N[6])(CC[6a]C[5]H)(H)	114.8570	0.000	1	114.8570	0.000	1	114.8570	0.000	1	109.9386	6.691	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	3:4:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CN[5a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(N[5a]C[5a]N[5a])(CC[6a]C[5]H)(O)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CN[5a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(N[5a]C[5a]N[5a])(CC[6a]C[5]H)(O)	109.3000	1.571	4	109.3000	2.469	4	109.3000	2.469	4	109.9386	6.691	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	3:4:1:	C[6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	N[5a]-3:C-4:O-1:	C(C[6]C[6,6a]N[6]C)(C[6a]C[6a]2)(CN[5a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(N[5a]C[5a]N[5a])(CC[6a]C[6]H)(O)	C(C[6]C[6,6a]N[6]C)(C[6a]C[6a]2)(CN[5a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(N[5a]C[5a]N[5a])(CC[6a]C[6]H)(O)	107.2980	0.000	1	107.2980	0.000	1	107.2980	0.000	1	109.9386	6.691	8	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:1:1:	C[6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-1:O-1:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(O)2	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(O)2	107.5790	0.000	1	107.5790	0.000	1	107.5790	0.000	1	107.5790	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:2:1:	C-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(CC[6a]C[5]H)(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(OC)(O)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(OC)(O)	110.0213	0.756	3	110.0213	0.571	3	110.0213	0.571	3	110.5256	1.632	7	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:2:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(OH)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(OH)(O)	110.1380	0.000	1	110.1380	0.000	1	111.2207	3.055	3	110.5256	1.632	7	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:2:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(OC)(O)	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(OC)(O)	113.2370	0.000	1	113.2370	0.000	1	111.2207	3.055	3	110.5256	1.632	7	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:2:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(OC)(O)	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(OC)(O)	110.2870	0.000	1	110.2870	0.000	1	111.2207	3.055	3	110.5256	1.632	7	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:2:1:	C[6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(OC)(O)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(COO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(OC)(O)	109.9530	0.000	1	109.9530	0.000	1	109.9530	0.000	1	110.5256	1.632	7	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(CC[6a]N[5a]H)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH)	C(CC[6a]CH)(CHH)(H)	C(CC[6a]N[5a]H)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>}	C(CC[6a]CH)(CHH)(H)	110.0910	0.689	2	110.0910	0.474	2	110.0910	0.474	2	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5,5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5,5]CH)	C(CC[5,5]C[6a]H)(CHH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5,5]CH){1|C<3>,2|H<1>}	C(CC[5,5]C[6a]H)(CHH)(H)	111.9770	0.000	1	111.9770	0.000	1	111.9770	0.000	1	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5,6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]CH)	C(CC[5,6]C[6a]H)(CC[6a]H)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]CH){1|C<3>,1|H<1>,1|O<2>}	C(CC[5,6]C[6a]H)(CC[6a]H)(H)	114.2100	0.000	1	114.2100	0.000	1	114.2100	0.000	1	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5,6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:O-1:	C(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]CH)	C(CC[5,6]C[6a]H)(C[6a]C[6a]2)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]CH){1|C<3>,2|H<1>}	C(CC[5,6]C[6a]H)(C[6a]C[6a]2)(O)	106.4970	0.000	1	106.4970	0.000	1	106.4970	0.000	1	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CC[6a]N)(H)	C(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CC[6a]N)(H)	109.3430	0.438	2	109.3430	0.192	2	112.6073	3.125	22	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CC[6a]H)(H)	111.5000	1.863	2	111.5000	3.469	2	112.6073	3.125	22	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CCH)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CCH)(H)	114.1430	0.171	2	114.1430	0.029	2	112.6073	3.125	22	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CC[6a]H)(H)	110.9440	0.000	1	110.9440	0.000	1	112.6073	3.125	22	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CHH)(H)	114.3443	1.317	4	114.3443	1.735	4	112.6073	3.125	22	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CHH)(H)	111.7470	0.000	1	111.7470	0.000	1	112.6073	3.125	22	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]C[5]H)(CHH)(H)	112.3580	1.512	2	112.3580	2.286	2	112.6073	3.125	22	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CC[6a]H)(H)	113.5955	0.938	2	113.5955	0.880	2	112.6073	3.125	22	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CHH)(H)	110.9120	0.000	1	110.9120	0.000	1	112.6073	3.125	22	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CHH)(H)	111.6660	0.000	1	111.6660	0.000	1	112.6073	3.125	22	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CHH)(H)	114.4850	0.000	1	114.4850	0.000	1	112.6073	3.125	22	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CHH)(H)	112.7740	0.000	1	112.7740	0.000	1	112.6073	3.125	22	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CCH)(H)	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CCH)(H)	112.7885	0.231	2	112.7885	0.053	2	112.6073	3.125	22	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:O-1:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(C[6a]C[6a]2)(O)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(C[6a]C[6a]2)(O)	109.8870	0.000	1	109.8870	0.000	1	109.8870	0.000	1	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(NHS)(O)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(NHS)(O)	108.8240	0.000	1	108.8240	0.000	1	108.8240	0.000	1	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(CHH)(H)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(CHH)(H)	109.7580	0.000	1	109.7580	0.000	1	110.8545	2.405	2	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(CHH)(H)	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(CHH)(H)	111.9510	0.000	1	111.9510	0.000	1	110.8545	2.405	2	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:O-1:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H)(CC[6]CH)	C(CC[6a]C[6]H)(C[6a]C[6a]2)(O)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H)(CC[6]CH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]C[6]H)(C[6a]C[6a]2)(O)	112.4220	0.000	1	112.4220	0.000	1	111.7720	0.191	4	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:O-1:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6]CH)	C(CC[6a]C[6]H)(C[6a]C[6a]2)(O)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6]CH){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]C[6]H)(C[6a]C[6a]2)(O)	111.5880	0.000	1	111.5880	0.000	1	111.7720	0.191	4	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C[6a]-3:O-1:	C(C[6]C[6,6a]O[6]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6]CH)	C(CC[6a]C[6]H)(C[6a]C[6a]2)(O)	C(C[6]C[6,6a]O[6]H)(C[6a]C[6a]2)(CC[6a]O)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(C[6a]C[6a]2)(O)	111.5390	0.083	2	111.5390	0.007	2	111.7720	0.191	4	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(NCH)(O)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(NCH)(O)	106.7080	0.000	1	106.7080	0.000	1	107.8803	1.624	3	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(NC[6]S)(O)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(NC[6]S)(O)	107.6960	0.000	1	107.6960	0.000	1	107.8803	1.624	3	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	C[6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(NHH)(O)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CNO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(NHH)(O)	109.2370	0.000	1	109.2370	0.000	1	107.8803	1.624	3	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:1:	P[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CP[5]CH)	C(CC[6a]P[5]H)(CC[6a]O)(H)	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C[6a](C[6a]C[6a]H)2(CP[5]CH){1|C<3>,2|H<1>}	C(CC[6a]P[5]H)(CC[6a]O)(H)	115.8310	1.223	2	115.8310	1.496	2	115.8310	1.496	2	111.8259	5.662	40	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:2:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-2:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH)	C(CC[6a]C[5]H)(CHH)(CN)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CHH)(CN)	110.5740	0.000	1	110.5740	0.000	1	110.5740	0.000	1	110.5740	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:3:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CHH)(COO)	112.2110	0.339	2	112.2110	0.115	2	112.6470	2.341	9	112.6545	1.890	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:3:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CHH)(COO)	113.9660	0.409	3	113.9660	0.168	3	112.6470	2.341	9	112.6545	1.890	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:3:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[5]C[5,6a]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH)	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CHH)(COO)	110.4180	0.000	1	110.4180	0.000	1	112.6470	2.341	9	112.6545	1.890	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:3:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CCO)(CHH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CCO)(CHH)	111.4560	0.000	1	111.4560	0.000	1	112.6470	2.341	9	112.6545	1.890	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:3:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CCO)(CHH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CCO)(CHH)	111.0490	0.000	1	111.0490	0.000	1	112.6470	2.341	9	112.6545	1.890	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:3:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]C[5]H)(CHH)(COO)	114.5800	0.000	1	114.5800	0.000	1	112.6470	2.341	9	112.6545	1.890	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:3:	C[6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6]C[6,6a]N[6]C)(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(CHH)(COO)	C(C[6]C[6,6a]N[6]C)(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(CHH)(COO)	112.9830	0.000	1	112.9830	0.000	1	112.6885	0.173	2	112.6545	1.890	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:3:3:	C[6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:C-3:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(CC[6]H)(COO)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCC)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(CC[6]H)(COO)	112.3940	0.000	1	112.3940	0.000	1	112.6885	0.173	2	112.6545	1.890	11	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:4:1:	C[4,5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CC[4,5]CH)	C(CC[4,5]C[6a]H)(CH3)(O)	C(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CC[4,5]CH){1|C<3>,2|H<1>}	C(CC[4,5]C[6a]H)(CH3)(O)	110.0120	0.000	1	110.0120	0.000	1	110.0120	0.000	1	112.9353	6.409	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:1:	3:3:4:	4:4:1:	C[6]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH)	C(CC[6a]C[6]H)(CCHH)(O)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCO)(H)	C[6a](C[6a]C[6a]H)2(CC[6]CH){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(CCHH)(O)	114.3970	0.000	2	114.3970	0.000	2	114.3970	0.000	2	112.9353	6.409	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:2:	3:3:4:	4:2:1:	C[5]-4:C[6a]-3:C-3:N-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(NC)	C[6a](C[6a]C[6a]H)2(CC[5]CN)	C(CC[6a]C[5]N)(OC)(O)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(NC)	C[6a](C[6a]C[6a]H)2(CC[5]CN){1|C<3>,2|H<1>}	C(CC[6a]C[5]N)(OC)(O)	111.2530	0.000	1	111.2530	0.000	1	111.2530	0.000	1	110.1001	7.409	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:2:	3:3:4:	4:2:1:	C[5]-4:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	C(CC[6a]C[5]O)(OC)(O)	107.9265	0.991	2	107.9265	0.981	2	110.0280	7.809	16	110.1001	7.409	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:2:	3:3:4:	4:2:1:	C[5]-4:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	C(CC[6a]C[5]O)(OC)(O)	112.1666	1.478	5	112.1666	2.184	5	110.0280	7.809	16	110.1001	7.409	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:2:	3:3:4:	4:2:1:	C[5]-4:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(COO)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	C(CC[6a]C[5]O)(OC)(O)	116.6760	0.000	1	116.6760	0.000	1	110.0280	7.809	16	110.1001	7.409	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:2:	3:3:4:	4:2:1:	C[5]-4:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(COO)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	C(CC[6a]C[5]O)(OC)(O)	108.3858	1.192	8	108.3858	1.421	8	110.0280	7.809	16	110.1001	7.409	17	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:2:	3:3:4:	4:3:1:	C[6]-4:C[6a]-3:C-3:O-2:	C[6a]-3:C[6a]-3:C-4:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCH)(OSi)	C[6a](C[6a]C[6a]H)2(CC[6]CO)	C(CC[6a]C[6]O)(CHH)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCH)(OSi)	C[6a](C[6a]C[6a]H)2(CC[6]CO){1|C<3>,2|H<1>}	C(CC[6a]C[6]O)(CHH)(H)	109.0950	0.000	1	109.0950	0.000	1	109.0950	0.000	1	109.0950	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:3:	3:3:4:	4:2:1:	C[5]-4:C[6a]-3:N-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]CN)	C(CC[6a]C[5]N)(OC)(O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]CN){1|C<3>,2|H<1>}	C(CC[6a]C[5]N)(OC)(O)	108.1120	0.000	1	108.1120	0.000	1	108.1120	0.000	1	113.4376	12.910	5	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:3:	3:3:4:	4:2:1:	C[6,6]-4:C[6a]-3:N-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6,6]C[4,6,6]C[6,6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	C[6a](C[6a]C[6a]H)2(CC[6,6]CN)	C(CC[6,6]C[6a]N)(OC)(O)	C(C[6,6]C[4,6,6]C[6,6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	C[6a](C[6a]C[6a]H)2(CC[6,6]CN){1|C<3>,2|H<1>}	C(CC[6,6]C[6a]N)(OC)(O)	116.7560	0.598	2	116.7560	0.358	2	116.7560	0.358	2	113.4376	12.910	5	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:3:	3:3:4:	4:2:1:	C[6]-4:C[6a]-3:N-3:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	C[6a](C[6a]C[6a]H)2(CC[6]CN)	C(CC[6a]C[6]N)(OC)(O)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	C[6a](C[6a]C[6a]H)2(CC[6]CN){1|C<3>,2|H<1>}	C(CC[6a]C[6]N)(OC)(O)	112.7820	0.190	2	112.7820	0.036	2	112.7820	0.036	2	113.4376	12.910	5	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:3:3:	4:3:3:	4:4:1:	C[5]-4:C[6a]-3:C[6a]-3:C-3:	C-4:C[6a]-3:C[6a]-3:	C-4:C-4:O-1:	C(C[5]C[5]2Fe)(C[6a]C[6a]2)2(CCO)	C[6a](CC[6a]C[5]C)(C[6a]C[6a]H)2	C(CC[6a]2C[5])(CCHH)(O)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)2(CCO)	C[6a](CC[6a]C[5]C)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	C(CC[6a]2C[5])(CCHH)(O)	108.3353	2.523	4	108.3353	6.367	4	108.3353	6.367	4	108.3353	6.367	4	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:4:3:	3:3:4:	4:2:1:	C[5]-4:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(COO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]CC)	C(CC[6a]C[5]C)(OC)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(COO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]CC){1|C<3>,2|H<1>}	C(CC[6a]C[5]C)(OC)(O)	114.1870	0.000	2	114.1870	0.000	2	111.8847	15.902	3	111.8847	15.902	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:4:3:	3:3:4:	4:2:1:	C[5]-4:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]CC)	C(CC[6a]C[5]C)(OC)(O)	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(CCHH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]CC){1|C<3>,2|H<1>}	C(CC[6a]C[5]C)(OC)(O)	107.2800	0.000	1	107.2800	0.000	1	111.8847	15.902	3	111.8847	15.902	3	111.2382	9.262	3447	111.2382	9.262	3447
490	643	930	0:SP3_SP2_SP2	C	C[6a]	C	4:3:4:3:	3:3:4:	4:4:1:	C[5]-4:C[6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C-4:N-4:O-1:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(CNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]CC)	C(CC[6a]C[5]C)(NH3)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(CNO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]CC){1|C<3>,2|H<1>}	C(CC[6a]C[5]C)(NH3)(O)	111.0430	0.000	1	111.0430	0.000	1	111.0430	0.000	1	111.0430	0.000	1	111.2382	9.262	3447	111.2382	9.262	3447