909	474	818	0:SP2_SP2_SP3	S	C[5]	C[5]	4:3:	4:4:2:1:	4:3:2:	C[5]-4:C[5]-3:	C[5]-4:C[5]-4:S-2:H-1:	C[5]-4:C[5]-3:S-2:	S(C[5]C[5]2H)(C[5]C[5]2)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(SC[5])(H)	C[5](C[5]C[4,5]CH)(C[5]N[4,5]C)(SC[5])	S(C[5]C[5]2H)(C[5]C[5]2)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(SC[5])(H){1|C<3>,3|H<1>}	C[5](C[5]C[4,5]CH)(C[5]N[4,5]C)(SC[5]){1|C<3>,1|C<4>,1|H<1>}	105.0470	0.000	1	105.0470	0.000	1	105.0470	0.000	1	105.0470	0.000	1	105.0470	0.000	1	105.0470	0.000	1
909	474	909	0:SP2_SP2_SP3	S	C[5]	S	4:2:	3:3:3:2:	3:2:	C[5]-4:S-2:	C[5]-3:C[5]-3:C-3:S-2:	C[6a]-3:S-2:	S(C[5]C[5]2C)(SC[6a])	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(COO)(SS)	S(C[6a]C[6a]2)(SC[5])	S(C[5]C[5]2C)(SC[6a])	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(COO)(SS){2|C<3>}	S(C[6a]C[6a]2)(SC[5])	103.5910	0.000	1	103.5910	0.000	1	103.5910	0.000	1	103.5910	0.000	1	103.6457	0.152	3	103.6457	0.152	3
909	474	909	0:SP2_SP2_SP3	S	C[5]	S	4:2:	4:3:3:2:	3:2:	C[5]-4:S-2:	C[5]-4:C[5]-3:C-3:S-2:	C[6a]-3:S-2:	S(C[5]C[5]2C)(SC[6a])	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)(SS)	S(C[6a]C[6a]2)(SC[5])	S(C[5]C[5]2C)(SC[6a])	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)(SS){2|C<3>}	S(C[6a]C[6a]2)(SC[5])	103.6730	0.547	2	103.6730	0.300	2	103.6730	0.300	2	103.6730	0.300	2	103.6457	0.152	3	103.6457	0.152	3
909	474	909	0:SP3_SP2_SP3	S	C[5]	S	4:2:	4:3:3:2:	3:2:	C[5]-4:S-2:	C[5]-4:C[5]-3:C-3:S-2:	C[6a]-3:S-2:	S(C[5]C[5]2C)(SC[6a])	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)(SS)	S(C[6a]C[6a]2)(SC[5])	S(C[5]C[5]2C)(SC[6a])	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)(SS){2|C<3>}	S(C[6a]C[6a]2)(SC[5])	104.2920	0.000	1	104.2920	0.000	1	104.2920	0.000	1	104.2920	0.000	1	104.2920	0.000	1	104.2920	0.000	1
909	474	909	0:SP3_SP3_SP3	S	C[5,6]	S	4:2:	3:3:4:2:	2:2:	C[5,6]-4:S-2:	N[5,6]-3:C[6]-3:C[5]-4:S-2:	S-2:S-2:	S(C[5,6]N[5,6]C[5]C[6])(SS)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(SS)	S(SC[5,6])(SS)	S(C[5,6]N[5,6]C[5]C[6])(SS)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(SS){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	S(SC[5,6])(SS)	104.8615	0.385	2	104.8615	0.149	2	104.8615	0.149	2	104.8615	0.149	2	104.3988	0.825	4	102.5567	4.750	9
909	474	909	0:SP3_SP3_SP3	S	C[5,6]	S	4:2:	3:3:4:2:	4:2:	C[5,6]-4:S-2:	N[5,6]-3:C[6]-3:C[5]-4:S-2:	C[6]-4:S-2:	S(C[5,6]N[5,6]C[5]C[6])(SC[6])	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SS)	S(C[6]C[6]2H)(SC[5,6])	S(C[5,6]N[5,6]C[5]C[6])(SC[6])	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SS){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	S(C[6]C[6]2H)(SC[5,6])	104.7930	0.000	1	104.7930	0.000	1	104.7930	0.000	1	104.7930	0.000	1	104.3988	0.825	4	102.5567	4.750	9
909	474	909	0:SP3_SP3_SP3	S	C[5,6]	S	4:2:	3:4:3:2:	4:2:	C[5,6]-4:S-2:	N[5,6]-3:C[5]-4:C[6]-3:S-2:	C[6]-4:S-2:	S(C[5,6]N[5,6]C[5]C[6])(SC[6])	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(SS)	S(C[6]C[6]2H)(SC[5,6])	S(C[5,6]N[5,6]C[5]C[6])(SC[6])	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(SS){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	S(C[6]C[6]2H)(SC[5,6])	103.0790	0.000	1	103.0790	0.000	1	103.0790	0.000	1	103.0790	0.000	1	104.3988	0.825	4	102.5567	4.750	9
909	474	909	0:SP3_SP3_SP3	S	C[5]	S	4:2:	3:3:2:1:	4:2:	C[5]-4:S-2:	N[5]-3:N[5]-3:S-2:H-1:	C[5]-4:S-2:	S(C[5]N[5]2H)(SC[5])	C[5](N[5]C[6a]C[5])2(SS)(H)	S(C[5]N[5]2H)(SC[5])	S(C[5]N[5]2H)(SC[5])	C[5](N[5]C[6a]C[5])2(SS)(H){2|O<1>,4|C<3>}	S(C[5]N[5]2H)(SC[5])	101.5940	0.000	1	101.5940	0.000	1	101.5940	0.000	1	101.5940	0.000	1	101.0831	2.774	5	102.5567	4.750	9
909	474	909	0:SP3_SP3_SP3	S	C[5]	S	4:2:	4:4:2:1:	4:2:	C[5]-4:S-2:	C[5,5]-4:C[5]-4:S-2:H-1:	C[5]-4:S-2:	S(C[5]C[5,5]C[5]H)(SC[5])	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(SS)(H)	S(C[5]C[5,5]C[5]H)(SC[5])	S(C[5]C[5,5]C[5]H)(SC[5])	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(SS)(H){1|C<4>,1|H<1>,1|O<2>}	S(C[5]C[5,5]C[5]H)(SC[5])	99.3438	0.498	2	99.3438	0.248	2	99.3438	0.248	2	100.9554	3.590	4	101.0831	2.774	5	102.5567	4.750	9
909	474	909	0:SP3_SP3_SP3	S	C[5]	S	4:2:	4:4:2:1:	4:2:	C[5]-4:S-2:	C[5]-4:C[5]-4:S-2:H-1:	C[5]-4:S-2:	S(C[5]C[5]2H)(SC[5])	C[5](C[5]N[5,5]HH)2(SS)(H)	S(C[5]C[5]2H)(SC[5])	S(C[5]C[5]2H)(SC[5])	C[5](C[5]N[5,5]HH)2(SS)(H){2|C<3>}	S(C[5]C[5]2H)(SC[5])	102.5670	0.366	2	102.5670	0.134	2	102.5670	0.134	2	100.9554	3.590	4	101.0831	2.774	5	102.5567	4.750	9
909	474	930	0:SP2_SP2_SP3	S	C[5,5]	C	4:3:	4:4:3:2:	3:2:1:	C[5,5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:S-2:	C[6a]-3:S-2:O-1:	S(C[5,5]C[5,5]C[5]2)(CC[6a]O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]O)(SC)	C(C[6a]C[6a]2)(SC[5,5])(O)	S(C[5,5]C[5,5]C[5]2)(CC[6a]O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]O)(SC){1|O<1>,1|O<2>,4|H<1>}	C(C[6a]C[6a]2)(SC[5,5])(O)	100.5340	0.000	1	100.5340	0.000	1	100.5340	0.000	1	100.5340	0.000	1	100.5340	0.000	1	102.7150	9.016	7
909	474	930	0:SP2_SP2_SP3	S	C[5,6]	C	4:3:	4:4:2:1:	4:2:1:	C[5,6]-4:C-3:	C[5,5,6]-4:C[5,6]-4:S-2:H-1:	C-4:S-2:O-1:	S(C[5,6]C[5,5,6]C[5,6]H)(CCO)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(SC)(H)	C(CC[5]HH)(SC[5,6])(O)	S(C[5,6]C[5,5,6]C[5,6]H)(CCO)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(SC)(H){3|C<4>,3|H<1>}	C(CC[5]HH)(SC[5,6])(O)	100.3920	0.000	1	100.3920	0.000	1	100.3920	0.000	1	100.3920	0.000	1	100.3920	0.000	1	102.7150	9.016	7
909	474	930	0:SP2_SP2_SP3	S	C[5]	C	4:3:	3:4:2:1:	2:2:1:	C[5]-4:C-3:	C[5,6a]-3:C[5]-4:S-2:H-1:	S-2:O-2:S-1:	S(C[5]C[5,6a]C[5]H)(COS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC)(H)	C(SC[5])(OC)(S)	S(C[5]C[5,6a]C[5]H)(COS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC)(H){1|H<1>,1|O<1>,2|C<3>}	C(SC[5])(OC)(S)	107.3050	0.000	1	107.3050	0.000	1	107.3050	0.000	1	107.3050	0.000	1	103.6158	9.971	5	102.7150	9.016	7
909	474	930	0:SP2_SP2_SP3	S	C[5]	C	4:3:	4:3:2:1:	2:3:1:	C[5]-4:C-3:	C[5]-4:N[5]-3:S-2:H-1:	S-2:N-3:S-1:	S(C[5]C[5]N[5]H)(CNS)	C[5](C[5]S[5]CC)(N[5]C[5]C)(SC)(H)	C(SC[5])(NCH)(S)	S(C[5]C[5]N[5]H)(CNS)	C[5](C[5]S[5]CC)(N[5]C[5]C)(SC)(H){2|C<4>}	C(SC[5])(NCH)(S)	102.8100	0.000	1	102.8100	0.000	1	102.8100	0.000	1	102.8100	0.000	1	103.6158	9.971	5	102.7150	9.016	7
909	474	930	0:SP2_SP2_SP3	S	C[5]	C	4:3:	4:3:2:1:	2:3:3:	C[5]-4:C-3:	C[5]-4:C[5]-3:S-2:H-1:	S-2:N-3:N-3:	S(C[5]C[5]2H)(CNN)	C[5](C[5]C[5]HH)(C[5]N[5]O)(SC)(H)	C(SC[5])(NCH)2	S(C[5]C[5]2H)(CNN)	C[5](C[5]C[5]HH)(C[5]N[5]O)(SC)(H){1|C<3>,2|H<1>}	C(SC[5])(NCH)2	98.7520	0.000	1	98.7520	0.000	1	101.6520	16.820	2	101.6520	16.820	2	103.6158	9.971	5	102.7150	9.016	7
909	474	930	0:SP2_SP2_SP3	S	C[5]	C	4:3:	4:3:2:1:	2:3:3:	C[5]-4:C-3:	C[5]-4:C[5]-3:S-2:H-1:	S-2:N-3:N-3:	S(C[5]C[5]2H)(CNN)	C[5](C[5]C[5]HH)(C[5]N[5]O)(SC)(H)	C(SC[5])(NHH)2	S(C[5]C[5]2H)(CNN)	C[5](C[5]C[5]HH)(C[5]N[5]O)(SC)(H){1|C<3>,2|H<1>}	C(SC[5])(NHH)2	104.5520	0.000	1	104.5520	0.000	1	101.6520	16.820	2	101.6520	16.820	2	103.6158	9.971	5	102.7150	9.016	7
909	474	930	0:SP2_SP2_SP3	S	C[5]	C	4:3:	4:4:2:1:	3:2:1:	C[5]-4:C-3:	C[5]-4:C[5]-4:S-2:H-1:	C-3:S-2:S-1:	S(C[5]C[5]2H)(CCS)	C[5](C[5]C[5]HH)2(SC)(H)	C(CC[5]H)(SC[5])(S)	S(C[5]C[5]2H)(CCS)	C[5](C[5]C[5]HH)2(SC)(H){4|H<1>}	C(CC[5]H)(SC[5])(S)	104.6600	0.000	1	104.6600	0.000	1	104.6600	0.000	1	104.6600	0.000	1	103.6158	9.971	5	102.7150	9.016	7
909	474	951	0:SP3_SP-NON_SP3	S	C[5]	H	4:1:	4:3:2:1:	2:	C[5]-4:H-1:	C[5]-4:C[5]-3:S-2:H-1:	S-2:	S(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(SH)(H)	H(SC[5])	S(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(SH)(H){1|C<3>,1|O<1>}	H(SC[5])	109.4700	0.000	1	109.4700	0.000	1	109.4700	0.000	1	109.4700	0.000	1	107.9035	4.908	2	107.9035	4.908	2
909	474	951	0:SP3_SP-NON_SP3	S	C[5]	H	4:1:	4:4:2:1:	2:	C[5]-4:H-1:	C[5]-4:C[5]-4:S-2:H-1:	S-2:	S(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(SH)(H)	H(SC[5])	S(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(SH)(H){1|H<1>,1|N<3>}	H(SC[5])	106.3370	0.000	1	106.3370	0.000	1	106.3370	0.000	1	106.3370	0.000	1	107.9035	4.908	2	107.9035	4.908	2
909	478	490	0:SP3_SP3_SP3	S	C[4,6]	C	4:4:	4:3:4:2:	2:1:1:1:	C[4,6]-4:C-4:	C[4,6]-4:C[4,6]-3:C[6]-4:S-2:	S-2:H-1:H-1:H-1:	S(C[4,6]C[4,6]2C[6])(CH3)	C[4,6](C[4,6]C[4,6]C[6]O)(C[4,6]C[4,6]C[6])(C[6]C[6]HH)(SC)	C(SC[4,6])(H)3	S(C[4,6]C[4,6]2C[6])(CH3)	C[4,6](C[4,6]C[4,6]C[6]O)(C[4,6]C[4,6]C[6])(C[6]C[6]HH)(SC){1|O<2>,2|C<4>,6|H<1>}	C(SC[4,6])(H)3	99.7094	0.000	1	99.7094	0.000	1	99.7094	0.000	1	99.7094	0.000	1	99.7094	0.000	1	102.1065	5.073	3
909	478	490	0:SP3_SP3_SP3	S	C[4]	C	4:4:	3:3:4:2:	2:4:1:1:	C[4]-4:C-4:	C[4,5]-3:C[4]-3:C-4:S-2:	S-2:C-4:H-1:H-1:	S(C[4]C[4,5]C[4]C)(CCHH)	C[4](C[4,5]C[4,5]C[5])(C[4]C[4,5]C[6a])(CC3)(SC)	C(SC[4])(CHHS)(H)2	S(C[4]C[4,5]C[4]C)(CCHH)	C[4](C[4,5]C[4,5]C[5])(C[4]C[4,5]C[6a])(CC3)(SC){1|S<2>,4|C<3>}	C(SC[4])(CHHS)(H)2	104.1790	0.000	1	104.1790	0.000	1	104.1790	0.000	1	104.1790	0.000	1	103.3050	1.528	2	102.1065	5.073	3
909	478	490	0:SP3_SP3_SP3	S	C[4]	C	4:4:	4:2:2:2:	2:1:1:1:	C[4]-4:C-4:	C[4,5]-4:S[4]-2:O-2:S-2:	S-2:H-1:H-1:H-1:	S(C[4]C[4,5]S[4]O)(CH3)	C[4](C[4,5]C[4,5]C[5]H)(S[4]C[4,5])(OC[6a])(SC)	C(SC[4])(H)3	S(C[4]C[4,5]S[4]O)(CH3)	C[4](C[4,5]C[4,5]C[5]H)(S[4]C[4,5])(OC[6a])(SC){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(SC[4])(H)3	102.4310	0.000	1	102.4310	0.000	1	102.4310	0.000	1	102.4310	0.000	1	103.3050	1.528	2	102.1065	5.073	3
909	478	643	0:SP2_SP2_SP3	S	C[4]	C[6a]	3:4:	4:3:2:3:	3:3:2:	C[6a]-3:C[4]-4:	C[4]-4:C[4]-3:S-2:C-3:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(C[4]C[4]2C)	C[4](C[4]C[6a]N[4]C)(C[4]N[4]O)(SC[6a])(COO)	C[6a](C[6a]C[6a]H)2(SC[4])	S(C[6a]C[6a]2)(C[4]C[4]2C)	C[4](C[4]C[6a]N[4]C)(C[4]N[4]O)(SC[6a])(COO){3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[4]){1|C<3>,2|H<1>}	102.7100	0.000	1	102.7100	0.000	1	102.7100	0.000	1	102.7100	0.000	1	103.0835	0.584	4	103.0835	0.584	4
909	478	643	0:SP2_SP2_SP3	S	C[4]	C[6a]	3:4:	4:4:2:4:	3:3:2:	C[6a]-3:C[4]-4:	C[4]-4:C[4]-4:S-2:C-4:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(C[4]C[4]2C)	C[4](C[4]C[4]HH)2(SC[6a])(CCHO)	C[6a](C[6a]C[6a]H)2(SC[4])	S(C[6a]C[6a]2)(C[4]C[4]2C)	C[4](C[4]C[4]HH)2(SC[6a])(CCHO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[4]){1|C<3>,2|H<1>}	102.2330	0.000	1	102.2330	0.000	1	102.2330	0.000	1	102.2330	0.000	1	103.0835	0.584	4	103.0835	0.584	4
909	478	643	0:SP2_SP2_SP3	S	C[4]	C[6a]	4:3:	3:4:4:2:	3:3:2:	C[4]-4:C[6a]-3:	C[6a]-3:C[4]-4:C[4]-4:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[4]C[6a]C[4]2)(C[6a]C[6a]2)	C[4](C[6a]C[6a]2)(C[4]N[4]HH)2(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[4])	S(C[4]C[6a]C[4]2)(C[6a]C[6a]2)	C[4](C[6a]C[6a]2)(C[4]N[4]HH)2(SC[6a]){1|S<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[4]){1|C<3>,1|H<1>,1|O<2>}	103.6955	0.375	2	103.6955	0.141	2	103.6955	0.141	2	103.6955	0.141	2	103.0835	0.584	4	103.0835	0.584	4
909	478	818	0:SP2_SP2_SP3	S	C[4]	C[5]	4:3:	4:4:2:1:	4:3:2:	C[4]-4:C[5]-3:	C[4]-4:C[4]-4:S-2:H-1:	C[5]-4:C[5]-3:S-2:	S(C[4]C[4]2H)(C[5]C[5]2)	C[4](C[4]N[4]HH)2(SC[5])(H)	C[5](C[5]C[4,5]CH)(C[5]N[4,5]C)(SC[4])	S(C[4]C[4]2H)(C[5]C[5]2)	C[4](C[4]N[4]HH)2(SC[5])(H){1|C<3>}	C[5](C[5]C[4,5]CH)(C[5]N[4,5]C)(SC[4]){1|C<3>,1|C<4>,1|H<1>}	102.7720	0.000	1	102.7720	0.000	1	102.7720	0.000	1	102.7720	0.000	1	102.7720	0.000	1	102.7720	0.000	1
909	478	909	0:SP3_SP3_SP3	S	C[3x4,3x6]	S	4:2:	4:4:4:2:	4:2:	C[3x4,3x6]-4:S-2:	C[3x4,3x6]-4:C[3x4,3x6]-4:C[3x4,3x6]-4:S-2:	C[3x4,3x6]-4:S-2:	S(C[3x4,3x6]C[3x4,3x6]3)(SC[3x4,3x6])	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(SS)	S(C[3x4,3x6]C[3x4,3x6]3)(SC[3x4,3x6])	S(C[3x4,3x6]C[3x4,3x6]3)(SC[3x4,3x6])	C[3x4,3x6](C[3x4,3x6]C[3x4,3x6]2H)3(SS){1|C<4>,3|H<1>}	S(C[3x4,3x6]C[3x4,3x6]3)(SC[3x4,3x6])	104.4115	0.182	2	104.4115	0.033	2	104.4115	0.033	2	104.4115	0.033	2	104.4115	0.033	2	104.0784	4.220	13
909	478	909	0:SP3_SP3_SP3	S	C[4]	S	4:2:	4:4:2:1:	2:2:	C[4]-4:S-2:	C[4]-4:C[4]-4:S-2:Cl-1:	S-2:S-2:	S(C[4]C[4]2Cl)(SS)	C[4](C[4]C[4]CC)2(SS)(Cl)	S(SC[4])(SS)	S(C[4]C[4]2Cl)(SS)	C[4](C[4]C[4]CC)2(SS)(Cl){1|O<1>}	S(SC[4])(SS)	103.5690	0.333	5	103.5690	0.111	5	103.1468	0.818	9	103.1468	0.818	9	104.0178	5.034	11	104.0784	4.220	13
909	478	909	0:SP3_SP3_SP3	S	C[4]	S	4:2:	4:4:2:1:	2:2:	C[4]-4:S-2:	C[4]-4:C[4]-4:S-2:Cl-1:	S-2:S-2:	S(C[4]C[4]2Cl)(SS)	C[4](C[4]C[4]CC)2(SS)(Cl)	S(SC[4])2	S(C[4]C[4]2Cl)(SS)	C[4](C[4]C[4]CC)2(SS)(Cl){1|O<1>}	S(SC[4])2	102.6190	1.168	4	102.6190	1.364	4	103.1468	0.818	9	103.1468	0.818	9	104.0178	5.034	11	104.0784	4.220	13
909	478	909	0:SP3_SP3_SP3	S	C[4]	S	4:2:	4:4:2:1:	4:2:	C[4]-4:S-2:	C[4]-4:C[4]-4:S-2:Cl-1:	C[4]-4:S-2:	S(C[4]C[4]2Cl)(SC[4])	C[4](C[4]C[4]CC)2(SS)(Cl)	S(C[4]C[4]2Cl)(SC[4])	S(C[4]C[4]2Cl)(SC[4])	C[4](C[4]C[4]CC)2(SS)(Cl){1|O<1>}	S(C[4]C[4]2Cl)(SC[4])	107.9375	2.498	2	107.9375	6.241	2	107.9375	6.241	2	107.9375	6.241	2	104.0178	5.034	11	104.0784	4.220	13
909	478	930	0:SP2_SP2_SP3	S	C[3x4]	C	4:3:	4:4:4:2:	2:2:1:	C[3x4]-4:C-3:	C[4,4]-4:C[4,4]-4:C[4,4]-4:S-2:	S-2:O-2:S-1:	S(C[3x4]C[4,4]3)(COS)	C[3x4](C[4,4]C[3x4]HH)3(SC)	C(SC[3x4])(OC)(S)	S(C[3x4]C[4,4]3)(COS)	C[3x4](C[4,4]C[3x4]HH)3(SC){1|C<4>}	C(SC[3x4])(OC)(S)	105.7170	0.000	1	105.7170	0.000	1	105.7170	0.000	1	105.7170	0.000	1	105.7170	0.000	1	104.4365	4.109	4
909	478	930	0:SP2_SP2_SP3	S	C[4]	C	4:3:	2:2:4:2:	2:4:1:	C[4]-4:C-3:	S[4]-2:S[4]-2:C-4:S-2:	S-2:C-4:S-1:	S(C[4]S[4]2C)(CCS)	C[4](S[4]C[4])2(CCCH)(SC)	C(SC[4])(CCCH)(S)	S(C[4]S[4]2C)(CCS)	C[4](S[4]C[4])2(CCCH)(SC){1|C<4>,1|S<2>}	C(SC[4])(CCCH)(S)	105.0670	0.000	1	105.0670	0.000	1	105.0670	0.000	1	105.0670	0.000	1	104.0097	5.070	3	104.4365	4.109	4
909	478	930	0:SP2_SP2_SP3	S	C[4]	C	4:3:	4:3:3:2:	2:3:1:	C[4]-4:C-3:	C[4]-4:C[6a]-3:C[4]-3:S-2:	S-2:N-3:O-1:	S(C[4]C[6a]C[4]2)(CNO)	C[4](C[4]C[6a]N[4]H)(C[6a]C[6a]2)(C[4]N[4]O)(SC)	C(SC[4])(NCC)(O)	S(C[4]C[6a]C[4]2)(CNO)	C[4](C[4]C[6a]N[4]H)(C[6a]C[6a]2)(C[4]N[4]O)(SC){2|H<1>,5|C<3>}	C(SC[4])(NCC)(O)	101.4240	0.000	1	101.4240	0.000	1	101.4240	0.000	1	101.4240	0.000	1	104.0097	5.070	3	104.4365	4.109	4
909	478	930	0:SP2_SP2_SP3	S	C[4]	C	4:3:	4:3:3:2:	2:4:1:	C[4]-4:C-3:	C[4]-4:N[4]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[4]C[6a]C[4]N[4])(CCO)	C[4](C[4]C[6a]C[4]C)(N[4]C[6a]C[4])(C[6a]C[6a]2)(SC)	C(SC[4])(CH3)(O)	S(C[4]C[6a]C[4]N[4])(CCO)	C[4](C[4]C[6a]C[4]C)(N[4]C[6a]C[4])(C[6a]C[6a]2)(SC){1|O<1>,2|H<1>,6|C<3>}	C(SC[4])(CH3)(O)	105.5380	0.000	1	105.5380	0.000	1	105.5380	0.000	1	105.5380	0.000	1	104.0097	5.070	3	104.4365	4.109	4
909	486	486	0:SP3_SP3_SP3	S	C[3]	C[3]	4:4:	4:2:3:2:	4:2:3:2:	C[3]-4:C[3]-4:	C[3]-4:O[3]-2:C-3:S-2:	C[3]-4:O[3]-2:C-3:S-2:	S(C[3]C[3]O[3]C)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3])	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3])	S(C[3]C[3]O[3]C)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3]){2|C<3>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3]){2|C<3>}	100.2940	0.000	1	100.2940	0.000	1	100.2940	0.000	1	100.2940	0.000	1	100.2940	0.000	1	100.2940	0.000	1
909	486	490	0:SP3_SP3_SP3	S	C[3,3,5,4x6]	C	4:4:	6:6:5:2:	2:1:1:1:	C[3,3,5,4x6]-4:C-4:	B[4x3,5,5,7x6]-6:B[5x3,5,5,4x6]-6:C[3x3,5,5,7x6]-5:S-2:	S-2:H-1:H-1:H-1:	S(C[3,3,5,4x6]B[4x3,5,5,7x6]B[5x3,5,5,4x6]C[3x3,5,5,7x6])(CH3)	C[3,3,5,4x6](B[4x3,5,5,7x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]B[3]Os)(B[5x3,5,5,4x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]2C[3x3,5,5,7x6]H)(C[3x3,5,5,7x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]H)(SC)	C(SC[3,3,5,4x6])(H)3	S(C[3,3,5,4x6]B[4x3,5,5,7x6]B[5x3,5,5,4x6]C[3x3,5,5,7x6])(CH3)	C[3,3,5,4x6](B[4x3,5,5,7x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]B[3]Os)(B[5x3,5,5,4x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]2C[3x3,5,5,7x6]H)(C[3x3,5,5,7x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]H)(SC){1|Os<5>,2|Os<6>,1|B<5>,1|H<2>,2|B<6>,2|H<1>}	C(SC[3,3,5,4x6])(H)3	103.8850	0.000	1	103.8850	0.000	1	103.8850	0.000	1	103.8850	0.000	1	103.8850	0.000	1	103.8850	0.000	1
909	486	643	0:SP2_SP2_SP3	S	C[3]	C[6a]	3:4:	4:4:2:1:	3:3:2:	C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(SC[3])	S(C[6a]C[6a]2)(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(SC[3]){1|C<3>,2|H<1>}	102.6490	0.000	1	102.6490	0.000	1	104.2760	5.294	2	104.2760	5.294	2	103.0575	5.423	7	102.8317	3.506	11
909	486	643	0:SP2_SP2_SP3	S	C[3]	C[6a]	3:4:	4:4:2:1:	3:3:2:	C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	C[6a](C[6a]C[6a]C)2(SC[3])	S(C[6a]C[6a]2)(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	C[6a](C[6a]C[6a]C)2(SC[3]){1|C<3>,2|C<4>}	105.9030	0.000	1	105.9030	0.000	1	104.2760	5.294	2	104.2760	5.294	2	103.0575	5.423	7	102.8317	3.506	11
909	486	643	0:SP2_SP2_SP3	S	C[3]	C[6a]	3:4:	4:4:2:4:	3:3:2:	C[6a]-3:C[3]-4:	C[3]-4:C[3]-4:S-2:C-4:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(SC[6a])(CCHO)	C[6a](C[6a]C[6a]H)2(SC[3])	S(C[6a]C[6a]2)(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(SC[6a])(CCHO)	C[6a](C[6a]C[6a]H)2(SC[3]){1|C<3>,2|H<1>}	103.8495	0.245	2	103.8495	0.060	2	103.8495	0.060	2	103.8495	0.060	2	103.0575	5.423	7	102.8317	3.506	11
909	486	643	0:SP2_SP2_SP3	S	C[3]	C[6a]	4:3:	4:2:2:3:	3:3:2:	C[3]-4:C[6a]-3:	C[3]-4:O[3]-2:S-2:N-3:	C[6a]-3:C[6a]-3:S-2:	S(C[3]C[3]O[3]N)(C[6a]C[6a]2)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a])(NOO)	C[6a](C[6a]C[6a]H)2(SC[3])	S(C[3]C[3]O[3]N)(C[6a]C[6a]2)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a])(NOO)	C[6a](C[6a]C[6a]H)2(SC[3]){1|C<3>,2|H<1>}	98.3937	0.000	1	98.3937	0.000	1	98.3937	0.000	1	98.3937	0.000	1	103.0575	5.423	7	102.8317	3.506	11
909	486	643	0:SP2_SP2_SP3	S	C[3]	C[6a]	4:3:	4:4:2:1:	3:3:2:	C[3]-4:C[6a]-3:	C[3,5,6]-4:C[3,5,6]-4:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(SC[3])	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a])(H){1|O<2>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[3]){1|C<3>,2|H<1>}	102.6720	0.000	1	102.6720	0.000	1	102.6720	0.000	1	103.3790	1.000	2	103.0575	5.423	7	102.8317	3.506	11
909	486	643	0:SP2_SP2_SP3	S	C[3]	C[6a]	4:3:	4:4:2:1:	3:3:2:	C[3]-4:C[6a]-3:	C[3]-4:C[3]-4:S-2:Br-1:	C[6a]-3:C[6a]-3:S-2:	S(C[3]C[3]2Br)(C[6a]C[6a]2)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a])(Br)	C[6a](C[6a]C[6a]H)2(SC[3])	S(C[3]C[3]2Br)(C[6a]C[6a]2)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a])(Br)	C[6a](C[6a]C[6a]H)2(SC[3]){1|C<3>,2|H<1>}	104.0860	0.000	1	104.0860	0.000	1	104.0860	0.000	1	103.3790	1.000	2	103.0575	5.423	7	102.8317	3.506	11
909	486	643	0:SP2_SP2_SP3	S	C[3x3]	C[6a]	4:3:	4:4:4:2:	3:3:2:	C[3x3]-4:C[6a]-3:	C[3x3]-4:C[3x3]-4:C[3x3]-4:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[3x3])	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[3x3]){1|C<3>,2|H<1>}	101.8280	0.156	2	101.8280	0.024	2	102.4365	0.515	4	102.4365	0.515	4	102.4365	0.515	4	102.8317	3.506	11
909	486	643	0:SP2_SP2_SP3	S	C[3x3]	C[6a]	4:3:	4:4:4:2:	3:3:2:	C[3x3]-4:C[6a]-3:	C[3x3]-4:C[3x3]-4:C[3x3]-4:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[3x3])	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[3x3]){1|C<3>,2|H<1>}	103.0450	0.198	2	103.0450	0.039	2	102.4365	0.515	4	102.4365	0.515	4	102.4365	0.515	4	102.8317	3.506	11
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	2:1:1:1:	2:1:1:1:	C-4:C-4:	S-2:H-1:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CH3)2	C(SC)(H)3	C(SC)(H)3	S(CH3)2	C(SC)(H)3	C(SC)(H)3	98.8530	0.000	1	98.8530	0.000	1	98.8530	0.000	1	98.8530	0.000	1	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	2:2:1:1:	2:1:1:1:	C-4:C-4:	O-2:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CHHO)(CH3)	C(OC[5])(SC)(H)2	C(SC)(H)3	S(CHHO)(CH3)	C(OC[5])(SC)(H)2	C(SC)(H)3	100.8520	0.000	1	100.8520	0.000	1	100.8520	0.000	1	101.0100	0.050	2	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	2:2:1:1:	2:1:1:1:	C-4:C-4:	S-2:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CHHS)(CH3)	C(SC)2(H)2	C(SC)(H)3	S(CHHS)(CH3)	C(SC)2(H)2	C(SC)(H)3	101.1680	0.000	1	101.1680	0.000	1	101.1680	0.000	1	101.0100	0.050	2	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	2:2:1:1:	2:2:1:1:	C-4:C-4:	C-2:S-2:H-1:H-1:	C-2:S-2:H-1:H-1:	S(CCHH)2	C(CC)(SC)(H)2	C(CC)(SC)(H)2	S(CCHH)2	C(CC)(SC)(H)2	C(CC)(SC)(H)2	99.5758	0.097	2	99.5758	0.009	2	99.5758	0.009	2	100.7896	2.095	4	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	2:2:1:1:	2:2:1:1:	C-4:C-4:	S-2:S-2:H-1:H-1:	S-2:S-2:H-1:H-1:	S(CHHS)2	C(SC)(SS)(H)2	C(SC)2(H)2	S(CHHS)2	C(SC)(SS)(H)2	C(SC)2(H)2	102.0035	0.619	2	102.0035	0.383	2	102.0035	0.383	2	100.7896	2.095	4	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	2:1:1:1:	C-4:C-4:	C-3:S-2:H-1:H-1:	S-2:F-1:F-1:F-1:	S(CCHH)(CF3)	C(CCC)(SC)(H)2	C(SC)(F)3	S(CCHH)(CF3)	C(CCC)(SC)(H)2	C(SC)(F)3	98.8235	0.000	1	98.8235	0.000	1	98.8235	0.000	1	100.3608	0.504	19	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	2:1:1:1:	C-4:C-4:	C-3:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CCHH)(CH3)	C(CC[6a]C)(SC)(H)2	C(SC)(H)3	S(CCHH)(CH3)	C(CC[6a]C)(SC)(H)2	C(SC)(H)3	101.2750	0.000	1	101.2750	0.000	1	100.6807	0.283	3	100.3608	0.504	19	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	2:1:1:1:	C-4:C-4:	C-3:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CCHH)(CH3)	C(CN[5a]C)(SC)(H)2	C(SC)(H)3	S(CCHH)(CH3)	C(CN[5a]C)(SC)(H)2	C(SC)(H)3	100.2500	0.000	1	100.2500	0.000	1	100.6807	0.283	3	100.3608	0.504	19	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	2:1:1:1:	C-4:C-4:	C-3:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CCHH)(CH3)	C(CN[6]O)(SC)(H)2	C(SC)(H)3	S(CCHH)(CH3)	C(CN[6]O)(SC)(H)2	C(SC)(H)3	100.5170	0.000	1	100.5170	0.000	1	100.6807	0.283	3	100.3608	0.504	19	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	2:1:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(SC)(H)2	C(SC)(H)3	S(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(SC)(H)2	C(SC)(H)3	100.4483	0.610	6	100.4483	0.372	6	100.5291	0.420	8	100.3608	0.504	19	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	2:1:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CC[6a]HH)(CH3)	C(C[6a]C[6a]N[6a])(SC)(H)2	C(SC)(H)3	S(CC[6a]HH)(CH3)	C(C[6a]C[6a]N[6a])(SC)(H)2	C(SC)(H)3	100.7715	0.964	2	100.7715	0.929	2	100.5291	0.420	8	100.3608	0.504	19	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	2:1:1:1:	C-4:C-4:	N-3:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CHHN)(CH3)	C(NCH)(SC)(H)2	C(SC)(H)3	S(CHHN)(CH3)	C(NCH)(SC)(H)2	C(SC)(H)3	100.6240	0.000	1	100.6240	0.000	1	100.6240	0.000	1	100.3608	0.504	19	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	2:1:1:1:	C-4:C-4:	N[5]-3:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CN[5]HH)(CH3)	C(N[5]C[5]S[5])(SC)(H)2	C(SC)(H)3	S(CN[5]HH)(CH3)	C(N[5]C[5]S[5])(SC)(H)2	C(SC)(H)3	100.9140	0.000	1	100.9140	0.000	1	100.9140	0.000	1	100.3608	0.504	19	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	2:1:1:1:	C-4:C-4:	N[5a]-3:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CN[5a]HH)(CH3)	C(N[5a]C[5a]N[5a])(SC)(H)2	C(SC)(H)3	S(CN[5a]HH)(CH3)	C(N[5a]C[5a]N[5a])(SC)(H)2	C(SC)(H)3	100.6520	0.000	1	100.6520	0.000	1	100.5140	0.038	2	100.3608	0.504	19	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	2:1:1:1:	C-4:C-4:	N[5a]-3:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CN[5a]HH)(CH3)	C(N[5a]N[5a]2)(SC)(H)2	C(SC)(H)3	S(CN[5a]HH)(CH3)	C(N[5a]N[5a]2)(SC)(H)2	C(SC)(H)3	100.3760	0.000	1	100.3760	0.000	1	100.5140	0.038	2	100.3608	0.504	19	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	2:1:1:1:	C-4:C-4:	S-3:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CHHS)(CH3)	C(SCC)(SC)(H)2	C(SC)(H)3	S(CHHS)(CH3)	C(SCC)(SC)(H)2	C(SC)(H)3	99.3215	0.107	2	99.3215	0.011	2	99.7303	0.507	3	100.3608	0.504	19	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	2:1:1:1:	C-4:C-4:	S-3:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CHHS)(CH3)	C(SCO)(SC)(H)2	C(SC)(H)3	S(CHHS)(CH3)	C(SCO)(SC)(H)2	C(SC)(H)3	100.5480	0.000	1	100.5480	0.000	1	99.7303	0.507	3	100.3608	0.504	19	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	2:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	S-2:S-2:H-1:H-1:	S(CC[6a]HH)(CHHS)	C(C[6a]C[6a]2)(SC)(H)2	C(SC)2(H)2	S(CC[6a]HH)(CHHS)	C(C[6a]C[6a]2)(SC)(H)2	C(SC)2(H)2	101.2840	0.461	4	101.2840	0.213	4	101.2840	0.213	4	101.2840	0.213	4	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C-3:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	S(CCHH)2	C(CCH)(SC)(H)2	C(CCH)(SC)(H)2	S(CCHH)2	C(CCH)(SC)(H)2	C(CCH)(SC)(H)2	101.0750	0.636	2	101.0750	0.405	2	100.3407	5.541	13	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C-3:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	S(CCHH)2	C(CC[5]O)(SC)(H)2	C(CC[5]O)(SC)(H)2	S(CCHH)2	C(CC[5]O)(SC)(H)2	C(CC[5]O)(SC)(H)2	102.2530	0.000	1	102.2530	0.000	1	100.3407	5.541	13	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C-3:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	S(CCHH)2	C(CNO)(SC)(H)2	C(CNO)(SC)(H)2	S(CCHH)2	C(CNO)(SC)(H)2	C(CNO)(SC)(H)2	102.0980	0.000	1	102.0980	0.000	1	100.3407	5.541	13	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C-3:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	S(CCHH)2	C(CNO)(SC)(H)2	C(COO)(SC)(H)2	S(CCHH)2	C(CNO)(SC)(H)2	C(COO)(SC)(H)2	100.9995	1.309	4	100.9995	1.714	4	100.3407	5.541	13	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C-3:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	S(CCHH)2	C(COO)(SC)(H)2	C(COO)(SC)(H)2	S(CCHH)2	C(COO)(SC)(H)2	C(COO)(SC)(H)2	98.7859	3.134	5	98.7859	9.824	5	100.3407	5.541	13	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C-3:S-2:H-1:H-1:	N-3:S-2:H-1:H-1:	S(CCHH)(CHHN)	C(CHS)(SC)(H)2	C(NCC)(SC)(H)2	S(CCHH)(CHHN)	C(CHS)(SC)(H)2	C(NCC)(SC)(H)2	101.2900	0.000	1	101.2900	0.000	1	100.8220	0.438	2	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C-3:S-2:H-1:H-1:	N-3:S-2:H-1:H-1:	S(CCHH)(CHHN)	C(CHS)(SC)(H)2	C(NCO)(SC)(H)2	S(CCHH)(CHHN)	C(CHS)(SC)(H)2	C(NCO)(SC)(H)2	100.3540	0.000	1	100.3540	0.000	1	100.8220	0.438	2	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C[5]-3:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	S(CC[5]HH)(CCHH)	C(C[5]N[5]2)(SC)(H)2	C(COO)(SC)(H)2	S(CC[5]HH)(CCHH)	C(C[5]N[5]2)(SC)(H)2	C(COO)(SC)(H)2	99.9074	0.000	1	99.9074	0.000	1	99.9074	0.000	1	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C[5]-3:S-2:H-1:H-1:	C[5]-3:S-2:H-1:H-1:	S(CC[5]HH)2	C(C[5]N[5]2)(SC)(H)2	C(C[5]N[5]2)(SC)(H)2	S(CC[5]HH)2	C(C[5]N[5]2)(SC)(H)2	C(C[5]N[5]2)(SC)(H)2	101.2243	0.575	3	101.2243	0.331	3	101.2243	0.331	3	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:S-2:H-1:H-1:	S(CC[5a]HH)2	C(C[5a]N[5a]S[5a])(SC)(H)2	C(C[5a]N[5a]S[5a])(SC)(H)2	S(CC[5a]HH)2	C(C[5a]N[5a]S[5a])(SC)(H)2	C(C[5a]N[5a]S[5a])(SC)(H)2	99.6427	0.000	1	99.6427	0.000	1	99.6427	0.000	1	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C[5a]-3:S-2:H-1:H-1:	C[6a]-3:S-2:H-1:H-1:	S(CC[5a]HH)(CC[6a]HH)	C(C[5a]C[5a]S[5a])(SC)(H)2	C(C[6a]C[6a]N[6a])(SC)(H)2	S(CC[5a]HH)(CC[6a]HH)	C(C[5a]C[5a]S[5a])(SC)(H)2	C(C[6a]C[6a]N[6a])(SC)(H)2	103.1025	0.643	2	103.1025	0.413	2	103.1025	0.413	2	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C[6]-3:S-2:H-1:H-1:	C[6]-3:S-2:H-1:H-1:	S(CC[6]HH)2	C(C[6]C[6]N[6])(SC)(H)2	C(C[6]C[6]N[6])(SC)(H)2	S(CC[6]HH)2	C(C[6]C[6]N[6])(SC)(H)2	C(C[6]C[6]N[6])(SC)(H)2	102.3648	0.852	5	102.3648	0.725	5	102.3648	0.725	5	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C[6]-3:S-2:H-1:H-1:	C[6a]-3:S-2:H-1:H-1:	S(CC[6a]HH)(CC[6]HH)	C(C[6]C[6]N[6])(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[6]HH)	C(C[6]C[6]N[6])(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	103.4353	1.559	3	103.4353	2.431	3	103.4353	2.431	3	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CC[6a]O)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CC[6a]O)(SC)(H)2	100.6960	0.000	1	100.6960	0.000	1	100.8368	0.376	10	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CNO)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CNO)(SC)(H)2	100.2086	0.386	3	100.2086	0.149	3	100.8368	0.376	10	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CN[6]O)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CN[6]O)(SC)(H)2	101.0130	0.000	1	101.0130	0.000	1	100.8368	0.376	10	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(COO)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(COO)(SC)(H)2	101.2066	0.540	5	101.2066	0.292	5	100.8368	0.376	10	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6]-3:S-2:H-1:H-1:	S(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]2)(SC)(H)2	C(C[6]C[6]2)(SC)(H)2	S(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]2)(SC)(H)2	C(C[6]C[6]2)(SC)(H)2	103.5063	0.805	3	103.5063	0.648	3	102.2638	2.270	6	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6]-3:S-2:H-1:H-1:	S(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]2)(SC)(H)2	C(C[6]N[6]2)(SC)(H)2	S(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]2)(SC)(H)2	C(C[6]N[6]2)(SC)(H)2	101.0213	0.629	3	101.0213	0.396	3	102.2638	2.270	6	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:S-2:H-1:H-1:	S(CC[6a]HH)2	C(C[6a]C[6a,6a]2)(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)2	C(C[6a]C[6a,6a]2)(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	104.5325	0.873	2	104.5325	0.763	2	102.3851	1.963	78	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:S-2:H-1:H-1:	S(CC[6a]HH)2	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)2	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	101.5290	0.676	2	101.5290	0.457	2	102.3851	1.963	78	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:S-2:H-1:H-1:	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)2	C(C[6a]C[6a]2)(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	102.3676	1.418	66	102.3676	2.011	66	102.3851	1.963	78	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:S-2:H-1:H-1:	S(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	102.2069	1.088	8	102.2069	1.185	8	102.3851	1.963	78	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	N[5a]-3:S-2:H-1:H-1:	C[6a]-3:S-2:H-1:H-1:	S(CC[6a]HH)(CN[5a]HH)	C(N[5a]C[5a,6a]C[5a])(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CN[5a]HH)	C(N[5a]C[5a,6a]C[5a])(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	104.3070	0.864	2	104.3070	0.747	2	104.3070	0.747	2	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	S-3:S-2:H-1:H-1:	S-3:S-2:H-1:H-1:	S(CHHS)2	C(SFe2)(SC)(H)2	C(SFe2)(SC)(H)2	S(CHHS)2	C(SFe2)(SC)(H)2	C(SFe2)(SC)(H)2	101.0295	1.350	2	101.0295	1.822	2	101.0295	1.822	2	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:1:1:	C-4:C-4:	Se-3:S-2:H-1:H-1:	Se-3:S-2:H-1:H-1:	S(CSeHH)2	C(SeFe2)(SC)(H)2	C(SeFe2)(SC)(H)2	S(CSeHH)2	C(SeFe2)(SC)(H)2	C(SeFe2)(SC)(H)2	98.8951	0.279	2	98.8951	0.078	2	98.8951	0.078	2	101.9545	2.798	130	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	3:2:2:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:S-2:S-2:H-1:	S(CC[6a]HH)(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	C(C[6a]C[6a]2)(SC)2(H)	S(CC[6a]HH)(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	C(C[6a]C[6a]2)(SC)2(H)	101.8020	0.817	2	101.8020	0.668	2	101.8020	0.668	2	101.8020	0.668	2	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CC[6a]N)(SC)(H)2	C(CCHH)(SC)(H)2	S(CCHH)2	C(CC[6a]N)(SC)(H)2	C(CCHH)(SC)(H)2	101.1515	1.504	2	101.1515	2.262	2	101.1515	2.262	2	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[5]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[5]HH)(CCHH)	C(C[5]C[5]N[5])(SC)(H)2	C(CHHN)(SC)(H)2	S(CC[5]HH)(CCHH)	C(C[5]C[5]N[5])(SC)(H)2	C(CHHN)(SC)(H)2	101.5620	2.029	2	101.5620	4.118	2	102.2575	1.544	12	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[5]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[5]HH)(CCHH)	C(C[5]C[5]S[5])(SC)(H)2	C(CHHO)(SC)(H)2	S(CC[5]HH)(CCHH)	C(C[5]C[5]S[5])(SC)(H)2	C(CHHO)(SC)(H)2	102.3966	1.140	10	102.3966	1.300	10	102.2575	1.544	12	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[5a]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[5a]HH)(CCHH)	C(C[5a]C[5a]N[5a])(SC)(H)2	C(CCHH)(SC)(H)2	S(CC[5a]HH)(CCHH)	C(C[5a]C[5a]N[5a])(SC)(H)2	C(CCHH)(SC)(H)2	100.6384	1.532	2	100.6384	2.348	2	101.3894	1.544	4	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[5a]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[5a]HH)(CCHH)	C(C[5a]C[5a]O[5a])(SC)(H)2	C(CHHN)(SC)(H)2	S(CC[5a]HH)(CCHH)	C(C[5a]C[5a]O[5a])(SC)(H)2	C(CHHN)(SC)(H)2	102.1405	0.162	2	102.1405	0.026	2	101.3894	1.544	4	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[6]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6]HH)(CCHH)	C(C[6]C[6]N[6])(SC)(H)2	C(CHHO)(SC)(H)2	S(CC[6]HH)(CCHH)	C(C[6]C[6]N[6])(SC)(H)2	C(CHHO)(SC)(H)2	103.8402	1.126	6	103.8402	1.269	6	103.0252	2.368	9	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[6]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6]HH)(CCHH)	C(C[6]C[6]N[6])(SC)(H)2	C(CHHP)(SC)(H)2	S(CC[6]HH)(CCHH)	C(C[6]C[6]N[6])(SC)(H)2	C(CHHP)(SC)(H)2	102.0470	0.000	1	102.0470	0.000	1	103.0252	2.368	9	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[6]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6]HH)(CCHH)	C(C[6]C[6]N[6])(SC)(H)2	C(CHHS)(SC)(H)2	S(CC[6]HH)(CCHH)	C(C[6]C[6]N[6])(SC)(H)2	C(CHHS)(SC)(H)2	101.0695	0.081	2	101.0695	0.007	2	103.0252	2.368	9	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C(CHHO)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C(CHHO)(SC)(H)2	100.6400	0.000	1	100.6400	0.000	1	101.7899	2.456	83	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CCCH)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CCCH)(SC)(H)2	101.7380	0.247	4	101.7380	0.061	4	101.7899	2.456	83	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CCHH)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CCHH)(SC)(H)2	101.7819	2.152	17	101.7819	4.633	17	101.7899	2.456	83	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CCHN)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CCHN)(SC)(H)2	101.0438	1.895	8	101.0438	3.591	8	101.7899	2.456	83	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CCHO)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CCHO)(SC)(H)2	103.4000	0.000	1	103.4000	0.000	1	101.7899	2.456	83	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CH3)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CH3)(SC)(H)2	100.7036	2.272	2	100.7036	5.161	2	101.7899	2.456	83	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CHHN)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CHHN)(SC)(H)2	102.3675	1.205	15	102.3675	1.452	15	101.7899	2.456	83	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CHHO)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CHHO)(SC)(H)2	102.1512	1.229	6	102.1512	1.512	6	101.7899	2.456	83	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CHHP)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CHHP)(SC)(H)2	100.7825	1.180	2	100.7825	1.393	2	101.7899	2.456	83	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CHHS)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(SC)(H)2	C(CHHS)(SC)(H)2	102.2487	0.620	10	102.2487	0.384	10	101.7899	2.456	83	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]N[6a])(SC)(H)2	C(CCHH)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]N[6a])(SC)(H)2	C(CCHH)(SC)(H)2	100.5745	0.794	2	100.5745	0.631	2	101.7899	2.456	83	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]N[6a])(SC)(H)2	C(CHHN)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]N[6a])(SC)(H)2	C(CHHN)(SC)(H)2	103.2130	0.335	2	103.2130	0.112	2	101.7899	2.456	83	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]N[6a])(SC)(H)2	C(CHHS)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]N[6a])(SC)(H)2	C(CHHS)(SC)(H)2	101.3441	1.659	13	101.3441	2.752	13	101.7899	2.456	83	101.9158	2.388	110	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:3:3:2:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:N-3:S-2:	S(CC[6a]HH)(CCCN)	C(C[6a]C[6a]2)(SC)(H)2	C(CCHO)(COO)(NCH)(SC)	S(CC[6a]HH)(CCCN)	C(C[6a]C[6a]2)(SC)(H)2	C(CCHO)(COO)(NCH)(SC)	102.9860	0.000	1	102.9860	0.000	1	102.9860	0.000	1	102.9860	0.000	1	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:4:2:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:S-2:H-1:	S(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(SC)(H)2	C(CCHH)(CCHN)(SC)(H)	S(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(SC)(H)2	C(CCHH)(CCHN)(SC)(H)	100.1110	0.000	1	100.1110	0.000	1	100.6817	0.274	3	100.6817	0.274	3	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:4:2:1:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:S-2:H-1:	S(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(SC)(H)2	C(CCHH)(CCHS)(SC)(H)	S(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(SC)(H)2	C(CCHH)(CCHS)(SC)(H)	100.9670	0.245	2	100.9670	0.060	2	100.6817	0.274	3	100.6817	0.274	3	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:4:4:2:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:C-4:S-2:	S(CC[6a]HH)(CC3)	C(C[6a]C[6a]2)(SC)(H)2	C(CCHN)(CH3)2(SC)	S(CC[6a]HH)(CC3)	C(C[6a]C[6a]2)(SC)(H)2	C(CCHN)(CH3)2(SC)	104.1265	0.008	2	104.1265	0.000	2	104.0599	0.497	13	104.0599	0.497	13	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:1:1:	4:4:4:2:	C-4:C-4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:C-4:S-2:	S(CC[6a]HH)(CC3)	C(C[6a]C[6a]2)(SC)(H)2	C(CH3)3(SC)	S(CC[6a]HH)(CC3)	C(C[6a]C[6a]2)(SC)(H)2	C(CH3)3(SC)	104.0478	0.772	11	104.0478	0.595	11	104.0599	0.497	13	104.0599	0.497	13	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:2:1:	2:1:1:1:	C-4:C-4:	C-3:S-2:S-2:H-1:	S-2:H-1:H-1:H-1:	S(CCHS)(CH3)	C(CCO)(SC)2(H)	C(SC)(H)3	S(CCHS)(CH3)	C(CCO)(SC)2(H)	C(SC)(H)3	100.6988	1.714	2	100.6988	2.939	2	100.6988	2.939	2	100.6988	2.939	2	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:2:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:S-2:S-2:H-1:	C-3:S-2:H-1:H-1:	S(CC[6a]HS)(CCHH)	C(C[6a]C[6a]2)(SC)2(H)	C(COO)(SC)(H)2	S(CC[6a]HS)(CCHH)	C(C[6a]C[6a]2)(SC)2(H)	C(COO)(SC)(H)2	100.1195	0.934	2	100.1195	0.873	2	100.1195	0.873	2	100.1195	0.873	2	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:2:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:C-2:S-2:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]CH)(CCHH)	C(C[6a]C[6a]2)(CC)(SC)(H)	C(CHHS)(SC)(H)2	S(CC[6a]CH)(CCHH)	C(C[6a]C[6a]2)(CC)(SC)(H)	C(CHHS)(SC)(H)2	102.0360	0.000	1	102.0360	0.000	1	102.0360	0.000	1	102.0360	0.000	1	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:2:2:2:	2:1:1:1:	C-4:C-4:	C[6a]-3:S-2:S-2:S-2:	S-2:H-1:H-1:H-1:	S(CC[6a]SS)(CH3)	C(C[6a]C[6a]N[6a])(SC)3	C(SC)(H)3	S(CC[6a]SS)(CH3)	C(C[6a]C[6a]N[6a])(SC)3	C(SC)(H)3	100.6953	0.387	3	100.6953	0.150	3	100.6953	0.150	3	100.6953	0.150	3	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	2:1:1:1:	C-4:C-4:	C-3:C-3:S-2:H-1:	S-2:H-1:H-1:H-1:	S(CCCH)(CH3)	C(CC[3]O)(CNO)(SC)(H)	C(SC)(H)3	S(CCCH)(CH3)	C(CC[3]O)(CNO)(SC)(H)	C(SC)(H)3	104.0570	0.000	1	104.0570	0.000	1	103.7643	0.116	3	103.7643	0.116	3	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	2:1:1:1:	C-4:C-4:	C-3:C-3:S-2:H-1:	S-2:H-1:H-1:H-1:	S(CCCH)(CH3)	C(CC[6a]O)(CNO)(SC)(H)	C(SC)(H)3	S(CCCH)(CH3)	C(CC[6a]O)(CNO)(SC)(H)	C(SC)(H)3	103.6180	0.321	2	103.6180	0.103	2	103.7643	0.116	3	103.7643	0.116	3	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	3:2:1:1:	C-4:C-4:	C-3:C-3:S-2:H-1:	C[6a]-3:S-2:H-1:H-1:	S(CC[6a]HH)(CCCH)	C(CC[6a]N)(COO)(SC)(H)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCCH)	C(CC[6a]N)(COO)(SC)(H)	C(C[6a]C[6a]2)(SC)(H)2	98.5115	1.892	2	98.5115	3.580	2	98.5115	3.580	2	100.4841	3.788	8	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	3:2:1:1:	C-4:C-4:	C[5a]-3:C[6a]-3:S-2:H-1:	C-3:S-2:H-1:H-1:	S(CC[5a]C[6a]H)(CCHH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC)(H)	C(CNO)(SC)(H)2	S(CC[5a]C[6a]H)(CCHH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC)(H)	C(CNO)(SC)(H)2	101.5540	0.000	1	101.5540	0.000	1	101.5540	0.000	1	100.4841	3.788	8	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:C-3:S-2:H-1:	C-3:S-2:H-1:H-1:	S(CC[6a]CH)(CCHH)	C(C[6a]C[6a]2)(CCH)(SC)(H)	C(CCH)(SC)(H)2	S(CC[6a]CH)(CCHH)	C(C[6a]C[6a]2)(CCH)(SC)(H)	C(CCH)(SC)(H)2	104.0850	0.000	1	104.0850	0.000	1	104.0850	0.000	1	100.4841	3.788	8	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:S-2:H-1:H-1:	S(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(COO)(SC)(H)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(COO)(SC)(H)	C(C[6a]C[6a]2)(SC)(H)2	99.9065	0.000	1	99.9065	0.000	1	99.9065	0.000	1	100.4841	3.788	8	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:C[6a]-3:S-2:H-1:	C-3:S-2:H-1:H-1:	S(CC[6a]2H)(CCHH)	C(C[6a]C[6a]2)2(SC)(H)	C(CNO)(SC)(H)2	S(CC[6a]2H)(CCHH)	C(C[6a]C[6a]2)2(SC)(H)	C(CNO)(SC)(H)2	101.0620	0.000	1	101.0620	0.000	1	100.4733	0.693	2	100.4841	3.788	8	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:C[6a]-3:S-2:H-1:	C-3:S-2:H-1:H-1:	S(CC[6a]2H)(CCHH)	C(C[6a]C[6a]2)2(SC)(H)	C(COO)(SC)(H)2	S(CC[6a]2H)(CCHH)	C(C[6a]C[6a]2)2(SC)(H)	C(COO)(SC)(H)2	99.8846	0.000	1	99.8846	0.000	1	100.4733	0.693	2	100.4841	3.788	8	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:N-3:S-2:H-1:	C-3:S-2:H-1:H-1:	S(CC[6a]HN)(CCHH)	C(C[6a]C[6a]2)(NCH)(SC)(H)	C(COO)(SC)(H)2	S(CC[6a]HN)(CCHH)	C(C[6a]C[6a]2)(NCH)(SC)(H)	C(COO)(SC)(H)2	100.3580	0.000	1	100.3580	0.000	1	100.3580	0.000	1	100.4841	3.788	8	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	3:3:2:1:	C-4:C-4:	C[6a]-3:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:H-1:	S(CC[6a]2H)2	C(C[6a]C[6a]2)2(SC)(H)	C(C[6a]C[6a]2)2(SC)(H)	S(CC[6a]2H)2	C(C[6a]C[6a]2)2(SC)(H)	C(C[6a]C[6a]2)2(SC)(H)	100.6282	2.050	2	100.6282	4.204	2	100.6282	4.204	2	100.6282	4.204	2	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	3:3:3:2:	C-4:C-4:	C[6a]-3:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	S(CC[6a]2H)(CC[6a]3)	C(C[6a]C[6a]2)2(SC)(H)	C(C[6a]C[6a]2)3(SC)	S(CC[6a]2H)(CC[6a]3)	C(C[6a]C[6a]2)2(SC)(H)	C(C[6a]C[6a]2)3(SC)	101.9920	0.054	2	101.9920	0.003	2	101.9920	0.003	2	101.9920	0.003	2	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:C-3:S-2:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]CH)(CCHH)	C(C[6a]C[6a]O[6a])(COO)(SC)(H)	C(CHHS)(SC)(H)2	S(CC[6a]CH)(CCHH)	C(C[6a]C[6a]O[6a])(COO)(SC)(H)	C(CHHS)(SC)(H)2	100.1640	0.000	1	100.1640	0.000	1	100.1640	0.000	1	101.1402	3.017	10	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:C[5]-3:S-2:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]C[5]H)(CCHH)	C(C[6a]C[6a]2)(C[5]C[5]2)(SC)(H)	C(CCHH)(SC)(H)2	S(CC[6a]C[5]H)(CCHH)	C(C[6a]C[6a]2)(C[5]C[5]2)(SC)(H)	C(CCHH)(SC)(H)2	102.6370	0.000	1	102.6370	0.000	1	103.5430	1.642	2	101.1402	3.017	10	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:C[5]-3:S-2:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]C[5]H)(CCHH)	C(C[6a]C[6a]2)(C[5]C[5]2)(SC)(H)	C(CHHS)(SC)(H)2	S(CC[6a]C[5]H)(CCHH)	C(C[6a]C[6a]2)(C[5]C[5]2)(SC)(H)	C(CHHS)(SC)(H)2	104.4490	0.000	1	104.4490	0.000	1	103.5430	1.642	2	101.1402	3.017	10	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:C[6a]-3:S-2:H-1:	C-4:S-2:H-1:H-1:	S(CC[6a]2H)(CCHH)	C(C[6a]C[6a]2)2(SC)(H)	C(CH3)(SC)(H)2	S(CC[6a]2H)(CCHH)	C(C[6a]C[6a]2)2(SC)(H)	C(CH3)(SC)(H)2	100.0269	0.807	4	100.0269	0.652	4	100.0269	0.652	4	101.1402	3.017	10	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:N-3:S-2:H-1:	C[3]-4:S-2:H-1:H-1:	S(CC[6a]HN)(CC[3]HH)	C(C[6a]C[6a]2)(NC[6a]C)(SC)(H)	C(C[3]C[3]2C)(SC)(H)2	S(CC[6a]HN)(CC[3]HH)	C(C[6a]C[6a]2)(NC[6a]C)(SC)(H)	C(C[3]C[3]2C)(SC)(H)2	101.3480	1.728	3	101.3480	2.985	3	101.3480	2.985	3	101.1402	3.017	10	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	4:4:2:1:	C-4:C-4:	C[6a]-3:N-3:S-2:H-1:	C-4:C-4:S-2:H-1:	S(CC[6a]HN)(CCCH)	C(C[6a]C[6a]2)(NCC)(SC)(H)	C(CH3)2(SC)(H)	S(CC[6a]HN)(CCCH)	C(C[6a]C[6a]2)(NCC)(SC)(H)	C(CH3)2(SC)(H)	101.5540	0.000	1	101.5540	0.000	1	100.9700	0.682	2	100.9700	0.682	2	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:1:	4:4:2:1:	C-4:C-4:	C[6a]-3:N-3:S-2:H-1:	C-4:C-4:S-2:H-1:	S(CC[6a]HN)(CCCH)	C(C[6a]C[6a]2)(NCS)(SC)(H)	C(CH3)2(SC)(H)	S(CC[6a]HN)(CCCH)	C(C[6a]C[6a]2)(NCS)(SC)(H)	C(CH3)2(SC)(H)	100.3860	0.000	1	100.3860	0.000	1	100.9700	0.682	2	100.9700	0.682	2	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:2:2:	4:2:1:1:	C-4:C-4:	C[6a]-3:C[6a]-3:S-2:S-2:	C-4:S-2:H-1:H-1:	S(CC[6a]2S)(CCHH)	C(C[6a]C[6a]2)2(SC)2	C(CCHH)(SC)(H)2	S(CC[6a]2S)(CCHH)	C(C[6a]C[6a]2)2(SC)2	C(CCHH)(SC)(H)2	105.4935	1.524	4	105.4935	2.322	4	105.4935	2.322	4	105.4935	2.322	4	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:3:2:	2:2:1:1:	C-4:C-4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	S-2:S-2:H-1:H-1:	S(CC[6a]3)(CHHS)	C(C[6a]C[6a]2)3(SC)	C(SC)2(H)2	S(CC[6a]3)(CHHS)	C(C[6a]C[6a]2)3(SC)	C(SC)2(H)2	104.2930	0.000	1	104.2930	0.000	1	104.2930	0.000	1	104.2930	0.000	1	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:3:2:	3:3:3:2:	C-4:C-4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	S(CC[6a]3)2	C(C[6a]C[6a]2)3(SC)	C(C[6a]C[6a]2)3(SC)	S(CC[6a]3)2	C(C[6a]C[6a]2)3(SC)	C(C[6a]C[6a]2)3(SC)	109.7870	0.000	1	109.7870	0.000	1	109.7870	0.000	1	109.7870	0.000	1	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:3:2:	4:2:1:1:	C-4:C-4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C-4:S-2:H-1:H-1:	S(CC[6a]3)(CCHH)	C(C[6a]C[6a]2)3(SC)	C(CCHN)(SC)(H)2	S(CC[6a]3)(CCHH)	C(C[6a]C[6a]2)3(SC)	C(CCHN)(SC)(H)2	101.6770	1.394	3	101.6770	1.943	3	103.1846	2.791	9	103.1846	2.791	9	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:3:2:	4:2:1:1:	C-4:C-4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C-4:S-2:H-1:H-1:	S(CC[6a]3)(CCHH)	C(C[6a]C[6a]2)3(SC)	C(CHHN)(SC)(H)2	S(CC[6a]3)(CCHH)	C(C[6a]C[6a]2)3(SC)	C(CHHN)(SC)(H)2	103.6233	1.310	3	103.6233	1.715	3	103.1846	2.791	9	103.1846	2.791	9	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:3:2:	4:2:1:1:	C-4:C-4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C-4:S-2:H-1:H-1:	S(CC[6a]3)(CCHH)	C(C[6a]C[6a]2)3(SC)	C(CHHO)(SC)(H)2	S(CC[6a]3)(CCHH)	C(C[6a]C[6a]2)3(SC)	C(CHHO)(SC)(H)2	104.8760	1.365	2	104.8760	1.862	2	103.1846	2.791	9	103.1846	2.791	9	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:3:2:	4:2:1:1:	C-4:C-4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C-4:S-2:H-1:H-1:	S(CC[6a]3)(CCHH)	C(C[6a]C[6a]2)3(SC)	C(CHHP)(SC)(H)2	S(CC[6a]3)(CCHH)	C(C[6a]C[6a]2)3(SC)	C(CHHP)(SC)(H)2	103.0080	0.000	1	103.0080	0.000	1	103.1846	2.791	9	103.1846	2.791	9	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:3:4:2:	4:2:1:1:	C-4:C-4:	C[5a]-3:C[6a]-3:C-4:S-2:	C-4:S-2:H-1:H-1:	S(CC[5a]C[6a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHS)(SC)	C(CCHH)(SC)(H)2	S(CC[5a]C[6a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHS)(SC)	C(CCHH)(SC)(H)2	102.4355	0.988	2	102.4355	0.976	2	102.4355	0.976	2	102.4355	0.976	2	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	2:1:1:1:	C-4:C-4:	C-3:C-4:S-2:H-1:	S-2:H-1:H-1:H-1:	S(CCCH)(CH3)	C(CC[5]O)(CH3)(SC)(H)	C(SC)(H)3	S(CCCH)(CH3)	C(CC[5]O)(CH3)(SC)(H)	C(SC)(H)3	101.7270	0.000	1	101.7270	0.000	1	102.1110	0.295	2	100.7561	2.781	10	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	2:1:1:1:	C-4:C-4:	C-3:C-4:S-2:H-1:	S-2:H-1:H-1:H-1:	S(CCCH)(CH3)	C(CC[6a]O)(CCHH)(SC)(H)	C(SC)(H)3	S(CCCH)(CH3)	C(CC[6a]O)(CCHH)(SC)(H)	C(SC)(H)3	102.4950	0.000	1	102.4950	0.000	1	102.1110	0.295	2	100.7561	2.781	10	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	2:1:1:1:	C-4:C-4:	C[5a]-3:C-4:S-2:H-1:	S-2:H-1:H-1:H-1:	S(CC[5a]CH)(CH3)	C(C[5a]C[5a]N[5a])(CCHH)(SC)(H)	C(SC)(H)3	S(CC[5a]CH)(CH3)	C(C[5a]C[5a]N[5a])(CCHH)(SC)(H)	C(SC)(H)3	99.9937	0.000	1	99.9937	0.000	1	99.9937	0.000	1	100.7561	2.781	10	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	2:1:1:1:	C-4:C-4:	C[5a]-3:C[6]-4:S-2:H-1:	S-2:H-1:H-1:H-1:	S(CC[5a]C[6]H)(CH3)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]O)(SC)(H)	C(SC)(H)3	S(CC[5a]C[6]H)(CH3)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]O)(SC)(H)	C(SC)(H)3	103.2100	0.000	1	103.2100	0.000	1	103.2100	0.000	1	100.7561	2.781	10	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	2:1:1:1:	C-4:C-4:	C[6a]-3:C-4:S-2:H-1:	S-2:F-1:F-1:F-1:	S(CC[6a]CH)(CF3)	C(C[6a]C[6a]2)(CCHS)(SC)(H)	C(SC)(F)3	S(CC[6a]CH)(CF3)	C(C[6a]C[6a]2)(CCHS)(SC)(H)	C(SC)(F)3	100.7013	2.244	2	100.7013	5.035	2	100.7013	5.035	2	100.7561	2.781	10	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	2:1:1:1:	C-4:C-4:	C[6a]-3:C-4:S-2:H-1:	S-2:H-1:H-1:H-1:	S(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C(SC)(H)3	S(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C(SC)(H)3	100.7100	0.000	1	100.7100	0.000	1	99.7160	2.402	3	100.7561	2.781	10	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	2:1:1:1:	C-4:C-4:	C[6a]-3:C-4:S-2:H-1:	S-2:H-1:H-1:H-1:	S(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(SC)(H)3	S(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(SC)(H)3	99.2190	1.823	2	99.2190	3.323	2	99.7160	2.402	3	100.7561	2.781	10	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	2:1:1:1:	C-4:C-4:	N[6a]-3:C-4:S-2:H-1:	S-2:H-1:H-1:H-1:	S(CN[6a]CH)(CH3)	C(N[6a]C[6a]2)(CCHO)(SC)(H)	C(SC)(H)3	S(CN[6a]CH)(CH3)	C(N[6a]C[6a]2)(CCHO)(SC)(H)	C(SC)(H)3	99.5847	0.000	1	99.5847	0.000	1	99.5847	0.000	1	100.7561	2.781	10	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:C-4:S-2:H-1:	C-3:S-2:H-1:H-1:	S(CC[6a]CH)(CCHH)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]O)(SC)(H)2	S(CC[6a]CH)(CCHH)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CC[6a]O)(SC)(H)2	98.3609	0.000	1	98.3609	0.000	1	98.3609	0.000	1	100.2522	1.614	5	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:S-2:H-1:H-1:	S(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(CCCH)(SC)(H)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(CCCH)(SC)(H)	C(C[6a]C[6a]2)(SC)(H)2	100.0207	0.030	2	100.0207	0.001	2	100.7251	0.662	4	100.2522	1.614	5	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:S-2:H-1:H-1:	S(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(CF3)(SC)(H)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(CF3)(SC)(H)	C(C[6a]C[6a]2)(SC)(H)2	101.4270	0.000	1	101.4270	0.000	1	100.7251	0.662	4	100.2522	1.614	5	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	3:2:1:1:	C-4:C-4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:S-2:H-1:H-1:	S(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(CHHN)(SC)(H)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(CHHN)(SC)(H)	C(C[6a]C[6a]2)(SC)(H)2	101.4320	0.000	1	101.4320	0.000	1	100.7251	0.662	4	100.2522	1.614	5	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	4:2:1:1:	C-4:C-4:	C[5a]-3:C-4:S-2:H-1:	C-4:S-2:H-1:H-1:	S(CC[5a]CH)(CCHH)	C(C[5a]C[5a]S[5a])(CHHN)(SC)(H)	C(CCHN)(SC)(H)2	S(CC[5a]CH)(CCHH)	C(C[5a]C[5a]S[5a])(CHHN)(SC)(H)	C(CCHN)(SC)(H)2	104.4450	0.000	1	104.4450	0.000	1	104.4450	0.000	1	101.8082	6.483	5	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	4:2:1:1:	C-4:C-4:	C[6]-3:N[5]-4:S-2:H-1:	C-4:S-2:H-1:H-1:	S(CC[6]N[5]H)(CCHH)	C(C[6]C[6]N[6])(N[5]C[5]2Cd)(SC)(H)	C(CHHO)(SC)(H)2	S(CC[6]N[5]H)(CCHH)	C(C[6]C[6]N[6])(N[5]C[5]2Cd)(SC)(H)	C(CHHO)(SC)(H)2	102.7710	0.000	1	102.7710	0.000	1	102.3845	0.299	2	101.8082	6.483	5	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	4:2:1:1:	C-4:C-4:	C[6]-3:N[5]-4:S-2:H-1:	C-4:S-2:H-1:H-1:	S(CC[6]N[5]H)(CCHH)	C(C[6]C[6]N[6])(N[5]C[5]2Zn)(SC)(H)	C(CHHO)(SC)(H)2	S(CC[6]N[5]H)(CCHH)	C(C[6]C[6]N[6])(N[5]C[5]2Zn)(SC)(H)	C(CHHO)(SC)(H)2	101.9980	0.000	1	101.9980	0.000	1	102.3845	0.299	2	101.8082	6.483	5	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	4:2:1:1:	C-4:C-4:	C[6a]-3:C-4:S-2:H-1:	C[3]-4:S-2:H-1:H-1:	S(CC[6a]CH)(CC[3]HH)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(C[3]C[3]2C)(SC)(H)2	S(CC[6a]CH)(CC[3]HH)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(C[3]C[3]2C)(SC)(H)2	99.9135	3.292	2	99.9135	10.835	2	99.9135	10.835	2	101.8082	6.483	5	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:2:1:	4:4:4:2:	C-4:C-4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:C-4:S-2:	S(CC[6a]CH)(CC3)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CH3)3(SC)	S(CC[6a]CH)(CC3)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(CH3)3(SC)	102.5300	0.000	1	102.5300	0.000	1	102.5300	0.000	1	102.5300	0.000	1	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:4:2:	3:4:4:2:	C-4:C-4:	C-3:C-4:C-4:S-2:	C-3:C-4:C-4:S-2:	S(CC3)2	C(CC[6a]N)(CH3)2(SC)	C(CC[6a]N)(CH3)2(SC)	S(CC3)2	C(CC[6a]N)(CH3)2(SC)	C(CC[6a]N)(CH3)2(SC)	107.1280	0.000	1	107.1280	0.000	1	107.1280	0.000	1	107.1280	0.000	1	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	3:4:4:2:	4:2:1:1:	C-4:C-4:	C[6a]-3:C-4:C-4:S-2:	C-4:S-2:H-1:H-1:	S(CC[6a]CC)(CCHH)	C(C[6a]C[6a]2)(CHHN)(CF3)(SC)	C(CC[6a]HH)(SC)(H)2	S(CC[6a]CC)(CCHH)	C(C[6a]C[6a]2)(CHHN)(CF3)(SC)	C(CC[6a]HH)(SC)(H)2	105.3000	0.000	1	105.3000	0.000	1	105.3000	0.000	1	105.3000	0.000	1	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	B-4:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CBHH)(CH3)	C(BC[6a]CC)(SC)(H)2	C(SC)(H)3	S(CBHH)(CH3)	C(BC[6a]CC)(SC)(H)2	C(SC)(H)3	100.1381	0.893	3	100.1381	0.798	3	100.1381	0.798	3	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	S-2:F-1:F-1:F-1:	S(CCHH)(CF3)	C(CC3)(SC)(H)2	C(SC)(F)3	S(CCHH)(CF3)	C(CC3)(SC)(H)2	C(SC)(F)3	100.2970	1.062	2	100.2970	1.128	2	100.2970	1.128	2	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CCHH)(CH3)	C(CCHH)(SC)(H)2	C(SC)(H)3	S(CCHH)(CH3)	C(CCHH)(SC)(H)2	C(SC)(H)3	100.6928	1.861	75	100.6928	3.462	75	100.6018	2.784	123	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CCHH)(CH3)	C(CCHN)(SC)(H)2	C(SC)(H)3	S(CCHH)(CH3)	C(CCHN)(SC)(H)2	C(SC)(H)3	100.4345	0.614	2	100.4345	0.378	2	100.6018	2.784	123	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CCHH)(CH3)	C(CCHO)(SC)(H)2	C(SC)(H)3	S(CCHH)(CH3)	C(CCHO)(SC)(H)2	C(SC)(H)3	101.9410	0.000	1	101.9410	0.000	1	100.6018	2.784	123	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CCHH)(CH3)	C(CCHS)(SC)(H)2	C(SC)(H)3	S(CCHH)(CH3)	C(CCHS)(SC)(H)2	C(SC)(H)3	99.2368	0.000	1	99.2368	0.000	1	100.6018	2.784	123	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CCHH)(CH3)	C(CC[5]HH)(SC)(H)2	C(SC)(H)3	S(CCHH)(CH3)	C(CC[5]HH)(SC)(H)2	C(SC)(H)3	100.0397	0.960	11	100.0397	0.921	11	100.6018	2.784	123	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CCHH)(CH3)	C(CC[5a]HH)(SC)(H)2	C(SC)(H)3	S(CCHH)(CH3)	C(CC[5a]HH)(SC)(H)2	C(SC)(H)3	99.1874	0.000	1	99.1874	0.000	1	100.6018	2.784	123	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CCHH)(CH3)	C(CC[6]HH)(SC)(H)2	C(SC)(H)3	S(CCHH)(CH3)	C(CC[6]HH)(SC)(H)2	C(SC)(H)3	99.0826	1.575	3	99.0826	2.480	3	100.6018	2.784	123	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CCHH)(CH3)	C(CC[6]N[5]H)(SC)(H)2	C(SC)(H)3	S(CCHH)(CH3)	C(CC[6]N[5]H)(SC)(H)2	C(SC)(H)3	102.9930	0.000	1	102.9930	0.000	1	100.6018	2.784	123	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CCHH)(CH3)	C(CHHN)(SC)(H)2	C(SC)(H)3	S(CCHH)(CH3)	C(CHHN)(SC)(H)2	C(SC)(H)3	100.8181	1.276	18	100.8181	1.629	18	100.6018	2.784	123	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CCHH)(CH3)	C(CHHP)(SC)(H)2	C(SC)(H)3	S(CCHH)(CH3)	C(CHHP)(SC)(H)2	C(SC)(H)3	98.4097	0.000	1	98.4097	0.000	1	100.6018	2.784	123	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CCHH)(CH3)	C(CHHS)(SC)(H)2	C(SC)(H)3	S(CCHH)(CH3)	C(CHHS)(SC)(H)2	C(SC)(H)3	100.7797	1.266	9	100.7797	1.603	9	100.6018	2.784	123	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C[5]-4:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CC[5]HH)(CH3)	C(C[5]C[5]N[5]H)(SC)(H)2	C(SC)(H)3	S(CC[5]HH)(CH3)	C(C[5]C[5]N[5]H)(SC)(H)2	C(SC)(H)3	101.0360	0.000	1	101.0360	0.000	1	101.1675	0.569	4	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C[5]-4:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CC[5]HH)(CH3)	C(C[5]C[5]O[5]H)(SC)(H)2	C(SC)(H)3	S(CC[5]HH)(CH3)	C(C[5]C[5]O[5]H)(SC)(H)2	C(SC)(H)3	101.2113	0.917	3	101.2113	0.841	3	101.1675	0.569	4	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C[6]-4:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CC[6]HH)(CH3)	C(C[6]C[6]2H)(SC)(H)2	C(SC)(H)3	S(CC[6]HH)(CH3)	C(C[6]C[6]2H)(SC)(H)2	C(SC)(H)3	101.8250	0.000	1	101.8250	0.000	1	101.6625	0.053	2	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C[6]-4:S-2:H-1:H-1:	S-2:H-1:H-1:H-1:	S(CC[6]HH)(CH3)	C(C[6]C[6]O[6]H)(SC)(H)2	C(SC)(H)3	S(CC[6]HH)(CH3)	C(C[6]C[6]O[6]H)(SC)(H)2	C(SC)(H)3	101.5000	0.000	1	101.5000	0.000	1	101.6625	0.053	2	100.6196	2.620	134	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-2:S-2:H-1:H-1:	S(CCHH)2	C(CCHN)(SC)(H)2	C(CC)(SC)(H)2	S(CCHH)2	C(CCHN)(SC)(H)2	C(CC)(SC)(H)2	101.2430	0.000	1	101.2430	0.000	1	101.2430	0.000	1	101.3013	0.946	3	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	2:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	O-2:S-2:H-1:H-1:	S(CCHH)(CHHO)	C(CHHN)(SC)(H)2	C(OH)(SC)(H)2	S(CCHH)(CHHO)	C(CHHN)(SC)(H)2	C(OH)(SC)(H)2	101.3305	1.374	2	101.3305	1.888	2	101.3305	1.888	2	101.3013	0.946	3	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	3:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	S(CCHH)2	C(CCHH)(SC)(H)2	C(COO)(SC)(H)2	S(CCHH)2	C(CCHH)(SC)(H)2	C(COO)(SC)(H)2	102.9160	0.000	1	102.9160	0.000	1	101.7539	1.311	8	101.7409	3.435	30	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	3:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	S(CCHH)2	C(CCHN)(SC)(H)2	C(CCH)(SC)(H)2	S(CCHH)2	C(CCHN)(SC)(H)2	C(CCH)(SC)(H)2	101.2625	1.182	2	101.2625	1.396	2	101.7539	1.311	8	101.7409	3.435	30	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	3:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	S(CCHH)2	C(CHHN)(SC)(H)2	C(COO)(SC)(H)2	S(CCHH)2	C(CHHN)(SC)(H)2	C(COO)(SC)(H)2	103.7410	0.000	1	103.7410	0.000	1	101.7539	1.311	8	101.7409	3.435	30	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	3:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	S(CCHH)2	C(CHHS)(SC)(H)2	C(CCO)(SC)(H)2	S(CCHH)2	C(CHHS)(SC)(H)2	C(CCO)(SC)(H)2	101.5170	0.612	2	101.5170	0.375	2	101.7539	1.311	8	101.7409	3.435	30	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	3:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	S(CCHH)2	C(CZrOO)(SC)(H)2	C(COO)(SC)(H)2	S(CCHH)2	C(CZrOO)(SC)(H)2	C(COO)(SC)(H)2	100.9075	0.278	2	100.9075	0.077	2	101.7539	1.311	8	101.7409	3.435	30	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	3:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	N-3:S-2:H-1:H-1:	S(CCHH)(CHHN)	C(CHHS)(SC)(H)2	C(NCC)(SC)(H)2	S(CCHH)(CHHN)	C(CHHS)(SC)(H)2	C(NCC)(SC)(H)2	101.3129	2.196	16	101.3129	4.822	16	101.3181	4.521	17	101.7409	3.435	30	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	3:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	N-3:S-2:H-1:H-1:	S(CCHH)(CHHN)	C(CHHS)(SC)(H)2	C(NCO)(SC)(H)2	S(CCHH)(CHHN)	C(CHHS)(SC)(H)2	C(NCO)(SC)(H)2	101.4010	0.000	1	101.4010	0.000	1	101.3181	4.521	17	101.7409	3.435	30	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	3:2:1:1:	C-4:C-4:	C[3x6]-4:S-2:H-1:H-1:	C[6a]-3:S-2:H-1:H-1:	S(CC[3x6]HH)(CC[6a]HH)	C(C[3x6]C[6,6]3)(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	S(CC[3x6]HH)(CC[6a]HH)	C(C[3x6]C[6,6]3)(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	103.7065	0.818	2	103.7065	0.669	2	103.7065	0.669	2	101.7409	3.435	30	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	3:2:1:1:	C-4:C-4:	C[5]-4:S-2:H-1:H-1:	C-3:S-2:H-1:H-1:	S(CC[5]HH)(CCHH)	C(C[5]C[5]N[5]H)(SC)(H)2	C(COO)(SC)(H)2	S(CC[5]HH)(CCHH)	C(C[5]C[5]N[5]H)(SC)(H)2	C(COO)(SC)(H)2	103.5580	0.000	1	103.5580	0.000	1	103.5580	0.000	1	101.7409	3.435	30	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	3:2:1:1:	C-4:C-4:	C[5]-4:S-2:H-1:H-1:	C[6a]-3:S-2:H-1:H-1:	S(CC[6a]HH)(CC[5]HH)	C(C[5]C[5,5]N[5]C)(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[5]HH)	C(C[5]C[5,5]N[5]C)(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	101.2970	0.000	1	101.2970	0.000	1	101.2970	0.000	1	101.7409	3.435	30	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	3:2:1:1:	C-4:C-4:	C[6]-4:S-2:H-1:H-1:	C[6a]-3:S-2:H-1:H-1:	S(CC[6a]HH)(CC[6]HH)	C(C[6]C[6]O[6]H)(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[6]HH)	C(C[6]C[6]O[6]H)(SC)(H)2	C(C[6a]C[6a]2)(SC)(H)2	103.5210	0.000	1	103.5210	0.000	1	103.5210	0.000	1	101.7409	3.435	30	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CCHH)(SC)(H)2	C(CCHH)(SC)(H)2	S(CCHH)2	C(CCHH)(SC)(H)2	C(CCHH)(SC)(H)2	102.0484	2.716	13	102.0484	7.378	13	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CCHH)(SC)(H)2	C(CCSS)(SC)(H)2	S(CCHH)2	C(CCHH)(SC)(H)2	C(CCSS)(SC)(H)2	100.4004	0.723	4	100.4004	0.523	4	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CCHH)(SC)(H)2	C(CH3)(SC)(H)2	S(CCHH)2	C(CCHH)(SC)(H)2	C(CH3)(SC)(H)2	100.4925	0.264	2	100.4925	0.070	2	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CCHH)(SC)(H)2	C(CHHN)(SC)(H)2	S(CCHH)2	C(CCHH)(SC)(H)2	C(CHHN)(SC)(H)2	101.4943	1.159	18	101.4943	1.344	18	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CCHH)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)2	C(CCHH)(SC)(H)2	C(CHHS)(SC)(H)2	101.5003	1.551	18	101.5003	2.404	18	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CCHN)(SC)(H)2	C(CCHN)(SC)(H)2	S(CCHH)2	C(CCHN)(SC)(H)2	C(CCHN)(SC)(H)2	105.5990	0.000	1	105.5990	0.000	1	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CC[5]HN)(SC)(H)2	C(CC[5]HN)(SC)(H)2	S(CCHH)2	C(CC[5]HN)(SC)(H)2	C(CC[5]HN)(SC)(H)2	98.0005	0.000	1	98.0005	0.000	1	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CC[5a]C[6a]S)(SC)(H)2	C(CCHH)(SC)(H)2	S(CCHH)2	C(CC[5a]C[6a]S)(SC)(H)2	C(CCHH)(SC)(H)2	101.3205	0.391	2	101.3205	0.153	2	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CC[5a]HH)(SC)(H)2	C(CC[5a]HH)(SC)(H)2	S(CCHH)2	C(CC[5a]HH)(SC)(H)2	C(CC[5a]HH)(SC)(H)2	100.4670	0.000	1	100.4670	0.000	1	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CC[6a]HH)(SC)(H)2	C(CHHN)(SC)(H)2	S(CCHH)2	C(CC[6a]HH)(SC)(H)2	C(CHHN)(SC)(H)2	104.1673	0.549	3	104.1673	0.301	3	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CClHH)(SC)(H)2	C(CH3)(SC)(H)2	S(CCHH)2	C(CClHH)(SC)(H)2	C(CH3)(SC)(H)2	100.6680	0.000	1	100.6680	0.000	1	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CCo2C)(SC)(H)2	C(CHHO)(SC)(H)2	S(CCHH)2	C(CCo2C)(SC)(H)2	C(CHHO)(SC)(H)2	102.1835	0.422	2	102.1835	0.178	2	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CCo2C)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)2	C(CCo2C)(SC)(H)2	C(CHHS)(SC)(H)2	99.2482	0.853	2	99.2482	0.728	2	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CHHN)(SC)(H)2	C(CH3)(SC)(H)2	S(CCHH)2	C(CHHN)(SC)(H)2	C(CH3)(SC)(H)2	102.1648	1.163	5	102.1648	1.353	5	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CHHN)(SC)(H)2	C(CHHN)(SC)(H)2	S(CCHH)2	C(CHHN)(SC)(H)2	C(CHHN)(SC)(H)2	101.8826	3.023	2	101.8826	9.137	2	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CHHN)(SC)(H)2	C(CHHO)(SC)(H)2	S(CCHH)2	C(CHHN)(SC)(H)2	C(CHHO)(SC)(H)2	102.8812	1.185	15	102.8812	1.404	15	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CHHN)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)2	C(CHHN)(SC)(H)2	C(CHHS)(SC)(H)2	102.7606	1.968	21	102.7606	3.875	21	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CHHO)(SC)(H)2	C(CHHO)(SC)(H)2	S(CCHH)2	C(CHHO)(SC)(H)2	C(CHHO)(SC)(H)2	103.0772	1.401	12	103.0772	1.963	12	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CHHO)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)2	C(CHHO)(SC)(H)2	C(CHHS)(SC)(H)2	101.0321	1.739	12	101.0321	3.024	12	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CHHP)(SC)(H)2	C(CF3)(SC)(H)2	S(CCHH)2	C(CHHP)(SC)(H)2	C(CF3)(SC)(H)2	101.0255	0.018	2	101.0255	0.000	2	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CHHP)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)2	C(CHHP)(SC)(H)2	C(CHHS)(SC)(H)2	102.1635	2.866	8	102.1635	8.216	8	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CHHS)(SC)(H)2	C(CH3)(SC)(H)2	S(CCHH)2	C(CHHS)(SC)(H)2	C(CH3)(SC)(H)2	101.7640	1.075	3	101.7640	1.155	3	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)2	C(CHHS)(SC)(H)2	C(CHHS)(SC)(H)2	102.1793	1.598	51	102.1793	2.555	51	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CN[5]HH)(SC)(H)2	C(CH3)(SC)(H)2	S(CCHH)2	C(CN[5]HH)(SC)(H)2	C(CH3)(SC)(H)2	102.4153	2.439	4	102.4153	5.950	4	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CN[5]HH)(SC)(H)2	C(CN[5]HH)(SC)(H)2	S(CCHH)2	C(CN[5]HH)(SC)(H)2	C(CN[5]HH)(SC)(H)2	101.5125	1.933	2	101.5125	3.735	2	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CN[5a]HH)(SC)(H)2	C(CHHS)(SC)(H)2	S(CCHH)2	C(CN[5a]HH)(SC)(H)2	C(CHHS)(SC)(H)2	101.8930	0.000	1	101.8930	0.000	1	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)2	C(CN[6]HH)(SC)(H)2	C(CHHO)(SC)(H)2	S(CCHH)2	C(CN[6]HH)(SC)(H)2	C(CHHO)(SC)(H)2	102.3840	0.000	1	102.3840	0.000	1	102.0469	3.264	207	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C[5]-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[5]HH)(CCHH)	C(C[5]C[5]O[5]H)(SC)(H)2	C(CHHS)(SC)(H)2	S(CC[5]HH)(CCHH)	C(C[5]C[5]O[5]H)(SC)(H)2	C(CHHS)(SC)(H)2	103.3330	0.000	1	103.3330	0.000	1	103.3330	0.000	1	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C[6]-4:S-2:H-1:H-1:	C-4:S-2:H-1:H-1:	S(CC[6]HH)(CCHH)	C(C[6]N[6]2H)(SC)(H)2	C(CF3)(SC)(H)2	S(CC[6]HH)(CCHH)	C(C[6]N[6]2H)(SC)(H)2	C(CF3)(SC)(H)2	101.8810	0.000	1	101.8810	0.000	1	101.8810	0.000	1	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	Si-4:S-2:H-1:H-1:	Si-4:S-2:H-1:H-1:	S(CSiHH)2	C(SiC3)(SC)(H)2	C(SiC3)(SC)(H)2	S(CSiHH)2	C(SiC3)(SC)(H)2	C(SiC3)(SC)(H)2	105.3365	0.255	2	105.3365	0.065	2	104.3537	2.930	3	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	Si-4:S-2:H-1:H-1:	Si-4:S-2:H-1:H-1:	S(CSiHH)2	C(SiSiCC)(SC)(H)2	C(SiSiCC)(SC)(H)2	S(CSiHH)2	C(SiSiCC)(SC)(H)2	C(SiSiCC)(SC)(H)2	102.3880	0.000	1	102.3880	0.000	1	104.3537	2.930	3	102.0848	3.297	212	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:2:2:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:S-2:S-2:H-1:	S(CCHH)(CCHS)	C(CCHH)(SC)(H)2	C(CHHO)(SC)2(H)	S(CCHH)(CCHS)	C(CCHH)(SC)(H)2	C(CHHO)(SC)2(H)	102.1155	0.189	2	102.1155	0.036	2	102.1155	0.036	2	102.1155	0.036	2	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:4:2:1:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:C-4:S-2:H-1:	S(CCCH)(CCHH)	C(CN[5]HH)(SC)(H)2	C(CH3)2(SC)(H)	S(CCCH)(CCHH)	C(CN[5]HH)(SC)(H)2	C(CH3)2(SC)(H)	101.6400	0.000	1	101.6400	0.000	1	101.6400	0.000	1	101.6400	0.000	1	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:4:2:2:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:C-4:S-2:S-2:	S(CCCS)(CCHH)	C(CCHH)(SC)(H)2	C(CH3)2(SC)2	S(CCCS)(CCHH)	C(CCHH)(SC)(H)2	C(CH3)2(SC)2	103.4465	1.320	2	103.4465	1.743	2	104.0627	0.642	6	104.0627	0.642	6	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:4:2:2:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:C-4:S-2:S-2:	S(CCCS)(CCHH)	C(CCHH)(SC)(H)2	C(CHHS)2(SC)2	S(CCCS)(CCHH)	C(CCHH)(SC)(H)2	C(CHHS)2(SC)2	104.3708	0.332	4	104.3708	0.110	4	104.0627	0.642	6	104.0627	0.642	6	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:4:4:2:	C-4:C-4:	B-4:S-2:H-1:H-1:	C-4:C-4:C-4:S-2:	S(CBHH)(CC3)	C(BC[6a]CC)(SC)(H)2	C(CH3)3(SC)	S(CBHH)(CC3)	C(BC[6a]CC)(SC)(H)2	C(CH3)3(SC)	105.2520	0.826	4	105.2520	0.683	4	105.2520	0.683	4	104.6811	0.811	9	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:4:4:2:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:C-4:C-4:S-2:	S(CCHH)(CC3)	C(CCHO)(SC)(H)2	C(CH3)3(SC)	S(CCHH)(CC3)	C(CCHO)(SC)(H)2	C(CH3)3(SC)	104.0303	0.632	3	104.0303	0.400	3	104.2244	0.524	5	104.6811	0.811	9	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:4:4:2:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:C-4:C-4:S-2:	S(CCHH)(CC3)	C(CC[4]HN)(SC)(H)2	C(CH3)3(SC)	S(CCHH)(CC3)	C(CC[4]HN)(SC)(H)2	C(CH3)3(SC)	103.8040	0.000	1	103.8040	0.000	1	104.2244	0.524	5	104.6811	0.811	9	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:1:1:	4:4:4:2:	C-4:C-4:	C-4:S-2:H-1:H-1:	C-4:C-4:C-4:S-2:	S(CCHH)(CC3)	C(CN[5]CH)(SC)(H)2	C(CH3)3(SC)	S(CCHH)(CC3)	C(CN[5]CH)(SC)(H)2	C(CH3)3(SC)	105.2270	0.000	1	105.2270	0.000	1	104.2244	0.524	5	104.6811	0.811	9	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:2:2:1:	2:1:1:1:	C-4:C-4:	N-4:C-2:S-2:H-1:	S-2:H-1:H-1:H-1:	S(CCHN)(CH3)	C(NC3)(CC)(SC)(H)	C(SC)(H)3	S(CCHN)(CH3)	C(NC3)(CC)(SC)(H)	C(SC)(H)3	105.4970	0.000	1	105.4970	0.000	1	105.4970	0.000	1	105.4970	0.000	1	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:3:2:1:	2:1:1:1:	C-4:C-4:	C-4:C-3:S-2:H-1:	S-2:F-1:F-1:F-1:	S(CCCH)(CF3)	C(CC[6a]HH)(COO)(SC)(H)	C(SC)(F)3	S(CCCH)(CF3)	C(CC[6a]HH)(COO)(SC)(H)	C(SC)(F)3	99.0333	0.000	1	99.0333	0.000	1	99.0333	0.000	1	100.5767	4.764	2	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:3:2:1:	2:1:1:1:	C-4:C-4:	C-4:C-3:S-2:H-1:	S-2:H-1:H-1:H-1:	S(CCCH)(CH3)	C(CCHH)(CCN)(SC)(H)	C(SC)(H)3	S(CCCH)(CH3)	C(CCHH)(CCN)(SC)(H)	C(SC)(H)3	102.1200	0.000	1	102.1200	0.000	1	102.1200	0.000	1	100.5767	4.764	2	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:3:2:1:	4:2:1:1:	C-4:C-4:	C-4:C-3:S-2:H-1:	C-4:S-2:H-1:H-1:	S(CCCH)(CCHH)	C(CCHH)(COO)(SC)(H)	C(CCHO)(SC)(H)2	S(CCCH)(CCHH)	C(CCHH)(COO)(SC)(H)	C(CCHO)(SC)(H)2	101.3827	1.126	3	101.3827	1.268	3	101.3827	1.268	3	101.5883	4.037	5	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:3:2:1:	4:2:1:1:	C-4:C-4:	C[6]-4:C-3:S-2:H-1:	C-4:S-2:H-1:H-1:	S(CC[6]CH)(CCHH)	C(C[6]C[6]N[6]H)(CCS)(SC)(H)	C(CCHH)(SC)(H)2	S(CC[6]CH)(CCHH)	C(C[6]C[6]N[6]H)(CCS)(SC)(H)	C(CCHH)(SC)(H)2	99.3185	0.000	1	99.3185	0.000	1	99.3185	0.000	1	101.5883	4.037	5	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:3:2:1:	4:2:1:1:	C-4:C-4:	S-4:C-3:S-2:H-1:	C-4:S-2:H-1:H-1:	S(CCHH)(CCHS)	C(SC[6a]OO)(CC[6a]O)(SC)(H)	C(CCHH)(SC)(H)2	S(CCHH)(CCHS)	C(SC[6a]OO)(CC[6a]O)(SC)(H)	C(CCHH)(SC)(H)2	104.4750	0.000	1	104.4750	0.000	1	104.4750	0.000	1	101.5883	4.037	5	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:3:2:2:	4:2:1:1:	C-4:C-4:	Si-4:C-3:O-2:S-2:	C-4:S-2:H-1:H-1:	S(CSiCO)(CCHH)	C(SiC[6a]2C)(COO)(OH)(SC)	C(CCHH)(SC)(H)2	S(CSiCO)(CCHH)	C(SiC[6a]2C)(COO)(OH)(SC)	C(CCHH)(SC)(H)2	102.5070	0.000	1	102.5070	0.000	1	102.5070	0.000	1	102.5070	0.000	1	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:4:2:1:	2:1:1:1:	C-4:C-4:	C-4:C-4:S-2:H-1:	S-2:F-1:F-1:F-1:	S(CCCH)(CF3)	C(CC[6a]CF)(CCHH)(SC)(H)	C(SC)(F)3	S(CCCH)(CF3)	C(CC[6a]CF)(CCHH)(SC)(H)	C(SC)(F)3	100.6790	0.000	1	100.6790	0.000	1	100.6790	0.000	1	100.3135	0.267	2	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:4:2:1:	2:1:1:1:	C-4:C-4:	C[5]-4:C-4:S-2:H-1:	S-2:F-1:F-1:F-1:	S(CC[5]CH)(CF3)	C(C[5]C[5]N[5]H)(CH3)(SC)(H)	C(SC)(F)3	S(CC[5]CH)(CF3)	C(C[5]C[5]N[5]H)(CH3)(SC)(H)	C(SC)(F)3	99.9481	0.000	1	99.9481	0.000	1	99.9481	0.000	1	100.3135	0.267	2	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:4:2:1:	3:2:1:1:	C-4:C-4:	C-4:C-4:S-2:H-1:	C-3:S-2:H-1:H-1:	S(CCCH)(CCHH)	C(CCHO)(CHHN)(SC)(H)	C(COO)(SC)(H)2	S(CCCH)(CCHH)	C(CCHO)(CHHN)(SC)(H)	C(COO)(SC)(H)2	103.4510	0.000	1	103.4510	0.000	1	103.4510	0.000	1	104.2470	5.162	3	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:4:2:1:	3:2:1:1:	C-4:C-4:	C-4:C-4:S-2:S-1:	C-3:S-2:H-1:H-1:	S(CCCS)(CCHH)	C(CCCF)(CH3)(SC)(S)	C(CHH)(SC)(H)2	S(CCCS)(CCHH)	C(CCCF)(CH3)(SC)(S)	C(CHH)(SC)(H)2	106.8100	0.000	1	106.8100	0.000	1	106.8100	0.000	1	104.2470	5.162	3	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:4:2:1:	3:2:1:1:	C-4:C-4:	C[5]-4:C-4:S-2:H-1:	C[6a]-3:S-2:H-1:H-1:	S(CC[6a]HH)(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHH)(SC)(H)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHH)(SC)(H)	C(C[6a]C[6a]2)(SC)(H)2	102.4800	0.000	1	102.4800	0.000	1	102.4800	0.000	1	104.2470	5.162	3	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:4:2:1:	4:2:1:1:	C-4:C-4:	C-4:C-4:S-2:H-1:	C-4:S-2:H-1:H-1:	S(CCCH)(CCHH)	C(CCHH)2(SC)(H)	C(CCHO)(SC)(H)2	S(CCCH)(CCHH)	C(CCHH)2(SC)(H)	C(CCHO)(SC)(H)2	103.8800	0.000	1	103.8800	0.000	1	103.8800	0.000	1	103.8800	0.000	1	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:4:4:2:	2:1:1:1:	C-4:C-4:	C[6]-4:C-4:C-4:S-2:	S-2:F-1:F-1:F-1:	S(CC[6]CC)(CF3)	C(C[6]C[6]2H)(CH3)2(SC)	C(SC)(F)3	S(CC[6]CC)(CF3)	C(C[6]C[6]2H)(CH3)2(SC)	C(SC)(F)3	106.2100	0.000	1	106.2100	0.000	1	106.2100	0.000	1	106.2100	0.000	1	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:4:4:2:	3:2:1:1:	C-4:C-4:	C-4:C-4:C-4:S-2:	C-3:S-2:H-1:H-1:	S(CCHH)(CC3)	C(CHHN)(CH3)2(SC)	C(COO)(SC)(H)2	S(CCHH)(CC3)	C(CHHN)(CH3)2(SC)	C(COO)(SC)(H)2	106.7265	0.049	2	106.7265	0.002	2	106.7265	0.002	2	106.7265	0.002	2	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:4:4:2:	4:2:1:1:	C-4:C-4:	C-4:C-4:C-4:S-2:	C-4:S-2:H-1:H-1:	S(CCHH)(CC3)	C(CCo2C)(CH3)2(SC)	C(CCHH)(SC)(H)2	S(CCHH)(CC3)	C(CCo2C)(CH3)2(SC)	C(CCHH)(SC)(H)2	103.1315	0.917	4	103.1315	0.840	4	103.4747	1.355	6	103.4747	1.355	6	101.7994	3.585	785	101.7994	3.585	785
909	490	490	0:SP3_SP3_SP3	S	C	C	4:4:	4:4:4:2:	4:2:1:1:	C-4:C-4:	C-4:C-4:C-4:S-2:	C-4:S-2:H-1:H-1:	S(CCHH)(CC3)	C(CCo2C)(CH3)2(SC)	C(CHHS)(SC)(H)2	S(CCHH)(CC3)	C(CCo2C)(CH3)2(SC)	C(CHHS)(SC)(H)2	104.1610	1.686	2	104.1610	2.842	2	103.4747	1.355	6	103.4747	1.355	6	101.7994	3.585	785	101.7994	3.585	785
909	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:	2:1:1:1:	3:3:2:	N[5]-3:C-4:	S-2:F-1:F-1:H-1:	C[5]-3:C[5]-3:S-2:	S(N[5]C[5]2)(CFFH)	C(SN[5])(F)2(H)	N[5](C[5]C[5,6a]O)2(SC)	S(N[5]C[5]2)(CFFH)	C(SN[5])(F)2(H)	N[5](C[5]C[5,6a]O)2(SC){2|C<3>}	98.5565	0.000	1	98.5565	0.000	1	98.5565	0.000	1	98.5565	0.000	1	102.1429	10.952	5	102.1429	10.952	5
909	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:	2:4:3:1:	3:3:2:	N[5]-3:C-4:	S-2:C-4:C-3:H-1:	C[5]-3:C[5]-3:S-2:	S(N[5]C[5]2)(CCCH)	C(SN[5])(CCHN)(CCH)(H)	N[5](C[5]C[5,6a]O)2(SC)	S(N[5]C[5]2)(CCCH)	C(SN[5])(CCHN)(CCH)(H)	N[5](C[5]C[5,6a]O)2(SC){2|C<3>}	100.4320	0.000	1	100.4320	0.000	1	100.4320	0.000	1	100.4320	0.000	1	102.1429	10.952	5	102.1429	10.952	5
909	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:	2:4:4:1:	4:3:2:	N[5]-3:C-4:	S-2:C-4:C-4:H-1:	C[5]-4:C[5]-3:S-2:	S(N[5]C[5]2)(CCCH)	C(SN[5])(CH3)2(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC)	S(N[5]C[5]2)(CCCH)	C(SN[5])(CH3)2(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC){2|C<3>}	102.0740	0.000	1	102.0740	0.000	1	102.0740	0.000	1	102.0740	0.000	1	102.1429	10.952	5	102.1429	10.952	5
909	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:	3:3:3:2:	3:3:2:	N[5]-3:C-4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[5]-3:C[5]-3:S-2:	S(N[5]C[5]2)(CC[6a]3)	C(C[6a]C[6a]2)3(SN[5])	N[5](C[5]C[5,6a]O)2(SC)	S(N[5]C[5]2)(CC[6a]3)	C(C[6a]C[6a]2)3(SN[5])	N[5](C[5]C[5,6a]O)2(SC){2|C<3>}	107.4350	0.000	1	107.4350	0.000	1	107.4350	0.000	1	107.4350	0.000	1	102.1429	10.952	5	102.1429	10.952	5
909	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:	4:2:1:1:	3:3:2:	N[5]-3:C-4:	C-4:S-2:Cl-1:Cl-1:	C[5]-3:C[5]-3:S-2:	S(N[5]C[5]2)(CCl2C)	C(CCl2H)(SN[5])(Cl)2	N[5](C[5]C[5,6]O)2(SC)	S(N[5]C[5]2)(CCl2C)	C(CCl2H)(SN[5])(Cl)2	N[5](C[5]C[5,6]O)2(SC){2|C<4>,2|H<1>}	102.2170	0.000	1	102.2170	0.000	1	102.2170	0.000	1	102.2170	0.000	1	102.1429	10.952	5	102.1429	10.952	5
909	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:	2:1:1:1:	4:4:2:	N[5]-3:C-4:	S-2:F-1:F-1:F-1:	C[5,5,6]-4:S[5]-4:S-2:	S(N[5]C[5,5,6]S[5])(CF3)	C(SN[5])(F)3	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC)	S(N[5]C[5,5,6]S[5])(CF3)	C(SN[5])(F)3	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC){2|Cl<1>,2|H<1>,3|C<4>}	106.0470	0.000	1	101.8145	9.219	4	101.8145	9.219	4	101.8145	9.219	4	101.8145	9.219	4	101.8145	9.219	4
909	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:	2:1:1:1:	4:4:2:	N[5]-3:C-4:	S-2:F-1:F-1:F-1:	C[5,5,6]-4:S[5]-4:S-2:	S(N[5]C[5,5,6]S[5])(CF3)	C(SN[5])(F)3	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC)	S(N[5]C[5,5,6]S[5])(CF3)	C(SN[5])(F)3	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC){2|H<1>,2|O<2>,3|C<4>}	101.1750	0.448	2	101.8145	9.219	4	101.8145	9.219	4	101.8145	9.219	4	101.8145	9.219	4	101.8145	9.219	4
909	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:	2:1:1:1:	4:4:2:	N[5]-3:C-4:	S-2:F-1:F-1:F-1:	C[5,5,6]-4:S[5]-4:S-2:	S(N[5]C[5,5,6]S[5])(CF3)	C(SN[5])(F)3	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC)	S(N[5]C[5,5,6]S[5])(CF3)	C(SN[5])(F)3	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC){3|C<4>,4|H<1>}	98.8609	0.000	1	101.8145	9.219	4	101.8145	9.219	4	101.8145	9.219	4	101.8145	9.219	4	101.8145	9.219	4
909	490	610	0:SP3_SP3_SP3	S	C	B	4:4:	4:2:1:1:	2:2:2:2:	C-4:B-4:	C-4:S-2:H-1:H-1:	C-2:C-2:C-2:S-2:	S(CCHH)(BC3)	C(CH3)(SB)(H)2	B(CN)3(SC)	S(CCHH)(BC3)	C(CH3)(SB)(H)2	B(CN)3(SC)	101.3770	0.000	1	101.3770	0.000	1	101.3770	0.000	1	101.3770	0.000	1	103.5139	11.624	14	103.5139	11.624	14
909	490	610	0:SP3_SP3_SP3	S	C	B	4:4:	4:2:1:1:	3:2:2:2:	B-4:C-4:	C-4:S-2:H-1:H-1:	C[5]-3:C-2:C-2:S-2:	S(BC[5]CC)(CCHH)	C(CH3)(SB)(H)2	B(C[5]N[5]2)(CN)2(SC)	S(BC[5]CC)(CCHH)	C(CH3)(SB)(H)2	B(C[5]N[5]2)(CN)2(SC)	102.9440	0.000	1	102.9440	0.000	1	102.9440	0.000	1	103.0185	11.180	11	103.5139	11.624	14	103.5139	11.624	14
909	490	610	0:SP3_SP3_SP3	S	C	B	4:4:	4:2:1:1:	3:2:2:2:	B-4:C-4:	C-4:S-2:H-1:H-1:	C[5]-3:C-2:S-2:S-2:	S(BC[5]CS)(CCHH)	C(CH3)(SB)(H)2	B(C[5]N[5]2)(CN)(SC)2	S(BC[5]CS)(CCHH)	C(CH3)(SB)(H)2	B(C[5]N[5]2)(CN)(SC)2	103.7523	2.482	4	103.7523	6.159	4	103.7523	6.159	4	103.0185	11.180	11	103.5139	11.624	14	103.5139	11.624	14
909	490	610	0:SP3_SP3_SP3	S	C	B	4:4:	4:2:1:1:	3:2:2:2:	B-4:C-4:	C-4:S-2:H-1:H-1:	C[5]-3:S-2:S-2:S-2:	S(BC[5]SS)(CCHH)	C(CH3)(SB)(H)2	B(C[5]N[5]2)(SC)3	S(BC[5]SS)(CCHH)	C(CH3)(SB)(H)2	B(C[5]N[5]2)(SC)3	102.5418	4.238	6	102.5418	17.960	6	102.5418	17.960	6	103.0185	11.180	11	103.5139	11.624	14	103.5139	11.624	14
909	490	610	0:SP3_SP3_SP3	S	C	B	4:4:	4:4:2:1:	3:3:3:2:	B-4:C-4:	C-4:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	S(BC[6a]3)(CCCH)	C(CH3)2(SB)(H)	B(C[6a]C[6a]2)3(SC)	S(BC[6a]3)(CCCH)	C(CH3)2(SB)(H)	B(C[6a]C[6a]2)3(SC)	106.0250	0.000	1	106.0250	0.000	1	106.0250	0.000	1	106.0250	0.000	1	103.5139	11.624	14	103.5139	11.624	14
909	490	610	0:SP3_SP3_SP3	S	C	B	4:4:	4:4:4:2:	4:2:1:1:	B-4:C-4:	C-4:C-4:C-4:S-2:	N-4:S-2:H-1:H-1:	S(BHHN)(CC3)	C(CH3)3(SB)	B(NC3)(SC)(H)2	S(BHHN)(CC3)	C(CH3)3(SB)	B(NC3)(SC)(H)2	108.5880	0.000	1	108.5880	0.000	1	108.5880	0.000	1	108.5880	0.000	1	103.5139	11.624	14	103.5139	11.624	14
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC){1|C<3>,1|N<2>,1|N<3>}	102.3150	0.076	2	102.3102	0.315	30	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC){1|C<3>,1|N<2>,1|S<2>}	102.1420	0.782	5	102.3102	0.315	30	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC){1|C<3>,1|N<3>,1|O<2>}	102.3347	0.631	3	102.3102	0.315	30	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC){1|C<3>,1|N<3>,1|S<2>}	102.3428	0.578	12	102.3102	0.315	30	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC){1|C<3>,1|O<2>,1|S<2>}	102.7265	0.378	2	102.3102	0.315	30	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC){1|C<3>,2|N<3>}	102.1922	0.610	5	102.3102	0.315	30	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC){1|Cl<1>,1|C<3>,1|N<3>}	102.4350	0.000	1	102.3102	0.315	30	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(SC){1|C<3>,1|N<2>,1|N<3>}	101.7950	0.000	1	102.0438	0.570	5	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(SC){1|N<3>,2|C<3>}	102.6020	1.052	2	102.0438	0.570	5	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(SC){1|O<2>,2|C<3>}	101.8470	0.000	1	102.0438	0.570	5	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(SC){3|C<3>}	101.3730	0.000	1	102.0438	0.570	5	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])(N[6a]N[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])(N[6a]N[6a])(SC){1|C<3>,1|H<1>}	102.6150	0.000	1	102.3705	0.983	4	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])(N[6a]N[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])(N[6a]N[6a])(SC){2|C<3>}	102.2890	1.197	3	102.3705	0.983	4	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC){1|C<3>,1|C<4>,1|O<2>}	101.2900	0.000	1	102.1474	0.418	43	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC){1|C<3>,1|H<1>,1|N<3>}	102.0982	0.789	5	102.1474	0.418	43	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC){1|C<3>,1|N<2>,1|N<3>}	103.1300	0.000	1	102.1474	0.418	43	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC){1|C<3>,1|N<2>,1|O<2>}	101.7100	0.000	1	102.1474	0.418	43	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC){1|C<3>,1|N<3>,1|O<2>}	102.2700	0.842	4	102.1474	0.418	43	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|N<3>}	101.7100	0.000	1	102.1474	0.418	43	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|O<2>}	101.8124	0.600	8	102.1474	0.418	43	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|S<2>}	101.7040	0.000	1	102.1474	0.418	43	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC){1|Cl<1>,1|C<3>,1|N<2>}	102.8460	0.000	1	102.1474	0.418	43	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC){1|Cl<1>,1|C<3>,1|N<3>}	101.9537	0.635	4	102.1474	0.418	43	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC){1|H<1>,1|N<2>,1|N<3>}	102.2690	0.000	1	102.1474	0.418	43	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC){1|H<1>,2|C<3>}	102.5192	0.841	6	102.1474	0.418	43	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC){1|N<2>,2|S<2>}	102.3020	0.000	1	102.1474	0.418	43	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a])2(SC){2|Cl<1>,1|C<3>}	102.2973	0.323	8	102.1474	0.418	43	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]N[5a,6a])(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]N[5a,6a])(N[6a]C[6a])(SC){1|S<2>,2|C<3>}	100.6290	0.000	1	100.6290	0.000	1	102.1925	0.428	83	102.1925	0.428	83	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(SC){1|N<3>,2|C<3>}	102.0880	0.000	1	102.0880	0.000	1	101.5064	0.827	5	101.2607	1.253	30	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	102.4330	0.000	1	102.1775	0.131	2	101.5064	0.827	5	101.2607	1.253	30	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(SC){1|N<3>,2|C<3>}	101.9220	0.000	1	102.1775	0.131	2	101.5064	0.827	5	101.2607	1.253	30	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]Br)(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]Br)(SC){3|C<3>}	100.3370	0.000	1	100.3370	0.000	1	101.5064	0.827	5	101.2607	1.253	30	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(SC){1|O<2>,2|C<3>}	100.7520	0.000	1	100.7520	0.000	1	101.5064	0.827	5	101.2607	1.253	30	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-3:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a]C)(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a]C)(SC){1|C<3>,1|N<3>,1|O<1>}	100.9180	0.771	13	100.9180	0.595	13	100.9565	0.729	22	101.2607	1.253	30	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-3:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(SC){1|C<3>,1|N<3>,1|O<1>}	101.5175	0.125	2	101.5175	0.016	2	100.9565	0.729	22	101.2607	1.253	30	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-3:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a]S)(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a]S)(SC){1|C<3>,1|O<1>,1|S<2>}	99.1414	0.000	1	99.1414	0.000	1	100.9565	0.729	22	101.2607	1.253	30	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-3:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6,6a])(N[6a]C[6a]C)(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6,6a])(N[6a]C[6a]C)(SC){1|C<3>,1|N<3>,1|O<1>}	99.5990	0.000	1	99.5990	0.000	1	100.9565	0.729	22	101.2607	1.253	30	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-3:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(SC){1|C<3>,1|N<3>,1|O<1>}	101.4535	0.598	4	101.4535	0.357	4	100.9565	0.729	22	101.2607	1.253	30	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-2:N[6a]-3:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]H)(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]H)(SC){1|C<3>,1|N<2>,1|O<1>}	101.5190	0.000	1	101.5190	0.000	1	100.9565	0.729	22	101.2607	1.253	30	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	2:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	S[6a]-2:C[6a]-3:S-2:	S(C[6a]C[6a]S[6a])(CH3)	C(SC[6a])(H)3	C[6a](S[6a]C[5a,6a])(C[6a]S[6a]S)(SC)	S(C[6a]C[6a]S[6a])(CH3)	C(SC[6a])(H)3	C[6a](S[6a]C[5a,6a])(C[6a]S[6a]S)(SC){2|C<3>}	103.0827	1.647	3	103.0827	2.712	3	103.0827	2.712	3	101.2607	1.253	30	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5,6a]-3:N[6a]-2:S-2:	S(C[6a]C[5,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5,6a]C[5,6a]2)(N[6a]N[6a])(SC)	S(C[6a]C[5,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5,6a]C[5,6a]2)(N[6a]N[6a])(SC){4|C<3>}	102.2337	0.726	3	102.2337	0.527	3	102.2337	0.527	3	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:N[6a]-2:S-2:	S(C[6a]C[5a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(SC)	S(C[6a]C[5a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(SC){1|H<1>,1|N<3>,1|S<2>,2|N<2>}	102.1874	0.707	16	102.2908	0.651	17	102.1311	0.749	20	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:N[6a]-2:S-2:	S(C[6a]C[5a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(SC)	S(C[6a]C[5a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(SC){1|N<3>,2|H<1>,2|N<2>}	103.9440	0.000	1	102.2908	0.651	17	102.1311	0.749	20	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:N[6a]-2:S-2:	S(C[6a]C[5a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(SC)	S(C[6a]C[5a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(SC){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	101.6160	0.000	1	101.6210	0.000	2	102.1311	0.749	20	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:N[6a]-2:S-2:	S(C[6a]C[5a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(SC)	S(C[6a]C[5a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(SC){1|C<3>,1|N<2>,1|N<3>,1|S<2>}	101.6260	0.000	1	101.6210	0.000	2	102.1311	0.749	20	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:N[6a]-2:S-2:	S(C[6a]C[5a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5a,6a]N[5a,6a]N[5a])(N[6a]C[6a])(SC)	S(C[6a]C[5a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5a,6a]N[5a,6a]N[5a])(N[6a]C[6a])(SC){1|N<2>,1|S<2>,2|C<3>}	100.4370	0.000	1	100.4370	0.000	1	102.1311	0.749	20	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a,6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]2)(N[6a]C[6a,6a])(SC)	S(C[6a]C[6a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]2)(N[6a]C[6a,6a])(SC){5|C<3>}	101.0290	0.140	3	101.0290	0.020	3	101.2554	0.228	5	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a,6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC)	S(C[6a]C[6a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	102.0890	0.000	1	101.5950	0.488	2	101.2554	0.228	5	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a,6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC)	S(C[6a]C[6a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC){1|H<1>,1|N<2>,3|C<3>}	101.1010	0.000	1	101.5950	0.488	2	101.2554	0.228	5	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]2)(N[6a]N[6a])(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]2)(N[6a]N[6a])(SC){1|H<1>,3|C<3>}	102.2483	0.263	3	102.2483	0.069	3	101.9002	0.730	26	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,1|H<1>,1|N<2>}	100.6430	0.000	1	101.7630	0.729	16	101.9002	0.730	26	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	101.4407	1.238	3	101.7630	0.729	16	101.9002	0.730	26	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,2|N<3>}	101.5523	0.258	3	101.7630	0.729	16	101.9002	0.730	26	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<4>,1|N<3>,1|O<1>}	103.2880	0.000	1	101.7630	0.729	16	101.9002	0.730	26	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|N<2>,2|C<3>}	100.4890	0.000	1	101.7630	0.729	16	101.9002	0.730	26	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|N<3>,2|C<3>}	102.4450	0.472	2	101.7630	0.729	16	101.9002	0.730	26	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|O<1>,2|N<3>}	101.8945	0.421	4	101.7630	0.729	16	101.9002	0.730	26	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|S<2>,2|C<3>}	102.3410	0.000	1	101.7630	0.729	16	101.9002	0.730	26	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a,6a])(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a,6a])(SC){1|H<1>,4|C<3>}	101.7933	0.326	3	101.7933	0.106	3	101.9002	0.730	26	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,1|N<2>,1|N<3>}	103.6420	0.000	1	102.8663	0.708	3	101.9002	0.730	26	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|S<2>,2|C<3>}	102.9850	0.000	1	102.8663	0.708	3	101.9002	0.730	26	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){3|C<3>}	101.9720	0.000	1	102.8663	0.708	3	101.9002	0.730	26	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]N)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]N)(N[6a]C[6a])(SC){1|C<3>,1|N<2>,1|N<3>}	100.4720	0.000	1	100.4720	0.000	1	101.9002	0.730	26	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a,6a]-3:N[6a]-2:S-2:	S(C[6a]N[5a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(SC)	S(C[6a]N[5a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(SC){1|C<3>,1|H<1>,2|N<2>}	99.7762	0.000	1	99.7762	0.000	1	99.7762	0.000	1	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a,6a]-3:N[6a]-2:S-2:	S(C[6a]N[6a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC)	S(C[6a]N[6a,6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	99.0358	0.000	1	99.0358	0.000	1	99.0358	0.000	1	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-3:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a]C)(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,1|N<2>,1|O<1>}	99.9285	0.000	1	100.8599	0.354	7	100.7499	0.578	11	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-3:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a]C)(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,1|N<3>,1|O<1>}	101.0152	0.471	6	100.8599	0.354	7	100.7499	0.578	11	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-3:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,1|N<3>,1|O<1>}	102.0890	0.000	1	102.0890	0.000	1	100.7499	0.578	11	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-3:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a]N)(N[6a]N[6a])(SC)	S(C[6a]N[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a]N)(N[6a]N[6a])(SC){1|C<3>,1|O<1>}	100.0467	0.384	3	100.0467	0.148	3	100.7499	0.578	11	101.6726	1.023	67	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:Cl-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:S-2:	S(C[6a]C[5,6a]C[6a])(CClHH)	C(SC[6a])(Cl)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[5a,6a]C)(SC)	S(C[6a]C[5,6a]C[6a])(CClHH)	C(SC[6a])(Cl)(H)2	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[5a,6a]C)(SC){1|O<2>,2|H<1>,3|C<3>}	100.8410	0.000	1	100.8410	0.000	1	100.8410	0.000	1	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:F-1:F-1:F-1:	C[6,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6,6a]C[6a])(CF3)	C(SC[6a])(F)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC)	S(C[6a]C[6,6a]C[6a])(CF3)	C(SC[6a])(F)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC){1|H<1>,1|O<1>,3|C<3>}	102.2692	0.391	4	102.2692	0.153	4	102.2692	0.153	4	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:F-1:F-1:F-1:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CF3)	C(SC[6a])(F)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC)	S(C[6a]C[6a,6a]C[6a])(CF3)	C(SC[6a])(F)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC){1|H<1>,5|C<3>}	97.9236	0.296	2	97.9236	0.088	2	97.9236	0.088	2	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC)	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC){4|C<3>}	99.4468	0.000	1	99.4468	0.000	1	99.6332	1.069	23	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SC)	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SC){2|C<3>}	99.2436	0.524	2	99.2436	0.274	2	99.6332	1.069	23	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){1|C<4>,1|H<1>,3|C<3>}	99.7874	1.848	2	99.4981	1.958	3	99.6332	1.069	23	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){1|H<1>,1|O<2>,3|C<3>}	98.9194	0.000	1	99.4981	1.958	3	99.6332	1.069	23	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(SC)	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(SC){1|C<3>,1|H<1>}	100.7828	1.489	4	100.7828	2.217	4	99.6332	1.069	23	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|H<1>,1|N<3>}	98.5487	0.000	1	99.3777	0.601	11	99.6332	1.069	23	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	99.5297	0.718	8	99.3777	0.601	11	99.6332	1.069	23	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a]H)2(SC){1|Ir<6>,1|C<3>,1|H<1>}	99.1843	1.209	2	99.3777	0.601	11	99.6332	1.069	23	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(SC)	S(C[6a]C[6a]2)(CF3)	C(SC[6a])(F)3	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(SC){4|C<3>}	99.4247	0.427	2	99.4247	0.182	2	99.6332	1.069	23	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:S-2:	S(C[6a]C[5,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]C[5,6a]S)(SC)	S(C[6a]C[5,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]C[5,6a]S)(SC){1|C<4>,2|H<1>,3|C<3>}	102.4932	2.479	30	102.4932	6.147	30	102.4670	5.964	31	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:S-2:	S(C[6a]C[5,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[5a,6a]C)(SC)	S(C[6a]C[5,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[5a,6a]C)(SC){1|O<2>,2|H<1>,3|C<3>}	101.6810	0.000	1	101.6810	0.000	1	102.4670	5.964	31	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[5a,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(SC)	S(C[6a]C[5a,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(SC){1|C<3>,1|C<4>,1|N<3>,2|N<2>}	101.9150	0.000	1	101.9150	0.000	1	101.3430	0.654	2	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[5a,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(SC)	S(C[6a]C[5a,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(SC){1|H<1>,3|C<3>}	100.7710	0.000	1	100.7710	0.000	1	101.3430	0.654	2	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC)	S(C[6a]C[6,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC){1|O<1>,2|C<3>,2|N<3>}	102.8270	0.000	1	102.8270	0.000	1	101.5584	0.538	5	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]S)(SC)	S(C[6a]C[6,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]S)(SC){1|H<1>,1|O<2>,1|S<2>,2|C<3>}	101.1290	0.272	2	101.1290	0.074	2	101.5584	0.538	5	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]O)(SC)	S(C[6a]C[6,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]O)(SC){1|C<3>,1|C<4>,1|N<3>,1|S<2>}	101.3535	0.132	2	101.3535	0.017	2	101.5584	0.538	5	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:S-2:	S(C[6a]C[6a,6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC)	S(C[6a]C[6a,6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC){2|H<1>,5|C<3>}	100.6995	0.704	4	100.6995	0.495	4	100.6995	0.495	4	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SC){1|H<1>,1|S<2>,3|C<3>}	103.6612	0.384	6	103.6612	0.147	6	103.1225	1.829	12	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|H<1>,1|O<2>,3|C<3>}	104.1830	0.000	1	103.6398	0.244	4	103.1225	1.829	12	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|H<1>,4|C<3>}	103.0100	0.000	1	103.6398	0.244	4	103.1225	1.829	12	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	103.6830	0.192	2	103.6398	0.244	4	103.1225	1.829	12	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC)	S(C[6a]C[6a,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC){1|H<1>,1|O<2>,3|C<3>}	99.5275	0.000	1	99.5275	0.000	1	103.1225	1.829	12	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]C)(SC)	S(C[6a]C[6a,6a]C[6a])(CH3)	C(SC[6a])(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]C)(SC){1|H<1>,3|C<3>}	101.4160	0.000	1	101.4160	0.000	1	103.1225	1.829	12	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[5,6,6a]O)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[5,6,6a]O)(C[6a]C[6a]S)(SC){1|C<3>,1|C<4>,1|O<2>}	103.9045	0.978	2	103.9045	0.956	2	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	104.4760	0.000	1	104.4760	0.000	1	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(SC){1|N<2>,2|C<3>}	104.4770	0.000	1	104.4770	0.000	1	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	102.6200	0.000	1	102.6200	0.000	1	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(SC){1|N<2>,1|O<1>,1|S<2>,2|N<3>}	98.9838	0.000	1	98.9838	0.000	1	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC){1|N<2>,2|C<3>,2|H<1>}	104.2880	0.675	2	104.2880	0.455	2	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]O)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]O)(SC){1|C<3>,1|N<3>,1|S<2>}	100.3085	0.930	2	100.3085	0.864	2	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC){5|C<3>}	103.9590	0.000	2	103.9590	0.000	2	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	102.9300	0.000	1	103.2697	0.979	3	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	103.4395	1.336	2	103.2697	0.979	3	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(SC){1|H<1>,2|C<3>}	103.5717	0.406	6	103.5717	0.165	6	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(SC){2|C<3>}	103.4620	0.464	2	103.4620	0.215	2	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a,6a]Se)(C[6a]N[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a,6a]Se)(C[6a]N[6a]H)(SC){2|C<3>}	103.2510	0.000	1	103.2510	0.000	1	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){1|N<3>,4|C<3>}	104.1990	0.000	1	104.2392	0.122	8	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	104.2450	0.376	7	104.2392	0.122	8	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]2)2(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]2)2(SC){2|H<1>,5|C<3>}	100.9650	0.000	1	100.9650	0.000	1	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|C<4>,1|H<1>}	103.3830	0.000	1	103.4451	1.185	40	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|O<1>,1|O<2>}	103.6280	0.000	1	103.4451	1.185	40	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	103.4455	1.234	31	103.4451	1.185	40	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>}	103.6380	0.232	2	103.4451	1.185	40	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	103.2013	0.273	3	103.4451	1.185	40	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|N<3>,2|C<3>}	103.5515	0.132	2	103.4451	1.185	40	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(SC){1|O<1>,2|N<3>}	104.4980	0.000	1	104.4980	0.000	1	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	100.2026	0.501	2	100.2026	0.251	2	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC){1|S<2>,2|C<3>}	100.9657	2.040	4	100.9657	4.162	4	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)2(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,1|C<4>,1|H<1>}	100.3910	0.000	1	104.7390	14.885	6	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)2(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,1|N<3>,1|O<1>}	106.7460	0.000	1	104.7390	14.885	6	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)2(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,1|O<1>,1|O<2>}	108.7145	0.896	2	104.7390	14.885	6	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)2(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)2(SC){1|N<3>,2|C<3>}	100.6410	0.000	1	104.7390	14.885	6	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)2(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]C)2(SC){1|O<1>,2|N<3>}	103.2270	0.000	1	104.7390	14.885	6	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,1|H<1>,1|O<2>}	104.0760	0.000	1	102.9279	1.429	50	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,1|H<1>,1|S<2>}	102.4430	0.371	2	102.9279	1.429	50	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	102.9241	1.217	47	102.9279	1.429	50	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	102.4803	0.250	3	102.7348	0.344	5	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<4>,2|C<3>}	103.1165	0.875	2	102.7348	0.344	5	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC){1|C<3>,2|H<1>}	103.0664	0.825	10	103.0664	0.680	10	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|Br<1>,1|C<3>,1|H<1>}	104.3460	0.000	1	103.4297	0.739	3	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|H<1>,1|S<3>}	103.3020	0.000	1	103.4297	0.739	3	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	102.6410	0.000	1	103.4297	0.739	3	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(SC){3|C<3>}	102.8000	0.000	1	102.8000	0.000	1	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(SC){1|Cl<1>,1|C<4>,1|N<2>}	102.1590	0.000	1	102.1590	0.000	1	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|C<4>,1|H<1>}	104.0810	0.000	1	103.6875	0.930	195	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|H<1>,1|N<2>}	103.8950	0.557	2	103.6875	0.930	195	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|H<1>,1|N<3>}	103.8767	0.787	7	103.6875	0.930	195	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|C<4>}	102.8759	1.965	4	103.6875	0.930	195	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.7017	0.963	172	103.6875	0.930	195	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|S<3>}	102.6680	0.000	1	103.6875	0.930	195	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC){1|C<4>,1|H<1>,1|N<2>}	103.3407	0.638	4	103.6875	0.930	195	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC){1|H<1>,2|C<3>}	104.0605	0.088	2	103.6875	0.930	195	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|C<3>}	103.8550	0.123	2	103.6875	0.930	195	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC){1|N<2>,2|C<3>,2|H<1>}	104.4120	0.000	1	103.7440	0.420	5	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	103.5770	0.612	4	103.7440	0.420	5	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]Cl)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]Cl)(SC){1|C<3>,1|H<1>,1|I<1>,2|N<2>}	101.5530	0.000	1	101.5530	0.000	1	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC){1|N<2>,2|C<3>,2|H<1>}	103.6165	0.811	2	103.6165	0.658	2	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC){1|B<4>,2|C<3>,2|H<1>}	102.9670	0.000	1	103.2823	0.198	3	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>,2|H<1>}	103.4400	0.496	2	103.2823	0.198	3	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(SC){1|C<3>,1|H<1>}	101.2212	0.560	4	101.2212	0.314	4	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	102.6495	2.140	2	102.6495	4.581	2	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]P)(SC)	S(C[6a]C[6a]2)(CH3)	C(SC[6a])(H)3	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]P)(SC){1|C<3>,2|H<1>}	103.0433	1.192	4	103.0433	1.420	4	103.4181	1.566	372	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC){1|O<1>,6|C<3>}	101.8100	0.000	1	101.8100	0.000	1	102.6950	1.566	2	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:H-1:H-1:H-1:	N[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(SC)	S(C[6a]C[6a]N[6a])(CH3)	C(SC[6a])(H)3	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(SC){1|O<1>,2|C<3>}	103.5800	0.000	1	103.5800	0.000	1	102.6950	1.566	2	103.0600	2.710	458	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:2:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:O-2:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CHHO)	C(SC[6a])(OC)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CHHO)	C(SC[6a])(OC)(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|N<3>}	102.1920	0.000	1	102.1920	0.000	1	102.1920	0.000	1	101.4335	1.151	2	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:2:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:S-2:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CHHS)	C(SC[6a])2(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CHHS)	C(SC[6a])2(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|N<3>}	100.6750	0.000	1	100.6750	0.000	1	100.6750	0.000	1	101.4335	1.151	2	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:2:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CHHS)	C(SC[6a])(SC[6])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CHHS)	C(SC[6a])(SC[6])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	105.5070	0.000	1	105.5070	0.000	1	105.5070	0.000	1	105.5070	0.000	1	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:2:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CC)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC){1|N<2>,2|C<3>,2|H<1>}	99.2530	0.000	1	99.2530	0.000	1	99.2530	0.000	1	102.3569	4.059	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:2:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CC)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CC)(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.6035	2.104	2	102.6035	4.425	2	102.6035	4.425	2	102.3569	4.059	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:2:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:N-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CHHN)	C(SC[6a])(NC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	S(C[6a]C[6a]2)(CHHN)	C(SC[6a])(NC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	101.9390	0.000	1	101.9390	0.000	1	101.9390	0.000	1	102.3569	4.059	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:2:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CHHS)	C(SC[6a])(SC[6])(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC)	S(C[6a]C[6a,6a]C[6a])(CHHS)	C(SC[6a])(SC[6])(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC){1|H<1>,4|C<3>}	103.1630	0.000	1	103.1630	0.000	1	103.1630	0.000	1	102.3569	4.059	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:2:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CHHS)	C(SC[5a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CHHS)	C(SC[5a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	100.5970	0.000	1	100.5970	0.000	1	102.4877	4.372	17	102.3569	4.059	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:2:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CHHS)	C(SC[6a])(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CHHS)	C(SC[6a])(SC[6])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|H<1>}	104.4477	0.939	3	104.4477	0.882	3	102.4877	4.372	17	102.3569	4.059	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:2:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CHHS)	C(SC[6a])2(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CHHS)	C(SC[6a])2(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	103.2040	0.000	1	103.2040	0.000	1	102.4877	4.372	17	102.3569	4.059	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:2:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CHHS)	C(SC[6a])2(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(SC)	S(C[6a]C[6a]2)(CHHS)	C(SC[6a])2(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(SC){2|C<3>}	102.1145	1.315	2	102.1145	1.728	2	102.4877	4.372	17	102.3569	4.059	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:2:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CHHS)	C(SC[6a])2(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	S(C[6a]C[6a]2)(CHHS)	C(SC[6a])2(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|C<4>}	100.7967	1.066	4	100.7967	1.137	4	102.4877	4.372	17	102.3569	4.059	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:2:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CHHS)	C(SC[6a])2(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CHHS)	C(SC[6a])2(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	104.4740	0.489	2	104.4567	0.195	4	102.4877	4.372	17	102.3569	4.059	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:2:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CHHS)	C(SC[6a])2(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CHHS)	C(SC[6a])2(H)2	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|H<1>}	104.4395	0.588	2	104.4567	0.195	4	102.4877	4.372	17	102.3569	4.059	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:2:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CHHS)	C(SC[6a])2(H)2	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CHHS)	C(SC[6a])2(H)2	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	99.9519	2.601	2	99.9519	6.765	2	102.4877	4.372	17	102.3569	4.059	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCH)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCH)(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|H<1>}	102.4990	0.000	1	102.4990	0.000	1	102.2003	1.548	22	102.2003	1.548	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCO)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCO)(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|H<1>}	99.8693	0.000	1	99.8693	0.000	1	102.2003	1.548	22	102.2003	1.548	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CNO)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CNO)(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|C<4>}	100.5527	0.162	3	102.4841	1.707	15	102.2003	1.548	22	102.2003	1.548	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CNO)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CNO)(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|N<3>}	102.9669	0.946	12	102.4841	1.707	15	102.2003	1.548	22	102.2003	1.548	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(COO)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(COO)(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|H<1>}	102.0980	0.000	1	101.7554	0.225	5	102.2003	1.548	22	102.2003	1.548	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(COO)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(COO)(H)2	C[6a](N[6a]C[6a])2(SC){1|H<1>,2|C<3>}	101.6697	0.501	4	101.7554	0.225	5	102.2003	1.548	22	102.2003	1.548	22	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	2:3:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	N[6a]-2:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(COO)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(SC)	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(COO)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(SC){2|C<3>}	100.9670	0.000	1	100.9670	0.000	1	100.9670	0.000	1	100.9670	0.000	1	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CNO)(H)2	C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CNO)(H)2	C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(SC){1|C<3>,2|C<4>}	100.8662	1.352	3	100.8662	1.829	3	101.3427	1.770	7	102.1531	2.919	10	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CNO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CNO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	103.7550	0.000	1	103.7550	0.000	1	101.3427	1.770	7	102.1531	2.919	10	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	101.0265	0.373	2	101.0150	0.070	3	101.3427	1.770	7	102.1531	2.919	10	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<4>,2|C<3>}	100.9920	0.000	1	101.0150	0.070	3	101.3427	1.770	7	102.1531	2.919	10	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:S[6a]-2:S-2:	S(C[6a]C[6a]S[6a])(CCHH)	C(SC[6a])(CCH)(H)2	C[6a](C[6a]C[6a]N[5a])(S[6a]C[6a,6a])(SC)	S(C[6a]C[6a]S[6a])(CCHH)	C(SC[6a])(CCH)(H)2	C[6a](C[6a]C[6a]N[5a])(S[6a]C[6a,6a])(SC){1|N<2>,1|O<1>,3|C<3>}	104.1560	0.502	2	104.1560	0.252	2	104.0440	0.164	3	102.1531	2.919	10	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:S[6a]-2:S-2:	S(C[6a]C[6a]S[6a])(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a]N[5a])(S[6a]C[6a,6a])(SC)	S(C[6a]C[6a]S[6a])(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a]N[5a])(S[6a]C[6a,6a])(SC){1|N<2>,1|O<1>,3|C<3>}	103.8200	0.000	1	103.8200	0.000	1	104.0440	0.164	3	102.1531	2.919	10	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCFF)	C(SC[6a])(CNO)(F)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCFF)	C(SC[6a])(CNO)(F)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.0380	0.000	1	102.0380	0.000	1	102.0380	0.000	1	102.3832	2.596	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	100.2290	2.045	3	100.2290	4.181	3	102.3960	2.691	27	102.3832	2.596	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCH)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCH)(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.2880	1.624	2	102.2880	2.636	2	102.3960	2.691	27	102.3832	2.596	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CNO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CNO)(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC){1|Cl<1>,1|C<3>,1|H<1>}	102.5230	0.000	1	102.5230	0.000	1	102.3960	2.691	27	102.3832	2.596	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CNO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	98.0087	0.000	1	98.0087	0.000	1	102.3960	2.691	27	102.3832	2.596	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CNO)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CNO)(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.1580	0.000	1	103.1580	0.000	1	102.3960	2.691	27	102.3832	2.596	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]S)(SC){1|O<2>,2|C<3>}	103.0200	1.759	3	103.0200	3.094	3	102.3960	2.691	27	102.3832	2.596	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	103.3840	0.652	2	103.4027	0.214	3	102.3960	2.691	27	102.3832	2.596	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	103.4400	0.000	1	103.4027	0.214	3	102.3960	2.691	27	102.3832	2.596	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<2>,1|C<3>,1|H<1>}	103.7255	0.084	2	103.7255	0.007	2	102.3960	2.691	27	102.3832	2.596	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.7758	0.938	10	102.6381	1.001	11	102.3960	2.691	27	102.3832	2.596	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(COO)(H)2	C[6a](C[6a]C[6a]H)2(SC){2|Cl<1>,1|C<3>}	101.2610	0.000	1	102.6381	1.001	11	102.3960	2.691	27	102.3832	2.596	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:3:2:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-3:O-2:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHO)	C(SC[6a])(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHO)	C(SC[6a])(CNO)(OC)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.8900	0.000	1	102.8900	0.000	1	102.8900	0.000	1	102.8900	0.000	1	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](N[6a]C[6a])(N[6a]N[6a])(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](N[6a]C[6a])(N[6a]N[6a])(SC){2|C<3>}	102.6350	0.000	1	102.6350	0.000	1	102.8188	0.813	23	102.8188	0.813	23	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|C<4>}	101.5230	0.000	1	102.7414	0.944	8	102.8188	0.813	23	102.8188	0.813	23	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|H<1>}	103.4040	0.000	1	102.7414	0.944	8	102.8188	0.813	23	102.8188	0.813	23	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](N[6a]C[6a])2(SC){1|H<1>,2|C<3>}	103.0515	0.911	2	102.7414	0.944	8	102.8188	0.813	23	102.8188	0.813	23	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](N[6a]C[6a])2(SC){1|N<2>,2|S<2>}	101.2740	0.000	1	102.7414	0.944	8	102.8188	0.813	23	102.8188	0.813	23	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](N[6a]C[6a])2(SC){3|C<3>}	103.2090	0.652	3	102.7414	0.944	8	102.8188	0.813	23	102.8188	0.813	23	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHO)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHO)(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|H<1>}	102.0810	0.000	1	102.0810	0.000	1	102.8188	0.813	23	102.8188	0.813	23	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC){1|N<3>,2|C<3>}	102.5475	0.965	4	102.5475	0.931	4	102.8188	0.813	23	102.8188	0.813	23	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|C<4>}	102.5615	0.111	2	103.3246	1.355	5	102.8188	0.813	23	102.8188	0.813	23	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C[6a](N[6a]C[6a])2(SC){1|H<1>,2|C<3>}	103.8333	1.317	3	103.3246	1.355	5	102.8188	0.813	23	102.8188	0.813	23	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|H<1>}	102.6417	0.439	3	102.8432	0.291	4	102.8188	0.813	23	102.8188	0.813	23	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	2:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C[6a](N[6a]C[6a])2(SC){1|H<1>,2|C<3>}	103.4480	0.000	1	102.8432	0.291	4	102.8188	0.813	23	102.8188	0.813	23	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	2:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	N[6a]-2:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(SC)	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(SC){2|C<3>}	101.5250	0.000	1	101.5250	0.000	1	101.5250	0.000	1	104.1955	14.263	2	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	2:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	S[6a]-2:C[6a]-3:S-2:	S(C[6a]C[6a]S[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]C)(SC)	S(C[6a]C[6a]S[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]C)(SC){1|O<1>,2|C<3>}	106.8660	0.000	1	106.8660	0.000	1	106.8660	0.000	1	104.1955	14.263	2	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a,6a]-3:N[6a]-2:S-2:	S(C[6a]C[5a,6a]N[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(SC)	S(C[6a]C[5a,6a]N[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|N<2>,2|N<3>}	106.0940	0.000	1	106.0940	0.000	1	106.0940	0.000	1	103.0061	1.989	17	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	103.4950	0.631	2	103.4950	0.398	2	102.6121	1.112	9	103.0061	1.989	17	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(SC){1|C<3>,2|C<4>}	101.8220	0.000	1	101.8220	0.000	1	102.6121	1.112	9	103.0061	1.989	17	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(SC){1|H<1>,2|C<3>}	103.2630	0.000	1	103.2630	0.000	1	102.6121	1.112	9	103.0061	1.989	17	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CHHN)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CHHN)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	102.4843	1.587	3	102.4843	2.518	3	102.6121	1.112	9	103.0061	1.989	17	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CHHS)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CCHH)	C(SC[6a])(CHHS)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|H<1>,2|C<3>}	101.9905	0.185	2	101.9905	0.034	2	102.6121	1.112	9	103.0061	1.989	17	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:O[6a]-2:S-2:	S(C[6a]C[6a]O[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(SC)	S(C[6a]C[6a]O[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(SC){1|O<1>,2|C<3>}	102.7440	0.000	1	102.7440	0.000	1	102.7440	0.000	1	103.0061	1.989	17	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:S[6a]-2:S-2:	S(C[6a]C[6a]S[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[6a]N[5a])(S[6a]C[6a,6a])(SC)	S(C[6a]C[6a]S[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[6a]N[5a])(S[6a]C[6a,6a])(SC){1|N<2>,1|O<1>,3|C<3>}	104.2560	0.000	1	104.2560	0.000	1	104.5040	0.046	3	103.0061	1.989	17	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:S[6a]-2:S-2:	S(C[6a]C[6a]S[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a]C[6a]N[5a])(S[6a]C[6a,6a])(SC)	S(C[6a]C[6a]S[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a]C[6a]N[5a])(S[6a]C[6a,6a])(SC){1|N<2>,1|O<1>,3|C<3>}	104.6280	0.013	2	104.6280	0.000	2	104.5040	0.046	3	103.0061	1.989	17	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	N[6a]-3:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](N[6a]C[6a]C[5])(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](N[6a]C[6a]C[5])(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	101.2630	0.000	1	101.2630	0.000	1	101.7480	0.181	3	103.0061	1.989	17	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	N[6a]-3:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC){1|O<1>,2|C<3>}	101.9250	0.000	1	101.9250	0.000	1	101.7480	0.181	3	103.0061	1.989	17	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	N[6a]-3:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CHHO)(H)2	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CCHH)	C(SC[6a])(CHHO)(H)2	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|O<1>}	102.0560	0.000	1	102.0560	0.000	1	101.7480	0.181	3	103.0061	1.989	17	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6,6a]C[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6,6a]C[6,6a]N[6,6])(C[6a]C[6a]H)(SC)	S(C[6a]C[6,6a]C[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6,6a]C[6,6a]N[6,6])(C[6a]C[6a]H)(SC){1|C<3>,4|C<4>}	103.5385	0.203	2	103.5385	0.041	2	104.0127	0.474	4	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6,6a]C[6a])(CCHH)	C(SC[6a])(CHHO)(H)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(SC)	S(C[6a]C[6,6a]C[6a])(CCHH)	C(SC[6a])(CHHO)(H)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(SC){1|H<1>,1|N<3>,3|C<3>}	104.4870	0.693	2	104.4870	0.480	2	104.0127	0.474	4	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:S-2:	S(C[6a]C[6a,6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC)	S(C[6a]C[6a,6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC){2|H<1>,5|C<3>}	102.1560	0.000	1	102.1560	0.000	1	102.1560	0.000	1	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6,6a]H)(SC)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6,6a]H)(SC){1|H<1>,1|O<2>,3|C<3>}	104.2478	0.501	6	104.2478	0.251	6	104.2051	1.363	18	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC){1|H<1>,4|C<3>}	104.2845	0.332	2	104.2845	0.110	2	104.2051	1.363	18	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|H<1>,1|S<2>,3|C<3>}	101.5615	1.042	2	101.5615	1.085	2	104.2051	1.363	18	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6,6a]H)(SC)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6,6a]H)(SC){1|H<1>,1|O<2>,3|C<3>}	105.1395	0.844	4	105.1395	0.712	4	104.2051	1.363	18	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|Br<1>,1|H<1>,3|C<3>}	105.1050	0.000	1	105.1050	0.000	1	104.2051	1.363	18	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC){1|H<1>,4|C<3>}	104.1070	0.000	1	104.1070	0.000	1	104.2051	1.363	18	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|Br<1>,1|H<1>,3|C<3>}	104.3710	0.464	2	104.3710	0.215	2	104.2051	1.363	18	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CBHH)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CBHH)(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	106.1870	0.000	1	106.1870	0.000	1	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CC3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CC3)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,1|H<1>,1|O<2>}	101.3890	0.000	1	101.3890	0.000	1	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CC3)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CC3)(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.6817	0.397	3	103.6817	0.158	3	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.1343	0.796	3	102.1343	0.633	3	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCCO)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	102.1940	0.000	1	102.1940	0.000	1	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|N<3>}	104.5300	0.000	1	104.5300	0.000	1	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|N<3>}	104.2677	0.706	3	104.2677	0.498	3	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	103.1053	0.559	3	103.1053	0.312	3	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	103.4838	0.411	4	102.5560	1.716	7	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|Cl<1>,1|C<3>,1|H<1>}	101.3190	0.938	3	102.5560	1.716	7	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<2>,1|C<3>,1|H<1>}	103.6295	0.559	2	103.6295	0.313	2	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	104.4742	1.168	20	104.4742	1.365	20	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,1|H<1>,1|O<2>}	99.5896	0.000	1	99.5896	0.000	1	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHN)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CCHN)(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	105.9913	2.688	3	105.9913	7.224	3	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CF3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CF3)(H)2	C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(SC){1|C<2>,1|C<3>}	101.9310	0.167	2	101.9310	0.028	2	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CFeHH)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CFeHH)(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	105.9800	0.000	1	105.9800	0.000	1	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	104.0450	0.000	1	104.0450	0.000	1	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CH3)(H)2	C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(SC){1|C<3>,2|C<4>,3|H<1>}	101.5682	2.721	2	101.5682	7.402	2	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	103.5720	0.796	3	103.5720	0.634	3	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<2>,1|C<3>,1|H<1>}	103.2815	0.107	2	103.2815	0.011	2	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.4460	1.810	12	103.4460	3.277	12	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	102.2377	1.402	3	102.2377	1.966	3	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHP)(H)2	C[6a](C[6a]C[6a]F)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHP)(H)2	C[6a](C[6a]C[6a]F)2(SC){1|C<3>,2|F<1>}	103.3665	0.176	2	103.3665	0.031	2	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHP)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHP)(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.2853	1.315	7	103.1357	1.421	9	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHP)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHP)(H)2	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|C<3>}	102.6120	0.528	2	103.1357	1.421	9	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	103.5728	1.227	5	103.5728	1.505	5	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C[6a](C[6a]C[6a]C)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,2|H<1>}	103.7710	2.044	5	103.7710	4.177	5	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	102.9330	1.606	3	102.9330	2.579	3	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	104.4988	0.849	4	104.3945	0.464	6	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHHS)(H)2	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|H<1>}	104.1860	0.160	2	104.3945	0.464	6	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHOP)(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(SC[6a])(CHOP)(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.5530	0.000	1	103.5530	0.000	1	103.5738	2.444	106	103.6645	2.266	129	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:2:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:O-2:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHO)	C(SC[6a])(CCHO)(OC)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHO)	C(SC[6a])(CCHO)(OC)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.3210	0.000	1	102.3210	0.000	1	102.3210	0.000	1	102.3210	0.000	1	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:3:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	100.4570	0.000	1	100.4570	0.000	1	103.5482	4.430	9	103.5482	4.430	9	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:3:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	99.7226	0.000	1	99.7226	0.000	1	103.5482	4.430	9	103.5482	4.430	9	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:3:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHS)(COO)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHS)(COO)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	104.4780	0.000	1	104.4780	0.000	1	103.5482	4.430	9	103.5482	4.430	9	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:3:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)(CCO)(H)	C[6a](C[6a]C[6a]C)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)(CCO)(H)	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,2|H<1>}	104.6420	0.410	2	104.6420	0.168	2	103.5482	4.430	9	103.5482	4.430	9	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:3:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)(CCO)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.8580	0.000	1	102.8580	0.000	1	103.5482	4.430	9	103.5482	4.430	9	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:3:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)(CNO)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	105.0447	0.561	3	105.0447	0.315	3	103.5482	4.430	9	103.5482	4.430	9	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-4:C-4:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|H<1>,2|C<3>}	102.6090	0.000	1	102.6090	0.000	1	102.4705	0.038	2	102.4705	0.038	2	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:1:	3:2:2:	C[6a]-3:C-4:	S-2:C-4:C-4:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]I)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]I)(N[6a]C[6a])(SC){1|H<1>,2|C<3>}	102.3320	0.000	1	102.3320	0.000	1	102.4705	0.038	2	102.4705	0.038	2	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCCH)(CCHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCCH)(CCHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	105.5110	0.000	1	105.5110	0.000	1	103.4343	4.070	28	103.4343	4.070	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCCH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCCH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	101.8990	0.000	1	101.8990	0.000	1	103.4343	4.070	28	103.4343	4.070	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHH)(CCHN)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHH)(CCHN)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	100.9440	0.000	1	100.9440	0.000	1	103.4343	4.070	28	103.4343	4.070	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHH)2(H)	C[6a](C[6a]C[6a]F)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHH)2(H)	C[6a](C[6a]C[6a]F)2(SC){1|N<2>,2|F<1>}	101.5200	0.000	1	101.5200	0.000	1	103.4343	4.070	28	103.4343	4.070	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHN)(CHOP)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCHN)(CHOP)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	100.4640	0.000	1	100.4640	0.000	1	103.4343	4.070	28	103.4343	4.070	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCo2C)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CCo2C)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	105.7750	0.000	1	105.7750	0.000	1	103.4343	4.070	28	103.4343	4.070	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	102.5100	2.115	3	102.5100	4.475	3	103.4343	4.070	28	103.4343	4.070	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	101.5620	0.000	1	101.5620	0.000	1	103.4343	4.070	28	103.4343	4.070	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|Cl<1>,1|C<3>,1|C<4>}	104.7750	0.000	1	104.7750	0.000	1	103.4343	4.070	28	103.4343	4.070	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<2>,1|C<3>,1|H<1>}	106.3905	0.719	2	104.6857	2.065	12	103.4343	4.070	28	103.4343	4.070	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|C<4>,1|H<1>}	105.5000	0.000	1	104.6857	2.065	12	103.4343	4.070	28	103.4343	4.070	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|H<1>,1|N<3>}	104.9964	0.229	5	104.6857	2.065	12	103.4343	4.070	28	103.4343	4.070	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|H<1>,1|S<2>}	103.2412	1.492	4	104.6857	2.065	12	103.4343	4.070	28	103.4343	4.070	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:1:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCCH)	C(SC[6a])(CH3)2(H)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	101.9904	1.606	5	101.9904	2.580	5	103.4343	4.070	28	103.4343	4.070	28	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:3:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)2(CCO)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)2(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.4390	0.000	1	103.4390	0.000	1	103.3917	0.472	3	103.3917	0.472	3	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:3:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)2(COO)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)2(COO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.6820	0.000	1	102.6820	0.000	1	103.3917	0.472	3	103.3917	0.472	3	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:3:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CHHN)(CH3)(COO)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CHHN)(CH3)(COO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	104.0540	0.000	1	104.0540	0.000	1	103.3917	0.472	3	103.3917	0.472	3	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:4:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:C-4:	C[6a,6a]-3:C[6a,6a]-3:S-2:	S(C[6a]C[6a,6a]2)(CC3)	C(SC[6a])(CH3)3	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC)	S(C[6a]C[6a,6a]2)(CC3)	C(SC[6a])(CH3)3	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC){2|H<1>,5|C<3>}	105.1950	0.000	1	105.1950	0.000	1	105.1950	0.000	1	104.0031	2.071	16	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:4:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:C-4:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(CC3)	C(SC[6a])(CH3)3	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC)	S(C[6a]C[6a,6a]C[6a])(CC3)	C(SC[6a])(CH3)3	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC){1|H<1>,4|C<3>}	104.1072	1.197	5	104.1072	1.432	5	104.1072	1.432	5	104.0031	2.071	16	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:4:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CCHH)(CH3)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CCHH)(CH3)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	104.6675	2.232	4	104.6675	4.983	4	103.8318	2.618	10	104.0031	2.071	16	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:4:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){1|Cl<1>,1|H<1>,3|C<3>}	103.7530	0.000	1	103.7530	0.000	1	103.8318	2.618	10	104.0031	2.071	16	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:4:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	103.6370	0.000	1	103.6370	0.000	1	103.8318	2.618	10	104.0031	2.071	16	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:4:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)3	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)3	C[6a](C[6a]C[6a]H)2(SC){1|B<3>,1|C<3>,1|S<2>}	102.5250	0.000	1	103.0645	1.141	4	103.8318	2.618	10	104.0031	2.071	16	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:4:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)3	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)3	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.3940	1.703	2	103.0645	1.141	4	103.8318	2.618	10	104.0031	2.071	16	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	2:4:4:4:	3:3:2:	C[6a]-3:C-4:	S-2:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)3	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC3)	C(SC[6a])(CH3)3	C[6a](C[6a]C[6a]H)2(SC){1|Ru<6>,1|C<3>,1|H<1>}	102.9450	0.000	1	103.0645	1.141	4	103.8318	2.618	10	104.0031	2.071	16	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	2:2:2:	C[6a]-3:C-4:	C[5]-3:S-2:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CC[5]HH)	C(C[5]N[5]O[5])(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CC[5]HH)	C(C[5]N[5]O[5])(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|C<4>}	101.7030	0.000	1	101.7030	0.000	1	101.7030	0.000	1	102.2453	1.593	37	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	2:2:2:	C[6a]-3:C-4:	C[6]-3:S-2:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CC[6]HH)	C(C[6]C[6]2)(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CC[6]HH)	C(C[6]C[6]2)(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC){1|N<2>,2|S<2>}	102.5333	1.358	3	102.5333	1.843	3	102.5333	1.843	3	102.2453	1.593	37	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	2:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a,6a]C[6a])(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a,6a]C[6a])(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|H<1>}	103.1990	0.000	1	103.1990	0.000	1	102.2356	1.659	33	102.2453	1.593	37	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	2:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[5,6a])(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[5,6a])(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|O<2>}	101.0959	2.444	2	101.0959	5.973	2	102.2356	1.659	33	102.2453	1.593	37	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	2:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,1|C<4>,1|N<3>}	102.4893	0.856	3	102.7541	1.076	18	102.2356	1.659	33	102.2453	1.593	37	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	2:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,1|C<4>,1|S<2>}	101.1883	0.992	3	102.7541	1.076	18	102.2356	1.659	33	102.2453	1.593	37	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	2:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,1|N<3>,1|O<2>}	101.9960	0.000	1	102.7541	1.076	18	102.2356	1.659	33	102.2453	1.593	37	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	2:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|H<1>}	103.5977	0.101	4	102.7541	1.076	18	102.2356	1.659	33	102.2453	1.593	37	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	2:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|S<2>}	103.2480	0.000	1	102.7541	1.076	18	102.2356	1.659	33	102.2453	1.593	37	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	2:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC){1|H<1>,2|C<3>}	103.6253	0.501	3	102.7541	1.076	18	102.2356	1.659	33	102.2453	1.593	37	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	2:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[6a])2(SC){1|N<2>,2|S<2>}	102.6767	0.631	3	102.7541	1.076	18	102.2356	1.659	33	102.2453	1.593	37	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	2:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	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])2(SC)	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])2(SC){1|C<3>,2|H<1>}	102.5848	0.433	6	101.5674	1.374	12	102.2356	1.659	33	102.2453	1.593	37	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	2:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-2:N[6a]-2:S-2:	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])2(SC)	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])2(SC){1|N<2>,2|S<2>}	100.5500	0.593	6	101.5674	1.374	12	102.2356	1.659	33	102.2453	1.593	37	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C-3:S-2:H-1:H-1:	C[5a,6a]-3:N[6a]-2:S-2:	S(C[6a]C[5a,6a]N[6a])(CCHH)	C(CC[6a]O)(SC[6a])(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(SC)	S(C[6a]C[5a,6a]N[6a])(CCHH)	C(CC[6a]O)(SC[6a])(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(SC){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	100.6532	0.218	5	100.6532	0.047	5	100.6532	0.047	5	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C-3:S-2:H-1:H-1:	C[6a,6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a,6a]N[6a])(CCHH)	C(CC[6a]O)(SC[6a])(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC)	S(C[6a]C[6a,6a]N[6a])(CCHH)	C(CC[6a]O)(SC[6a])(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC){1|H<1>,4|C<3>}	100.0454	0.582	2	100.0454	0.339	2	100.0454	0.339	2	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C-3:S-2:H-1:H-1:	N[6a]-3:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(CC[5a]O)(SC[6a])(H)2	C[6a](N[6a]C[6a]C)(N[6a]N[6a])(SC)	S(C[6a]N[6a]2)(CCHH)	C(CC[5a]O)(SC[6a])(H)2	C[6a](N[6a]C[6a]C)(N[6a]N[6a])(SC){1|C<3>,1|O<1>}	100.0480	0.000	1	100.0480	0.000	1	100.0600	0.418	5	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C-3:S-2:H-1:H-1:	N[6a]-3:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(CC[5a]O)(SC[6a])(H)2	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CCHH)	C(CC[5a]O)(SC[6a])(H)2	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|O<1>}	100.9530	0.000	1	100.9530	0.000	1	100.0600	0.418	5	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C-3:S-2:H-1:H-1:	N[6a]-3:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(CC[5a]O)(SC[6a])(H)2	C[6a](N[6a]C[6a]N)(N[6a]N[6a])(SC)	S(C[6a]N[6a]2)(CCHH)	C(CC[5a]O)(SC[6a])(H)2	C[6a](N[6a]C[6a]N)(N[6a]N[6a])(SC){1|C<3>,1|O<1>}	100.0741	0.222	2	100.0741	0.049	2	100.0600	0.418	5	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C-3:S-2:H-1:H-1:	N[6a]-3:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CCHH)	C(CC[6a]O)(SC[6a])(H)2	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CCHH)	C(CC[6a]O)(SC[6a])(H)2	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|O<1>}	99.1510	0.000	1	99.1510	0.000	1	100.0600	0.418	5	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[5]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CC[5]HH)	C(C[5]C[5]N[5])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CC[5]HH)	C(C[5]C[5]N[5])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	101.3193	0.514	3	101.3193	0.264	3	101.3193	0.264	3	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[5a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CC[5a]HH)	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CC[5a]HH)	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	103.2890	0.000	1	103.2890	0.000	1	102.3165	1.892	2	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[5a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CC[5a]HH)	C(C[5a]N[5a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CC[5a]HH)	C(C[5a]N[5a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<4>,2|C<3>}	101.3440	0.000	1	101.3440	0.000	1	102.3165	1.892	2	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[5a,6a]-3:N[6a]-2:S-2:	S(C[6a]C[5a,6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(SC)	S(C[6a]C[5a,6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(SC){1|N<3>,2|H<1>,2|N<2>}	103.6250	0.000	1	103.6250	0.000	1	102.0070	2.069	3	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[5a,6a]-3:N[6a]-2:S-2:	S(C[6a]C[5a,6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(SC)	S(C[6a]C[5a,6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(SC){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	101.5230	0.000	1	101.1980	0.211	2	102.0070	2.069	3	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[5a,6a]-3:N[6a]-2:S-2:	S(C[6a]C[5a,6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(SC)	S(C[6a]C[5a,6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(SC){1|C<3>,1|N<2>,2|N<3>}	100.8730	0.000	1	101.1980	0.211	2	102.0070	2.069	3	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:N[6a]-2:S-2:	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,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC)	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,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC){1|H<1>,1|N<2>,3|C<3>}	100.6030	0.000	1	100.6030	0.000	1	100.6030	0.000	1	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	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)(N[6a]C[6a])(SC)	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)(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|N<2>}	102.8648	0.688	4	101.9087	1.493	18	102.3156	1.483	35	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	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)(N[6a]C[6a])(SC)	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)(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|N<3>}	101.8510	0.000	1	101.9087	1.493	18	102.3156	1.483	35	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	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)(N[6a]C[6a])(SC)	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)(N[6a]C[6a])(SC){1|C<3>,2|C<4>}	102.0130	1.473	8	101.9087	1.493	18	102.3156	1.483	35	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	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)(N[6a]C[6a])(SC)	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)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	100.9886	0.446	5	101.9087	1.493	18	102.3156	1.483	35	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	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)(N[6a]C[6a])(SC)	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)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	103.1855	1.063	4	103.2172	0.830	8	102.3156	1.483	35	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	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)(N[6a]C[6a])(SC)	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)(N[6a]C[6a])(SC){1|H<1>,1|N<2>,1|S<2>}	103.6990	0.942	2	103.2172	0.830	8	102.3156	1.483	35	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	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)(N[6a]C[6a])(SC)	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)(N[6a]C[6a])(SC){1|N<2>,2|S<2>}	102.7990	0.844	2	103.2172	0.830	8	102.3156	1.483	35	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	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]O)(N[6a]C[6a])(SC)	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]O)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	101.4920	0.000	1	101.4920	0.000	1	102.3156	1.483	35	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC){1|C<3>,1|H<1>}	100.3390	0.000	1	100.3390	0.000	1	102.3156	1.483	35	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	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])(SC)	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])(SC){1|C<3>,2|H<1>}	102.7314	0.812	7	102.7314	0.659	7	102.3156	1.483	35	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6a]-3:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|O<1>}	100.2290	0.000	1	100.2290	0.000	1	100.2290	0.000	1	101.7570	1.813	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-3:S-2:F-1:F-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCFF)	C(CC[5,6]O)(SC[6a])(F)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCFF)	C(CC[5,6]O)(SC[6a])(F)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	99.8146	0.000	1	99.8146	0.000	1	99.8146	0.000	1	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CC[5]O)(SC[6a])(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(CC[5]O)(SC[6a])(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	106.0495	0.094	2	106.0495	0.009	2	104.8102	3.832	11	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CC[5]O)(SC[6a])(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(CC[5]O)(SC[6a])(H)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	104.0350	0.000	1	104.0350	0.000	1	104.8102	3.832	11	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CC[5]O)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(CC[5]O)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|H<1>,1|O<2>}	105.0680	0.000	1	104.1878	3.428	6	104.8102	3.832	11	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CC[5]O)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(CC[5]O)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.7283	2.206	4	104.1878	3.428	6	104.8102	3.832	11	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CC[5]O)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(CC[5]O)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|Cl<1>,1|C<3>,1|H<1>}	105.1460	0.000	1	104.1878	3.428	6	104.8102	3.832	11	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CN[5]O)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(CN[5]O)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	108.3860	0.000	1	108.3860	0.000	1	104.8102	3.832	11	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CN[5]O)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(CN[5]O)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.2650	0.000	1	103.2650	0.000	1	104.8102	3.832	11	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[5a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	100.4300	0.000	1	102.9873	5.361	3	101.8784	7.705	7	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[5a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|H<1>}	104.2660	0.955	2	102.9873	5.361	3	101.8784	7.705	7	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[5a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	101.0467	3.112	4	101.0467	9.683	4	101.8784	7.705	7	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]2)(SC[6a])(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]2)(SC[6a])(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	104.0630	0.000	1	104.0630	0.000	1	103.6972	0.846	4	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]N[6])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]N[6])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.5753	1.086	3	103.5753	1.180	3	103.6972	0.846	4	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC)	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC){1|H<1>,1|O<1>,3|C<3>}	102.6580	0.000	1	102.6580	0.000	1	102.6580	0.000	1	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:S-2:	S(C[6a]C[6a,6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC)	S(C[6a]C[6a,6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	99.1940	0.000	1	99.1940	0.000	1	107.1333	47.308	3	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a,6a]-3:S-2:	S(C[6a]C[6a,6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])2(SC)	S(C[6a]C[6a,6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6a])(H)2	C[6a](C[6a,6a]C[6a,6a]N[6a])2(SC){5|C<3>}	111.1030	0.259	2	111.1030	0.067	2	107.1333	47.308	3	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-2:	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,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SC)	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,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SC){1|H<1>,3|C<3>}	102.3275	0.190	2	102.3275	0.036	2	102.3275	0.036	2	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a,6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a,6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	102.6420	0.000	1	102.6420	0.000	1	102.9408	4.091	82	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a,6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a,6a]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.8180	0.000	1	103.8180	0.000	1	102.9408	4.091	82	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	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]H)(SC)	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]H)(SC){1|H<1>,2|C<3>}	103.8030	0.000	1	103.8030	0.000	1	102.9408	4.091	82	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	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)(SC)	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)(SC){1|C<3>,2|H<1>}	103.8823	2.574	16	103.8823	6.623	16	102.9408	4.091	82	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	101.3640	0.846	2	101.3640	0.715	2	102.9408	4.091	82	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|F<1>}	103.0370	0.000	1	103.0370	0.000	1	102.9408	4.091	82	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	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)(SC)	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)(SC){1|C<3>,2|H<1>}	102.2525	1.707	12	102.2525	2.913	12	102.9408	4.091	82	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	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)(SC)	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)(SC){1|C<3>,1|H<1>,1|O<2>}	103.6310	0.894	2	103.6310	0.799	2	102.9408	4.091	82	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	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)(SC)	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)(SC){1|C<3>,2|H<1>}	99.1772	1.862	3	99.1772	3.466	3	102.9408	4.091	82	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	103.1137	1.700	25	103.0937	2.679	27	102.9408	4.091	82	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|N<2>,2|H<1>}	102.8440	0.458	2	103.0937	2.679	27	102.9408	4.091	82	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	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)(SC)	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)(SC){1|C<3>,2|H<1>}	99.8954	0.000	1	99.8954	0.000	1	102.9408	4.091	82	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	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,6a]H)(C[6a]C[6a]H)(SC)	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,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	102.7090	2.572	4	102.7090	6.613	4	102.9408	4.091	82	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	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]C)(C[6a]C[6a]H)(SC)	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]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	102.6020	0.914	2	102.6020	0.835	2	102.9408	4.091	82	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	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)(C[6a]C[6a]S)(SC)	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)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	104.3335	0.991	2	104.3335	0.981	2	102.9408	4.091	82	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	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)2(SC)	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)2(SC){1|C<3>,2|H<1>}	103.2926	1.593	7	103.2926	2.537	7	102.9408	4.091	82	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	N[5]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CN[5]HH)	C(N[5]C[5,6a]C[5])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CN[5]HH)	C(N[5]C[5,6a]C[5])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	101.6820	1.892	2	101.6820	3.580	2	101.3953	2.052	10	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	N[5]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CN[5]HH)	C(N[5]C[5]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CN[5]HH)	C(N[5]C[5]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	101.5680	0.000	1	101.5680	0.000	1	101.3953	2.052	10	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	N[5]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CN[5]HH)	C(N[5]C[5]N[5])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CN[5]HH)	C(N[5]C[5]N[5])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	101.2887	1.561	7	101.2887	2.436	7	101.3953	2.052	10	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	N[5a]-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CN[5a]HH)	C(N[5a]C[5a]N[5a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CN[5a]HH)	C(N[5a]C[5a]N[5a])(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	100.3554	1.494	2	100.3554	2.233	2	100.3554	2.233	2	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	S-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CHHS)	C(SC[6a]Cu)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CHHS)	C(SC[6a]Cu)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	103.0860	0.000	1	103.0860	0.000	1	103.9628	1.097	5	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	S-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CHHS)	C(SC[6a]Cu)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CHHS)	C(SC[6a]Cu)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	104.8745	0.831	2	104.8745	0.690	2	103.9628	1.097	5	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:1:1:	3:3:2:	C[6a]-3:C-4:	S-3:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CHHS)	C(SC[6a]Pd)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CHHS)	C(SC[6a]Pd)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.4895	0.906	2	103.4895	0.820	2	103.9628	1.097	5	103.0078	5.449	128	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:2:1:	3:3:2:	C[6a]-3:C-4:	C-3:S-2:O-2:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHO)	C(CC[6a]O)(SC[6a])(OC)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHO)	C(CC[6a]O)(SC[6a])(OC)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	101.8752	0.713	4	101.8752	0.509	4	101.8752	0.509	4	102.1325	1.122	8	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:2:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	102.3897	1.390	4	102.3897	1.933	4	102.3897	1.933	4	102.1325	1.122	8	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:2:2:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:S-2:S-2:	C[6a]-3:C[6a]-3:S-2:	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)2(SC)	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)2(SC){1|C<3>,2|H<1>}	104.8860	3.139	3	104.8860	9.853	3	104.8860	9.853	3	104.8860	9.853	3	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:3:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-3:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	101.8940	0.000	1	101.8940	0.000	1	101.8940	0.000	1	100.9090	1.940	2	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:3:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:N-3:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	99.9240	0.000	1	99.9240	0.000	1	99.9240	0.000	1	100.9090	1.940	2	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:1:	3:3:2:	C[6a]-3:C-4:	C-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]O)(SC[6a])(CH3)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]O)(SC[6a])(CH3)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.6690	0.000	1	102.6690	0.000	1	102.6690	0.000	1	102.1059	2.711	40	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[5a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5a]CH)	C(C[5a]C[5a]O[5a])(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CC[5a]CH)	C(C[5a]C[5a]O[5a])(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	102.4850	0.000	1	102.4850	0.000	1	101.8100	0.911	2	102.1059	2.711	40	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[5a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5a]CH)	C(C[5a]C[5a]S[5a])(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CC[5a]CH)	C(C[5a]C[5a]S[5a])(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	101.1350	0.000	1	101.1350	0.000	1	101.8100	0.911	2	102.1059	2.711	40	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	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)(C[6a]C[6a]N)(SC)	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)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	101.9020	0.467	2	101.9020	0.218	2	102.1066	2.898	37	102.1059	2.711	40	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	101.4320	0.168	2	101.4320	0.028	2	102.1066	2.898	37	102.1059	2.711	40	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	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)(C[6a]C[6a]N)(SC)	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)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	103.3980	0.708	9	103.3980	0.502	9	102.1066	2.898	37	102.1059	2.711	40	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	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)(C[6a]C[6a]S)(SC)	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)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	102.5480	0.000	1	102.5480	0.000	1	102.1066	2.898	37	102.1059	2.711	40	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	101.3570	1.127	2	101.3570	1.270	2	102.1066	2.898	37	102.1059	2.711	40	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	99.5683	3.394	4	99.5683	11.516	4	102.1066	2.898	37	102.1059	2.711	40	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	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)(C[6a]C[6a]N)(SC)	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)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	102.0347	0.862	10	102.0347	0.743	10	102.1066	2.898	37	102.1059	2.711	40	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	99.9291	0.000	1	99.9291	0.000	1	102.1066	2.898	37	102.1059	2.711	40	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	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)(SC)	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)(SC){1|C<3>,2|H<1>}	103.7710	0.000	1	103.7710	0.000	1	102.1066	2.898	37	102.1059	2.711	40	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	103.3480	0.000	1	103.3480	0.000	1	102.1066	2.898	37	102.1059	2.711	40	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,1|H<1>,1|O<2>}	102.1610	0.000	1	101.8133	0.094	3	102.1066	2.898	37	102.1059	2.711	40	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	101.6395	0.087	2	101.8133	0.094	3	102.1066	2.898	37	102.1059	2.711	40	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	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]H)2(SC)	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]H)2(SC){1|C<3>,2|H<1>}	104.3250	0.000	1	104.3250	0.000	1	102.1066	2.898	37	102.1059	2.711	40	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:2:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-4:C-2:	C[6a]-3:C[6a]-3:S-2:	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]H)2(SC)	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]H)2(SC){1|C<3>,2|H<1>}	101.8380	0.000	1	101.8380	0.000	1	101.8380	0.000	1	101.8380	0.000	1	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:3:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-4:C-3:	C[6a]-3:C[6a]-3:S-2:	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,6a]H)(C[6a]C[6a]H)(SC)	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,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	98.5620	0.000	1	98.5620	0.000	1	98.5620	0.000	1	100.7365	9.457	2	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:2:4:3:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:S-2:C-4:N-3:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	102.9110	0.000	1	102.9110	0.000	1	102.9110	0.000	1	100.7365	9.457	2	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:3:2:1:	2:2:2:	C[6a]-3:C-4:	N[5a]-3:C-3:S-2:H-1:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC[6a])(H)	C[6a](N[6a]C[6a])2(SC)	S(C[6a]N[6a]2)(CN[5a]CH)	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC[6a])(H)	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|C<4>}	100.3980	0.000	1	100.3980	0.000	1	100.3980	0.000	1	100.3980	0.000	1	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:3:2:1:	3:2:2:	C[6a]-3:C-4:	C[6a]-3:C-3:S-2:H-1:	C[6a,6a]-3:N[6a]-2:S-2:	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,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC)	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,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC){1|H<1>,4|C<3>}	102.7687	0.412	4	102.7687	0.170	4	102.7687	0.170	4	102.7687	0.170	4	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:3:2:1:	3:3:2:	C[6a]-3:C-4:	C[5a]-3:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	101.1500	0.000	1	101.1500	0.000	1	101.1500	0.000	1	100.9715	0.064	2	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:3:2:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	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]H)2(SC)	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]H)2(SC){1|C<3>,2|H<1>}	100.7930	0.000	1	100.7930	0.000	1	100.7930	0.000	1	100.9715	0.064	2	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:3:2:4:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:C-3:S-2:C-4:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	102.2330	0.000	1	102.2330	0.000	1	102.2330	0.000	1	102.2330	0.000	1	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:3:3:2:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[6a]3)	C(C[6a]C[6a]2)3(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CC[6a]3)	C(C[6a]C[6a]2)3(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	108.3920	0.000	1	108.3920	0.000	1	107.5627	0.767	3	107.5627	0.767	3	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:3:3:2:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	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)(C[6a]C[6a]N)(SC)	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)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	106.6470	0.000	1	106.6470	0.000	1	107.5627	0.767	3	107.5627	0.767	3	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:3:3:2:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|O<2>}	107.6490	0.000	1	107.6490	0.000	1	107.5627	0.767	3	107.5627	0.767	3	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:4:2:1:	3:3:2:	C[6a]-3:C-4:	C[5]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5]CH)	C(C[5]N[5]O[5])(CC[6a]CH)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[5]CH)	C(C[5]N[5]O[5])(CC[6a]CH)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	101.3070	0.000	1	101.3070	0.000	1	101.3070	0.000	1	104.6840	11.944	5	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:4:2:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	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]N[4])(C[6a]C[6a]H)(SC)	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]N[4])(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>,2|H<1>}	108.2260	0.035	2	108.2260	0.001	2	105.5282	11.173	4	104.6840	11.944	5	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:4:2:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	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]C)(C[6a]C[6a]H)(SC)	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]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	104.3150	0.000	1	104.3150	0.000	1	105.5282	11.173	4	104.6840	11.944	5	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:4:2:1:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	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]N[6])(C[6a]C[6a]H)(SC)	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]N[6])(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>,2|H<1>}	101.3460	0.000	1	101.3460	0.000	1	105.5282	11.173	4	104.6840	11.944	5	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:4:2:3:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	106.5390	0.000	1	106.5390	0.000	1	104.2998	3.162	4	104.2998	3.162	4	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:4:2:3:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	104.2260	0.290	2	104.2260	0.084	2	104.2998	3.162	4	104.2998	3.162	4	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	3:4:2:3:	3:3:2:	C[6a]-3:C-4:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	102.2080	0.000	1	102.2080	0.000	1	104.2998	3.162	4	104.2998	3.162	4	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	2:3:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	N[6a]-2:N[6a]-3:S-2:	S(C[6a]N[6a]2)(CCHH)	C(CN[5]HH)(SC[6a])(H)2	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]C)(SC)	S(C[6a]N[6a]2)(CCHH)	C(CN[5]HH)(SC[6a])(H)2	C[6a](N[6a]C[6a,6a])(N[6a]C[6a]C)(SC){1|O<1>,2|C<3>}	100.2650	0.000	1	100.2650	0.000	1	100.2650	0.000	1	100.1012	0.025	3	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	2:3:2:	C[6a]-3:C-4:	C[5]-4:S-2:H-1:H-1:	N[6a]-2:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(CC[5]HH)	C(C[5]C[5]O[5]H)(SC[6a])(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(SC)	S(C[6a]C[6a]N[6a])(CC[5]HH)	C(C[5]C[5]O[5]H)(SC[6a])(H)2	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(SC){2|C<3>}	100.0193	0.096	2	100.0193	0.009	2	100.0193	0.009	2	100.1012	0.025	3	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:2:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CCHH)	C(CN[5a]HH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CCHH)	C(CN[5a]HH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	103.3630	0.000	1	103.3630	0.000	1	102.3935	1.880	2	102.8070	1.453	3	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:2:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CCHH)	C(CN[6]HH)(SC[6a])(H)2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CCHH)	C(CN[6]HH)(SC[6a])(H)2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC){1|C<3>,1|H<1>}	101.4240	0.000	1	101.4240	0.000	1	102.3935	1.880	2	102.8070	1.453	3	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:2:2:	C[6a]-3:C-4:	C[6]-4:S-2:H-1:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CC[6]HH)	C(C[6]C[6]S[6]H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CC[6]HH)	C(C[6]C[6]S[6]H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|H<1>,2|C<3>}	103.6340	0.000	1	103.6340	0.000	1	103.6340	0.000	1	102.8070	1.453	3	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:F-1:F-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCFF)	C(CC[6a]HH)(SC[6a])(F)2	C[6a](C[6a]C[6a]F)2(SC)	S(C[6a]C[6a]2)(CCFF)	C(CC[6a]HH)(SC[6a])(F)2	C[6a](C[6a]C[6a]F)2(SC){1|N<2>,2|F<1>}	97.4718	0.000	1	97.4718	0.000	1	97.4913	0.001	2	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:F-1:F-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCFF)	C(CN[5a]FF)(SC[6a])(F)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCFF)	C(CN[5a]FF)(SC[6a])(F)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	97.5107	0.000	1	97.5107	0.000	1	97.4913	0.001	2	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CC[5]CC)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(CC[5]CC)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.1050	0.000	1	103.1050	0.000	1	102.5566	2.598	26	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CC[5]HH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(CC[5]HH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	104.7770	0.000	1	104.7770	0.000	1	102.5566	2.598	26	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CC[5a]HH)(SC[6a])(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(CC[5a]HH)(SC[6a])(H)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC){1|N<3>,2|C<3>,2|H<1>}	104.2540	0.000	1	104.2540	0.000	1	102.5566	2.598	26	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CC[6]HH)(SC[6a])(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(CC[6]HH)(SC[6a])(H)2	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SC){1|O<2>,2|C<3>,2|H<1>}	100.8685	0.210	2	100.8685	0.044	2	102.5566	2.598	26	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]CH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]CH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	100.8030	0.000	1	100.8030	0.000	1	102.5566	2.598	26	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]CH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]CH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.1510	0.712	8	102.1510	0.507	8	102.5566	2.598	26	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]HH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]HH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	101.2770	0.000	1	101.2770	0.000	1	102.5566	2.598	26	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]HO)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]HO)(SC[6a])(H)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	100.3410	0.000	1	100.3410	0.000	1	102.5566	2.598	26	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CN[5]2H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(CN[5]2H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	104.3030	0.000	1	104.3030	0.000	1	102.5566	2.598	26	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CN[5]HH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(CN[5]HH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	105.0820	0.790	3	105.0820	0.624	3	102.5566	2.598	26	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CN[5a]CH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(CN[5a]CH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.9720	0.000	1	102.9720	0.000	1	102.5566	2.598	26	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CN[5a]HH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(CN[5a]HH)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.8110	0.000	1	103.8110	0.000	1	102.5566	2.598	26	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CN[5a]HH)(SC[6a])(H)2	C[6a](C[6a]C[6a]S)2(SC)	S(C[6a]C[6a]2)(CCHH)	C(CN[5a]HH)(SC[6a])(H)2	C[6a](C[6a]C[6a]S)2(SC){1|C<3>,2|H<1>}	100.4770	1.617	2	100.4770	2.613	2	102.5566	2.598	26	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CN[6]HH)(SC[6a])(H)2	C[6a](C[6a]N[5a]N[6a])(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(CN[6]HH)(SC[6a])(H)2	C[6a](C[6a]N[5a]N[6a])(C[6a]C[6a]H)(SC){1|C<3>,1|N<3>,2|N<2>}	102.7690	0.000	1	102.7690	0.000	1	102.5566	2.598	26	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHH)	C(CN[6]HH)(SC[6a])(H)2	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(SC)	S(C[6a]C[6a]2)(CCHH)	C(CN[6]HH)(SC[6a])(H)2	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(SC){1|Cl<1>,1|N<2>}	102.9140	0.000	1	102.9140	0.000	1	102.5566	2.598	26	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[5,6]-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5,6]HH)	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[5,6]HH)	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	101.7950	0.445	2	101.7950	0.198	2	101.7950	0.198	2	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[5]-4:S-2:F-1:F-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5]FF)	C(C[5]C[5,5,6]O[5]O)(SC[6a])(F)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[5]FF)	C(C[5]C[5,5,6]O[5]O)(SC[6a])(F)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.0870	0.000	1	102.0870	0.000	1	102.0870	0.000	1	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[5]-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5,5]C[5]O)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5,5]C[5]O)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.1930	0.000	1	102.1930	0.000	1	102.9493	0.540	12	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[5]-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]2C)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]2C)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.1760	0.000	1	102.1760	0.000	1	102.9493	0.540	12	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[5]-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]2Fe)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]2Fe)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.5240	0.000	1	102.5240	0.000	1	102.9493	0.540	12	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[5]-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]2H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]2H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.5897	0.401	6	103.5897	0.160	6	102.9493	0.540	12	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[5]-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]2U)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]2U)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.1410	0.000	1	102.1410	0.000	1	102.9493	0.540	12	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[5]-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]N[5]H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]N[5]H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	102.1900	0.000	1	102.1900	0.000	1	102.9493	0.540	12	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[5]-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]N[5]H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]N[5]H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.6300	0.000	1	102.6300	0.000	1	102.9493	0.540	12	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6,6]-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[6,6]HH)	C(C[6,6]C[6,6]C[6]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[6,6]HH)	C(C[6,6]C[6,6]C[6]2)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.6776	1.252	5	102.6776	1.567	5	102.6776	1.567	5	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6]-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]2H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]2H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.0695	0.545	2	103.0695	0.297	2	100.8734	9.363	7	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6]-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]N[6]H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	S(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]N[6]H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	98.9180	2.528	4	98.9180	6.392	4	100.8734	9.363	7	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C[6]-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]N[6]H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[6]HH)	C(C[6]C[6]N[6]H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	104.3030	0.000	1	104.3030	0.000	1	100.8734	9.363	7	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	P-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CHHP)	C(PC[6a]2S)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CHHP)	C(PC[6a]2S)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.5190	0.000	1	102.5190	0.000	1	102.5190	0.000	1	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	Si-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CSiHH)	C(SiC[6a]2H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CSiHH)	C(SiC[6a]2H)(SC[6a])(H)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	104.7380	0.000	1	104.7380	0.000	1	104.7380	0.000	1	102.2681	3.714	57	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:2:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHS)	C(CC[6]HH)(SC[6a])2(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHS)	C(CC[6]HH)(SC[6a])2(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	102.5040	2.413	2	102.5040	5.821	2	102.1722	5.732	5	102.1722	5.732	5	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:2:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHS)	C(CC[6a]CO)(SC[6a])(SC[6])(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHS)	C(CC[6a]CO)(SC[6a])(SC[6])(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	99.1859	0.000	1	99.1859	0.000	1	102.1722	5.732	5	102.1722	5.732	5	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:2:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCHS)	C(CC[6a]HO)(SC[6a])(SC[6])(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCHS)	C(CC[6a]HO)(SC[6a])(SC[6])(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.3335	2.296	2	103.3335	5.272	2	102.1722	5.732	5	102.1722	5.732	5	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:2:3:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:S-2:C-3:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCS)	C(CC[6a]N[5]H)(SC[6a])2(CHO)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCS)	C(CC[6a]N[5]H)(SC[6a])2(CHO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	104.0065	1.217	4	104.0065	1.481	4	104.0065	1.481	4	104.0065	1.481	4	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:3:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:C-3:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]CH)(SC[6a])(CNO)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]CH)(SC[6a])(CNO)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	101.0720	0.000	1	101.0720	0.000	1	100.9235	0.044	2	100.9235	0.044	2	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:3:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:C-3:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]HN)(SC[6a])(CNO)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]HN)(SC[6a])(CNO)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	100.7750	0.000	1	100.7750	0.000	1	100.9235	0.044	2	100.9235	0.044	2	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:4:1:	3:2:2:	C[6a]-3:C-4:	P-4:S-2:C-4:H-1:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(CCHP)	C(PC[6a]CO)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	S(C[6a]C[6a]N[6a])(CCHP)	C(PC[6a]CO)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	103.3830	0.000	1	103.3830	0.000	1	103.3830	0.000	1	103.3830	0.000	1	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:4:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]2H)(SC[6a])(CHHN)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]2H)(SC[6a])(CHHN)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.4290	0.000	1	103.4290	0.000	1	103.7518	2.178	5	104.4933	2.097	9	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:4:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]B[5]H)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]B[5]H)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	106.0520	0.000	1	106.0520	0.000	1	103.7518	2.178	5	104.4933	2.097	9	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:4:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]HN)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]HN)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.7570	0.000	1	103.7570	0.000	1	103.7518	2.178	5	104.4933	2.097	9	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:4:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]HN)(SC[6a])(CH3)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]HN)(SC[6a])(CH3)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.5830	0.000	1	103.5830	0.000	1	103.7518	2.178	5	104.4933	2.097	9	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:4:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(CN[6]CH)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(CN[6]CH)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	101.9380	0.000	1	101.9380	0.000	1	103.7518	2.178	5	104.4933	2.097	9	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:4:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:Si-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CSiCH)	C(CC[3]CH)(SC[6a])(SiC3)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CSiCH)	C(CC[3]CH)(SC[6a])(SiC3)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	106.3060	0.000	1	106.3060	0.000	1	106.0725	0.109	2	104.4933	2.097	9	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:4:1:	3:3:2:	C[6a]-3:C-4:	C-4:S-2:Si-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CSiCH)	C(CC[3]HH)(SC[6a])(SiC3)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CSiCH)	C(CC[3]HH)(SC[6a])(SiC3)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	105.8390	0.000	1	105.8390	0.000	1	106.0725	0.109	2	104.4933	2.097	9	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[5]-4:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5]CH)	C(C[5]C[5]2Fe)(SC[6a])(CH3)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[5]CH)	C(C[5]C[5]2Fe)(SC[6a])(CH3)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	104.5820	0.000	1	104.5820	0.000	1	104.7680	0.069	2	104.4933	2.097	9	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:4:1:	3:3:2:	C[6a]-3:C-4:	C[5]-4:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5]CH)	C(C[5]C[5]O[5]H)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[5]CH)	C(C[5]C[5]O[5]H)(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	104.9540	0.000	1	104.9540	0.000	1	104.7680	0.069	2	104.4933	2.097	9	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:2:4:4:	3:3:2:	C[6a]-3:C-4:	C[5]-4:S-2:C-4:C-4:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CC[5]CC)	C(C[5]C[5]N[5]H)(SC[6a])(CH3)2	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CC[5]CC)	C(C[5]C[5]N[5]H)(SC[6a])(CH3)2	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.0423	0.188	3	103.0423	0.035	3	103.0423	0.035	3	103.0423	0.035	3	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	3:4:	4:3:2:1:	3:3:2:	C[6a]-3:C-4:	C-4:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]HN)(CC[6a]O)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(SC)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]HN)(CC[6a]O)(SC[6a])(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	103.8310	0.000	1	103.8310	0.000	1	103.8310	0.000	1	103.8310	0.000	1	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	4:3:	3:3:2:3:	3:3:2:	C-4:C[6a]-3:	C[6a]-3:N[5]-3:S-2:C-3:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	101.2230	0.000	1	101.2230	0.000	1	101.2230	0.000	1	101.2230	0.000	1	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	4:3:	3:4:2:1:	3:3:2:	C-4:C[6a]-3:	C[6a]-3:C[4]-4:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	102.4110	0.174	2	102.4110	0.030	2	102.4110	0.030	2	102.8997	0.732	3	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	4:3:	3:4:2:1:	3:3:2:	C-4:C[6a]-3:	C[6a]-3:C[6]-4:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	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)(C[6a]C[6a]N)(SC)	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)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	103.8770	0.000	1	103.8770	0.000	1	103.8770	0.000	1	102.8997	0.732	3	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	4:3:	4:3:2:1:	3:3:2:	C-4:C[6a]-3:	C[5]-4:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	105.5250	0.000	1	105.5250	0.000	1	104.3105	2.950	2	102.0614	7.579	5	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	4:3:	4:3:2:1:	3:3:2:	C-4:C[6a]-3:	C[5]-4:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	103.0960	0.000	1	103.0960	0.000	1	104.3105	2.950	2	102.0614	7.579	5	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	4:3:	4:3:2:1:	3:3:2:	C-4:C[6a]-3:	C[6]-4:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	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]N[5])(C[6a]C[6a]H)(SC)	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]N[5])(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>,2|H<1>}	99.3305	1.186	2	99.3305	1.406	2	100.5620	5.253	3	102.0614	7.579	5	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	4:3:	4:3:2:1:	3:3:2:	C-4:C[6a]-3:	C[6]-4:C[6a]-3:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	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(SC)	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(SC){1|C<3>,2|H<1>}	103.0250	0.000	1	103.0250	0.000	1	100.5620	5.253	3	102.0614	7.579	5	102.7822	3.108	1351	102.7822	3.108	1351
909	490	643	0:SP2_SP2_SP3	S	C	C[6a]	4:3:	6:2:4:1:	3:3:2:	C-4:C[6a]-3:	B[5x3,5x5,20x6]-6:S-2:C-4:H-1:	C[6a]-3:C[6a]-3:S-2:	S(CB[5x3,5x5,20x6]CH)(C[6a]C[6a]2)	C(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SC)	S(CB[5x3,5x5,20x6]CH)(C[6a]C[6a]2)	C(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(SC[6a])(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	105.9650	0.000	1	105.9650	0.000	1	105.9650	0.000	1	105.9650	0.000	1	102.7822	3.108	1351	102.7822	3.108	1351
909	490	670	0:SP2_SP2_SP3	S	C	Ge	3:4:	4:4:4:2:	2:2:1:	Ge-3:C-4:	C-4:C-4:C-4:S-2:	S-2:S-2:S-1:	S(GeSS)(CC3)	C(CHHN)(CH3)2(SGe)	Ge(SC)2(S)	S(GeSS)(CC3)	C(CHHN)(CH3)2(SGe)	Ge(SC)2(S)	99.8090	0.581	2	99.8090	0.338	2	99.8090	0.338	2	99.7964	0.213	4	99.7964	0.213	4	99.7964	0.213	4
909	490	670	0:SP2_SP2_SP3	S	C	Ge	3:4:	4:4:4:2:	2:2:1:	Ge-3:C-4:	C-4:C-4:C-4:S-2:	S-2:S-2:Se-1:	S(GeSeS)(CC3)	C(CHHN)(CH3)2(SGe)	Ge(SC)2(Se)	S(GeSeS)(CC3)	C(CHHN)(CH3)2(SGe)	Ge(SC)2(Se)	99.7836	0.548	2	99.7836	0.300	2	99.7836	0.300	2	99.7964	0.213	4	99.7964	0.213	4	99.7964	0.213	4
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:Cl-1:Cl-1:Cl-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCl3)	C(SC[5a])(Cl)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CCl3)	C(SC[5a])(Cl)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	101.0870	0.000	1	101.0870	0.000	1	101.0870	0.000	1	100.5185	4.854	23	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(SC)	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(SC){1|C<3>,1|N<3>}	100.0380	0.000	1	100.9162	1.122	4	100.6649	0.597	11	100.5185	4.854	23	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(SC)	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(SC){1|C<4>,1|N<3>}	101.2089	1.081	3	100.9162	1.122	4	100.6649	0.597	11	100.5185	4.854	23	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SC)	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SC){1|C<3>,1|N<2>}	100.5890	0.518	3	100.6095	0.180	4	100.6649	0.597	11	100.5185	4.854	23	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SC)	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SC){1|C<3>,1|N<3>}	100.6710	0.000	1	100.6095	0.180	4	100.6649	0.597	11	100.5185	4.854	23	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC){1|C<3>,1|N<3>}	100.7790	0.000	1	100.0823	0.971	2	100.6649	0.597	11	100.5185	4.854	23	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC){1|H<1>,1|N<3>}	99.3857	0.000	1	100.0823	0.971	2	100.6649	0.597	11	100.5185	4.854	23	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a])(N[5a]S[5a])(SC)	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a])(N[5a]S[5a])(SC){1|S<2>}	101.0470	0.000	1	101.0470	0.000	1	100.6649	0.597	11	100.5185	4.854	23	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC)	S(C[5a]N[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC){2|C<3>}	100.0840	0.000	1	100.0840	0.000	1	100.3205	9.983	11	100.5185	4.854	23	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC){1|C<3>,1|N<3>}	100.3224	0.596	2	99.3460	15.862	6	100.3205	9.983	11	100.5185	4.854	23	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC){2|S<2>}	98.8579	5.036	4	99.3460	15.862	6	100.3205	9.983	11	100.5185	4.854	23	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(SC)	S(C[5a]N[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(SC){1|C<3>,1|N<2>}	100.1840	0.000	1	100.1840	0.000	1	100.3205	9.983	11	100.5185	4.854	23	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|N<2>}	102.3937	0.963	3	102.3937	0.926	3	100.3205	9.983	11	100.5185	4.854	23	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:S-2:	S(C[5a]C[5a,6]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(SC)	S(C[5a]C[5a,6]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(SC){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	101.0370	0.732	3	100.8054	0.374	5	100.8054	0.374	5	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:S-2:	S(C[5a]C[5a,6]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(SC)	S(C[5a]C[5a,6]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(SC){1|C<3>,1|N<3>,2|N<2>}	100.4580	0.143	2	100.8054	0.374	5	100.8054	0.374	5	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:S-2:	S(C[5a]C[5a,6a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])(SC)	S(C[5a]C[5a,6a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])(SC){1|C<4>,1|N<3>,2|N<2>}	102.0520	0.000	1	102.0520	0.000	1	101.2355	1.333	2	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:S-2:	S(C[5a]C[5a,6a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC)	S(C[5a]C[5a,6a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	100.4190	0.000	1	100.4190	0.000	1	101.2355	1.333	2	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:S-2:	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a,5a]C)(N[5a]N[5a,5a])(SC)	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a,5a]C)(N[5a]N[5a,5a])(SC){1|C<3>,1|N<3>}	100.5820	0.000	1	100.5820	0.000	1	100.7537	0.540	11	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:S-2:	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(SC)	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(SC){1|C<3>,1|N<2>}	100.8417	0.370	3	100.8417	0.137	3	100.7537	0.540	11	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:S-2:	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(SC)	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(SC){2|C<3>}	102.6700	0.000	1	102.6700	0.000	1	100.7537	0.540	11	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:S-2:	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC)	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<3>,1|C<4>}	99.6919	0.000	1	100.3185	0.190	4	100.7537	0.540	11	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:S-2:	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC)	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<3>,1|N<3>}	100.4590	0.134	2	100.3185	0.190	4	100.7537	0.540	11	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:S-2:	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC)	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC){1|H<1>,1|N<3>}	100.6640	0.000	1	100.3185	0.190	4	100.7537	0.540	11	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:S-2:	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC)	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC){1|C<3>}	100.7500	0.000	1	100.6200	0.034	2	100.7537	0.540	11	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:S-2:	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC)	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC){1|C<4>}	100.4900	0.000	1	100.6200	0.034	2	100.7537	0.540	11	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:S-2:	S(C[5a]C[5a]O[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(SC)	S(C[5a]C[5a]O[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(SC){1|H<1>,1|S<4>}	105.9490	0.000	1	103.7190	9.946	2	102.4990	5.302	4	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:S-2:	S(C[5a]C[5a]O[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(SC)	S(C[5a]C[5a]O[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(SC){2|C<3>}	101.4890	0.000	1	103.7190	9.946	2	102.4990	5.302	4	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:S-2:	S(C[5a]C[5a]O[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(SC)	S(C[5a]C[5a]O[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(SC){2|C<3>,2|C<4>}	101.3340	0.000	1	101.3340	0.000	1	102.4990	5.302	4	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:S-2:	S(C[5a]C[5a]O[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])(SC)	S(C[5a]C[5a]O[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])(SC){1|O<2>,2|C<3>}	101.2240	0.000	1	101.2240	0.000	1	102.4990	5.302	4	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC)	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC){1|Si<4>,1|C<3>}	103.2890	0.000	1	103.2890	0.000	1	101.9114	0.897	16	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC)	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC){2|C<3>}	101.7025	0.436	2	101.7025	0.190	2	101.9114	0.897	16	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SC)	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SC){2|C<3>}	102.7597	1.590	3	102.7597	2.529	3	101.9114	0.897	16	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SC)	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SC){2|C<3>}	101.1910	0.000	1	101.1910	0.000	1	101.9114	0.897	16	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|C<3>,1|C<4>}	101.9280	0.000	1	101.6750	0.640	5	101.9114	0.897	16	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|C<3>,1|N<3>}	102.2580	0.843	2	101.6750	0.640	5	101.9114	0.897	16	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){2|H<1>}	100.9655	0.312	2	101.6750	0.640	5	101.9114	0.897	16	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(SC)	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(SC){1|S<2>}	101.5870	0.000	1	101.5870	0.000	1	101.9114	0.897	16	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC)	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	101.6920	0.000	1	101.6920	0.000	1	101.9114	0.897	16	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	S(C[5a]C[5a]S[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	101.3825	0.021	2	101.3825	0.000	2	101.9114	0.897	16	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC)	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC){2|C<3>}	99.4973	1.198	9	99.4973	1.436	9	99.5330	0.958	15	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	100.6820	0.000	1	100.6820	0.000	1	99.5330	0.958	15	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC)	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC){1|H<1>,1|N<3>}	99.7431	0.000	1	99.5353	0.086	2	99.5330	0.958	15	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC)	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC){2|C<3>}	99.3276	0.000	1	99.5353	0.086	2	99.5330	0.958	15	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SC)	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SC){2|C<3>}	99.2750	0.529	2	99.2750	0.280	2	99.5330	0.958	15	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<3>}	99.2161	0.000	1	99.2161	0.000	1	99.5330	0.958	15	100.9125	2.041	53	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:F-1:F-1:F-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CF3)	C(SC[5a])(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC)	S(C[5a]C[5a,6a]C[5a])(CF3)	C(SC[5a])(F)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC){1|C<4>,1|H<1>,2|C<3>}	100.4190	0.000	1	100.4190	0.000	1	100.4190	0.000	1	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:F-1:F-1:F-1:	C[5a]-3:N[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(CF3)	C(SC[5a])(F)3	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC)	S(C[5a]C[5a]N[5a])(CF3)	C(SC[5a])(F)3	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC){2|C<3>}	99.9356	0.000	1	99.9356	0.000	1	99.9356	0.000	1	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[6a]N[5a])(SC)	S(C[5a]C[5a,6]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[6a]N[5a])(SC){1|H<1>,5|C<3>}	101.1148	1.787	2	101.1148	3.192	2	101.0546	1.174	4	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(SC)	S(C[5a]C[5a,6]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(SC){1|H<1>,3|C<3>}	101.3920	0.000	1	101.3920	0.000	1	101.0546	1.174	4	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]S)(SC)	S(C[5a]C[5a,6]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]S)(SC){1|H<1>,1|O<1>,2|C<3>}	100.5970	0.000	1	100.5970	0.000	1	101.0546	1.174	4	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]C)(SC)	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]C)(SC){1|O<2>,2|C<3>}	100.9720	0.000	1	100.7340	0.564	4	100.7396	0.707	52	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]C)(SC)	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]C)(SC){3|C<3>}	100.6546	0.899	3	100.7340	0.564	4	100.7396	0.707	52	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC)	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC){5|C<3>}	100.7917	0.938	3	100.7917	0.880	3	100.7396	0.707	52	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC)	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC){3|C<3>}	101.8340	1.017	2	101.8340	1.034	2	100.7396	0.707	52	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC)	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC){1|H<1>,4|C<3>}	100.6651	0.875	16	100.6651	0.766	16	100.7396	0.707	52	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC)	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC){1|H<1>,1|S<4>,2|C<3>}	101.1910	0.000	1	101.1910	0.000	1	100.7396	0.707	52	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|C<4>,2|C<3>}	100.9670	0.000	1	100.6079	0.698	23	100.7396	0.707	52	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	100.5916	0.852	22	100.6079	0.698	23	100.7396	0.707	52	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SC)	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SC){1|H<1>,2|C<3>}	101.2430	0.967	2	101.2430	0.936	2	100.7396	0.707	52	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SC)	S(C[5a]C[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SC){1|H<1>,2|C<3>}	101.1800	0.000	1	101.1800	0.000	1	100.7396	0.707	52	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC)	S(C[5a]C[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC){2|H<1>}	102.6530	0.000	1	102.6530	0.000	1	101.4487	0.636	9	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC)	S(C[5a]C[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC){1|H<1>,1|S<4>,2|C<3>}	101.3060	0.000	1	101.2853	0.601	3	101.4487	0.636	9	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC)	S(C[5a]C[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC){1|H<1>,3|C<3>}	101.2750	1.096	2	101.2853	0.601	3	101.4487	0.636	9	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC)	S(C[5a]C[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC){1|C<4>,1|H<1>,2|C<3>}	100.8830	0.000	1	100.8830	0.000	1	101.4487	0.636	9	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC)	S(C[5a]C[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC){3|C<3>}	101.4115	0.822	4	101.4115	0.676	4	101.4487	0.636	9	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC)	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC){2|C<3>}	102.5660	0.000	1	102.5660	0.000	1	100.6872	3.107	5	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(SC)	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(SC){2|C<3>}	102.6320	0.000	1	102.6320	0.000	1	100.6872	3.107	5	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(SC)	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(SC){2|H<1>}	99.4127	0.347	3	99.4127	0.121	3	100.6872	3.107	5	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]N[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC)	S(C[5a]N[5a,6a]C[5a])(CH3)	C(SC[5a])(H)3	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC){1|H<1>,4|C<3>}	102.6003	0.544	3	102.6003	0.296	3	102.6003	0.296	3	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(SC)	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(SC){2|C<3>,2|N<2>}	98.8314	0.000	1	98.8314	0.000	1	101.0545	3.709	3	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC)	S(C[5a]C[5a]N[5a])(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC){1|H<1>,3|C<3>}	102.1660	0.068	2	102.1660	0.005	2	101.0545	3.709	3	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:1:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:H-1:H-1:H-1:	N[5a]-3:N[5a]-3:S-2:	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(SC)	S(C[5a]N[5a]2)(CH3)	C(SC[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(SC){1|O<1>,3|C<3>}	103.7730	1.655	2	103.7730	2.738	2	103.7730	2.738	2	100.9752	1.243	80	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:2:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-2:H-1:H-1:	N[5a]-2:O[5a]-2:S-2:	S(C[5a]N[5a]O[5a])(CCHH)	C(SC[5a])(CN)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(SC)	S(C[5a]N[5a]O[5a])(CCHH)	C(SC[5a])(CN)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(SC){2|C<3>}	97.7727	0.000	1	97.7727	0.000	1	97.7727	0.000	1	99.2085	2.390	8	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:2:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CN)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CN)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|S<2>}	98.1145	0.333	2	98.1145	0.111	2	98.1145	0.111	2	99.2085	2.390	8	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:2:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:S-2:H-1:H-1:	N[5a]-2:O[5a]-2:S-2:	S(C[5a]N[5a]O[5a])(CHHS)	C(SC[5a])(SC[6a])(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(SC)	S(C[5a]N[5a]O[5a])(CHHS)	C(SC[5a])(SC[6a])(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(SC){2|C<3>}	98.5354	0.000	1	98.5354	0.000	1	98.5354	0.000	1	99.2085	2.390	8	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:2:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CHHS)	C(SC[5a])2(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CHHS)	C(SC[5a])2(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<3>}	99.0084	0.694	2	100.2827	2.365	4	100.2827	2.365	4	99.2085	2.390	8	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:2:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CHHS)	C(SC[5a])2(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CHHS)	C(SC[5a])2(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|N<3>}	101.5570	0.342	2	100.2827	2.365	4	100.2827	2.365	4	99.2085	2.390	8	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC){1|C<4>,1|H<1>}	100.2090	0.000	1	100.2090	0.000	1	99.4212	0.600	3	99.2504	3.085	22	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC){1|C<4>,1|H<1>}	98.6609	0.000	1	99.0273	0.268	2	99.4212	0.600	3	99.2504	3.085	22	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC){2|H<1>}	99.3936	0.000	1	99.0273	0.268	2	99.4212	0.600	3	99.2504	3.085	22	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-2:O[5a]-2:S-2:	S(C[5a]N[5a]O[5a])(CCHH)	C(SC[5a])(CCO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(SC)	S(C[5a]N[5a]O[5a])(CCHH)	C(SC[5a])(CCO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(SC){1|C<3>}	98.9071	0.000	1	98.9071	0.000	1	97.4754	1.811	7	99.2504	3.085	22	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-2:O[5a]-2:S-2:	S(C[5a]N[5a]O[5a])(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(SC)	S(C[5a]N[5a]O[5a])(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(SC){2|C<3>}	98.8179	0.000	1	98.8179	0.000	1	97.4754	1.811	7	99.2504	3.085	22	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-2:O[5a]-2:S-2:	S(C[5a]N[5a]O[5a])(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(SC)	S(C[5a]N[5a]O[5a])(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(SC){1|C<3>}	96.9206	1.170	5	96.9206	1.369	5	97.4754	1.811	7	99.2504	3.085	22	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CCO)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CCO)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC){2|C<3>}	98.9428	0.000	1	98.9428	0.000	1	100.2431	1.705	12	99.2504	3.085	22	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CCO)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CCO)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<4>}	98.7809	0.000	1	98.7809	0.000	1	100.2431	1.705	12	99.2504	3.085	22	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC){2|C<3>}	100.7125	0.762	2	100.7125	0.580	2	100.2431	1.705	12	99.2504	3.085	22	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|H<1>}	97.9141	0.000	1	100.0284	1.372	6	100.2431	1.705	12	99.2504	3.085	22	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|N<3>}	100.3690	0.000	1	100.0284	1.372	6	100.2431	1.705	12	99.2504	3.085	22	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|S<2>}	100.4718	0.704	4	100.0284	1.372	6	100.2431	1.705	12	99.2504	3.085	22	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC){2|C<3>}	101.7990	1.390	2	101.7990	1.933	2	100.2431	1.705	12	99.2504	3.085	22	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:S-2:	S(C[5a]C[5a]N[5a])(CCHH)	C(SC[5a])(CCO)(H)2	C[5a](C[5a]C[5a]C)(N[5a]S[5a])(SC)	S(C[5a]C[5a]N[5a])(CCHH)	C(SC[5a])(CCO)(H)2	C[5a](C[5a]C[5a]C)(N[5a]S[5a])(SC){1|S<2>}	99.6158	0.000	1	99.6158	0.000	1	99.8889	0.149	2	99.4100	1.999	27	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:S-2:	S(C[5a]C[5a]N[5a])(CCHH)	C(SC[5a])(COO)(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(SC)	S(C[5a]C[5a]N[5a])(CCHH)	C(SC[5a])(COO)(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(SC){1|H<1>,3|C<3>}	100.1620	0.000	1	100.1620	0.000	1	99.8889	0.149	2	99.4100	1.999	27	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(COO)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(COO)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|Br<1>,1|C<3>}	100.5700	0.000	1	100.5700	0.000	1	100.5700	0.000	1	99.4100	1.999	27	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCH)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCH)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<3>}	100.9490	0.000	1	100.9490	0.000	1	99.3218	2.167	24	99.4100	1.999	27	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCH)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCH)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC){2|C<3>}	99.8131	0.788	3	99.8131	0.621	3	99.3218	2.167	24	99.4100	1.999	27	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<3>}	97.6901	0.000	1	97.6901	0.000	1	99.3218	2.167	24	99.4100	1.999	27	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){1|C<4>,2|C<3>}	99.3192	0.766	5	99.2162	0.534	6	99.3218	2.167	24	99.4100	1.999	27	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){3|C<3>}	98.7011	0.000	1	99.2162	0.534	6	99.3218	2.167	24	99.4100	1.999	27	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	101.4676	2.384	2	101.4676	5.681	2	99.3218	2.167	24	99.4100	1.999	27	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<4>}	96.1445	0.000	1	96.1445	0.000	1	99.3218	2.167	24	99.4100	1.999	27	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){1|Br<1>,2|C<3>}	99.0286	1.457	4	98.8412	1.768	5	99.3218	2.167	24	99.4100	1.999	27	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){3|C<3>}	98.0917	0.000	1	98.8412	1.768	5	99.3218	2.167	24	99.4100	1.999	27	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(COO)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC){2|C<3>}	99.4123	1.283	5	99.4123	1.645	5	99.3218	2.167	24	99.4100	1.999	27	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CCHH)	C(SC[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC)	S(C[5a]C[5a,6a]C[5a])(CCHH)	C(SC[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC){2|H<1>,4|C<3>}	100.4320	0.000	1	100.4320	0.000	1	100.4320	0.000	1	100.0994	1.544	3	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SC)	S(C[5a]C[5a]N[5a])(CCHH)	C(SC[5a])(CNO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SC){2|C<3>}	98.7243	0.000	1	98.7243	0.000	1	99.9331	2.923	2	100.0994	1.544	3	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:3:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(CCHH)	C(SC[5a])(COO)(H)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC)	S(C[5a]C[5a]N[5a])(CCHH)	C(SC[5a])(COO)(H)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC){1|H<1>}	101.1420	0.000	1	101.1420	0.000	1	99.9331	2.923	2	100.0994	1.544	3	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-2:O[5a]-2:S-2:	S(C[5a]N[5a]O[5a])(CCHH)	C(SC[5a])(CSiHH)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(SC)	S(C[5a]N[5a]O[5a])(CCHH)	C(SC[5a])(CSiHH)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(SC){2|C<3>}	98.4950	0.000	1	98.4950	0.000	1	98.4950	0.000	1	101.1093	1.688	20	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC){2|C<3>}	101.3100	0.000	1	101.3100	0.000	1	101.2469	1.382	19	101.1093	1.688	20	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC){2|H<1>}	101.2670	0.000	1	101.2670	0.000	1	101.2469	1.382	19	101.1093	1.688	20	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<3>}	100.2860	0.000	1	100.2860	0.000	1	101.2469	1.382	19	101.1093	1.688	20	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CCHO)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CCHO)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<4>}	103.6020	0.000	1	103.6020	0.000	1	101.2469	1.382	19	101.1093	1.688	20	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC){2|S<2>}	101.1070	0.000	1	101.1070	0.000	1	101.2469	1.382	19	101.1093	1.688	20	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|N<3>}	102.8870	0.000	1	102.8870	0.000	1	101.2469	1.382	19	101.1093	1.688	20	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CHHO)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CHHO)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC){2|C<3>}	101.3020	0.000	1	101.3020	0.000	1	101.2469	1.382	19	101.1093	1.688	20	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CHHO)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CHHO)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|S<2>}	101.7155	1.901	4	101.7155	3.613	4	101.2469	1.382	19	101.1093	1.688	20	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CHHS)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CHHS)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC){2|C<3>}	100.6735	0.363	6	100.6735	0.132	6	101.2469	1.382	19	101.1093	1.688	20	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CHHS)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CHHS)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<3>,1|O<1>}	100.1550	0.000	1	100.1550	0.000	1	101.2469	1.382	19	101.1093	1.688	20	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	2:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CSiHH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(SC[5a])(CSiHH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC){2|C<3>}	100.8720	0.000	1	100.8720	0.000	1	101.2469	1.382	19	101.1093	1.688	20	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a,6]-3:S[5a]-2:S-2:	S(C[5a]C[5a,6]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SC)	S(C[5a]C[5a,6]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SC){1|C<3>,1|C<4>,1|O<2>}	101.7080	0.000	1	101.7080	0.000	1	101.7080	0.000	1	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC)	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC){1|C<3>,1|C<4>}	101.6960	0.000	1	103.1580	5.228	3	101.9793	1.580	37	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC)	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC){2|C<3>}	103.8890	2.693	2	103.1580	5.228	3	101.9793	1.580	37	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC)	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC){2|C<3>}	101.6650	0.000	1	101.6650	0.000	1	101.9793	1.580	37	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC)	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	101.6011	1.139	22	101.6011	1.297	22	101.9793	1.580	37	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC)	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC){1|O<1>}	101.7908	1.265	4	101.7908	1.599	4	101.9793	1.580	37	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){2|C<3>}	101.9500	0.000	1	101.9500	0.000	1	101.9793	1.580	37	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(SC)	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(SC){1|C<3>}	103.3480	0.000	1	103.3480	0.000	1	101.9793	1.580	37	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CHHN)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC)	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CHHN)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	102.6180	0.337	3	102.6180	0.114	3	101.9793	1.580	37	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CHHO)(H)2	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC)	S(C[5a]C[5a]S[5a])(CCHH)	C(SC[5a])(CHHO)(H)2	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC){1|O<1>}	103.2780	0.376	2	103.2780	0.142	2	101.9793	1.580	37	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CC3)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CC3)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC){2|C<3>}	101.4472	2.730	2	101.4472	7.456	2	100.1338	1.138	30	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC){2|C<3>}	100.4570	0.000	1	100.4570	0.000	1	100.1338	1.138	30	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	100.7690	0.000	1	100.7690	0.000	1	100.1338	1.138	30	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SC){2|C<3>}	99.1518	0.000	1	99.1518	0.000	1	100.1338	1.138	30	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<3>}	98.7168	0.000	1	98.7168	0.000	1	100.1338	1.138	30	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC){2|C<3>}	100.5364	0.637	8	100.5364	0.406	8	100.1338	1.138	30	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC)	100.5679	1.062	4	100.5679	1.128	4	100.1338	1.138	30	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CHHN)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CHHN)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<4>}	98.0886	0.000	1	98.0886	0.000	1	100.1338	1.138	30	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CHHO)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CHHO)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC){2|C<3>}	99.7697	0.711	3	99.7697	0.505	3	100.1338	1.138	30	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CHHO)(H)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CHHO)(H)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(SC){1|H<1>}	98.5003	0.000	1	98.5003	0.000	1	100.1338	1.138	30	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CHHO)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CHHO)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC)	99.6120	0.262	2	99.6120	0.069	2	100.1338	1.138	30	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CHHS)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CHHS)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC){2|C<3>}	99.2920	0.000	1	99.2920	0.000	1	100.1338	1.138	30	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CHHS)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(SC[5a])(CHHS)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC)	100.2622	0.479	4	100.2622	0.229	4	100.1338	1.138	30	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:2:2:	C[5a]-3:C-4:	S-2:Si-4:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CSiHH)	C(SC[5a])(SiC3)(H)2	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC)	S(C[5a]C[5a]S[5a])(CSiHH)	C(SC[5a])(SiC3)(H)2	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC){1|O<1>}	101.4305	0.846	2	101.4305	0.716	2	101.4305	0.716	2	101.1688	2.137	70	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CCHH)	C(SC[5a])(CF3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC)	S(C[5a]C[5a,6a]C[5a])(CCHH)	C(SC[5a])(CF3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC){2|C<3>,2|H<1>}	103.9120	0.000	1	103.9120	0.000	1	101.0202	3.391	6	101.8161	2.061	19	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC)	S(C[5a]C[5a,6a]C[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC){1|H<1>,4|C<3>}	99.4179	0.019	2	99.4179	0.000	2	101.0202	3.391	6	101.8161	2.061	19	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	S(C[5a]C[5a,6a]C[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	101.1245	1.309	3	101.1245	1.712	3	101.0202	3.391	6	101.8161	2.061	19	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(SC)	S(C[5a]C[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(SC){1|H<1>}	102.3985	0.344	2	102.3985	0.119	2	102.1967	1.247	10	101.8161	2.061	19	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SC)	S(C[5a]C[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	99.7137	0.000	1	99.7137	0.000	1	102.1967	1.247	10	101.8161	2.061	19	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(SC)	S(C[5a]C[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(SC){1|S<2>,2|C<3>}	101.8190	1.444	2	101.8190	2.085	2	102.1967	1.247	10	101.8161	2.061	19	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]S)(SC)	S(C[5a]C[5a]2)(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]S)(SC){1|Br<1>}	102.6412	0.441	4	102.6412	0.194	4	102.1967	1.247	10	101.8161	2.061	19	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(SC)	S(C[5a]C[5a]2)(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(SC){1|C<3>,1|H<1>}	103.2530	0.000	1	103.2530	0.000	1	102.1967	1.247	10	101.8161	2.061	19	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC)	S(C[5a]C[5a]N[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC){2|C<3>}	103.4380	0.000	1	103.4380	0.000	1	102.7840	0.855	2	101.8161	2.061	19	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(SC)	S(C[5a]C[5a]N[5a])(CCHH)	C(SC[5a])(CH3)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(SC){1|C<3>,1|H<1>}	102.1300	0.000	1	102.1300	0.000	1	102.7840	0.855	2	101.8161	2.061	19	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:1:1:	3:3:2:	C[5a]-3:C-4:	S-2:C-4:H-1:H-1:	N[5a,5a]-3:C[5a]-3:S-2:	S(C[5a]N[5a,5a]C[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(SC)	S(C[5a]N[5a,5a]C[5a])(CCHH)	C(SC[5a])(CCHH)(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(SC){5|C<3>}	100.8500	0.000	1	100.8500	0.000	1	100.8500	0.000	1	101.8161	2.061	19	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:3:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:C-3:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCCH)	C(SC[5a])(CCHH)(CCC)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCCH)	C(SC[5a])(CCHH)(CCC)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC){2|C<3>}	99.4429	0.000	1	99.4429	0.000	1	100.8759	4.107	2	100.8759	4.107	2	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:3:1:	3:2:2:	C[5a]-3:C-4:	S-2:C-4:C-3:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCCH)	C(SC[5a])(CCHH)(COO)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	S(C[5a]N[5a]2)(CCCH)	C(SC[5a])(CCHH)(COO)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	102.3090	0.000	1	102.3090	0.000	1	100.8759	4.107	2	100.8759	4.107	2	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:4:1:	3:3:2:	C[5a]-3:C-4:	S-2:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CCCH)	C(SC[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	S(C[5a]C[5a,6a]C[5a])(CCCH)	C(SC[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	102.3330	1.257	4	102.3330	1.581	4	102.3330	1.581	4	102.3330	1.581	4	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	2:4:4:4:	3:3:2:	C[5a]-3:C-4:	S-2:C-4:C-4:C-4:	C[5a]-3:N[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(CC3)	C(SC[5a])(CH3)3	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC)	S(C[5a]C[5a]N[5a])(CC3)	C(SC[5a])(CH3)3	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC){2|C<3>}	104.8030	0.000	1	104.8030	0.000	1	104.8030	0.000	1	104.8030	0.000	1	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C-3:S-2:H-1:H-1:	N[5a]-2:O[5a]-2:S-2:	S(C[5a]N[5a]O[5a])(CCHH)	C(CC[6a]O)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(SC)	S(C[5a]N[5a]O[5a])(CCHH)	C(CC[6a]O)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(SC){2|C<3>}	95.8091	0.000	1	95.8091	0.000	1	98.6209	3.905	4	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C-3:S-2:H-1:H-1:	N[5a]-2:O[5a]-2:S-2:	S(C[5a]N[5a]O[5a])(CCHH)	C(CC[6a]O)(SC[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(SC)	S(C[5a]N[5a]O[5a])(CCHH)	C(CC[6a]O)(SC[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(SC){1|C<3>}	99.9996	0.067	2	99.5582	0.587	3	98.6209	3.905	4	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C-3:S-2:H-1:H-1:	N[5a]-2:O[5a]-2:S-2:	S(C[5a]N[5a]O[5a])(CCHH)	C(CC[6a]O)(SC[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(SC)	S(C[5a]N[5a]O[5a])(CCHH)	C(CC[6a]O)(SC[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(SC){1|C<4>}	98.6753	0.000	1	99.5582	0.587	3	98.6209	3.905	4	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C-3:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(CC[6a]O)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(CC[6a]O)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC){2|C<3>}	97.6643	0.000	1	97.6643	0.000	1	97.4622	0.082	2	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C-3:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(CC[6a]O)(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(CC[6a]O)(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<4>}	97.2600	0.000	1	97.2600	0.000	1	97.4622	0.082	2	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[5a]-3:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CC[5a]HH)	C(C[5a]N[5a]O[5a])(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CC[5a]HH)	C(C[5a]N[5a]O[5a])(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<4>}	99.9311	1.533	7	99.9311	2.351	7	99.9311	2.351	7	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6]-3:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CC[6]HH)	C(C[6]C[6]2)(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CC[6]HH)	C(C[6]C[6]2)(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<4>}	100.7500	0.000	1	100.7500	0.000	1	99.8138	0.702	3	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6]-3:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CC[6]HH)	C(C[6]C[6]N[6])(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CC[6]HH)	C(C[6]C[6]N[6])(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|S<2>}	99.3457	0.299	2	99.3457	0.090	2	99.8138	0.702	3	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(SC){1|C<4>,1|N<3>}	101.1300	0.000	1	101.1300	0.000	1	101.5610	0.322	10	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SC){1|C<3>,1|N<2>}	101.5617	0.985	3	101.5617	0.969	3	101.5610	0.322	10	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC){1|C<3>,1|C<4>}	101.6373	0.502	3	101.6325	0.148	6	101.5610	0.322	10	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC){1|C<4>,1|H<1>}	101.9720	0.000	1	101.6325	0.148	6	101.5610	0.322	10	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC){1|H<1>,1|N<3>}	101.6290	0.000	1	101.6325	0.148	6	101.5610	0.322	10	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC){2|H<1>}	101.2820	0.000	1	101.6325	0.148	6	101.5610	0.322	10	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:O[5a]-2:S-2:	S(C[5a]N[5a]O[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(SC)	S(C[5a]N[5a]O[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(SC){2|C<3>}	99.6275	0.000	1	99.6275	0.000	1	99.2302	2.424	12	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:O[5a]-2:S-2:	S(C[5a]N[5a]O[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(SC)	S(C[5a]N[5a]O[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(SC){1|C<3>}	98.6661	1.703	7	99.1941	2.650	11	99.2302	2.424	12	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:O[5a]-2:S-2:	S(C[5a]N[5a]O[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(SC)	S(C[5a]N[5a]O[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(SC){1|C<4>}	100.1181	1.114	4	99.1941	2.650	11	99.2302	2.424	12	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a,6a]C[6a])(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a,6a]C[6a])(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|S<2>}	100.4108	0.686	2	100.4108	0.471	2	101.1464	2.171	28	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC){2|C<3>}	102.0583	1.190	7	102.0583	1.416	7	101.1464	2.171	28	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC){2|H<1>}	102.1320	0.000	1	102.1320	0.000	1	101.1464	2.171	28	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<4>,1|O<1>}	100.4750	1.147	4	101.0102	1.789	17	101.1464	2.171	28	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<4>}	101.0957	2.693	2	101.0102	1.789	17	101.1464	2.171	28	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|N<3>}	101.7887	0.874	4	101.0102	1.789	17	101.1464	2.171	28	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|S<2>}	100.8468	1.376	7	101.0102	1.789	17	101.1464	2.171	28	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	2:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S(C[5a]N[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<4>}	97.5634	0.000	1	97.5634	0.000	1	101.1464	2.171	28	100.4067	2.977	66	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(CC[5a]O)(SC[5a])(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(CC[5a]O)(SC[5a])(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<4>}	96.5893	0.000	1	96.5893	0.000	1	98.3679	3.348	7	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(CC[6a]O)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(CC[6a]O)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	99.9374	1.223	3	99.9374	1.495	3	98.3679	3.348	7	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(CC[6a]O)(SC[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(CC[6a]O)(SC[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){1|C<4>,2|C<3>}	98.0667	0.974	2	98.0667	0.949	2	98.3679	3.348	7	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CCHH)	C(CN[6]O)(SC[5a])(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CCHH)	C(CN[6]O)(SC[5a])(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC)	96.0407	0.000	1	96.0407	0.000	1	98.3679	3.348	7	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[5]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[5]HH)	C(C[5]N[5]2)(SC[5a])(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CC[5]HH)	C(C[5]N[5]2)(SC[5a])(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC){1|H<1>}	98.6965	0.000	1	98.6965	0.000	1	98.6965	0.000	1	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[5a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(SC[5a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	S(C[5a]N[5a]2)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(SC[5a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	97.6269	0.000	1	97.6269	0.000	1	97.6269	0.000	1	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6]HH)	C(C[6]C[6]N[6])(SC[5a])(H)2	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(SC)	S(C[5a]N[5a]2)(CC[6]HH)	C(C[6]C[6]N[6])(SC[5a])(H)2	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(SC){2|C<3>}	103.9020	0.000	1	103.9020	0.000	1	103.9020	0.000	1	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[5a,6a]-3:N[5a]-2:S-2:	S(C[5a]C[5a,6a]N[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC)	S(C[5a]C[5a,6a]N[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	101.1750	0.000	1	101.1750	0.000	1	101.1750	0.000	1	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	S(C[5a]C[5a]S[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	102.4050	0.000	1	102.4050	0.000	1	102.4050	0.000	1	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a,5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a,5a]N[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a,5a]N[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(SC){1|C<3>,1|S<2>}	99.2905	0.000	1	99.2905	0.000	1	99.2905	0.000	1	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC){1|C<3>,1|N<2>}	98.7267	1.477	3	98.7267	2.182	3	99.3514	3.814	31	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	102.5670	0.666	2	102.5670	0.444	2	99.3514	3.814	31	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC){2|H<1>}	102.1795	2.790	2	102.1795	7.782	2	99.3514	3.814	31	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){3|C<3>}	99.1362	0.000	1	99.1362	0.000	1	99.3514	3.814	31	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(SC){1|C<3>}	99.5294	0.000	1	99.5294	0.000	1	99.3514	3.814	31	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<3>}	99.5129	0.660	2	99.1118	0.700	3	99.3514	3.814	31	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<4>}	98.3098	0.000	1	99.1118	0.700	3	99.3514	3.814	31	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC){2|C<3>}	99.9731	0.888	8	99.9731	0.789	8	99.3514	3.814	31	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(SC){1|C<3>}	97.7971	2.564	2	97.7971	6.575	2	99.3514	3.814	31	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC)	100.1960	0.000	1	100.1960	0.000	1	99.3514	3.814	31	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	98.6797	0.593	2	98.6797	0.352	2	99.3514	3.814	31	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC){2|H<1>}	99.3266	3.338	2	99.3266	11.143	2	99.3514	3.814	31	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC){2|C<3>}	96.6581	0.256	4	96.6581	0.065	4	99.3514	3.814	31	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:2:2:	C[5a]-3:C-4:	N[5a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CN[5a]HH)	C(N[5a]C[5a,6a]N[5a])(SC[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	S(C[5a]N[5a]2)(CN[5a]HH)	C(N[5a]C[5a,6a]N[5a])(SC[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){1|C<4>,2|C<3>}	99.8477	0.000	1	99.8477	0.000	1	99.8477	0.000	1	99.3647	4.052	45	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:3:2:	C[5a]-3:C-4:	C-3:S-2:H-1:H-1:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(CCHH)	C(CC[6a]O)(SC[5a])(H)2	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(SC)	S(C[5a]C[5a]2)(CCHH)	C(CC[6a]O)(SC[5a])(H)2	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(SC){1|H<1>}	99.8794	0.015	2	99.8794	0.000	2	99.8794	0.000	2	101.7648	2.273	7	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:3:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC)	S(C[5a]C[5a,6a]C[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC){1|H<1>,1|S<4>,2|C<3>}	102.7700	0.000	1	102.7700	0.000	1	102.7700	0.000	1	101.7648	2.273	7	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:3:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[5a]-3:N[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC)	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC){2|C<3>}	103.6760	0.000	1	103.6760	0.000	1	102.4193	1.794	3	101.7648	2.273	7	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:3:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[5a]-3:N[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(SC)	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(SC){1|C<3>,1|N<2>}	102.5720	0.000	1	102.5720	0.000	1	102.4193	1.794	3	101.7648	2.273	7	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:3:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[5a]-3:N[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(SC)	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(SC){1|O<1>}	101.0100	0.000	1	101.0100	0.000	1	102.4193	1.794	3	101.7648	2.273	7	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	3:2:1:1:	3:3:2:	C[5a]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(SC)	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(SC){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	102.5670	0.000	1	102.5670	0.000	1	102.5670	0.000	1	101.7648	2.273	7	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	4:2:1:1:	2:2:2:	C[5a]-3:C-4:	C-4:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(CCHH)	C(CN[5]HH)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC)	S(C[5a]N[5a]S[5a])(CCHH)	C(CN[5]HH)(SC[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC){2|C<3>}	101.4761	2.537	2	101.4761	6.436	2	101.4761	6.436	2	101.4761	6.436	2	100.5942	2.973	454	100.5942	2.973	454
909	490	727	0:SP2_SP2_SP3	S	C	C[5a]	3:4:	4:2:1:1:	3:2:2:	C[5a]-3:C-4:	C[5]-4:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(CC[5]HH)	C(C[5]C[5]N[5]H)(SC[5a])(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC)	S(C[5a]N[5a]2)(CC[5]HH)	C(C[5]C[5]N[5]H)(SC[5a])(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC){2|H<1>}	100.9864	1.535	2	100.9864	2.357	2	100.9864	2.357	2	100.9864	2.357	2	100.5942	2.973	454	100.5942	2.973	454
909	490	730	0:SP3_SP3_SP3	S	C	As	3:4:	3:2:1:1:	2:2:1:	As-3:C-4:	C-3:S-2:H-1:H-1:	S-2:S-2:Cl-1:	S(AsClS)(CCHH)	C(CC[6]H)(SAs)(H)2	As(SC)2(Cl)	S(AsClS)(CCHH)	C(CC[6]H)(SAs)(H)2	As(SC)2(Cl)	98.9157	0.000	1	98.9157	0.000	1	98.9157	0.000	1	98.9157	0.000	1	100.5710	5.909	74	100.5710	5.909	74
909	490	730	0:SP3_SP3_SP3	S	C	As	3:4:	4:2:1:1:	2:2:1:	As-3:C-4:	C-4:S-2:H-1:H-1:	S-2:S-2:Cl-1:	S(AsClS)(CCHH)	C(CC[6]HH)(SAs)(H)2	As(SC)2(Cl)	S(AsClS)(CCHH)	C(CC[6]HH)(SAs)(H)2	As(SC)2(Cl)	98.8616	0.000	1	98.8616	0.000	1	98.8616	0.000	1	98.8616	0.000	1	100.5710	5.909	74	100.5710	5.909	74
909	490	730	0:SP3_SP3_SP3	S	C	As	4:3:	3:2:1:1:	2:1:1:	C-4:As-3:	C[6a]-3:S-2:H-1:H-1:	S-2:Cl-1:Cl-1:	S(CC[6a]HH)(AsCl2)	C(C[6a]C[6a]2)(SAs)(H)2	As(SC)(Cl)2	S(CC[6a]HH)(AsCl2)	C(C[6a]C[6a]2)(SAs)(H)2	As(SC)(Cl)2	104.3050	0.000	1	104.3050	0.000	1	104.3050	0.000	1	104.3050	0.000	1	100.5710	5.909	74	100.5710	5.909	74
909	490	730	0:SP3_SP3_SP3	S	C	As	4:3:	3:2:1:1:	2:2:1:	C-4:As-3:	C[6a]-3:S-2:H-1:H-1:	S-2:S-2:Cl-1:	S(CC[6a]HH)(AsClS)	C(C[6a]C[6a,6a]C[6a])(SAs)(H)2	As(SC)2(Cl)	S(CC[6a]HH)(AsClS)	C(C[6a]C[6a,6a]C[6a])(SAs)(H)2	As(SC)2(Cl)	102.1280	0.024	2	102.1280	0.001	2	101.2467	4.654	47	101.2467	4.654	47	100.5710	5.909	74	100.5710	5.909	74
909	490	730	0:SP3_SP3_SP3	S	C	As	4:3:	3:2:1:1:	2:2:1:	C-4:As-3:	C[6a]-3:S-2:H-1:H-1:	S-2:S-2:Cl-1:	S(CC[6a]HH)(AsClS)	C(C[6a]C[6a]2)(SAs)(H)2	As(SC)2(Cl)	S(CC[6a]HH)(AsClS)	C(C[6a]C[6a]2)(SAs)(H)2	As(SC)2(Cl)	101.2075	2.197	45	101.2075	4.828	45	101.2467	4.654	47	101.2467	4.654	47	100.5710	5.909	74	100.5710	5.909	74
909	490	730	0:SP3_SP3_SP3	S	C	As	4:3:	3:2:1:1:	2:2:2:	C-4:As-3:	C[6a]-3:S-2:H-1:H-1:	S-2:S-2:S-2:	S(CC[6a]HH)(AsSS)	C(C[6a]C[6a]2)(SAs)(H)2	As(SC)3	S(CC[6a]HH)(AsSS)	C(C[6a]C[6a]2)(SAs)(H)2	As(SC)3	99.2325	2.407	24	99.2325	5.794	24	99.2325	5.794	24	99.2325	5.794	24	100.5710	5.909	74	100.5710	5.909	74
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	2:2:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	N[6]-2:N[6]-2:S-2:	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6])2(SC)	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6])2(SC){1|N<3>,1|O<2>,1|S<1>}	103.3820	0.190	2	103.2343	0.083	3	103.2343	0.083	3	103.2343	0.083	3	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	2:2:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	N[6]-2:N[6]-2:S-2:	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6])2(SC)	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6])2(SC){1|N<3>,1|S<1>,1|S<2>}	102.9390	0.000	1	103.2343	0.083	3	103.2343	0.083	3	103.2343	0.083	3	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	2:3:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	S[6]-2:C[6]-3:S-2:	S(C[6]C[6]S[6])(CH3)	C(SC[6])(H)3	C[6](S[6]C[5,6])(C[6]S[6]S)(SC)	S(C[6]C[6]S[6])(CH3)	C(SC[6])(H)3	C[6](S[6]C[5,6])(C[6]S[6]S)(SC){2|C<3>}	104.7140	1.424	2	104.7140	2.028	2	104.1750	1.886	3	104.1750	1.886	3	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	2:3:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	S[6]-2:C[6]-3:S-2:	S(C[6]C[6]S[6])(CH3)	C(SC[6])(H)3	C[6](S[6]C[6,6a])(C[6]S[6]S)(SC)	S(C[6]C[6]S[6])(CH3)	C(SC[6])(H)3	C[6](S[6]C[6,6a])(C[6]S[6]S)(SC){1|C<3>,1|N<2>}	103.0970	0.000	1	103.0970	0.000	1	104.1750	1.886	3	104.1750	1.886	3	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:2:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:O[6]-2:S-2:	S(C[6]C[6]O[6])(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]H)(O[6]B[6])(SC)	S(C[6]C[6]O[6])(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]H)(O[6]B[6])(SC){1|C<3>,1|O<2>,2|F<1>}	101.9020	0.000	1	101.9020	0.000	1	101.9020	0.000	1	101.5273	1.730	16	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:2:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:S[6]-2:S-2:	S(C[6]C[6]S[6])(CH3)	C(SC[6])(H)3	C[6](C[6]C[5a]O[6])(S[6]C[6])(SC)	S(C[6]C[6]S[6])(CH3)	C(SC[6])(H)3	C[6](C[6]C[5a]O[6])(S[6]C[6])(SC){1|S<2>,2|C<3>,2|H<1>}	102.9600	0.000	1	102.9600	0.000	1	103.2620	0.573	4	101.5273	1.730	16	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:2:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:S[6]-2:S-2:	S(C[6]C[6]S[6])(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]C)(S[6]C[6])(SC)	S(C[6]C[6]S[6])(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]C)(S[6]C[6])(SC){1|H<1>,1|N<3>,2|C<3>}	103.7340	0.000	1	103.3627	0.799	3	103.2620	0.573	4	101.5273	1.730	16	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:2:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:S[6]-2:S-2:	S(C[6]C[6]S[6])(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]C)(S[6]C[6])(SC)	S(C[6]C[6]S[6])(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]C)(S[6]C[6])(SC){1|N<3>,4|H<1>}	102.3430	0.000	1	103.3627	0.799	3	103.2620	0.573	4	101.5273	1.730	16	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:2:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:S[6]-2:S-2:	S(C[6]C[6]S[6])(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]C)(S[6]C[6])(SC)	S(C[6]C[6]S[6])(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]C)(S[6]C[6])(SC){2|H<1>,3|C<4>}	104.0110	0.000	1	103.3627	0.799	3	103.2620	0.573	4	101.5273	1.730	16	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:2:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	N[6]-3:N[6]-2:S-2:	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[5,6]C)(N[6]C[5,6])(SC)	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[5,6]C)(N[6]C[5,6])(SC){1|H<1>,2|C<3>,2|C<4>}	99.3423	0.000	1	99.3423	0.000	1	100.8625	0.719	11	101.5273	1.730	16	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:2:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	N[6]-3:N[6]-2:S-2:	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6]C)(N[6]C[6])(SC)	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6]C)(N[6]C[6])(SC){1|N<2>,1|S<1>,1|S<2>}	101.4660	0.000	1	101.0737	0.116	4	100.8625	0.719	11	101.5273	1.730	16	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:2:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	N[6]-3:N[6]-2:S-2:	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6]C)(N[6]C[6])(SC)	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6]C)(N[6]C[6])(SC){1|N<3>,2|S<1>}	100.9430	0.267	3	101.0737	0.116	4	100.8625	0.719	11	101.5273	1.730	16	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:2:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	N[6]-3:N[6]-2:S-2:	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6]Co)(N[6]C[6])(SC)	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6]Co)(N[6]C[6])(SC){1|H<1>,2|C<3>}	102.0810	0.000	1	102.0810	0.000	1	100.8625	0.719	11	101.5273	1.730	16	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:2:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	N[6]-3:N[6]-2:S-2:	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6]H)(N[6]C[6])(SC)	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6]H)(N[6]C[6])(SC){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	99.7516	0.000	1	100.6003	0.779	4	100.8625	0.719	11	101.5273	1.730	16	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:2:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	N[6]-3:N[6]-2:S-2:	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6]H)(N[6]C[6])(SC)	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6]H)(N[6]C[6])(SC){1|C<3>,2|O<2>}	99.9717	0.000	1	100.6003	0.779	4	100.8625	0.719	11	101.5273	1.730	16	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:2:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	N[6]-3:N[6]-2:S-2:	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6]H)(N[6]C[6])(SC)	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6]H)(N[6]C[6])(SC){1|N<2>,2|N<3>}	101.3390	0.362	2	100.6003	0.779	4	100.8625	0.719	11	101.5273	1.730	16	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:2:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	N[6]-3:N[6]-2:S-2:	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6]H)(N[6]N[6])(SC)	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6]H)(N[6]N[6])(SC){1|C<3>,1|C<4>,1|O<1>}	101.3680	0.000	1	101.3680	0.000	1	100.8625	0.719	11	101.5273	1.730	16	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:3:2:	C[6]-3:C-4:	S-2:F-1:F-1:F-1:	C[5,6]-3:C[6]-3:S-2:	S(C[6]C[5,6]C[6])(CF3)	C(SC[6])(F)3	C[6](C[5,6]C[5,6a]C[5,6])(C[6]O[6]O)(SC)	S(C[6]C[5,6]C[6])(CF3)	C(SC[6])(F)3	C[6](C[5,6]C[5,6a]C[5,6])(C[6]O[6]O)(SC){1|H<1>,2|C<3>,2|C<4>}	98.3337	0.000	1	98.3337	0.000	1	98.3337	0.000	1	102.4845	4.373	21	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:3:2:	C[6]-3:C-4:	S-2:F-1:F-1:F-1:	C[6,6a]-3:C[6]-3:S-2:	S(C[6]C[6,6a]C[6])(CF3)	C(SC[6])(F)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(SC)	S(C[6]C[6,6a]C[6])(CF3)	C(SC[6])(F)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(SC){1|H<1>,1|N<3>,4|C<3>}	100.7010	0.000	1	99.6100	1.358	3	99.6100	1.358	3	102.4845	4.373	21	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:3:2:	C[6]-3:C-4:	S-2:F-1:F-1:F-1:	C[6,6a]-3:C[6]-3:S-2:	S(C[6]C[6,6a]C[6])(CF3)	C(SC[6])(F)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(SC)	S(C[6]C[6,6a]C[6])(CF3)	C(SC[6])(F)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(SC){1|H<1>,1|O<2>,4|C<3>}	99.0645	0.965	2	99.6100	1.358	3	99.6100	1.358	3	102.4845	4.373	21	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:3:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	C[5a,6]-3:C[5a,6]-3:S-2:	S(C[6]C[5a,6]2)(CH3)	C(SC[6])(H)3	C[6](C[5a,6]N[5a,6]C[5a])2(SC)	S(C[6]C[5a,6]2)(CH3)	C(SC[6])(H)3	C[6](C[5a,6]N[5a,6]C[5a])2(SC){1|B<4>,2|H<1>,4|C<3>}	107.6770	0.000	1	107.6770	0.000	1	107.6770	0.000	1	102.4845	4.373	21	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:3:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:S-2:	S(C[6]C[6,6a]2)(CH3)	C(SC[6])(H)3	C[6](C[6,6a]C[6,6a]C[6a])2(SC)	S(C[6]C[6,6a]2)(CH3)	C(SC[6])(H)3	C[6](C[6,6a]C[6,6a]C[6a])2(SC){1|N<3>,2|H<1>,4|C<3>}	102.8310	0.000	1	102.8310	0.000	1	102.8310	0.000	1	102.4845	4.373	21	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:3:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CH3)	C(SC[6])(H)3	C[6](C[6]C[5,6,6]O)(C[6]C[6]C)(SC)	S(C[6]C[6]2)(CH3)	C(SC[6])(H)3	C[6](C[6]C[5,6,6]O)(C[6]C[6]C)(SC){1|O<1>,1|S<2>,2|C<4>}	104.0960	0.000	1	104.0960	0.000	1	103.1747	0.525	10	102.4845	4.373	21	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:3:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CH3)	C(SC[6])(H)3	C[6](C[6]C[6,6a]S)(C[6]N[6]H)(SC)	S(C[6]C[6]2)(CH3)	C(SC[6])(H)3	C[6](C[6]C[6,6a]S)(C[6]N[6]H)(SC){1|H<1>,2|C<3>}	103.6690	0.235	2	103.6690	0.055	2	103.1747	0.525	10	102.4845	4.373	21	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:3:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]H)(C[6]C[6]N)(SC)	S(C[6]C[6]2)(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]H)(C[6]C[6]N)(SC){1|C<3>,1|H<1>,1|O<1>}	101.8180	0.000	1	101.8180	0.000	1	103.1747	0.525	10	102.4845	4.373	21	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:3:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]H)(C[6]C[6]O)(SC)	S(C[6]C[6]2)(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]H)(C[6]C[6]O)(SC){1|C<3>,1|H<1>,1|O<1>}	102.8420	0.000	1	102.8420	0.000	1	103.1747	0.525	10	102.4845	4.373	21	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:3:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]H)2(SC)	S(C[6]C[6]2)(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]H)2(SC){1|C<3>,1|H<1>,1|N<3>}	102.6690	0.000	1	103.1306	0.343	5	103.1747	0.525	10	102.4845	4.373	21	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:3:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]H)2(SC)	S(C[6]C[6]2)(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]H)2(SC){3|N<3>}	103.2460	0.607	4	103.1306	0.343	5	103.1747	0.525	10	102.4845	4.373	21	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:3:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:N[6]-3:S-2:	S(C[6]C[6]N[6])(CH3)	C(SC[6])(H)3	C[6](C[6]C[6,6a]H)(N[6]C[6]S)(SC)	S(C[6]C[6]N[6])(CH3)	C(SC[6])(H)3	C[6](C[6]C[6,6a]H)(N[6]C[6]S)(SC){1|H<1>,3|C<3>}	101.2790	0.000	1	101.2790	0.000	1	102.2463	1.422	4	102.4845	4.373	21	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:3:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:N[6]-3:S-2:	S(C[6]C[6]N[6])(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]N)(N[6]C[6]C)(SC)	S(C[6]C[6]N[6])(CH3)	C(SC[6])(H)3	C[6](C[6]C[6]N)(N[6]C[6]C)(SC){1|H<1>,1|N<3>,2|C<3>}	103.1650	0.940	2	103.1650	0.884	2	102.2463	1.422	4	102.4845	4.373	21	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:3:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:N[6]-3:S-2:	S(C[6]C[6]N[6])(CH3)	C(SC[6])(H)3	C[6](C[6]C[6a]C[6])(N[6]C[6,6a]H)(SC)	S(C[6]C[6]N[6])(CH3)	C(SC[6])(H)3	C[6](C[6]C[6a]C[6])(N[6]C[6,6a]H)(SC){5|C<3>}	101.3760	0.000	1	101.3760	0.000	1	102.2463	1.422	4	102.4845	4.373	21	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:1:1:1:	3:3:2:	C[6]-3:C-4:	S-2:H-1:H-1:H-1:	N[6]-3:N[6]-3:S-2:	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6,6a]H)2(SC)	S(C[6]N[6]2)(CH3)	C(SC[6])(H)3	C[6](N[6]C[6,6a]H)2(SC){3|C<3>}	103.7710	0.000	1	103.7710	0.000	1	103.7710	0.000	1	102.4845	4.373	21	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:2:1:1:	3:3:2:	C[6]-3:C-4:	S-2:C-2:H-1:H-1:	C[6,6a]-3:C[6]-3:S-2:	S(C[6]C[6,6a]C[6])(CCHH)	C(SC[6])(CC)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]S)(SC)	S(C[6]C[6,6a]C[6])(CCHH)	C(SC[6])(CC)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]S)(SC){1|N<3>,2|C<3>,2|H<1>}	101.0350	1.071	2	101.0350	1.146	2	101.0350	1.146	2	102.3797	3.342	10	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:2:1:1:	3:3:2:	C[6]-3:C-4:	S-2:S-2:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CHHS)	C(SC[6])2(H)2	C[6](C[6]C[6]H)2(SC)	S(C[6]C[6]2)(CHHS)	C(SC[6])2(H)2	C[6](C[6]C[6]H)2(SC){1|H<1>,1|N<2>}	104.1100	0.000	1	103.6085	0.503	2	103.8370	0.750	5	102.3797	3.342	10	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:2:1:1:	3:3:2:	C[6]-3:C-4:	S-2:S-2:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CHHS)	C(SC[6])2(H)2	C[6](C[6]C[6]H)2(SC)	S(C[6]C[6]2)(CHHS)	C(SC[6])2(H)2	C[6](C[6]C[6]H)2(SC){1|N<3>,2|H<1>}	103.1070	0.000	1	103.6085	0.503	2	103.8370	0.750	5	102.3797	3.342	10	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:2:1:1:	3:3:2:	C[6]-3:C-4:	S-2:S-2:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CHHS)	C(SC[6a])(SC[6])(H)2	C[6](C[6]C[6]H)2(SC)	S(C[6]C[6]2)(CHHS)	C(SC[6a])(SC[6])(H)2	C[6](C[6]C[6]H)2(SC){1|N<3>,2|H<1>}	103.9893	1.078	3	103.9893	1.162	3	103.8370	0.750	5	102.3797	3.342	10	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:2:1:1:	3:3:2:	C[6]-3:C-4:	S-2:S-2:H-1:H-1:	C[6]-3:N[6]-3:S-2:	S(C[6]C[6]N[6])(CHHS)	C(SC[6])2(H)2	C[6](C[6]C[6]H)(N[6]C[6]O)(SC)	S(C[6]C[6]N[6])(CHHS)	C(SC[6])2(H)2	C[6](C[6]C[6]H)(N[6]C[6]O)(SC){1|C<3>,2|H<1>}	100.5547	2.035	2	100.5547	4.143	2	100.8475	2.329	3	102.3797	3.342	10	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:2:1:1:	3:3:2:	C[6]-3:C-4:	S-2:S-2:H-1:H-1:	C[6]-3:N[6]-3:S-2:	S(C[6]C[6]N[6])(CHHS)	C(SC[6a])(SC[6])(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(SC)	S(C[6]C[6]N[6])(CHHS)	C(SC[6a])(SC[6])(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(SC){1|C<3>,2|H<1>}	101.4330	0.000	1	101.4330	0.000	1	100.8475	2.329	3	102.3797	3.342	10	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:3:1:1:	2:2:2:	C[6]-3:C-4:	S-2:C-3:H-1:H-1:	N[6]-2:S[6]-2:S-2:	S(C[6]N[6]S[6])(CCHH)	C(SC[6])(CCH)(H)2	C[6](N[6]C[6])(S[6]C[6])(SC)	S(C[6]N[6]S[6])(CCHH)	C(SC[6])(CCH)(H)2	C[6](N[6]C[6])(S[6]C[6])(SC){1|C<4>,4|H<1>}	101.3590	0.000	1	101.3590	0.000	1	101.3590	0.000	1	101.3590	0.000	1	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:3:1:1:	3:2:2:	C[6]-3:C-4:	S-2:C-3:H-1:H-1:	N[6]-3:N[6]-2:S-2:	S(C[6]N[6]2)(CCHH)	C(SC[6])(CCC)(H)2	C[6](N[6]C[6]H)(N[6]C[6])(SC)	S(C[6]N[6]2)(CCHH)	C(SC[6])(CCC)(H)2	C[6](N[6]C[6]H)(N[6]C[6])(SC){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	100.6753	0.726	4	100.6753	0.527	4	100.8090	0.485	5	100.8090	0.485	5	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:3:1:1:	3:2:2:	C[6]-3:C-4:	S-2:C-3:H-1:H-1:	N[6]-3:N[6]-2:S-2:	S(C[6]N[6]2)(CCHH)	C(SC[6])(CCH)(H)2	C[6](N[6]C[6]H)(N[6]C[6])(SC)	S(C[6]N[6]2)(CCHH)	C(SC[6])(CCH)(H)2	C[6](N[6]C[6]H)(N[6]C[6])(SC){1|C<4>,1|H<1>,2|C<3>}	101.3440	0.000	1	101.3440	0.000	1	100.8090	0.485	5	100.8090	0.485	5	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:3:1:1:	3:3:2:	C[6]-3:C-4:	S-2:C-3:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CCHH)	C(SC[6])(CCO)(H)2	C[6](C[6]C[6]H)2(SC)	S(C[6]C[6]2)(CCHH)	C(SC[6])(CCO)(H)2	C[6](C[6]C[6]H)2(SC){1|N<3>,2|H<1>}	103.8870	0.789	4	103.8870	0.622	4	103.1999	0.844	9	102.7957	1.886	13	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:3:1:1:	3:3:2:	C[6]-3:C-4:	S-2:C-3:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CCHH)	C(SC[6])(COO)(H)2	C[6](C[6]C[6]H)(C[6]N[6]C)(SC)	S(C[6]C[6]2)(CCHH)	C(SC[6])(COO)(H)2	C[6](C[6]C[6]H)(C[6]N[6]C)(SC){1|C<3>,2|H<1>}	102.1660	0.000	1	102.1660	0.000	1	103.1999	0.844	9	102.7957	1.886	13	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:3:1:1:	3:3:2:	C[6]-3:C-4:	S-2:C-3:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CCHH)	C(SC[6])(COO)(H)2	C[6](C[6]C[6]H)2(SC)	S(C[6]C[6]2)(CCHH)	C(SC[6])(COO)(H)2	C[6](C[6]C[6]H)2(SC){1|N<3>,2|H<1>}	102.7713	0.630	4	102.7713	0.397	4	103.1999	0.844	9	102.7957	1.886	13	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:3:1:1:	3:3:2:	C[6]-3:C-4:	S-2:C-3:H-1:H-1:	C[6]-3:N[6]-3:S-2:	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(COO)(H)2	C[6](C[6]C[6]H)(N[6]C[6]O)(SC)	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(COO)(H)2	C[6](C[6]C[6]H)(N[6]C[6]O)(SC){1|C<3>,2|H<1>}	100.9300	0.259	3	100.9300	0.067	3	100.9300	0.067	3	102.7957	1.886	13	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:3:1:1:	3:3:2:	C[6]-3:C-4:	S-2:C-3:H-1:H-1:	N[6]-3:C[6]-3:S-2:	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(CCC)(H)2	C[6](N[6]C[6a]B[6])(C[6]C[6]H)(SC)	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(CCC)(H)2	C[6](N[6]C[6a]B[6])(C[6]C[6]H)(SC){1|O<2>,2|F<1>,3|C<3>}	104.7550	0.000	1	104.7550	0.000	1	104.7550	0.000	1	102.7957	1.886	13	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:1:1:	2:2:2:	C[6]-3:C-4:	S-2:C-4:H-1:H-1:	S[6]-2:N[6]-2:S-2:	S(C[6]N[6]S[6])(CCHH)	C(SC[6])(CH3)(H)2	C[6](S[6]C[6,6a])(N[6]N[6])(SC)	S(C[6]N[6]S[6])(CCHH)	C(SC[6])(CH3)(H)2	C[6](S[6]C[6,6a])(N[6]N[6])(SC){3|C<3>}	102.0560	0.000	1	102.0560	0.000	1	102.0560	0.000	1	102.0560	0.000	1	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:1:1:	3:2:2:	C[6]-3:C-4:	S-2:C-4:H-1:H-1:	C[6]-3:S[6]-2:S-2:	S(C[6]C[6]S[6])(CCHH)	C(SC[6])(CCHH)(H)2	C[6](C[6]C[6]H)(S[6]C[6])(SC)	S(C[6]C[6]S[6])(CCHH)	C(SC[6])(CCHH)(H)2	C[6](C[6]C[6]H)(S[6]C[6])(SC){1|C<3>,1|O<2>,2|S<2>}	104.1900	0.000	1	104.1900	0.000	1	104.1900	0.000	1	102.2365	7.632	2	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:1:1:	3:2:2:	C[6]-3:C-4:	S-2:C-4:H-1:H-1:	N[6]-3:N[6]-2:S-2:	S(C[6]N[6]2)(CCHH)	C(SC[6])(CHHS)(H)2	C[6](N[6]C[6]H)(N[6]C[6])(SC)	S(C[6]N[6]2)(CCHH)	C(SC[6])(CHHS)(H)2	C[6](N[6]C[6]H)(N[6]C[6])(SC){1|C<3>,1|C<4>,1|O<2>}	100.2830	0.000	1	100.2830	0.000	1	100.2830	0.000	1	102.2365	7.632	2	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:1:1:	3:3:2:	C[6]-3:C-4:	S-2:C-4:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CCHH)	C(SC[6])(CCHH)(H)2	C[6](C[6]C[6]O)(C[6]C[6]S)(SC)	S(C[6]C[6]2)(CCHH)	C(SC[6])(CCHH)(H)2	C[6](C[6]C[6]O)(C[6]C[6]S)(SC){1|C<3>,1|O<1>,1|S<2>}	103.3170	1.198	2	103.3170	1.435	2	102.8884	1.050	7	102.3337	2.005	9	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:1:1:	3:3:2:	C[6]-3:C-4:	S-2:C-4:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CCHH)	C(SC[6])(CH3)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(SC)	S(C[6]C[6]2)(CCHH)	C(SC[6])(CH3)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(SC){1|O<1>,2|C<3>}	102.3180	0.522	2	102.3180	0.272	2	102.8884	1.050	7	102.3337	2.005	9	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:1:1:	3:3:2:	C[6]-3:C-4:	S-2:C-4:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CCHH)	C(SC[6])(CH3)(H)2	C[6](C[6]N[6,6]O)(C[6]C[6]O)(SC)	S(C[6]C[6]2)(CCHH)	C(SC[6])(CH3)(H)2	C[6](C[6]N[6,6]O)(C[6]C[6]O)(SC){1|H<1>,3|C<4>}	101.4900	0.000	1	101.4900	0.000	1	102.8884	1.050	7	102.3337	2.005	9	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:1:1:	3:3:2:	C[6]-3:C-4:	S-2:C-4:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CCHH)	C(SC[6])(CHHS)(H)2	C[6](C[6]C[6]H)2(SC)	S(C[6]C[6]2)(CCHH)	C(SC[6])(CHHS)(H)2	C[6](C[6]C[6]H)2(SC){1|N<3>,2|H<1>}	103.7295	0.453	2	103.7295	0.205	2	102.8884	1.050	7	102.3337	2.005	9	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:1:1:	3:3:2:	C[6]-3:C-4:	S-2:C-4:H-1:H-1:	C[6]-3:N[6]-3:S-2:	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(CCHH)(H)2	C[6](C[6]C[6]H)(N[6]C[6]O)(SC)	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(CCHH)(H)2	C[6](C[6]C[6]H)(N[6]C[6]O)(SC){1|C<3>,2|H<1>}	100.2390	0.000	1	100.2390	0.000	1	100.3920	0.047	2	102.3337	2.005	9	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:1:1:	3:3:2:	C[6]-3:C-4:	S-2:C-4:H-1:H-1:	C[6]-3:N[6]-3:S-2:	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(CHHS)(H)2	C[6](C[6]C[6]H)(N[6]C[6]O)(SC)	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(CHHS)(H)2	C[6](C[6]C[6]H)(N[6]C[6]O)(SC){1|C<3>,2|H<1>}	100.5450	0.000	1	100.5450	0.000	1	100.3920	0.047	2	102.3337	2.005	9	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:1:1:	4:2:2:	C[6]-3:C-4:	S-2:C-4:H-1:H-1:	C[6]-4:N[6]-2:S-2:	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(CH3)(H)2	C[6](C[6]C[6,6a]C[6]H)(N[6]C[6])(SC)	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(CH3)(H)2	C[6](C[6]C[6,6a]C[6]H)(N[6]C[6])(SC){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	102.5110	0.000	1	102.5110	0.000	1	102.3483	0.106	3	102.3483	0.106	3	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:1:1:	4:2:2:	C[6]-3:C-4:	S-2:C-4:H-1:H-1:	C[6]-4:N[6]-2:S-2:	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(CH3)(H)2	C[6](C[6]C[6a]C[6]C)(N[6]C[6,6a])(SC)	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(CH3)(H)2	C[6](C[6]C[6a]C[6]C)(N[6]C[6,6a])(SC){1|H<1>,1|S<2>,4|C<3>}	102.2670	0.416	2	102.2670	0.173	2	102.3483	0.106	3	102.3483	0.106	3	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:1:1:	4:3:2:	C[6]-3:C-4:	S-2:C-4:H-1:H-1:	C[6]-4:C[6]-3:S-2:	S(C[6]C[6]2)(CCHH)	C(SC[6])(CCHH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(SC)	S(C[6]C[6]2)(CCHH)	C(SC[6])(CCHH)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]C)(SC){1|C<3>,1|C<4>,2|H<1>}	101.6540	0.000	1	101.6540	0.000	1	104.6997	7.005	3	104.7416	3.522	5	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:1:1:	4:3:2:	C[6]-3:C-4:	S-2:C-4:H-1:H-1:	C[6]-4:C[6]-3:S-2:	S(C[6]C[6]2)(CCHH)	C(SC[6])(CH3)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]C)(SC)	S(C[6]C[6]2)(CCHH)	C(SC[6])(CH3)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]C)(SC){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	106.4410	0.000	1	106.4410	0.000	1	104.6997	7.005	3	104.7416	3.522	5	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:1:1:	4:3:2:	C[6]-3:C-4:	S-2:C-4:H-1:H-1:	C[6]-4:C[6]-3:S-2:	S(C[6]C[6]2)(CCHH)	C(SC[6])(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]N)(SC)	S(C[6]C[6]2)(CCHH)	C(SC[6])(CH3)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]N)(SC){1|C<4>,1|O<1>,2|H<1>}	106.0040	0.000	1	106.0040	0.000	1	104.6997	7.005	3	104.7416	3.522	5	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:1:1:	4:3:2:	C[6]-3:C-4:	S-2:C-4:H-1:H-1:	C[6]-4:N[6]-3:S-2:	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(CCHH)(H)2	C[6](C[6]C[6a]C[6]C)(N[6]C[6]C)(SC)	S(C[6]C[6]N[6])(CCHH)	C(SC[6])(CCHH)(H)2	C[6](C[6]C[6a]C[6]C)(N[6]C[6]C)(SC){1|C<4>,2|C<3>,4|H<1>}	104.8045	0.257	2	104.8045	0.066	2	104.8045	0.066	2	104.7416	3.522	5	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:4:1:	3:2:2:	C[6]-3:C-4:	S-2:C-4:C-4:H-1:	N[6]-3:N[6]-2:S-2:	S(C[6]N[6]2)(CCCH)	C(SC[6])(CH3)2(H)	C[6](N[6]C[6,6a]H)(N[6]S[6])(SC)	S(C[6]N[6]2)(CCCH)	C(SC[6])(CH3)2(H)	C[6](N[6]C[6,6a]H)(N[6]S[6])(SC){2|C<3>,2|O<1>}	103.4570	0.000	1	103.4570	0.000	1	103.4570	0.000	1	103.4570	0.000	1	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:4:1:	3:3:2:	C[6]-3:C-4:	S-2:C-4:C-4:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CCCH)	C(SC[6])(CH3)2(H)	C[6](C[6]C[6]H)2(SC)	S(C[6]C[6]2)(CCCH)	C(SC[6])(CH3)2(H)	C[6](C[6]C[6]H)2(SC){3|N<3>}	105.0788	0.366	12	105.0788	0.134	12	105.0788	0.134	12	105.0788	0.134	12	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	2:4:4:4:	3:3:2:	C[6]-3:C-4:	S-2:C-4:C-4:C-4:	C[6,6a]-3:C[6]-3:S-2:	S(C[6]C[6,6a]C[6])(CC3)	C(SC[6])(CH3)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(SC)	S(C[6]C[6,6a]C[6])(CC3)	C(SC[6])(CH3)3	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(SC){1|N<3>,2|C<3>,2|H<1>}	102.9960	0.000	1	102.9960	0.000	1	102.9960	0.000	1	102.9960	0.000	1	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	3:2:1:1:	2:2:2:	C[6]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6]-2:S[6]-2:S-2:	S(C[6]N[6]S[6])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](N[6]C[6])(S[6]C[6])(SC)	S(C[6]N[6]S[6])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](N[6]C[6])(S[6]C[6])(SC){1|C<4>,4|H<1>}	102.4900	0.000	1	102.4900	0.000	1	102.4900	0.000	1	102.4900	0.000	1	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	3:2:1:1:	2:3:2:	C[6]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6]-2:C[6]-3:S-2:	S(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](N[6]C[5,6])(C[6]C[6]H)(SC)	S(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](N[6]C[5,6])(C[6]C[6]H)(SC){2|C<4>,2|H<1>}	102.7340	0.000	1	102.7340	0.000	1	102.7340	0.000	1	102.4950	0.114	2	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	3:2:1:1:	2:3:2:	C[6]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6]-2:N[6]-3:S-2:	S(C[6]N[6]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](N[6]C[6,6a])(N[6]C[6]H)(SC)	S(C[6]N[6]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](N[6]C[6,6a])(N[6]C[6]H)(SC){1|H<1>,1|N<3>,2|C<3>}	102.2560	0.000	1	102.2560	0.000	1	102.2560	0.000	1	102.4950	0.114	2	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	3:2:1:1:	3:2:2:	C[6]-3:C-4:	C[5a]-3:S-2:H-1:H-1:	N[6]-3:N[6]-2:S-2:	S(C[6]N[6]2)(CC[5a]HH)	C(C[5a]C[5a]S[5a])(SC[6])(H)2	C[6](N[6]C[6]C)(N[6]C[6])(SC)	S(C[6]N[6]2)(CC[5a]HH)	C(C[5a]C[5a]S[5a])(SC[6])(H)2	C[6](N[6]C[6]C)(N[6]C[6])(SC){1|C<4>,1|H<1>,2|C<3>}	100.2690	0.000	1	100.2690	0.000	1	100.2690	0.000	1	100.7280	0.216	5	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	3:2:1:1:	3:2:2:	C[6]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6]-3:N[6]-2:S-2:	S(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](C[6]N[6]H)(N[6]C[6])(SC)	S(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](C[6]N[6]H)(N[6]C[6])(SC){1|Co<6>,1|C<3>,1|H<1>}	100.1920	0.000	1	100.1920	0.000	1	100.1920	0.000	1	100.7280	0.216	5	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	3:2:1:1:	3:2:2:	C[6]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6]-3:N[6]-2:S-2:	S(C[6]N[6]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](N[6]C[6]C)(N[6]C[6])(SC)	S(C[6]N[6]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](N[6]C[6]C)(N[6]C[6])(SC){1|C<4>,1|H<1>,2|C<3>}	100.9490	0.000	1	101.0597	0.017	3	101.0597	0.017	3	100.7280	0.216	5	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	3:2:1:1:	3:2:2:	C[6]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[6]-3:N[6]-2:S-2:	S(C[6]N[6]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](N[6]C[6]C)(N[6]C[6])(SC)	S(C[6]N[6]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](N[6]C[6]C)(N[6]C[6])(SC){1|C<4>,2|O<1>}	101.1150	0.126	2	101.0597	0.017	3	101.0597	0.017	3	100.7280	0.216	5	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	3:2:1:1:	3:3:2:	C[6]-3:C-4:	C[5]-3:S-2:H-1:H-1:	N[6]-3:C[6]-3:S-2:	S(C[6]C[6]N[6])(CC[5]HH)	C(C[5]C[5]N[5])(SC[6])(H)2	C[6](N[6]C[6]Zn)(C[6]C[6]H)(SC)	S(C[6]C[6]N[6])(CC[5]HH)	C(C[5]C[5]N[5])(SC[6])(H)2	C[6](N[6]C[6]Zn)(C[6]C[6]H)(SC){1|C<3>,2|H<1>}	102.1300	0.000	1	102.1300	0.000	1	102.1300	0.000	1	101.6459	4.536	19	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	3:2:1:1:	3:3:2:	C[6]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](C[6]C[6]C)(C[6]N[6]H)(SC)	S(C[6]C[6]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](C[6]C[6]C)(C[6]N[6]H)(SC){1|Ni<5>,1|C<3>,1|S<2>}	100.1263	0.746	2	100.1263	0.557	2	102.6564	4.911	6	101.6459	4.536	19	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	3:2:1:1:	3:3:2:	C[6]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6]-3:C[6]-3:S-2:	S(C[6]C[6]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](C[6]C[6]H)2(SC)	S(C[6]C[6]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](C[6]C[6]H)2(SC){1|N<3>,2|C<3>}	103.9215	1.264	4	103.9215	1.599	4	102.6564	4.911	6	101.6459	4.536	19	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	3:2:1:1:	3:3:2:	C[6]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6]-3:N[6]-3:S-2:	S(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(SC)	S(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(SC){1|C<3>,2|H<1>}	103.0400	5.865	2	103.0400	34.395	2	101.1003	4.287	12	101.6459	4.536	19	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	3:2:1:1:	3:3:2:	C[6]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[6]-3:N[6]-3:S-2:	S(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](C[6]C[6]H)(N[6]C[6]O)(SC)	S(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[6])(H)2	C[6](C[6]C[6]H)(N[6]C[6]O)(SC){1|C<3>,2|H<1>}	100.7124	0.644	10	100.7124	0.415	10	101.1003	4.287	12	101.6459	4.536	19	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	4:2:1:1:	3:3:2:	C[6]-3:C-4:	C[5]-4:S-2:H-1:H-1:	C[6]-3:N[6]-3:S-2:	S(C[6]C[6]N[6])(CC[5]HH)	C(C[5]C[5]N[5]H)(SC[6])(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(SC)	S(C[6]C[6]N[6])(CC[5]HH)	C(C[5]C[5]N[5]H)(SC[6])(H)2	C[6](C[6]C[6]H)(N[6]C[6]H)(SC){1|C<3>,2|H<1>}	103.5390	0.000	1	103.5390	0.000	1	103.5390	0.000	1	102.1520	3.848	2	102.4946	3.556	135	102.4946	3.556	135
909	490	762	0:SP2_SP2_SP3	S	C	C[6]	3:4:	4:2:1:1:	3:3:2:	C[6]-3:C-4:	C[5]-4:S-2:H-1:H-1:	N[6]-3:C[6]-3:S-2:	S(C[6]C[6]N[6])(CC[5]HH)	C(C[5]C[5]2Co)(SC[6])(H)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(SC)	S(C[6]C[6]N[6])(CC[5]HH)	C(C[5]C[5]2Co)(SC[6])(H)2	C[6](N[6]C[6]Co)(C[6]C[6]H)(SC){1|C<3>,2|H<1>}	100.7650	0.000	1	100.7650	0.000	1	100.7650	0.000	1	102.1520	3.848	2	102.4946	3.556	135	102.4946	3.556	135