909	490	778	0:SP3_SP3_SPD5	S	C	C[3x3,3x5,12x6]	5:4:	2:1:1:1:	6:6:5:5:2:	C[3x3,3x5,12x6]-5:C-4:	S-2:H-1:H-1:H-1:	B[5x3,3x5,11x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-5:C[3x3,3x5,12x6]-5:S-2:	S(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CH3)	C(SC[3x3,3x5,12x6])(H)3	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2S)(SC)	S(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CH3)	C(SC[3x3,3x5,12x6])(H)3	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2S)(SC){1|B<6>,1|S<3>,5|H<1>}	100.8270	1.947	2	100.8270	3.792	2	102.6110	7.387	4	102.6110	7.387	4	102.6990	5.579	5	103.7656	3.577	14
909	490	778	0:SP3_SP3_SPD5	S	C	C[3x3,3x5,12x6]	5:4:	2:1:1:1:	6:6:5:5:2:	C[3x3,3x5,12x6]-5:C-4:	S-2:H-1:H-1:H-1:	B[5x3,3x5,11x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-5:C[3x3,3x5,12x6]-5:S-2:	S(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CH3)	C(SC[3x3,3x5,12x6])(H)3	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2N)(C[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2H)(SC)	S(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CH3)	C(SC[3x3,3x5,12x6])(H)3	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2N)(C[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2H)(SC){1|B<6>,1|H<2>,5|H<1>}	102.7160	0.000	1	102.7160	0.000	1	102.6110	7.387	4	102.6110	7.387	4	102.6990	5.579	5	103.7656	3.577	14
909	490	778	0:SP3_SP3_SPD5	S	C	C[3x3,3x5,12x6]	5:4:	2:1:1:1:	6:6:5:5:2:	C[3x3,3x5,12x6]-5:C-4:	S-2:H-1:H-1:H-1:	B[5x3,3x5,11x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-5:C[3x3,3x5,12x6]-5:S-2:	S(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CH3)	C(SC[3x3,3x5,12x6])(H)3	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2N)(C[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2S)(SC)	S(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CH3)	C(SC[3x3,3x5,12x6])(H)3	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2N)(C[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2S)(SC){1|B<6>,1|H<2>,5|H<1>}	106.0740	0.000	1	106.0740	0.000	1	102.6110	7.387	4	102.6110	7.387	4	102.6990	5.579	5	103.7656	3.577	14
909	490	778	0:SP3_SP3_SPD5	S	C	C[3x3,3x5,12x6]	5:4:	2:4:4:1:	6:6:5:5:2:	C[3x3,3x5,12x6]-5:C-4:	S-2:C-4:C-4:H-1:	B[5x3,3x5,11x6]-6:B[5x3,3x5,11x6]-6:C[3x3,3x5,12x6]-5:B[3x3,3x5,12x6]-5:S-2:	S(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CCCH)	C(SC[3x3,3x5,12x6])(CH3)2(H)	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[6a])(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(SC)	S(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CCCH)	C(SC[3x3,3x5,12x6])(CH3)2(H)	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[6a])(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(SC){1|B<6>,1|C<3>,1|N<2>,5|H<1>}	103.0510	0.000	1	103.0510	0.000	1	103.0510	0.000	1	103.0510	0.000	1	102.6990	5.579	5	103.7656	3.577	14
909	490	778	0:SP3_SP3_SPD5	S	C	C[3x3,4,3x5,14x6]	5:4:	2:3:1:1:	6:6:6:6:2:	C[3x3,4,3x5,14x6]-5:C-4:	S-2:C-3:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:S-2:	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)	C(SC[3x3,4,3x5,14x6])(COO)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]C)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)(SC)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)	C(SC[3x3,4,3x5,14x6])(COO)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]C)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)(SC){1|B<6>,1|S<2>,5|H<1>}	104.2908	1.065	5	103.8468	2.091	6	104.0459	2.020	7	104.2550	2.081	8	104.3581	1.917	9	103.7656	3.577	14
909	490	778	0:SP3_SP3_SPD5	S	C	C[3x3,4,3x5,14x6]	5:4:	2:3:1:1:	6:6:6:6:2:	C[3x3,4,3x5,14x6]-5:C-4:	S-2:C-3:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:S-2:	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)	C(SC[3x3,4,3x5,14x6])(COO)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]C)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)(SC)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)	C(SC[3x3,4,3x5,14x6])(COO)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]C)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)(SC){1|B<6>,1|S<3>,5|H<1>}	101.6270	0.000	1	103.8468	2.091	6	104.0459	2.020	7	104.2550	2.081	8	104.3581	1.917	9	103.7656	3.577	14
909	490	778	0:SP3_SP3_SPD5	S	C	C[3x3,4,3x5,14x6]	5:4:	2:3:1:1:	6:6:6:6:2:	C[3x3,4,3x5,14x6]-5:C-4:	S-2:C-3:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:S-2:	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)	C(SC[3x3,4,3x5,14x6])(COO)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]Co)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)(SC)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)	C(SC[3x3,4,3x5,14x6])(COO)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]Co)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)(SC){1|B<6>,1|S<2>,5|H<1>}	105.2400	0.000	1	105.2400	0.000	1	104.0459	2.020	7	104.2550	2.081	8	104.3581	1.917	9	103.7656	3.577	14
909	490	778	0:SP3_SP3_SPD5	S	C	C[3x3,4,3x5,14x6]	5:4:	2:3:1:1:	6:6:6:6:2:	C[3x3,4,3x5,14x6]-5:C-4:	S-2:C[6a]-3:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:S-2:	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]HH)	C(SC[3x3,4,3x5,14x6])(C[6a]C[6a]2)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(SC)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]HH)	C(SC[3x3,4,3x5,14x6])(C[6a]C[6a]2)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(SC){1|B<6>,1|P<4>,5|H<1>}	105.7190	0.000	1	105.7190	0.000	1	105.7190	0.000	1	104.2550	2.081	8	104.3581	1.917	9	103.7656	3.577	14
909	490	778	0:SP3_SP3_SPD5	S	C	C[3x3,4,3x5,14x6]	5:4:	2:4:3:1:	6:6:6:6:2:	C[3x3,4,3x5,14x6]-5:C-4:	S-2:C-4:C-3:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:S-2:	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCCH)	C(SC[3x3,4,3x5,14x6])(CCoCH)(COO)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]Co)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)(SC)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCCH)	C(SC[3x3,4,3x5,14x6])(CCoCH)(COO)(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]Co)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)(SC){1|B<6>,1|S<2>,5|H<1>}	105.1830	0.000	1	105.1830	0.000	1	105.1830	0.000	1	105.1830	0.000	1	104.3581	1.917	9	103.7656	3.577	14
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	2:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-2:O[5]-2:S-2:	S(C[5]N[5]O[5])(CH3)	C(SC[5])(H)3	C[5](N[5]N[5])(O[5]C[5])(SC)	S(C[5]N[5]O[5])(CH3)	C(SC[5])(H)3	C[5](N[5]N[5])(O[5]C[5])(SC){1|Cu<4>,1|C<3>}	98.6340	0.000	1	98.6340	0.000	1	98.6340	0.000	1	100.4381	1.350	8	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	2:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-2:S[5]-2:S-2:	S(C[5]N[5]S[5])(CH3)	C(SC[5])(H)3	C[5](N[5]N[5])(S[5]C[5])(SC)	S(C[5]N[5]S[5])(CH3)	C(SC[5])(H)3	C[5](N[5]N[5])(S[5]C[5])(SC){1|C<3>,1|V<6>}	100.4780	0.000	1	100.1581	0.166	5	100.1581	0.166	5	100.4381	1.350	8	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	2:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-2:S[5]-2:S-2:	S(C[5]N[5]S[5])(CH3)	C(SC[5])(H)3	C[5](N[5]N[5])(S[5]C[5])(SC)	S(C[5]N[5]S[5])(CH3)	C(SC[5])(H)3	C[5](N[5]N[5])(S[5]C[5])(SC){1|C<4>,1|S<1>}	100.2481	0.489	2	100.1581	0.166	5	100.1581	0.166	5	100.4381	1.350	8	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	2:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-2:S[5]-2:S-2:	S(C[5]N[5]S[5])(CH3)	C(SC[5])(H)3	C[5](N[5]N[5])(S[5]C[5])(SC)	S(C[5]N[5]S[5])(CH3)	C(SC[5])(H)3	C[5](N[5]N[5])(S[5]C[5])(SC){1|H<1>,1|N<3>}	99.9082	0.424	2	100.1581	0.166	5	100.1581	0.166	5	100.4381	1.350	8	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	2:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	S[5]-2:S[5]-2:S-2:	S(C[5]S[5]2)(CH3)	C(SC[5])(H)3	C[5](S[5]C[5])2(SC)	S(C[5]S[5]2)(CH3)	C(SC[5])(H)3	C[5](S[5]C[5])2(SC){2|C<4>}	101.9710	0.000	1	101.9710	0.000	1	101.9710	0.000	1	100.4381	1.350	8	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	2:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	Se[5]-2:Se[5]-2:S-2:	S(C[5]Se[5]2)(CH3)	C(SC[5])(H)3	C[5](Se[5]C[5])2(SC)	S(C[5]Se[5]2)(CH3)	C(SC[5])(H)3	C[5](Se[5]C[5])2(SC){1|C<3>,1|H<1>}	102.1090	0.000	1	102.1090	0.000	1	102.1090	0.000	1	100.4381	1.350	8	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	2:3:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-2:C[5]-3:S-2:	S(C[5]C[5]N[5])(CH3)	C(SC[5])(H)3	C[5](N[5]C[5,5])(C[5]C[5]C)(SC)	S(C[5]C[5]N[5])(CH3)	C(SC[5])(H)3	C[5](N[5]C[5,5])(C[5]C[5]C)(SC){1|H<1>,2|C<3>}	100.9500	0.000	1	100.9500	0.000	1	100.9500	0.000	1	100.9500	0.000	1	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]C[5]C)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]C[5]C)(S[5]C[5])(SC){1|H<1>,2|C<3>}	102.5120	0.000	1	102.5225	0.000	2	101.8632	2.589	231	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]C[5]C)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]C[5]C)(S[5]C[5])(SC){1|O<1>,2|H<1>}	102.5330	0.000	1	102.5225	0.000	2	101.8632	2.589	231	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]C[5]C)(S[5]S[5])(SC)	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]C[5]C)(S[5]S[5])(SC){1|C<3>}	104.7390	0.000	1	104.7390	0.000	1	101.8632	2.589	231	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]C[5]H)(S[5]S[5])(SC)	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]C[5]H)(S[5]S[5])(SC){1|S<1>}	103.1720	0.000	1	103.1720	0.000	1	101.8632	2.589	231	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]C[5]S[5])(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]C[5]S[5])(S[5]C[5])(SC){1|C<3>,1|N<2>,1|O<2>}	102.8850	0.477	2	102.8850	0.227	2	101.8632	2.589	231	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]S[5]C)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]S[5]C)(S[5]C[5])(SC){1|C<3>}	103.0782	0.878	5	103.0782	0.772	5	101.8632	2.589	231	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]S[5]H)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]S[5]H)(S[5]C[5])(SC){1|C<3>}	101.5230	0.000	1	101.5230	0.000	1	101.8632	2.589	231	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|Br<1>}	101.3680	0.788	2	101.8025	2.619	219	101.8632	2.589	231	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|C<3>}	101.7994	1.645	208	101.8025	2.619	219	101.8632	2.589	231	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|S<1>}	102.1526	0.836	7	101.8025	2.619	219	101.8632	2.589	231	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CH3)	C(SC[5])(H)3	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|S<2>}	101.3417	2.122	2	101.8025	2.619	219	101.8632	2.589	231	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:Se[5]-2:S-2:	S(C[5]Se[5]C[5])(CH3)	C(SC[5])(H)3	C[5](C[5]Se[5]S)(Se[5]C[5])(SC)	S(C[5]Se[5]C[5])(CH3)	C(SC[5])(H)3	C[5](C[5]Se[5]S)(Se[5]C[5])(SC){1|C<3>}	100.4957	3.021	2	100.4957	9.128	2	100.4957	9.128	2	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-3:N[5]-2:S-2:	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]C[5]C)(N[5]C[5])(SC)	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]C[5]C)(N[5]C[5])(SC){1|C<3>,1|O<1>}	99.1775	0.000	1	99.1775	0.000	1	100.3814	4.621	8	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-3:N[5]-2:S-2:	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]C[6a]C[5])(N[5]C[5])(SC)	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]C[6a]C[5])(N[5]C[5])(SC){1|O<1>,3|C<3>}	99.3038	1.009	3	99.3038	1.018	3	100.3814	4.621	8	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-3:N[5]-2:S-2:	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]C[6a]N[5])(N[5]N[5])(SC)	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]C[6a]N[5])(N[5]N[5])(SC){1|C<4>,2|C<3>}	98.4045	0.000	1	98.4045	0.000	1	100.3814	4.621	8	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-3:N[5]-2:S-2:	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]N[5]Ni)(N[5]C[5])(SC)	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]N[5]Ni)(N[5]C[5])(SC){1|Ni<6>,1|N<4>}	102.5193	1.969	3	102.5193	3.879	3	100.3814	4.621	8	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-3:S[5]-2:S-2:	S(C[5]N[5]S[5])(CH3)	C(SC[5])(H)3	C[5](N[5]C[5]Pt)(S[5]C[5])(SC)	S(C[5]N[5]S[5])(CH3)	C(SC[5])(H)3	C[5](N[5]C[5]Pt)(S[5]C[5])(SC){4|H<1>}	103.8910	0.776	2	103.8910	0.603	2	103.8910	0.603	2	101.8198	2.754	243	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:3:2:	C[5]-3:C-4:	S-2:F-1:F-1:F-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CF3)	C(SC[5])(F)3	C[5](N[5]C[5]C)2(SC)	S(C[5]N[5]2)(CF3)	C(SC[5])(F)3	C[5](N[5]C[5]C)2(SC){2|C<4>}	97.4742	0.000	1	97.4742	0.000	1	97.4742	0.000	1	102.4769	9.259	25	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:3:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:S-2:	S(C[5]C[5,6a]C[5])(CH3)	C(SC[5])(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(SC)	S(C[5]C[5,6a]C[5])(CH3)	C(SC[5])(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(SC){1|H<1>,1|O<1>,4|C<3>}	107.0920	0.000	1	107.0920	0.000	1	104.7297	6.996	3	102.4769	9.259	25	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:3:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:S-2:	S(C[5]C[5,6a]C[5])(CH3)	C(SC[5])(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]H)(SC)	S(C[5]C[5,6a]C[5])(CH3)	C(SC[5])(H)3	C[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]H)(SC){1|H<1>,2|C<3>}	101.8720	0.000	1	101.8720	0.000	1	104.7297	6.996	3	102.4769	9.259	25	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:3:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:S-2:	S(C[5]C[5,6a]C[5])(CH3)	C(SC[5])(H)3	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[6a]C[5])(SC)	S(C[5]C[5,6a]C[5])(CH3)	C(SC[5])(H)3	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[6a]C[5])(SC){1|O<1>,5|C<3>}	105.2250	0.000	1	105.2250	0.000	1	104.7297	6.996	3	102.4769	9.259	25	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:3:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:C[5]-3:S-2:	S(C[5]C[5]2)(CH3)	C(SC[5])(H)3	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(SC)	S(C[5]C[5]2)(CH3)	C(SC[5])(H)3	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(SC){2|C<3>}	100.3380	0.000	1	100.3380	0.000	1	101.7525	5.680	4	102.4769	9.259	25	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:3:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:C[5]-3:S-2:	S(C[5]C[5]2)(CH3)	C(SC[5])(H)3	C[5](C[5]C[5]N[5])(C[5]C[5]S)(SC)	S(C[5]C[5]2)(CH3)	C(SC[5])(H)3	C[5](C[5]C[5]N[5])(C[5]C[5]S)(SC){1|N<2>,2|C<3>}	100.6310	0.000	1	100.6310	0.000	1	101.7525	5.680	4	102.4769	9.259	25	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:3:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:C[5]-3:S-2:	S(C[5]C[5]2)(CH3)	C(SC[5])(H)3	C[5](C[5]C[5]S)(C[5]N[5]C)(SC)	S(C[5]C[5]2)(CH3)	C(SC[5])(H)3	C[5](C[5]C[5]S)(C[5]N[5]C)(SC){1|C<3>}	100.7220	0.000	1	100.7220	0.000	1	101.7525	5.680	4	102.4769	9.259	25	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:3:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:C[5]-3:S-2:	S(C[5]C[5]2)(CH3)	C(SC[5])(H)3	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(SC)	S(C[5]C[5]2)(CH3)	C(SC[5])(H)3	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(SC){1|Ru<8>,1|N<2>,2|C<3>}	105.3190	0.000	1	105.3190	0.000	1	101.7525	5.680	4	102.4769	9.259	25	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:3:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:N[5]-3:S-2:	S(C[5]C[5]N[5])(CH3)	C(SC[5])(H)3	C[5](C[5]O[5]N)(N[5]N[5]C)(SC)	S(C[5]C[5]N[5])(CH3)	C(SC[5])(H)3	C[5](C[5]O[5]N)(N[5]N[5]C)(SC)	99.3793	0.351	4	99.3793	0.123	4	99.3793	0.123	4	102.4769	9.259	25	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:3:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-3:C[5]-3:S-2:	S(C[5]C[5]N[5])(CH3)	C(SC[5])(H)3	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]N)(SC)	S(C[5]C[5]N[5])(CH3)	C(SC[5])(H)3	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]N)(SC){2|O<2>,4|C<3>}	104.1490	3.355	2	104.1490	11.253	2	104.7433	6.686	3	102.4769	9.259	25	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:3:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-3:C[5]-3:S-2:	S(C[5]C[5]N[5])(CH3)	C(SC[5])(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]Cl)(SC)	S(C[5]C[5]N[5])(CH3)	C(SC[5])(H)3	C[5](N[5]C[6a]C[5])(C[5]C[5]Cl)(SC){1|O<1>,3|C<3>}	105.9320	0.000	1	105.9320	0.000	1	104.7433	6.686	3	102.4769	9.259	25	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:3:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]C[5,5]C[6a])2(SC)	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]C[5,5]C[6a])2(SC){2|H<1>,2|O<2>,4|C<3>}	107.9550	3.065	2	107.9550	9.392	2	103.1501	8.529	10	102.4769	9.259	25	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:3:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(SC)	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(SC){2|C<3>}	101.5010	0.000	1	101.5010	0.000	1	103.1501	8.529	10	102.4769	9.259	25	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:3:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]C[5,6a]Re)(N[5]C[5,6a]C)(SC)	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]C[5,6a]Re)(N[5]C[5,6a]C)(SC){2|C<3>}	102.5375	1.494	4	102.5375	2.231	4	103.1501	8.529	10	102.4769	9.259	25	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:3:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]C[5]O)2(SC)	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]C[5]O)2(SC){2|H<1>}	101.5090	0.000	1	101.5090	0.000	1	103.1501	8.529	10	102.4769	9.259	25	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:3:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]C[5]Zn)(N[5]C[5]C)(SC)	S(C[5]N[5]2)(CH3)	C(SC[5])(H)3	C[5](N[5]C[5]Zn)(N[5]C[5]C)(SC){2|H<1>}	101.2155	0.322	2	101.2155	0.104	2	103.1501	8.529	10	102.4769	9.259	25	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	3:4:2:	C[5]-3:C-4:	S-2:F-1:F-1:F-1:	C[5]-3:C[5]-4:S-2:	S(C[5]C[5]2)(CF3)	C(SC[5])(F)3	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(SC)	S(C[5]C[5]2)(CF3)	C(SC[5])(F)3	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(SC){1|H<1>,3|C<3>}	100.4500	0.000	1	100.4500	0.000	1	100.4500	0.000	1	100.4500	0.000	1	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	4:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[3,5]-4:N[5]-2:S-2:	S(C[5]C[3,5]N[5])(CH3)	C(SC[5])(H)3	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5])(SC)	S(C[5]C[3,5]N[5])(CH3)	C(SC[5])(H)3	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5])(SC){5|H<1>}	102.1285	1.266	2	102.1285	1.604	2	102.1285	1.604	2	101.4121	1.328	7	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	4:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5,5]-4:N[5]-2:S-2:	S(C[5]C[5,5]N[5])(CH3)	C(SC[5])(H)3	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,5])(SC)	S(C[5]C[5,5]N[5])(CH3)	C(SC[5])(H)3	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,5])(SC){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	101.6690	0.000	1	101.6690	0.000	1	100.5207	0.989	3	101.4121	1.328	7	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	4:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5,5]-4:N[5]-2:S-2:	S(C[5]C[5,5]N[5])(CH3)	C(SC[5])(H)3	C[5](C[5,5]C[5]3)(N[5]C[5,5])(SC)	S(C[5]C[5,5]N[5])(CH3)	C(SC[5])(H)3	C[5](C[5,5]C[5]3)(N[5]C[5,5])(SC){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	99.9465	0.000	2	99.9465	0.000	2	100.5207	0.989	3	101.4121	1.328	7	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:1:1:1:	4:2:2:	C[5]-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-4:N[5]-2:S-2:	S(C[5]C[5]N[5])(CH3)	C(SC[5])(H)3	C[5](C[5]C[5]CC)(N[5]C[5])(SC)	S(C[5]C[5]N[5])(CH3)	C(SC[5])(H)3	C[5](C[5]C[5]CC)(N[5]C[5])(SC){1|C<3>,2|H<1>}	102.0330	0.455	2	102.0330	0.207	2	102.0330	0.207	2	101.4121	1.328	7	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:2:1:1:	3:3:2:	C[5]-3:C-4:	S-2:S-2:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CHHS)	C(SC[5])2(H)2	C[5](N[5]B[6,6]C[5])(N[5]C[5]C)(SC)	S(C[5]N[5]2)(CHHS)	C(SC[5])2(H)2	C[5](N[5]B[6,6]C[5])(N[5]C[5]C)(SC){1|N<3>,2|C<4>,2|H<1>}	103.1270	0.000	1	103.1270	0.000	1	100.1252	4.764	7	100.1252	4.764	7	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:2:1:1:	3:3:2:	C[5]-3:C-4:	S-2:S-2:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CHHS)	C(SC[5])2(H)2	C[5](N[5]C[5]B)(N[5]C[5]C)(SC)	S(C[5]N[5]2)(CHHS)	C(SC[5])2(H)2	C[5](N[5]C[5]B)(N[5]C[5]C)(SC){2|H<1>}	100.2359	2.088	4	100.2359	4.360	4	100.1252	4.764	7	100.1252	4.764	7	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:2:1:1:	3:3:2:	C[5]-3:C-4:	S-2:S-2:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CHHS)	C(SC[5])2(H)2	C[5](N[5]C[5]Re)(N[5]C[5]C)(SC)	S(C[5]N[5]2)(CHHS)	C(SC[5])2(H)2	C[5](N[5]C[5]Re)(N[5]C[5]C)(SC){2|H<1>}	98.4029	0.716	2	98.4029	0.513	2	100.1252	4.764	7	100.1252	4.764	7	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:3:1:1:	2:2:2:	C[5]-3:C-4:	S-2:C-3:H-1:H-1:	N[5]-2:N[5]-2:S-2:	S(C[5]N[5]2)(CCHH)	C(SC[5])(COO)(H)2	C[5](N[5]C[5])(N[5]N[5])(SC)	S(C[5]N[5]2)(CCHH)	C(SC[5])(COO)(H)2	C[5](N[5]C[5])(N[5]N[5])(SC){1|C<4>}	99.0425	0.000	1	99.0425	0.000	1	99.0425	0.000	1	99.0425	0.000	1	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:3:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-3:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CNO)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CNO)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|C<3>}	101.2360	0.868	2	101.2360	0.754	2	101.9275	1.128	4	102.1970	0.937	6	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:3:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-3:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(COO)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(COO)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|S<1>}	102.6190	0.847	2	102.6190	0.718	2	101.9275	1.128	4	102.1970	0.937	6	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:3:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-3:H-1:H-1:	N[5]-3:N[5]-2:S-2:	S(C[5]N[5]2)(CCHH)	C(SC[5])(COO)(H)2	C[5](N[5]N[5]Co)(N[5]C[5])(SC)	S(C[5]N[5]2)(CCHH)	C(SC[5])(COO)(H)2	C[5](N[5]N[5]Co)(N[5]C[5])(SC){1|Co<6>,1|C<3>}	103.1990	0.000	1	103.1990	0.000	1	102.7360	0.429	2	102.1970	0.937	6	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:3:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-3:H-1:H-1:	N[5]-3:N[5]-2:S-2:	S(C[5]N[5]2)(CCHH)	C(SC[5])(COO)(H)2	C[5](N[5]N[5]Ni)(N[5]C[5])(SC)	S(C[5]N[5]2)(CCHH)	C(SC[5])(COO)(H)2	C[5](N[5]N[5]Ni)(N[5]C[5])(SC){1|Ni<6>,1|C<3>}	102.2730	0.000	1	102.2730	0.000	1	102.7360	0.429	2	102.1970	0.937	6	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:3:1:1:	3:3:2:	C[5]-3:C-4:	S-2:C-3:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CCHH)	C(SC[5])(CCH)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(SC)	S(C[5]N[5]2)(CCHH)	C(SC[5])(CCH)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(SC){2|H<1>}	100.6930	0.000	1	100.6930	0.000	1	100.6930	0.000	1	100.6930	0.000	1	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	2:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	N[5]-2:S[5]-2:S-2:	S(C[5]N[5]S[5])(CCHH)	C(SC[5])(CH3)(H)2	C[5](N[5]C[5])(S[5]C[5])(SC)	S(C[5]N[5]S[5])(CCHH)	C(SC[5])(CH3)(H)2	C[5](N[5]C[5])(S[5]C[5])(SC){1|O<1>,2|C<4>}	101.1850	0.000	1	101.1850	0.000	1	100.9335	0.127	2	101.1802	0.226	5	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	2:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	N[5]-2:S[5]-2:S-2:	S(C[5]N[5]S[5])(CCHH)	C(SC[5])(CHHS)(H)2	C[5](N[5]C[5])(S[5]C[5])(SC)	S(C[5]N[5]S[5])(CCHH)	C(SC[5])(CHHS)(H)2	C[5](N[5]C[5])(S[5]C[5])(SC){4|H<1>}	100.6820	0.000	1	100.6820	0.000	1	100.9335	0.127	2	101.1802	0.226	5	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	2:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	Se[5]-2:N[5]-2:S-2:	S(C[5]Se[5]N[5])(CCHH)	C(SC[5])(CHHS)(H)2	C[5](Se[5]C[5,6a])(N[5]C[5,6a])(SC)	S(C[5]Se[5]N[5])(CCHH)	C(SC[5])(CHHS)(H)2	C[5](Se[5]C[5,6a])(N[5]C[5,6a])(SC){2|C<3>}	101.3447	0.536	3	101.3447	0.287	3	101.3447	0.287	3	101.1802	0.226	5	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5,6a]-3:N[5]-2:S-2:	S(C[5]C[5,6a]N[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(SC)	S(C[5]C[5,6a]N[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(SC){1|H<1>,3|C<3>}	101.3860	1.158	2	101.3860	1.342	2	101.3860	1.342	2	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]C[5]S)(S[5]S[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]C[5]S)(S[5]S[5])(SC){1|S<1>}	103.3650	0.000	1	103.3650	0.000	1	102.0768	2.488	187	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]N[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]N[5]S)(S[5]C[5])(SC){1|C<3>,1|C<4>}	102.5390	0.000	1	101.0078	2.445	4	102.0768	2.488	187	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]N[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]N[5]S)(S[5]C[5])(SC){1|C<4>,1|S<1>}	100.4974	1.451	3	101.0078	2.445	4	102.0768	2.488	187	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]C)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]C)(S[5]C[5])(SC){1|C<3>}	100.8594	0.979	6	100.8594	0.958	6	102.0768	2.488	187	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]H)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]H)(S[5]C[5])(SC){1|C<3>}	102.3190	0.000	1	101.9530	0.268	2	102.0768	2.488	187	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]H)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]H)(S[5]C[5])(SC){1|S<1>}	101.5870	0.000	1	101.9530	0.268	2	102.0768	2.488	187	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|C<3>}	101.9081	1.667	94	101.8858	2.686	101	102.0768	2.488	187	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|N<2>}	102.4900	2.056	2	101.8858	2.686	101	102.0768	2.488	187	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|S<1>}	101.2257	0.878	5	101.8858	2.686	101	102.0768	2.488	187	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHO)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CCHO)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|C<3>}	103.4795	1.411	12	103.4795	1.991	12	102.0768	2.488	187	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CH3)(H)2	C[5](C[5]C[5]H)(S[5]S[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CH3)(H)2	C[5](C[5]C[5]H)(S[5]S[5])(SC){1|S<1>}	102.9680	0.000	1	102.9680	0.000	1	102.0768	2.488	187	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CH3)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CH3)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|C<3>}	102.2012	1.371	30	102.2012	1.879	30	102.0768	2.488	187	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CHHO)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CHHO)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|C<3>}	102.6073	1.293	22	102.5118	1.763	24	102.0768	2.488	187	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CHHO)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CHHO)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|S<1>}	101.4620	1.749	2	102.5118	1.763	24	102.0768	2.488	187	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CHHS)(H)2	C[5](C[5]S[5]H)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CHHS)(H)2	C[5](C[5]S[5]H)(S[5]C[5])(SC){1|C<3>}	101.2622	1.519	4	101.2622	2.307	4	102.0768	2.488	187	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CHHS)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(SC[5])(CHHS)(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|S<1>}	102.6700	2.527	2	102.6700	6.387	2	102.0768	2.488	187	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:Se[5]-2:S-2:	S(C[5]Se[5]C[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]Se[5]S)(Se[5]C[5])(SC)	S(C[5]Se[5]C[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]Se[5]S)(Se[5]C[5])(SC){1|C<3>}	102.7025	0.483	2	102.7025	0.233	2	102.7025	0.233	2	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	N[5]-3:N[5]-2:S-2:	S(C[5]N[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C[5](N[5]C[5]C)(N[5]C[5])(SC)	S(C[5]N[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C[5](N[5]C[5]C)(N[5]C[5])(SC){1|O<1>,2|C<3>}	101.8290	0.000	1	101.8290	0.000	1	101.8290	0.000	1	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	N[5]-3:S[5]-2:S-2:	S(C[5]N[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](N[5]C[5,6a]Pd)(S[5]C[5,6a])(SC)	S(C[5]N[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](N[5]C[5,6a]Pd)(S[5]C[5,6a])(SC){2|C<3>}	101.8840	0.000	1	101.8840	0.000	1	102.5913	0.597	3	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	N[5]-3:S[5]-2:S-2:	S(C[5]N[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](N[5]N[5]C)(S[5]C[5])(SC)	S(C[5]N[5]S[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](N[5]N[5]C)(S[5]C[5])(SC){1|H<1>}	103.4160	0.000	1	103.4160	0.000	1	102.5913	0.597	3	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	N[5]-3:S[5]-2:S-2:	S(C[5]N[5]S[5])(CCHH)	C(SC[5])(CH3)(H)2	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SC)	S(C[5]N[5]S[5])(CCHH)	C(SC[5])(CH3)(H)2	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SC){2|C<3>}	102.4740	0.000	1	102.4740	0.000	1	102.5913	0.597	3	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:2:2:	C[5]-3:C-4:	S-2:Si-4:H-1:H-1:	N[5]-3:S[5]-2:S-2:	S(C[5]N[5]S[5])(CSiHH)	C(SC[5])(SiC3)(H)2	C[5](N[5]C[5]C)(S[5]C[5])(SC)	S(C[5]N[5]S[5])(CSiHH)	C(SC[5])(SiC3)(H)2	C[5](N[5]C[5]C)(S[5]C[5])(SC){4|H<1>}	104.7590	0.000	1	104.7590	0.000	1	104.7590	0.000	1	102.0964	2.438	196	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:3:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5,6a]-3:C[4,5]-3:S-2:	S(C[5]C[5,6a]C[4,5])(CCHH)	C(SC[5])(CHHS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[4])(SC)	S(C[5]C[5,6a]C[4,5])(CCHH)	C(SC[5])(CHHS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[4])(SC){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	100.6810	0.000	1	100.6810	0.000	1	100.6810	0.000	1	101.6401	2.136	17	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:3:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:C[5]-3:S-2:	S(C[5]C[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]S)2(SC)	S(C[5]C[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]S)2(SC)	100.0080	0.000	1	100.0080	0.000	1	102.0023	3.002	3	101.6401	2.136	17	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:3:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:C[5]-3:S-2:	S(C[5]C[5]2)(CCHH)	C(SC[5])(CH3)(H)2	C[5](C[5]C[5]S)(C[5]N[5]N)(SC)	S(C[5]C[5]2)(CCHH)	C(SC[5])(CH3)(H)2	C[5](C[5]C[5]S)(C[5]N[5]N)(SC){1|N<2>}	102.9995	0.193	2	102.9995	0.037	2	102.0023	3.002	3	101.6401	2.136	17	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:3:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:N[5]-3:S-2:	S(C[5]C[5]N[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]S)(N[5]C[5]C)(SC)	S(C[5]C[5]N[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]S)(N[5]C[5]C)(SC){1|C<3>}	104.4480	0.000	1	101.9258	4.353	4	101.9258	4.353	4	101.6401	2.136	17	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:3:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:N[5]-3:S-2:	S(C[5]C[5]N[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]S)(N[5]C[5]C)(SC)	S(C[5]C[5]N[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]S[5]S)(N[5]C[5]C)(SC){1|S<1>}	101.0851	1.513	3	101.9258	4.353	4	101.9258	4.353	4	101.6401	2.136	17	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:3:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C[5](N[5]C[5,6a]Pd)(N[5]C[5,6a]H)(SC)	S(C[5]N[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C[5](N[5]C[5,6a]Pd)(N[5]C[5,6a]H)(SC){2|C<3>}	101.5800	0.000	1	101.5800	0.000	1	101.4989	1.661	9	101.6401	2.136	17	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:3:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(SC)	S(C[5]N[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(SC){2|H<1>}	102.2295	1.232	4	102.2295	1.517	4	101.4989	1.661	9	101.6401	2.136	17	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:3:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C[5](N[5]C[5]C)2(SC)	S(C[5]N[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C[5](N[5]C[5]C)2(SC){2|H<1>}	100.7800	0.000	1	100.7800	0.000	1	101.4989	1.661	9	101.6401	2.136	17	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:3:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CCHH)	C(SC[5])(CHHN)(H)2	C[5](N[5]C[5,6a]H)2(SC)	S(C[5]N[5]2)(CCHH)	C(SC[5])(CHHN)(H)2	C[5](N[5]C[5,6a]H)2(SC){2|C<3>}	100.7374	1.473	3	100.7374	2.171	3	101.4989	1.661	9	101.6401	2.136	17	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	3:4:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-3:C[5]-4:S-2:	S(C[5]C[5]2)(CCHH)	C(SC[5])(CH3)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC)	S(C[5]C[5]2)(CCHH)	C(SC[5])(CH3)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC){1|O<1>,2|C<3>,2|F<1>}	103.0710	0.000	1	103.0710	0.000	1	103.0710	0.000	1	103.0710	0.000	1	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	4:3:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:S-2:	S(C[5]C[5,6]C[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]C)(SC)	S(C[5]C[5,6]C[5])(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]C)(SC){1|S<4>,2|H<1>,3|C<3>}	101.7490	0.000	1	101.7490	0.000	1	101.7490	0.000	1	102.4309	2.140	11	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	4:3:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-4:C[5]-3:S-2:	S(C[5]C[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]N[5]CC)(C[5]C[5]C)(SC)	S(C[5]C[5]2)(CCHH)	C(SC[5])(CCHH)(H)2	C[5](C[5]N[5]CC)(C[5]C[5]C)(SC){1|O<1>,2|C<4>}	104.4600	0.000	1	104.4600	0.000	1	102.4991	2.321	10	102.4309	2.140	11	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	4:3:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-4:C[5]-3:S-2:	S(C[5]C[5]2)(CCHH)	C(SC[5])(CH3)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC)	S(C[5]C[5]2)(CCHH)	C(SC[5])(CH3)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC){1|O<1>,2|H<1>,4|C<3>}	104.8110	0.000	2	104.8110	0.000	2	102.4991	2.321	10	102.4309	2.140	11	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:1:1:	4:3:2:	C[5]-3:C-4:	S-2:C-4:H-1:H-1:	C[5]-4:C[5]-3:S-2:	S(C[5]C[5]2)(CCHH)	C(SC[5])(CHHN)(H)2	C[5](C[5]C[4,5]HH)(C[5]N[4,5]C)(SC)	S(C[5]C[5]2)(CCHH)	C(SC[5])(CHHN)(H)2	C[5](C[5]C[4,5]HH)(C[5]N[4,5]C)(SC){1|C<3>,1|C<4>,1|H<1>}	101.5584	0.164	7	101.5584	0.027	7	102.4991	2.321	10	102.4309	2.140	11	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:3:1:	3:3:2:	C[5]-3:C-4:	S-2:C-4:C-3:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CCCH)	C(SC[5])(CCHH)(COO)(H)	C[5](N[5]C[5,6a]H)2(SC)	S(C[5]N[5]2)(CCCH)	C(SC[5])(CCHH)(COO)(H)	C[5](N[5]C[5,6a]H)2(SC){2|C<3>}	101.1090	0.000	1	101.1090	0.000	1	101.1090	0.000	1	101.1090	0.000	1	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:4:1:	3:2:2:	C[5]-3:C-4:	S-2:C-4:C-4:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCCH)	C(SC[5])(CCHH)(CH3)(H)	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCCH)	C(SC[5])(CCHH)(CH3)(H)	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|C<3>}	104.2648	1.573	6	104.2648	2.476	6	104.2648	2.476	6	103.9789	2.636	7	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:4:1:	3:2:2:	C[5]-3:C-4:	S-2:P-4:P-4:H-1:	N[5]-3:S[5]-2:S-2:	S(C[5]N[5]S[5])(CHPP)	C(SC[5])(PO3)2(H)	C[5](N[5]C[5]H)(S[5]C[5])(SC)	S(C[5]N[5]S[5])(CHPP)	C(SC[5])(PO3)2(H)	C[5](N[5]C[5]H)(S[5]C[5])(SC){2|H<1>}	102.2630	0.000	1	102.2630	0.000	1	102.2630	0.000	1	103.9789	2.636	7	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	2:4:4:4:	3:3:2:	C[5]-3:C-4:	S-2:C-4:C-4:C-4:	C[5]-3:C[5]-3:S-2:	S(C[5]C[5]2)(CC3)	C(SC[5])(CH3)3	C[5](C[5]C[5]H)(C[5]O[5]O)(SC)	S(C[5]C[5]2)(CC3)	C(SC[5])(CH3)3	C[5](C[5]C[5]H)(C[5]O[5]O)(SC){1|C<4>,1|H<1>}	103.1457	0.222	3	103.1457	0.049	3	103.1457	0.049	3	103.1457	0.049	3	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	2:2:2:	C[5]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5]-2:S[5]-2:S-2:	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6a,6a]C[6a])(SC[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(SC)	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6a,6a]C[6a])(SC[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(SC){4|H<1>}	101.0687	0.825	3	101.0687	0.680	3	100.5266	1.504	14	100.5266	1.504	14	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	2:2:2:	C[5]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5]-2:S[5]-2:S-2:	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(SC)	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(SC){1|C<4>,3|H<1>}	99.0662	0.000	1	100.4946	1.310	8	100.5266	1.504	14	100.5266	1.504	14	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	2:2:2:	C[5]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5]-2:S[5]-2:S-2:	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(SC)	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(SC){4|H<1>}	100.6986	1.067	7	100.4946	1.310	8	100.5266	1.504	14	100.5266	1.504	14	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	2:2:2:	C[5]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5]-2:S[5]-2:S-2:	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](N[5]N[5])(S[5]C[5])(SC)	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](N[5]N[5])(S[5]C[5])(SC){1|Pd<4>,1|N<3>}	99.0847	1.299	2	99.0847	1.687	2	100.5266	1.504	14	100.5266	1.504	14	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	2:2:2:	C[5]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5]-2:S[5]-2:S-2:	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5])(H)2	C[5](N[5]N[5])(S[5]C[5])(SC)	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5])(H)2	C[5](N[5]N[5])(S[5]C[5])(SC){1|Ni<6>,1|C<4>}	102.0400	0.000	1	102.0400	0.000	1	100.5266	1.504	14	100.5266	1.504	14	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	3:2:2:	C[5]-3:C-4:	C-3:S-2:H-1:H-1:	N[5]-3:N[5]-2:S-2:	S(C[5]N[5]2)(CCHH)	C(CC[6a]O)(SC[5])(H)2	C[5](N[5]C[6a]C[5])(N[5]C[5])(SC)	S(C[5]N[5]2)(CCHH)	C(CC[6a]O)(SC[5])(H)2	C[5](N[5]C[6a]C[5])(N[5]C[5])(SC){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	97.6658	0.663	2	97.6658	0.440	2	97.6658	0.440	2	101.4156	3.802	31	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	3:2:2:	C[5]-3:C-4:	C[6]-3:S-2:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CC[6]HH)	C(C[6]C[6]N[6])(SC[5])(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CC[6]HH)	C(C[6]C[6]N[6])(SC[5])(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|C<3>}	100.3742	2.787	2	100.3742	7.768	2	100.3742	7.768	2	101.4156	3.802	31	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	3:2:2:	C[5]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](C[5]S[5]H)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](C[5]S[5]H)(S[5]C[5])(SC){1|C<3>}	100.6810	0.000	1	100.4920	0.071	2	101.7270	2.832	26	101.4156	3.802	31	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	3:2:2:	C[5]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](C[5]S[5]H)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](C[5]S[5]H)(S[5]C[5])(SC){1|S<1>}	100.3030	0.000	1	100.4920	0.071	2	101.7270	2.832	26	101.4156	3.802	31	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	3:2:2:	C[5]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|C<3>}	100.4340	1.476	7	101.8633	3.344	21	101.7270	2.832	26	101.4156	3.802	31	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	3:2:2:	C[5]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|S<1>}	102.5780	1.578	14	101.8633	3.344	21	101.7270	2.832	26	101.4156	3.802	31	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	3:2:2:	C[5]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5])(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CC[6a]HH)	C(C[6a]C[6a]N[6a])(SC[5])(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|C<3>}	101.5957	0.426	3	101.5957	0.182	3	101.7270	2.832	26	101.4156	3.802	31	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	3:2:2:	C[5]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5]-3:S[5]-2:S-2:	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6,6a]C[6a])(SC[5])(H)2	C[5](N[5]C[5,6a]Pd)(S[5]C[5,6a])(SC)	S(C[5]N[5]S[5])(CC[6a]HH)	C(C[6a]C[6,6a]C[6a])(SC[5])(H)2	C[5](N[5]C[5,6a]Pd)(S[5]C[5,6a])(SC){2|C<3>}	102.9030	0.000	1	102.9030	0.000	1	102.9030	0.000	1	101.4156	3.802	31	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	3:3:2:	C[5]-3:C-4:	C[5a]-3:S-2:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CC[5a]HH)	C(C[5a]C[5a]O[5a])(SC[5])(H)2	C[5](N[5]C[5,6a]H)2(SC)	S(C[5]N[5]2)(CC[5a]HH)	C(C[5a]C[5a]O[5a])(SC[5])(H)2	C[5](N[5]C[5,6a]H)2(SC){2|C<3>}	102.1770	0.000	1	102.1770	0.000	1	102.1770	0.000	1	102.2556	1.912	12	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	3:3:2:	C[5]-3:C-4:	C[6]-3:S-2:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CC[6]HH)	C(C[6]C[6]N[6])(SC[5])(H)2	C[5](N[5]C[5,6]Cu)(N[5]C[5,6]H)(SC)	S(C[5]N[5]2)(CC[6]HH)	C(C[6]C[6]N[6])(SC[5])(H)2	C[5](N[5]C[5,6]Cu)(N[5]C[5,6]H)(SC){2|C<3>}	102.3150	0.000	1	102.3150	0.000	1	102.8950	1.984	3	102.2556	1.912	12	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	3:3:2:	C[5]-3:C-4:	C[6]-3:S-2:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CC[6]HH)	C(C[6]C[6]N[6])(SC[5])(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(SC)	S(C[5]N[5]2)(CC[6]HH)	C(C[6]C[6]N[6])(SC[5])(H)2	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(SC){2|C<3>}	103.1850	1.861	2	103.1850	3.464	2	102.8950	1.984	3	102.2556	1.912	12	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	3:3:2:	C[5]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(SC)	S(C[5]N[5]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](N[5]C[5]C)(N[5]C[5]H)(SC){2|H<1>}	100.4714	1.284	3	100.4714	1.648	3	102.0256	2.201	8	102.2556	1.912	12	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	3:2:1:1:	3:3:2:	C[5]-3:C-4:	C[6a]-3:S-2:H-1:H-1:	N[5]-3:N[5]-3:S-2:	S(C[5]N[5]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](N[5]C[5]Cu)(N[5]C[5]C)(SC)	S(C[5]N[5]2)(CC[6a]HH)	C(C[6a]C[6a]2)(SC[5])(H)2	C[5](N[5]C[5]Cu)(N[5]C[5]C)(SC){2|H<1>}	102.9582	0.358	5	102.9582	0.128	5	102.0256	2.201	8	102.2556	1.912	12	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C-4:	C-4:S-2:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(CBrHH)(SC[5])(H)2	C[5](C[5]S[5]Br)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(CBrHH)(SC[5])(H)2	C[5](C[5]S[5]Br)(S[5]C[5])(SC){1|S<1>}	101.0710	0.000	1	101.0710	0.000	1	101.9597	1.735	3	101.5474	1.382	5	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C-4:	C-4:S-2:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CCHH)	C(CBrHH)(SC[5])(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CCHH)	C(CBrHH)(SC[5])(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|S<1>}	102.4040	1.512	2	102.4040	2.286	2	101.9597	1.735	3	101.5474	1.382	5	101.8767	2.987	603	101.8767	2.987	603
909	490	818	0:SP2_SP2_SP3	S	C	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C-4:	C[5]-4:S-2:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(CC[5]HH)	C(C[5]C[5]2Fe)(SC[5])(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC)	S(C[5]C[5]S[5])(CC[5]HH)	C(C[5]C[5]2Fe)(SC[5])(H)2	C[5](C[5]S[5]S)(S[5]C[5])(SC){1|S<1>}	100.9290	0.884	2	100.9290	0.781	2	100.9290	0.781	2	101.5474	1.382	5	101.8767	2.987	603	101.8767	2.987	603
909	490	863	0:SP2_SP2_SP3	S	C	O	4:1:	2:1:1:1:	2:	C-4:O-1:	S-2:H-1:H-1:H-1:	S-2:	S(CH3)(O)	C(SO)(H)3	O(SC)	S(CH3)(O)	C(SO)(H)3	O(SC)	107.8900	0.000	1	107.8900	0.000	1	107.8900	0.000	1	107.8900	0.000	1	107.8900	0.000	1	107.8900	0.000	1
909	490	874	0:SP3_SP3_SP3	S	C	B[6]	4:4:	2:1:1:1:	3:2:3:2:	B[6]-4:C-4:	S-2:H-1:H-1:H-1:	S[6]-3:S[6]-2:S-3:S-2:	S(B[6]S[6]2S)(CH3)	C(SB[6])(H)3	B[6](S[6]C[6]Ru)(S[6]C[6])(SRu2)(SC)	S(B[6]S[6]2S)(CH3)	C(SB[6])(H)3	B[6](S[6]C[6]Ru)(S[6]C[6])(SRu2)(SC){1|S<3>,4|H<1>}	100.9260	0.000	1	100.9260	0.000	1	100.9260	0.000	1	100.9260	0.000	1	100.9260	0.000	1	100.9260	0.000	1
909	490	887	0:SP3_SP3_SP3	S	C	S	4:3:	4:2:1:1:	4:4:2:	C-4:S-3:	C-4:S-2:H-1:H-1:	C-4:C-4:S-2:	S(CCHH)(SCC)	C(CCHH)(SS)(H)2	S(CCHH)2(SC)	S(CCHH)(SCC)	C(CCHH)(SS)(H)2	S(CCHH)2(SC)	98.2591	0.000	1	98.2591	0.000	1	98.2591	0.000	1	98.2591	0.000	1	98.2591	0.000	1	98.2591	0.000	1
909	490	902	0:SP2_SP2_SP3	S	C	C[3]	3:4:	2:1:1:1:	3:3:2:	C[3]-3:C-4:	S-2:H-1:H-1:H-1:	C[3]-3:C[3]-3:S-2:	S(C[3]C[3]2)(CH3)	C(SC[3])(H)3	C[3](C[3]C[3]S)2(SC)	S(C[3]C[3]2)(CH3)	C(SC[3])(H)3	C[3](C[3]C[3]S)2(SC)	100.9885	1.236	6	100.9885	1.528	6	100.9885	1.528	6	100.9885	1.528	6	100.7739	1.261	8	100.7739	1.261	8
909	490	902	0:SP2_SP2_SP3	S	C	C[3]	3:4:	2:4:1:1:	3:3:2:	C[3]-3:C-4:	S-2:C-4:H-1:H-1:	C[3]-3:C[3]-3:S-2:	S(C[3]C[3]2)(CCHH)	C(SC[3])(CCHH)(H)2	C[3](C[3]C[3]S)2(SC)	S(C[3]C[3]2)(CCHH)	C(SC[3])(CCHH)(H)2	C[3](C[3]C[3]S)2(SC)	100.1302	0.287	2	100.1302	0.082	2	100.1302	0.082	2	100.1302	0.082	2	100.7739	1.261	8	100.7739	1.261	8
909	490	907	0:SP3_SP3_SP3	S	C	Ge[4]	4:4:	2:4:1:1:	3:3:2:2:	Ge[4]-4:C-4:	S-2:C-4:H-1:H-1:	N[4]-3:N[4]-3:S-2:S-2:	S(Ge[4]N[4]2S)(CCHH)	C(SGe[4])(CH3)(H)2	Ge[4](N[4]Si[4]C)2(SC)2	S(Ge[4]N[4]2S)(CCHH)	C(SGe[4])(CH3)(H)2	Ge[4](N[4]Si[4]C)2(SC)2{2|C<4>}	100.7490	0.728	2	100.7490	0.530	2	100.7490	0.530	2	100.7490	0.530	2	100.7490	0.530	2	100.7490	0.530	2
909	490	909	0:SP2_SP2_SP3	S	C	S	2:4:	4:2:1:1:	3:2:	S-2:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:S-2:	S(SC[6a])(CCHH)	C(CCHN)(SS)(H)2	S(C[6a]C[6a]2)(SC)	S(SC[6a])(CCHH)	C(CCHN)(SS)(H)2	S(C[6a]C[6a]2)(SC)	103.7140	0.000	1	103.7140	0.000	1	103.7140	0.000	1	103.7140	0.000	1	103.2668	1.157	4	103.2668	1.157	4
909	490	909	0:SP2_SP2_SP3	S	C	S	4:2:	2:1:1:1:	3:2:	C-4:S-2:	S-2:Cl-1:Cl-1:Cl-1:	C-3:S-2:	S(CCl3)(SC)	C(SS)(Cl)3	S(CNO)(SC)	S(CCl3)(SC)	C(SS)(Cl)3	S(CNO)(SC)	103.7445	0.920	2	103.7445	0.846	2	103.7445	0.846	2	103.7445	0.846	2	103.2668	1.157	4	103.2668	1.157	4
909	490	909	0:SP2_SP2_SP3	S	C	S	4:2:	2:2:1:1:	3:2:	C-4:S-2:	S-2:S-2:H-1:H-1:	C-3:S-2:	S(CHHS)(SC)	C(SC)(SS)(H)2	S(CNS)(SC)	S(CHHS)(SC)	C(SC)(SS)(H)2	S(CNS)(SC)	101.8640	0.000	1	101.8640	0.000	1	101.8640	0.000	1	101.8640	0.000	1	103.2668	1.157	4	103.2668	1.157	4
909	490	909	0:SP3_SP2_SP3	S	C	S	2:4:	4:2:1:1:	3:2:	S-2:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:S-2:	S(SC[6a])(CCHH)	C(CHHN)(SS)(H)2	S(C[6a]C[6a]N[6a])(SC)	S(SC[6a])(CCHH)	C(CHHN)(SS)(H)2	S(C[6a]C[6a]N[6a])(SC)	102.7920	0.000	1	102.7920	0.000	1	102.7920	0.000	1	102.7920	0.000	1	102.4643	2.318	7	102.4643	2.318	7
909	490	909	0:SP3_SP2_SP3	S	C	S	4:2:	2:1:1:1:	3:2:	C-4:S-2:	S-2:Cl-1:Cl-1:Cl-1:	C-3:S-2:	S(CCl3)(SC)	C(SS)(Cl)3	S(CNO)(SC)	S(CCl3)(SC)	C(SS)(Cl)3	S(CNO)(SC)	103.0620	0.667	3	103.0620	0.445	3	103.0620	0.445	3	102.0180	2.295	5	102.4643	2.318	7	102.4643	2.318	7
909	490	909	0:SP3_SP2_SP3	S	C	S	4:2:	2:1:1:1:	3:2:	C-4:S-2:	S-2:F-1:F-1:F-1:	C-3:S-2:	S(CF3)(SC)	C(SS)(F)3	S(COO)(SC)	S(CF3)(SC)	C(SS)(F)3	S(COO)(SC)	100.4520	0.341	2	100.4520	0.116	2	100.4520	0.116	2	102.0180	2.295	5	102.4643	2.318	7	102.4643	2.318	7
909	490	909	0:SP3_SP2_SP3	S	C	S	4:2:	3:2:1:1:	3:2:	C-4:S-2:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:S-2:	S(CC[6a]HH)(SC[6a])	C(C[6a]C[6a]2)(SS)(H)2	S(C[6a]C[6a]2)(SC)	S(CC[6a]HH)(SC[6a])	C(C[6a]C[6a]2)(SS)(H)2	S(C[6a]C[6a]2)(SC)	104.3680	0.000	1	104.3680	0.000	1	104.3680	0.000	1	104.3680	0.000	1	102.4643	2.318	7	102.4643	2.318	7
909	490	909	0:SP3_SP3_SP3	S	C	S	2:4:	4:2:1:1:	3:2:	S-2:C-4:	C-4:S-2:H-1:H-1:	N[5]-3:S-2:	S(SN[5])(CCHH)	C(CCCH)(SS)(H)2	S(N[5]C[5]2)(SC)	S(SN[5])(CCHH)	C(CCCH)(SS)(H)2	S(N[5]C[5]2)(SC)	102.5250	0.000	1	102.5250	0.000	1	102.5250	0.000	1	102.5250	0.000	1	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	2:2:1:1:	4:2:	C-4:S-2:	C-2:S-2:H-1:H-1:	C-4:S-2:	S(CCHH)(SC)	C(CN)(SS)(H)2	S(CCHH)(SC)	S(CCHH)(SC)	C(CN)(SS)(H)2	S(CCHH)(SC)	102.0740	0.000	1	102.0740	0.000	1	102.0740	0.000	1	103.9593	7.051	3	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	2:2:1:1:	4:2:	C-4:S-2:	S-2:S-2:H-1:H-1:	C-4:S-2:	S(CHHS)(SC)	C(SC)(SS)(H)2	S(CHHS)(SC)	S(CHHS)(SC)	C(SC)(SS)(H)2	S(CHHS)(SC)	104.9020	2.961	2	104.9020	8.770	2	104.9020	8.770	2	103.9593	7.051	3	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	3:2:1:1:	2:2:	C-4:S-2:	C[6a]-3:S-2:H-1:H-1:	S-2:S-2:	S(CC[6a]HH)(SS)	C(C[6a]C[6a]2)(SS)(H)2	S(SC)2	S(CC[6a]HH)(SS)	C(C[6a]C[6a]2)(SS)(H)2	S(SC)2	103.5143	0.210	3	103.5143	0.044	3	103.5143	0.044	3	103.5143	0.044	3	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	3:2:1:1:	4:2:	C-4:S-2:	C-3:S-2:H-1:H-1:	C-4:S-2:	S(CCHH)(SC)	C(CCH)(SS)(H)2	S(CCHH)(SC)	S(CCHH)(SC)	C(CCH)(SS)(H)2	S(CCHH)(SC)	104.7615	0.589	2	104.7615	0.347	2	103.7500	1.527	4	103.9703	1.441	33	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	3:2:1:1:	4:2:	C-4:S-2:	C-3:S-2:H-1:H-1:	C-4:S-2:	S(CCHH)(SC)	C(CC[6a]N)(SS)(H)2	S(CCHH)(SC)	S(CCHH)(SC)	C(CC[6a]N)(SS)(H)2	S(CCHH)(SC)	102.7385	0.375	2	102.7385	0.141	2	103.7500	1.527	4	103.9703	1.441	33	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	3:2:1:1:	4:2:	C-4:S-2:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:	S(CC[6a]HH)(SC)	C(C[6a]C[6a,6a]C[6a])(SS)(H)2	S(CC[6a]HH)(SC)	S(CC[6a]HH)(SC)	C(C[6a]C[6a,6a]C[6a])(SS)(H)2	S(CC[6a]HH)(SC)	103.7095	1.598	8	103.7095	2.553	8	104.0007	1.475	29	103.9703	1.441	33	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	3:2:1:1:	4:2:	C-4:S-2:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:	S(CC[6a]HH)(SC)	C(C[6a]C[6a]2)(SS)(H)2	S(CCHH)(SC)	S(CC[6a]HH)(SC)	C(C[6a]C[6a]2)(SS)(H)2	S(CCHH)(SC)	103.4875	0.203	2	103.4875	0.041	2	104.0007	1.475	29	103.9703	1.441	33	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	3:2:1:1:	4:2:	C-4:S-2:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:	S(CC[6a]HH)(SC)	C(C[6a]C[6a]2)(SS)(H)2	S(CC[6a]HH)(SC)	S(CC[6a]HH)(SC)	C(C[6a]C[6a]2)(SS)(H)2	S(CC[6a]HH)(SC)	104.2242	1.107	18	104.2242	1.226	18	104.0007	1.475	29	103.9703	1.441	33	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	3:2:1:1:	4:2:	C-4:S-2:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:	S(CC[6a]HH)(SC)	C(C[6a]C[6a]2)(SS)(H)2	S(CC[6a]HS)(SC)	S(CC[6a]HH)(SC)	C(C[6a]C[6a]2)(SS)(H)2	S(CC[6a]HS)(SC)	103.3330	0.000	1	103.3330	0.000	1	104.0007	1.475	29	103.9703	1.441	33	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	3:3:2:1:	4:2:	C-4:S-2:	C[6a]-3:C[6a]-3:S-2:H-1:	C-4:S-2:	S(CC[6a]2H)(SC)	C(C[6a]C[6a]2)2(SS)(H)	S(CC[6a]2H)(SC)	S(CC[6a]2H)(SC)	C(C[6a]C[6a]2)2(SS)(H)	S(CC[6a]2H)(SC)	104.4460	0.000	1	104.4460	0.000	1	104.4460	0.000	1	104.4460	0.000	1	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	3:3:3:2:	4:2:	C-4:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C-4:S-2:	S(CC[6a]3)(SC)	C(C[6a]C[6a]2)3(SS)	S(CC[6a]3)(SC)	S(CC[6a]3)(SC)	C(C[6a]C[6a]2)3(SS)	S(CC[6a]3)(SC)	110.8040	2.331	2	110.8040	5.432	2	110.8040	5.432	2	110.8040	5.432	2	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	3:4:2:1:	4:2:	C-4:S-2:	C[6a]-3:S-4:S-2:H-1:	C-4:S-2:	S(CC[6a]HS)(SC)	C(C[6a]C[6a]2)(SC[6a]OO)(SS)(H)	S(CC[6a]HH)(SC)	S(CC[6a]HS)(SC)	C(C[6a]C[6a]2)(SC[6a]OO)(SS)(H)	S(CC[6a]HH)(SC)	103.2520	0.000	1	103.2520	0.000	1	103.2520	0.000	1	102.8305	0.355	2	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	3:4:2:1:	4:2:	C-4:S-2:	N[5a]-3:C-4:S-2:H-1:	C-4:S-2:	S(CN[5a]CH)(SC)	C(N[5a]C[5a,6a]C[5a])(CH3)(SS)(H)	S(CCHH)(SC)	S(CN[5a]CH)(SC)	C(N[5a]C[5a,6a]C[5a])(CH3)(SS)(H)	S(CCHH)(SC)	102.4090	0.000	1	102.4090	0.000	1	102.4090	0.000	1	102.8305	0.355	2	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	3:4:4:2:	4:2:	C-4:S-2:	C[5]-3:C-4:C-4:S-2:	C-4:S-2:	S(CC[5]CC)(SC)	C(C[5]N[5]2)(CH3)2(SS)	S(CC3)(SC)	S(CC[5]CC)(SC)	C(C[5]N[5]2)(CH3)2(SS)	S(CC3)(SC)	107.1620	0.000	1	107.1620	0.000	1	107.1620	0.000	1	107.1620	0.000	1	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:2:1:1:	4:2:	C-4:S-2:	C-4:S-2:H-1:H-1:	C-4:S-2:	S(CCHH)(SC)	C(CCCH)(SS)(H)2	S(CCHH)(SC)	S(CCHH)(SC)	C(CCCH)(SS)(H)2	S(CCHH)(SC)	103.0160	0.429	2	103.0160	0.184	2	103.4700	1.375	84	103.5029	1.394	87	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:2:1:1:	4:2:	C-4:S-2:	C-4:S-2:H-1:H-1:	C-4:S-2:	S(CCHH)(SC)	C(CCCN)(SS)(H)2	S(CCHH)(SC)	S(CCHH)(SC)	C(CCCN)(SS)(H)2	S(CCHH)(SC)	104.8310	0.272	2	104.8310	0.074	2	103.4700	1.375	84	103.5029	1.394	87	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:2:1:1:	4:2:	C-4:S-2:	C-4:S-2:H-1:H-1:	C-4:S-2:	S(CCHH)(SC)	C(CCHH)(SS)(H)2	S(CCHH)(SC)	S(CCHH)(SC)	C(CCHH)(SS)(H)2	S(CCHH)(SC)	103.8344	0.841	13	103.8344	0.707	13	103.4700	1.375	84	103.5029	1.394	87	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:2:1:1:	4:2:	C-4:S-2:	C-4:S-2:H-1:H-1:	C-4:S-2:	S(CCHH)(SC)	C(CCHH)(SS)(H)2	S(CC[6a]HH)(SC)	S(CCHH)(SC)	C(CCHH)(SS)(H)2	S(CC[6a]HH)(SC)	103.7370	0.000	1	103.7370	0.000	1	103.4700	1.375	84	103.5029	1.394	87	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:2:1:1:	4:2:	C-4:S-2:	C-4:S-2:H-1:H-1:	C-4:S-2:	S(CCHH)(SC)	C(CCHN)(SS)(H)2	S(CCHH)(SC)	S(CCHH)(SC)	C(CCHN)(SS)(H)2	S(CCHH)(SC)	103.4769	1.546	22	103.4769	2.390	22	103.4700	1.375	84	103.5029	1.394	87	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:2:1:1:	4:2:	C-4:S-2:	C-4:S-2:H-1:H-1:	C-4:S-2:	S(CCHH)(SC)	C(CCHN)(SS)(H)2	S(CC[6a]HH)(SC)	S(CCHH)(SC)	C(CCHN)(SS)(H)2	S(CC[6a]HH)(SC)	101.1290	0.000	1	101.1290	0.000	1	103.4700	1.375	84	103.5029	1.394	87	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:2:1:1:	4:2:	C-4:S-2:	C-4:S-2:H-1:H-1:	C-4:S-2:	S(CCHH)(SC)	C(CC[5]HH)(SS)(H)2	S(CCHH)(SC)	S(CCHH)(SC)	C(CC[5]HH)(SS)(H)2	S(CCHH)(SC)	103.5920	0.024	2	103.5920	0.001	2	103.4700	1.375	84	103.5029	1.394	87	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:2:1:1:	4:2:	C-4:S-2:	C-4:S-2:H-1:H-1:	C-4:S-2:	S(CCHH)(SC)	C(CH3)(SS)(H)2	S(CN[5a]CH)(SC)	S(CCHH)(SC)	C(CH3)(SS)(H)2	S(CN[5a]CH)(SC)	104.6090	0.000	1	104.6090	0.000	1	103.4700	1.375	84	103.5029	1.394	87	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:2:1:1:	4:2:	C-4:S-2:	C-4:S-2:H-1:H-1:	C-4:S-2:	S(CCHH)(SC)	C(CHHN)(SS)(H)2	S(CCHH)(SC)	S(CCHH)(SC)	C(CHHN)(SS)(H)2	S(CCHH)(SC)	103.3698	0.979	30	103.3698	0.959	30	103.4700	1.375	84	103.5029	1.394	87	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:2:1:1:	4:2:	C-4:S-2:	C-4:S-2:H-1:H-1:	C-4:S-2:	S(CCHH)(SC)	C(CHHO)(SS)(H)2	S(CCHH)(SC)	S(CCHH)(SC)	C(CHHO)(SS)(H)2	S(CCHH)(SC)	102.7520	0.833	8	102.7520	0.695	8	103.4700	1.375	84	103.5029	1.394	87	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:2:1:1:	4:2:	C-4:S-2:	C-4:S-2:H-1:H-1:	C-4:S-2:	S(CCHH)(SC)	C(CN[5a]HH)(SS)(H)2	S(CCHH)(SC)	S(CCHH)(SC)	C(CN[5a]HH)(SS)(H)2	S(CCHH)(SC)	104.8395	1.258	2	104.8395	1.582	2	103.4700	1.375	84	103.5029	1.394	87	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:2:1:1:	4:2:	C-4:S-2:	C[5]-4:S-2:H-1:H-1:	C-4:S-2:	S(CC[5]HH)(SC)	C(C[5]C[5]2Fe)(SS)(H)2	S(CC[5]HH)(SC)	S(CC[5]HH)(SC)	C(C[5]C[5]2Fe)(SS)(H)2	S(CC[5]HH)(SC)	105.1430	0.313	2	105.1430	0.098	2	104.4240	1.600	3	103.5029	1.394	87	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:2:1:1:	4:2:	C-4:S-2:	C[5]-4:S-2:H-1:H-1:	C-4:S-2:	S(CC[5]HH)(SC)	C(C[5]C[5]N[5]H)(SS)(H)2	S(CC[5]HH)(SC)	S(CC[5]HH)(SC)	C(C[5]C[5]N[5]H)(SS)(H)2	S(CC[5]HH)(SC)	102.9860	0.000	1	102.9860	0.000	1	104.4240	1.600	3	103.5029	1.394	87	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:3:2:1:	4:2:	C-4:S-2:	C[6]-4:C[6a]-3:S-2:H-1:	C[6,6]-4:S-2:	S(CC[6a]C[6]H)(SC[6,6])	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(SS)(H)	S(C[6,6]N[6,6]C[6]2)(SC)	S(CC[6a]C[6]H)(SC[6,6])	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(SS)(H)	S(C[6,6]N[6,6]C[6]2)(SC)	106.0470	0.000	1	106.0470	0.000	1	106.0470	0.000	1	106.0470	0.000	1	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:4:2:1:	4:2:	C-4:S-2:	C-4:C-4:S-2:H-1:	C-4:S-2:	S(CCCH)(SC)	C(CCHH)(CCHN)(SS)(H)	S(CCCH)(SC)	S(CCCH)(SC)	C(CCHH)(CCHN)(SS)(H)	S(CCCH)(SC)	105.2900	0.361	3	105.2900	0.130	3	105.7194	1.938	7	106.2640	3.166	9	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:4:2:1:	4:2:	C-4:S-2:	C-4:C-4:S-2:H-1:	C-4:S-2:	S(CCCH)(SC)	C(CCHN)(CH3)(SS)(H)	S(CCCH)(SC)	S(CCCH)(SC)	C(CCHN)(CH3)(SS)(H)	S(CCCH)(SC)	106.0415	1.862	4	106.0415	3.467	4	105.7194	1.938	7	106.2640	3.166	9	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:4:2:1:	4:2:	C-4:S-2:	C[5]-4:C-4:S-2:H-1:	C-4:S-2:	S(CC[5]CH)(SC)	C(C[5]C[5]2Fe)(CCHH)(SS)(H)	S(CC[5]CH)(SC)	S(CC[5]CH)(SC)	C(C[5]C[5]2Fe)(CCHH)(SS)(H)	S(CC[5]CH)(SC)	108.1700	2.087	2	108.1700	4.357	2	108.1700	4.357	2	106.2640	3.166	9	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:4:3:2:	4:2:	C-4:S-2:	C-4:C-4:C-3:S-2:	C-4:S-2:	S(CC3)(SC)	C(CH3)2(CHN)(SS)	S(CC3)(SC)	S(CC3)(SC)	C(CH3)2(CHN)(SS)	S(CC3)(SC)	109.2870	0.038	2	109.2870	0.001	2	108.5603	1.585	3	108.5603	1.585	3	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:4:3:2:	4:2:	C-4:S-2:	C-4:C-4:C-3:S-2:	C-4:S-2:	S(CC3)(SC)	C(CHHN)(CH3)(CHH)(SS)	S(CC3)(SC)	S(CC3)(SC)	C(CHHN)(CH3)(CHH)(SS)	S(CC3)(SC)	107.1070	0.000	1	107.1070	0.000	1	108.5603	1.585	3	108.5603	1.585	3	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:4:4:2:	4:2:	C-4:S-2:	C-4:C-4:C-4:S-2:	C-4:S-2:	S(CC3)(SC)	C(CC[5]2O)(CH3)2(SS)	S(CC3)(SC)	S(CC3)(SC)	C(CC[5]2O)(CH3)2(SS)	S(CC3)(SC)	108.7520	0.000	1	108.7520	0.000	1	106.4810	5.081	6	106.5460	4.264	7	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:4:4:2:	4:2:	C-4:S-2:	C-4:C-4:C-4:S-2:	C-4:S-2:	S(CC3)(SC)	C(CHHN)(CH3)2(SS)	S(CC3)(SC)	S(CC3)(SC)	C(CHHN)(CH3)2(SS)	S(CC3)(SC)	107.2270	1.236	3	107.2270	1.528	3	106.4810	5.081	6	106.5460	4.264	7	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:4:4:2:	4:2:	C-4:S-2:	C-4:C-4:C-4:S-2:	C-4:S-2:	S(CC3)(SC)	C(CN[5]HH)(CH3)2(SS)	S(CC[5]CC)(SC)	S(CC3)(SC)	C(CN[5]HH)(CH3)2(SS)	S(CC[5]CC)(SC)	104.2265	2.314	2	104.2265	5.356	2	106.4810	5.081	6	106.5460	4.264	7	104.1407	3.455	153	104.1407	3.455	153
909	490	909	0:SP3_SP3_SP3	S	C	S	4:2:	4:4:4:2:	4:2:	C-4:S-2:	C[5]-4:C-4:C-4:S-2:	C-4:S-2:	S(CC[5]CC)(SC)	C(C[5]N[5]2H)(CH3)2(SS)	S(CC3)(SC)	S(CC[5]CC)(SC)	C(C[5]N[5]2H)(CH3)2(SS)	S(CC3)(SC)	106.9360	0.000	1	106.9360	0.000	1	106.9360	0.000	1	106.5460	4.264	7	104.1407	3.455	153	104.1407	3.455	153
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	2:1:1:	C-3:C-4:	S-2:H-1:H-1:H-1:	S-2:Cl-1:O-1:	S(CClO)(CH3)	C(SC)(H)3	C(SC)(Cl)(O)	S(CClO)(CH3)	C(SC)(H)3	C(SC)(Cl)(O)	99.6532	0.000	1	99.6532	0.000	1	99.6532	0.000	1	99.6532	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	S-2:F-1:F-1:F-1:	C[6a]-3:S-2:O-1:	S(CC[6a]O)(CF3)	C(SC)(F)3	C(C[6a]C[6a]2)(SC)(O)	S(CC[6a]O)(CF3)	C(SC)(F)3	C(C[6a]C[6a]2)(SC)(O)	100.3940	0.000	1	100.3940	0.000	1	100.3940	0.000	1	101.9768	6.841	9	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:S-2:S-1:	S(CC[5]S)(CH3)	C(SC)(H)3	C(C[5]C[5]2)(SC)(S)	S(CC[5]S)(CH3)	C(SC)(H)3	C(C[5]C[5]2)(SC)(S)	104.6955	0.052	2	104.6955	0.003	2	104.6955	0.003	2	101.9768	6.841	9	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:S-2:O-1:	S(CC[6]O)(CH3)	C(SC)(H)3	C(C[6]C[6]O[6])(SC)(O)	S(CC[6]O)(CH3)	C(SC)(H)3	C(C[6]C[6]O[6])(SC)(O)	99.6302	0.279	2	99.6302	0.078	2	99.6302	0.078	2	101.9768	6.841	9	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:S-2:S-1:	S(CC[6]S)(CH3)	C(SC)(H)3	C(C[6]C[6]2)(SC)(S)	S(CC[6]S)(CH3)	C(SC)(H)3	C(C[6]C[6]2)(SC)(S)	104.4945	1.660	2	104.4945	2.754	2	104.4945	2.754	2	101.9768	6.841	9	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:S-2:O-1:	S(CC[6a]O)(CH3)	C(SC)(H)3	C(C[6a]C[6a]N[6a])(SC)(O)	S(CC[6a]O)(CH3)	C(SC)(H)3	C(C[6a]C[6a]N[6a])(SC)(O)	98.8526	0.000	1	98.8526	0.000	1	98.8526	0.000	1	101.9768	6.841	9	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-3:S-2:S-1:	S(CN[5]S)(CH3)	C(SC)(H)3	C(N[5]C[5]N[5])(SC)(S)	S(CN[5]S)(CH3)	C(SC)(H)3	C(N[5]C[5]N[5])(SC)(S)	100.9040	0.000	1	100.9040	0.000	1	100.9040	0.000	1	101.9768	6.841	9	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:S-2:S-2:	S(CC[5]S)(CH3)	C(SC)(H)3	C(C[5]C[5]2)(SCo)(SC)	S(CC[5]S)(CH3)	C(SC)(H)3	C(C[5]C[5]2)(SCo)(SC)	105.4290	0.000	1	105.4290	0.000	1	104.3043	1.941	6	103.4430	2.495	10	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:S-2:S-2:	S(CC[5]S)(CH3)	C(SC)(H)3	C(C[5]C[5]2)(SNi)(SC)	S(CC[5]S)(CH3)	C(SC)(H)3	C(C[5]C[5]2)(SNi)(SC)	104.2667	1.474	3	104.2667	2.173	3	104.3043	1.941	6	103.4430	2.495	10	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:S-2:S-2:	S(CC[5]S)(CH3)	C(SC)(H)3	C(C[5]C[5]2)(SPd)(SC)	S(CC[5]S)(CH3)	C(SC)(H)3	C(C[5]C[5]2)(SPd)(SC)	105.1360	0.000	1	105.1360	0.000	1	104.3043	1.941	6	103.4430	2.495	10	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:S-2:S-2:	S(CC[5]S)(CH3)	C(SC)(H)3	C(C[5]N[5]S[5])(SFe)(SC)	S(CC[5]S)(CH3)	C(SC)(H)3	C(C[5]N[5]S[5])(SFe)(SC)	102.4610	0.000	1	102.4610	0.000	1	104.3043	1.941	6	103.4430	2.495	10	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:C-2:S-2:	S(CC[6]C)(CH3)	C(SC)(H)3	C(C[6]C[6]O[6])(CN)(SC)	S(CC[6]C)(CH3)	C(SC)(H)3	C(C[6]C[6]O[6])(CN)(SC)	101.0940	0.000	1	101.0940	0.000	1	101.0940	0.000	1	103.4430	2.495	10	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	N[5]-3:S-2:S-2:	S(CN[5]S)(CH3)	C(SC)(H)3	C(N[5]C[5]N[5])(SCu)(SC)	S(CN[5]S)(CH3)	C(SC)(H)3	C(N[5]C[5]N[5])(SCu)(SC)	102.3650	0.148	2	102.3650	0.022	2	102.3650	0.022	2	103.4430	2.495	10	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	N[6]-3:N-2:S-2:	S(CN[6]N)(CH3)	C(SC)(H)3	C(N[6]C[6]2)(NC)(SC)	S(CN[6]N)(CH3)	C(SC)(H)3	C(N[6]C[6]2)(NC)(SC)	102.7800	0.000	1	102.7800	0.000	1	102.7800	0.000	1	103.4430	2.495	10	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	S-2:F-1:F-1:H-1:	C[6a]-3:C-3:S-2:	S(CC[6a]C)(CFFH)	C(SC)(F)2(H)	C(C[6a]C[6a]2)(CHS)(SC)	S(CC[6a]C)(CFFH)	C(SC)(F)2(H)	C(C[6a]C[6a]2)(CHS)(SC)	102.4630	0.000	1	102.4630	0.000	1	102.4630	0.000	1	103.0877	1.965	23	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[5]-3:C[6]-3:S-2:	S(CC[5]C[6])(CH3)	C(SC)(H)3	C(C[5]N[5]S[5])(C[6]C[6]N[6])(SC)	S(CC[5]C[6])(CH3)	C(SC)(H)3	C(C[5]N[5]S[5])(C[6]C[6]N[6])(SC)	103.1170	0.000	1	103.1170	0.000	1	103.1170	0.000	1	103.0877	1.965	23	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:C-3:S-2:	S(CC[5a]C)(CH3)	C(SC)(H)3	C(C[5a]C[5a,6]S[5a])(CCH)(SC)	S(CC[5a]C)(CH3)	C(SC)(H)3	C(C[5a]C[5a,6]S[5a])(CCH)(SC)	101.7050	0.000	1	101.7050	0.000	1	102.2214	2.002	9	103.0877	1.965	23	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:C-3:S-2:	S(CC[5a]C)(CH3)	C(SC)(H)3	C(C[5a]C[5a,6a]C[5a])(CCH)(SC)	S(CC[5a]C)(CH3)	C(SC)(H)3	C(C[5a]C[5a,6a]C[5a])(CCH)(SC)	104.8550	0.000	1	104.8550	0.000	1	102.2214	2.002	9	103.0877	1.965	23	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:C-3:S-2:	S(CC[5a]C)(CH3)	C(SC)(H)3	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(SC)	S(CC[5a]C)(CH3)	C(SC)(H)3	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(SC)	102.8140	0.000	1	102.8140	0.000	1	102.2214	2.002	9	103.0877	1.965	23	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:C-3:S-2:	S(CC[5a]C)(CH3)	C(SC)(H)3	C(C[5a]C[5a]S[5a])(CCH)(SC)	S(CC[5a]C)(CH3)	C(SC)(H)3	C(C[5a]C[5a]S[5a])(CCH)(SC)	101.8346	1.333	5	101.8346	1.778	5	102.2214	2.002	9	103.0877	1.965	23	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:C-3:S-2:	S(CC[5a]C)(CH3)	C(SC)(H)3	C(C[5a]C[5a]S[5a])(CC[6a]C)(SC)	S(CC[5a]C)(CH3)	C(SC)(H)3	C(C[5a]C[5a]S[5a])(CC[6a]C)(SC)	101.4460	0.000	1	101.4460	0.000	1	102.2214	2.002	9	103.0877	1.965	23	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:S-2:	S(CC[5a]2)(CH3)	C(SC)(H)3	C(C[5a]C[5a]N[5a])2(SC)	S(CC[5a]2)(CH3)	C(SC)(H)3	C(C[5a]C[5a]N[5a])2(SC)	105.3960	0.000	1	105.3960	0.000	1	105.3960	0.000	1	103.0877	1.965	23	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:N-3:S-2:	S(CC[6]N)(CH3)	C(SC)(H)3	C(C[6]C[6]2)(NCH)(SC)	S(CC[6]N)(CH3)	C(SC)(H)3	C(C[6]C[6]2)(NCH)(SC)	103.3280	0.000	1	103.3280	0.000	1	104.5313	1.101	3	103.0877	1.965	23	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-3:N-3:S-2:	S(CC[6]N)(CH3)	C(SC)(H)3	C(C[6]C[6]2)(NC[6a]H)(SC)	S(CC[6]N)(CH3)	C(SC)(H)3	C(C[6]C[6]2)(NC[6a]H)(SC)	105.1330	0.174	2	105.1330	0.030	2	104.5313	1.101	3	103.0877	1.965	23	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-3:S-2:	S(CC[6a]C)(CH3)	C(SC)(H)3	C(C[6a]C[6a]2)(CCH)(SC)	S(CC[6a]C)(CH3)	C(SC)(H)3	C(C[6a]C[6a]2)(CCH)(SC)	103.2950	0.000	1	103.2950	0.000	1	103.0147	0.529	6	103.0877	1.965	23	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-3:S-2:	S(CC[6a]C)(CH3)	C(SC)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(SC)	S(CC[6a]C)(CH3)	C(SC)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(SC)	102.9750	0.921	4	102.9750	0.848	4	103.0147	0.529	6	103.0877	1.965	23	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-3:S-2:	S(CC[6a]C)(CH3)	C(SC)(H)3	C(C[6a]C[6a]2)(CC[6a]S)(SC)	S(CC[6a]C)(CH3)	C(SC)(H)3	C(C[6a]C[6a]2)(CC[6a]S)(SC)	102.8930	0.000	1	102.8930	0.000	1	103.0147	0.529	6	103.0877	1.965	23	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6]-3:S-2:	S(CC[6a]C[6])(CH3)	C(SC)(H)3	C(C[6a]C[6a]2)(C[6]C[6]2)(SC)	S(CC[6a]C[6])(CH3)	C(SC)(H)3	C(C[6a]C[6a]2)(C[6]C[6]2)(SC)	104.9600	0.000	1	104.9600	0.000	1	104.9600	0.000	1	103.0877	1.965	23	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:N-3:S-2:	S(CC[6a]N)(CH3)	C(SC)(H)3	C(C[6a]C[6a]2)(NCO)(SC)	S(CC[6a]N)(CH3)	C(SC)(H)3	C(C[6a]C[6a]2)(NCO)(SC)	103.4060	0.000	1	103.4060	0.000	1	103.4060	0.000	1	103.0877	1.965	23	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[3,5,5]-4:S-2:O-1:	S(CC[3,5,5]O)(CH3)	C(SC)(H)3	C(C[3,5,5]C[3,5]2C[5,5])(SC)(O)	S(CC[3,5,5]O)(CH3)	C(SC)(H)3	C(C[3,5,5]C[3,5]2C[5,5])(SC)(O)	101.5100	0.000	1	101.5100	0.000	1	101.5100	0.000	1	100.2383	1.539	7	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[5,6]-4:S-2:O-1:	S(CC[5,6]O)(CH3)	C(SC)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(SC)(O)	S(CC[5,6]O)(CH3)	C(SC)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(SC)(O)	101.5530	0.334	2	101.5530	0.111	2	101.5530	0.111	2	100.2383	1.539	7	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[6]-4:S-2:O-1:	S(CC[6]O)(CH3)	C(SC)(H)3	C(C[6]C[6]O[6]O)(SC)(O)	S(CC[6]O)(CH3)	C(SC)(H)3	C(C[6]C[6]O[6]O)(SC)(O)	99.2630	0.285	4	99.2630	0.081	4	99.2630	0.081	4	100.2383	1.539	7	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:1:1:1:	6:2:2:	C-3:C-4:	S-2:H-1:H-1:H-1:	C[5x3,5x5,20x6]-6:S-2:S-2:	S(CC[5x3,5x5,20x6]S)(CH3)	C(SC)(H)3	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(SIr)(SC)	S(CC[5x3,5x5,20x6]S)(CH3)	C(SC)(H)3	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(SIr)(SC)	102.7568	0.795	5	102.7568	0.633	5	102.7568	0.633	5	102.7568	0.633	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:2:1:1:	3:2:1:	C-3:C-4:	S-2:S-2:H-1:H-1:	C[6a]-3:S-2:S-1:	S(CC[6a]S)(CHHS)	C(SC)2(H)2	C(C[6a]C[6a]2)(SC)(S)	S(CC[6a]S)(CHHS)	C(SC)2(H)2	C(C[6a]C[6a]2)(SC)(S)	103.4980	0.000	1	103.4980	0.000	1	103.4980	0.000	1	102.6527	0.547	3	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	2:2:1:1:	3:2:1:	C-3:C-4:	S-2:S-2:H-1:H-1:	N[6]-3:S-2:S-1:	S(CN[6]S)(CHHS)	C(SC)2(H)2	C(N[6]C[6]2)(SC)(S)	S(CN[6]S)(CHHS)	C(SC)2(H)2	C(N[6]C[6]2)(SC)(S)	102.2300	0.148	2	102.2300	0.022	2	102.2300	0.022	2	102.6527	0.547	3	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:S-2:H-1:H-1:	C[6a]-3:S-2:S-1:	S(CC[6a]S)(CCHH)	C(COO)(SC)(H)2	C(C[6a]C[6a]2)(SC)(S)	S(CC[6a]S)(CCHH)	C(COO)(SC)(H)2	C(C[6a]C[6a]2)(SC)(S)	102.9220	0.000	1	102.9220	0.000	1	102.9220	0.000	1	102.3988	0.811	17	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:S-2:H-1:H-1:	N[5]-3:S-2:S-1:	S(CN[5]S)(CCHH)	C(CCH)(SC)(H)2	C(N[5]C[5]2)(SC)(S)	S(CN[5]S)(CCHH)	C(CCH)(SC)(H)2	C(N[5]C[5]2)(SC)(S)	104.2680	0.000	1	104.2680	0.000	1	102.6274	1.061	5	102.3988	0.811	17	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:S-2:H-1:H-1:	N[5]-3:S-2:S-1:	S(CN[5]S)(CCHH)	C(CC[6a]O)(SC)(H)2	C(N[5]C[5]2)(SC)(S)	S(CN[5]S)(CCHH)	C(CC[6a]O)(SC)(H)2	C(N[5]C[5]2)(SC)(S)	101.9540	0.154	3	101.9540	0.024	3	102.6274	1.061	5	102.3988	0.811	17	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:S-2:H-1:H-1:	N[5]-3:S-2:S-1:	S(CN[5]S)(CCHH)	C(COO)(SC)(H)2	C(N[5]C[5]2)(SC)(S)	S(CN[5]S)(CCHH)	C(COO)(SC)(H)2	C(N[5]C[5]2)(SC)(S)	103.0070	0.000	1	103.0070	0.000	1	102.6274	1.061	5	102.3988	0.811	17	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:S-2:H-1:H-1:	N[6]-3:S-2:S-1:	S(CN[6]S)(CCHH)	C(CCO)(SC)(H)2	C(N[6]C[6]2)(SC)(S)	S(CN[6]S)(CCHH)	C(CCO)(SC)(H)2	C(N[6]C[6]2)(SC)(S)	102.2430	0.000	1	102.2430	0.000	1	102.2474	0.794	11	102.3988	0.811	17	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:S-2:H-1:H-1:	N[6]-3:S-2:S-1:	S(CN[6]S)(CCHH)	C(CC[6a]O)(SC)(H)2	C(N[6]C[6]2)(SC)(S)	S(CN[6]S)(CCHH)	C(CC[6a]O)(SC)(H)2	C(N[6]C[6]2)(SC)(S)	101.3503	0.117	3	101.3503	0.014	3	102.2474	0.794	11	102.3988	0.811	17	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:S-2:H-1:H-1:	N[6]-3:S-2:S-1:	S(CN[6]S)(CCHH)	C(CNO)(SC)(H)2	C(N[6]C[6]2)(SC)(S)	S(CN[6]S)(CCHH)	C(CNO)(SC)(H)2	C(N[6]C[6]2)(SC)(S)	103.1135	0.801	2	103.1135	0.642	2	102.2474	0.794	11	102.3988	0.811	17	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:S-2:H-1:H-1:	N[6]-3:S-2:S-1:	S(CN[6]S)(CCHH)	C(COO)(SC)(H)2	C(N[6]C[6]2)(SC)(S)	S(CN[6]S)(CCHH)	C(COO)(SC)(H)2	C(N[6]C[6]2)(SC)(S)	102.4400	0.891	5	102.4400	0.793	5	102.2474	0.794	11	102.3988	0.811	17	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	3:2:1:1:	3:3:2:	C-3:C-4:	C-3:S-2:H-1:H-1:	C[6a]-3:C-3:S-2:	S(CC[6a]C)(CCHH)	C(COO)(SC)(H)2	C(C[6a]C[6a]2)(CHP)(SC)	S(CC[6a]C)(CCHH)	C(COO)(SC)(H)2	C(C[6a]C[6a]2)(CHP)(SC)	100.4255	0.018	2	100.4255	0.000	2	100.4255	0.000	2	101.7950	5.627	3	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	3:2:1:1:	3:3:2:	C-3:C-4:	C[6a]-3:S-2:H-1:H-1:	C[5]-3:C[6a]-3:S-2:	S(CC[6a]C[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(SC)	S(CC[6a]C[5])(CC[6a]HH)	C(C[6a]C[6a]2)(SC)(H)2	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(SC)	104.5340	0.000	1	104.5340	0.000	1	104.5340	0.000	1	101.7950	5.627	3	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	3:4:2:1:	3:2:1:	C-3:C-4:	C-3:C-4:S-2:H-1:	N[6]-3:S-2:S-1:	S(CN[6]S)(CCCH)	C(CC[6a]O)(CH3)(SC)(H)	C(N[6]C[6]2)(SC)(S)	S(CN[6]S)(CCCH)	C(CC[6a]O)(CH3)(SC)(H)	C(N[6]C[6]2)(SC)(S)	102.2340	0.000	1	102.2340	0.000	1	102.2340	0.000	1	102.2340	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:S-2:H-1:H-1:	C[5a]-3:S-2:O-1:	S(CC[5a]O)(CCHH)	C(CH3)(SC)(H)2	C(C[5a]C[5a]2)(SC)(O)	S(CC[5a]O)(CCHH)	C(CH3)(SC)(H)2	C(C[5a]C[5a]2)(SC)(O)	99.9777	0.000	1	99.9777	0.000	1	99.9777	0.000	1	101.8976	4.518	21	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:S-2:H-1:H-1:	C[5a]-3:S-2:S-1:	S(CC[5a]S)(CCHH)	C(CH3)(SC)(H)2	C(C[5a]C[5a]2)(SC)(S)	S(CC[5a]S)(CCHH)	C(CH3)(SC)(H)2	C(C[5a]C[5a]2)(SC)(S)	105.1800	0.000	1	105.1800	0.000	1	105.1800	0.000	1	101.8976	4.518	21	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:S-2:H-1:H-1:	C[6]-3:S-2:O-1:	S(CC[6]O)(CCHH)	C(CH3)(SC)(H)2	C(C[6]C[4,6]C[6])(SC)(O)	S(CC[6]O)(CCHH)	C(CH3)(SC)(H)2	C(C[6]C[4,6]C[6])(SC)(O)	100.7425	0.366	2	100.7425	0.134	2	100.7425	0.134	2	101.8976	4.518	21	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:S-2:H-1:H-1:	C[6]-3:S-2:S-1:	S(CC[6]S)(CCHH)	C(CCHH)(SC)(H)2	C(C[6]C[6]2)(SC)(S)	S(CC[6]S)(CCHH)	C(CCHH)(SC)(H)2	C(C[6]C[6]2)(SC)(S)	103.6633	0.938	4	103.6633	0.880	4	103.6974	0.666	5	101.8976	4.518	21	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:S-2:H-1:H-1:	C[6]-3:S-2:S-1:	S(CC[6]S)(CCHH)	C(CHHO)(SC)(H)2	C(C[6]C[6]2)(SC)(S)	S(CC[6]S)(CCHH)	C(CHHO)(SC)(H)2	C(C[6]C[6]2)(SC)(S)	103.8340	0.000	1	103.8340	0.000	1	103.6974	0.666	5	101.8976	4.518	21	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:S-2:O-1:	S(CC[6a]O)(CCHH)	C(CCHH)(SC)(H)2	C(C[6a]C[6a]2)(SC)(O)	S(CC[6a]O)(CCHH)	C(CCHH)(SC)(H)2	C(C[6a]C[6a]2)(SC)(O)	100.4260	0.221	3	100.4260	0.049	3	100.1489	0.688	7	101.8976	4.518	21	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:S-2:O-1:	S(CC[6a]O)(CCHH)	C(CH3)(SC)(H)2	C(C[6a]C[6a,6a]C[6a])(SC)(O)	S(CC[6a]O)(CCHH)	C(CH3)(SC)(H)2	C(C[6a]C[6a,6a]C[6a])(SC)(O)	98.3680	0.000	1	98.3680	0.000	1	100.1489	0.688	7	101.8976	4.518	21	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:S-2:O-1:	S(CC[6a]O)(CCHH)	C(CHHO)(SC)(H)2	C(C[6a]C[6a]2)(SC)(O)	S(CC[6a]O)(CCHH)	C(CHHO)(SC)(H)2	C(C[6a]C[6a]2)(SC)(O)	100.4653	0.404	3	100.4653	0.163	3	100.1489	0.688	7	101.8976	4.518	21	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:S-2:S-1:	S(CC[6a]S)(CCHH)	C(CCHH)(SC)(H)2	C(C[6a]C[6a]2)(SC)(S)	S(CC[6a]S)(CCHH)	C(CCHH)(SC)(H)2	C(C[6a]C[6a]2)(SC)(S)	104.2210	0.000	1	104.2210	0.000	1	104.2865	0.009	2	101.8976	4.518	21	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:S-2:S-1:	S(CC[6a]S)(CCHH)	C(CHHS)(SC)(H)2	C(C[6a]C[6a]2)(SC)(S)	S(CC[6a]S)(CCHH)	C(CHHS)(SC)(H)2	C(C[6a]C[6a]2)(SC)(S)	104.3520	0.000	1	104.3520	0.000	1	104.2865	0.009	2	101.8976	4.518	21	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:S-2:H-1:H-1:	N[5]-3:S-2:O-1:	S(CN[5]O)(CCHH)	C(CHHN)(SC)(H)2	C(N[5]C[5]2)(SC)(O)	S(CN[5]O)(CCHH)	C(CHHN)(SC)(H)2	C(N[5]C[5]2)(SC)(O)	98.3214	0.000	1	98.3214	0.000	1	98.3214	0.000	1	101.8976	4.518	21	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:S-2:H-1:H-1:	N[6]-3:S-2:S-1:	S(CN[6]S)(CCHH)	C(CN[5]HH)(SC)(H)2	C(N[6]C[6]2)(SC)(S)	S(CN[6]S)(CCHH)	C(CN[5]HH)(SC)(H)2	C(N[6]C[6]2)(SC)(S)	103.3920	0.147	2	103.3920	0.022	2	103.3920	0.022	2	101.8976	4.518	21	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:2:2:	C-3:C-4:	C-4:S-2:H-1:H-1:	C[5]-3:S-2:S-2:	S(CC[5]S)(CCHH)	C(CH3)(SC)(H)2	C(C[5]C[5]2)(SC)2	S(CC[5]S)(CCHH)	C(CH3)(SC)(H)2	C(C[5]C[5]2)(SC)2	104.2635	1.168	4	104.2635	1.365	4	104.2635	1.365	4	103.6506	2.029	8	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:2:2:	C-3:C-4:	C-4:S-2:H-1:H-1:	C[6]-3:S-2:S-2:	S(CC[6]S)(CCHH)	C(CH3)(SC)(H)2	C(C[6]C[6]2)(SC)2	S(CC[6]S)(CCHH)	C(CH3)(SC)(H)2	C(C[6]C[6]2)(SC)2	104.2340	1.068	2	104.2340	1.140	2	104.2340	1.140	2	103.6506	2.029	8	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:2:2:	C-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-2:S-2:	S(CC[6a]C)(CCHH)	C(CCHH)(SC)(H)2	C(C[6a]C[6a]2)(CC)(SC)	S(CC[6a]C)(CCHH)	C(CCHH)(SC)(H)2	C(C[6a]C[6a]2)(CC)(SC)	101.8415	0.486	2	101.8415	0.236	2	101.8415	0.236	2	103.6506	2.029	8	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-3:S-2:	S(CC[6a]C)(CCHH)	C(CCHH)(SC)(H)2	C(C[6a]C[6a]2)(CC[6a]N[5])(SC)	S(CC[6a]C)(CCHH)	C(CCHH)(SC)(H)2	C(C[6a]C[6a]2)(CC[6a]N[5])(SC)	104.2120	0.000	1	104.2120	0.000	1	104.3587	0.486	7	104.6398	2.415	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-3:S-2:	S(CC[6a]C)(CCHH)	C(CH3)(SC)(H)2	C(C[6a]C[6a]2)(CCH)(SC)	S(CC[6a]C)(CCHH)	C(CH3)(SC)(H)2	C(C[6a]C[6a]2)(CCH)(SC)	104.3832	0.761	6	104.3832	0.578	6	104.3587	0.486	7	104.6398	2.415	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:S-2:H-1:H-1:	N[6]-3:C-3:S-2:	S(CN[6]C)(CCHH)	C(CCHH)(SC)(H)2	C(N[6]C[6]2)(CCN)(SC)	S(CN[6]C)(CCHH)	C(CCHH)(SC)(H)2	C(N[6]C[6]2)(CCN)(SC)	106.2480	1.543	3	106.2480	2.380	3	106.2480	2.380	3	104.6398	2.415	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	P-4:S-2:F-1:F-1:	C[6a]-3:C-3:S-2:	S(CC[6a]C)(CFFP)	C(PO3)(SC)(F)2	C(C[6a]C[6a]2)(CC[6a]Cl)(SC)	S(CC[6a]C)(CFFP)	C(PO3)(SC)(F)2	C(C[6a]C[6a]2)(CC[6a]Cl)(SC)	101.7830	0.000	1	101.7830	0.000	1	101.7830	0.000	1	104.6398	2.415	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:S-2:H-1:H-1:	C[3x6]-4:S-2:O-1:	S(CC[3x6]O)(CCHH)	C(CHHS)(SC)(H)2	C(C[3x6]C[6,6]3)(SC)(O)	S(CC[3x6]O)(CCHH)	C(CHHS)(SC)(H)2	C(C[3x6]C[6,6]3)(SC)(O)	100.2781	0.893	8	100.2781	0.797	8	100.2781	0.797	8	100.2781	0.797	8	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:S-2:H-1:	N[5]-3:S-2:S-1:	S(CN[5]S)(CCCH)	C(CCHH)(CNO)(SC)(H)	C(N[5]C[5]2)(SC)(S)	S(CN[5]S)(CCCH)	C(CCHH)(CNO)(SC)(H)	C(N[5]C[5]2)(SC)(S)	102.0440	0.000	1	102.0440	0.000	1	102.0440	0.000	1	103.0000	1.828	2	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:S-2:H-1:	N[6]-3:S-2:S-1:	S(CN[6]S)(CCCH)	C(CN[5a]HH)(CC[6a]O)(SC)(H)	C(N[6]C[6]2)(SC)(S)	S(CN[6]S)(CCCH)	C(CN[5a]HH)(CC[6a]O)(SC)(H)	C(N[6]C[6]2)(SC)(S)	103.9560	0.000	1	103.9560	0.000	1	103.9560	0.000	1	103.0000	1.828	2	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	O-2:S-2:O-1:	S(CH3)(COO)	C(SC)(H)3	C(OC)(SC)(O)	S(CH3)(COO)	C(SC)(H)3	C(OC)(SC)(O)	99.7274	0.314	2	99.7274	0.098	2	99.8494	0.158	6	100.2318	2.724	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	O-2:S-2:O-1:	S(CH3)(COO)	C(SC)(H)3	C(OC[6a])(SC)(O)	S(CH3)(COO)	C(SC)(H)3	C(OC[6a])(SC)(O)	99.9104	0.464	4	99.9104	0.215	4	99.8494	0.158	6	100.2318	2.724	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	O-2:S-2:S-1:	S(CH3)(COS)	C(SC)(H)3	C(OC[5])(SC)(S)	S(CH3)(COS)	C(SC)(H)3	C(OC[5])(SC)(S)	102.7510	0.000	1	102.7510	0.000	1	102.4847	0.190	3	100.2318	2.724	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	O-2:S-2:S-1:	S(CH3)(COS)	C(SC)(H)3	C(OC[6])(SC)(S)	S(CH3)(COS)	C(SC)(H)3	C(OC[6])(SC)(S)	102.3515	0.523	2	102.3515	0.273	2	102.4847	0.190	3	100.2318	2.724	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	S-2:S-2:O-1:	S(CH3)(COS)	C(SC)(H)3	C(SC)(SS)(O)	S(CH3)(COS)	C(SC)(H)3	C(SC)(SS)(O)	97.9996	0.051	2	97.9996	0.003	2	97.9996	0.003	2	100.2318	2.724	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-2:O-2:S-2:	S(CH3)(CNO)	C(SC)(H)3	C(NC)(OC)(SC)	S(CH3)(CNO)	C(SC)(H)3	C(NC)(OC)(SC)	103.0720	0.000	1	103.0720	0.000	1	103.0720	0.000	1	102.7591	1.966	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-2:S-2:S-2:	S(CH3)(CNS)	C(SC)(H)3	C(NC)(SC)2	S(CH3)(CNS)	C(SC)(H)3	C(NC)(SC)2	102.4750	1.819	12	102.4750	3.308	12	102.5559	2.349	37	102.7591	1.966	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-2:S-2:S-2:	S(CH3)(CNS)	C(SC)(H)3	C(NC[5a])(SC)2	S(CH3)(CNS)	C(SC)(H)3	C(NC[5a])(SC)2	102.2295	0.890	2	102.2295	0.793	2	102.5559	2.349	37	102.7591	1.966	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-2:S-2:S-2:	S(CH3)(CNS)	C(SC)(H)3	C(NN)(SC)(SV)	S(CH3)(CNS)	C(SC)(H)3	C(NN)(SC)(SV)	102.5870	0.741	7	102.5870	0.549	7	102.5559	2.349	37	102.7591	1.966	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-2:S-2:S-2:	S(CH3)(CNS)	C(SC)(H)3	C(NN)(SC)2	S(CH3)(CNS)	C(SC)(H)3	C(NN)(SC)2	102.6437	1.706	16	102.6437	2.911	16	102.5559	2.349	37	102.7591	1.966	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	S-2:N-2:S-2:	S(CH3)(CNS)	C(SC)(H)3	C(SC[6a])(NC)(SC)	S(CH3)(CNS)	C(SC)(H)3	C(SC[6a])(NC)(SC)	101.9215	0.228	2	101.9215	0.052	2	102.7155	1.108	18	102.7591	1.966	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	S-2:N-2:S-2:	S(CH3)(CNS)	C(SC)(H)3	C(SFe)(NN)(SC)	S(CH3)(CNS)	C(SC)(H)3	C(SFe)(NN)(SC)	102.2315	0.035	2	102.2315	0.001	2	102.7155	1.108	18	102.7591	1.966	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	S-2:N-2:S-2:	S(CH3)(CNS)	C(SC)(H)3	C(SNi)(NN)(SC)	S(CH3)(CNS)	C(SC)(H)3	C(SNi)(NN)(SC)	102.8569	1.165	13	102.8569	1.357	13	102.7155	1.108	18	102.7591	1.966	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	S-2:N-2:S-2:	S(CH3)(CNS)	C(SC)(H)3	C(SPt)(NN)(SC)	S(CH3)(CNS)	C(SC)(H)3	C(SPt)(NN)(SC)	103.4330	0.000	1	103.4330	0.000	1	102.7155	1.108	18	102.7591	1.966	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	S-2:S-2:S-2:	S(CH3)(CSS)	C(SC)(H)3	C(SFe)2(SC)	S(CH3)(CSS)	C(SC)(H)3	C(SFe)2(SC)	104.3572	0.180	5	104.3572	0.032	5	104.3572	0.032	5	102.7591	1.966	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-2:N-3:S-2:	S(CH3)(CNN)	C(SC)(H)3	C(NC[5a])(NCN)(SC)	S(CH3)(CNN)	C(SC)(H)3	C(NC[5a])(NCN)(SC)	101.8070	0.000	1	101.8070	0.000	1	101.8070	0.000	1	101.8070	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	2:4:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-2:C-4:S-2:	S(CH3)(CCN)	C(SC)(H)3	C(NC[6a])(CCHH)(SC)	S(CH3)(CCN)	C(SC)(H)3	C(NC[6a])(CCHH)(SC)	101.1370	0.000	1	101.1370	0.000	1	101.1370	0.000	1	101.1370	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:S-2:H-1:	S(CH3)(CCH)	C(SC)(H)3	C(CC[5a]H)(SC)(H)	S(CH3)(CCH)	C(SC)(H)3	C(CC[5a]H)(SC)(H)	101.0050	0.000	1	101.0050	0.000	1	100.6023	0.539	4	103.0069	4.179	53	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:S-2:H-1:	S(CH3)(CCH)	C(SC)(H)3	C(CC[6a]C)(SC)(H)	S(CH3)(CCH)	C(SC)(H)3	C(CC[6a]C)(SC)(H)	99.5472	0.000	1	99.5472	0.000	1	100.6023	0.539	4	103.0069	4.179	53	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:S-2:H-1:	S(CH3)(CCH)	C(SC)(H)3	C(CC[6a]N[5a])(SC)(H)	S(CH3)(CCH)	C(SC)(H)3	C(CC[6a]N[5a])(SC)(H)	100.9285	0.357	2	100.9285	0.128	2	100.6023	0.539	4	103.0069	4.179	53	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:S-2:O-1:	S(CH3)(CCO)	C(SC)(H)3	C(CC[6a]C)(SC)(O)	S(CH3)(CCO)	C(SC)(H)3	C(CC[6a]C)(SC)(O)	100.4870	0.000	1	100.4870	0.000	1	100.4870	0.000	1	103.0069	4.179	53	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:S-2:S-1:	S(CH3)(CCS)	C(SC)(H)3	C(CCH)(SC)(S)	S(CH3)(CCS)	C(SC)(H)3	C(CCH)(SC)(S)	105.7150	1.084	16	105.7150	1.174	16	105.5130	1.794	17	103.0069	4.179	53	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:S-2:S-1:	S(CH3)(CCS)	C(SC)(H)3	C(CSS)(SC)(S)	S(CH3)(CCS)	C(SC)(H)3	C(CSS)(SC)(S)	102.2810	0.000	1	102.2810	0.000	1	105.5130	1.794	17	103.0069	4.179	53	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:S-2:O-1:	S(CH3)(CNO)	C(SC)(H)3	C(NCH)(SC)(O)	S(CH3)(CNO)	C(SC)(H)3	C(NCH)(SC)(O)	99.2122	0.000	1	99.2122	0.000	1	99.2122	0.000	1	103.0069	4.179	53	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:S-2:S-1:	S(CH3)(CNS)	C(SC)(H)3	C(NCH)(SC)(S)	S(CH3)(CNS)	C(SC)(H)3	C(NCH)(SC)(S)	103.0730	0.000	1	103.0730	0.000	1	102.1179	0.435	30	103.0069	4.179	53	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:S-2:S-1:	S(CH3)(CNS)	C(SC)(H)3	C(NCN)(SC)(S)	S(CH3)(CNS)	C(SC)(H)3	C(NCN)(SC)(S)	102.7408	0.540	5	102.7408	0.291	5	102.1179	0.435	30	103.0069	4.179	53	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:S-2:S-1:	S(CH3)(CNS)	C(SC)(H)3	C(NHN)(SC)(S)	S(CH3)(CNS)	C(SC)(H)3	C(NHN)(SC)(S)	101.9483	0.586	24	101.9483	0.343	24	102.1179	0.435	30	103.0069	4.179	53	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:F-1:F-1:F-1:	C-3:S-2:S-2:	S(CF3)(CCS)	C(SC)(F)3	C(CCH)(SC)2	S(CF3)(CCS)	C(SC)(F)3	C(CCH)(SC)2	104.5520	0.000	1	104.5520	0.000	1	104.5520	0.000	1	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:C-2:S-2:	S(CH3)(CCC)	C(SC)(H)3	C(CCH)(CC)(SC)	S(CH3)(CCC)	C(SC)(H)3	C(CCH)(CC)(SC)	103.5400	0.000	1	103.5400	0.000	1	103.2210	0.204	2	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:C-2:S-2:	S(CH3)(CCC)	C(SC)(H)3	C(CCS)(CC)(SC)	S(CH3)(CCC)	C(SC)(H)3	C(CCS)(CC)(SC)	102.9020	0.000	1	102.9020	0.000	1	103.2210	0.204	2	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:N-2:S-2:	S(CH3)(CCN)	C(SC)(H)3	C(CCN)(NC)(SC)	S(CH3)(CCN)	C(SC)(H)3	C(CCN)(NC)(SC)	99.8026	0.000	1	99.8026	0.000	1	102.1482	2.526	4	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:N-2:S-2:	S(CH3)(CCN)	C(SC)(H)3	C(CCS)(NC)(SC)	S(CH3)(CCN)	C(SC)(H)3	C(CCS)(NC)(SC)	103.2960	0.000	1	103.2960	0.000	1	102.1482	2.526	4	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:N-2:S-2:	S(CH3)(CCN)	C(SC)(H)3	C(CNO)(NO)(SC)	S(CH3)(CCN)	C(SC)(H)3	C(CNO)(NO)(SC)	102.7470	0.205	2	102.7470	0.042	2	102.1482	2.526	4	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:S-2:S-2:	S(CH3)(CCS)	C(SC)(H)3	C(CCC)(SC)2	S(CH3)(CCS)	C(SC)(H)3	C(CCC)(SC)2	103.1586	0.768	12	103.1586	0.590	12	104.2719	1.370	76	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:S-2:S-2:	S(CH3)(CCS)	C(SC)(H)3	C(CCH)(SC)2	S(CH3)(CCS)	C(SC)(H)3	C(CCH)(SC)2	104.2298	0.715	31	104.2298	0.512	31	104.2719	1.370	76	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:S-2:S-2:	S(CH3)(CCS)	C(SC)(H)3	C(CCH)(SCu)(SC)	S(CH3)(CCS)	C(SC)(H)3	C(CCH)(SCu)(SC)	104.4873	0.423	3	104.4873	0.179	3	104.2719	1.370	76	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:S-2:S-2:	S(CH3)(CCS)	C(SC)(H)3	C(CCH)(SNi)(SC)	S(CH3)(CCS)	C(SC)(H)3	C(CCH)(SNi)(SC)	105.7379	0.844	9	105.7379	0.713	9	104.2719	1.370	76	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:S-2:S-2:	S(CH3)(CCS)	C(SC)(H)3	C(CCH)(SPd)(SC)	S(CH3)(CCS)	C(SC)(H)3	C(CCH)(SPd)(SC)	106.3580	0.000	1	106.3580	0.000	1	104.2719	1.370	76	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:S-2:S-2:	S(CH3)(CCS)	C(SC)(H)3	C(CCH)(SPt)(SC)	S(CH3)(CCS)	C(SC)(H)3	C(CCH)(SPt)(SC)	105.3449	0.662	10	105.3449	0.438	10	104.2719	1.370	76	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:S-2:S-2:	S(CH3)(CCS)	C(SC)(H)3	C(CCH)(SRu)(SC)	S(CH3)(CCS)	C(SC)(H)3	C(CCH)(SRu)(SC)	104.6510	0.000	1	104.6510	0.000	1	104.2719	1.370	76	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:S-2:S-2:	S(CH3)(CCS)	C(SC)(H)3	C(CCO)(SC)2	S(CH3)(CCS)	C(SC)(H)3	C(CCO)(SC)2	103.0110	0.000	1	103.0110	0.000	1	104.2719	1.370	76	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:S-2:S-2:	S(CH3)(CCS)	C(SC)(H)3	C(CC[6a]C)(SC)2	S(CH3)(CCS)	C(SC)(H)3	C(CC[6a]C)(SC)2	102.8834	0.702	8	102.8834	0.492	8	104.2719	1.370	76	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:N-2:S-2:	S(CH3)(CNN)	C(SC)(H)3	C(NCH)(NC)(SC)	S(CH3)(CNN)	C(SC)(H)3	C(NCH)(NC)(SC)	105.4120	0.000	1	105.4120	0.000	1	102.8049	2.889	15	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:N-2:S-2:	S(CH3)(CNN)	C(SC)(H)3	C(NCH)(NN)(SC)	S(CH3)(CNN)	C(SC)(H)3	C(NCH)(NN)(SC)	103.5820	0.000	1	103.5820	0.000	1	102.8049	2.889	15	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:N-2:S-2:	S(CH3)(CNN)	C(SC)(H)3	C(NC[5a]H)(NC)(SC)	S(CH3)(CNN)	C(SC)(H)3	C(NC[5a]H)(NC)(SC)	100.5750	0.000	1	100.5750	0.000	1	102.8049	2.889	15	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:N-2:S-2:	S(CH3)(CNN)	C(SC)(H)3	C(NC[6a]H)(NC)(SC)	S(CH3)(CNN)	C(SC)(H)3	C(NC[6a]H)(NC)(SC)	105.7040	0.000	1	105.7040	0.000	1	102.8049	2.889	15	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:N-2:S-2:	S(CH3)(CNN)	C(SC)(H)3	C(NFeH)(NN)(SC)	S(CH3)(CNN)	C(SC)(H)3	C(NFeH)(NN)(SC)	101.9590	0.672	4	101.9590	0.451	4	102.8049	2.889	15	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:N-2:S-2:	S(CH3)(CNN)	C(SC)(H)3	C(NHH)(NN)(SC)	S(CH3)(CNN)	C(SC)(H)3	C(NHH)(NN)(SC)	103.6277	1.476	3	103.6277	2.177	3	102.8049	2.889	15	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:N-2:S-2:	S(CH3)(CNN)	C(SC)(H)3	C(NNiH)(NN)(SC)	S(CH3)(CNN)	C(SC)(H)3	C(NNiH)(NN)(SC)	102.8080	0.000	1	102.8080	0.000	1	102.8049	2.889	15	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:N-2:S-2:	S(CH3)(CNN)	C(SC)(H)3	C(NZnC)(NN)(SC)	S(CH3)(CNN)	C(SC)(H)3	C(NZnC)(NN)(SC)	101.7577	1.699	3	101.7577	2.888	3	102.8049	2.889	15	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:S-2:S-2:	S(CH3)(CNS)	C(SC)(H)3	C(NCN)(SCu)(SC)	S(CH3)(CNS)	C(SC)(H)3	C(NCN)(SCu)(SC)	102.9445	0.513	2	102.9445	0.263	2	103.5750	0.659	5	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:S-2:S-2:	S(CH3)(CNS)	C(SC)(H)3	C(NCN)(STc)(SC)	S(CH3)(CNS)	C(SC)(H)3	C(NCN)(STc)(SC)	103.1920	0.000	1	103.1920	0.000	1	103.5750	0.659	5	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:S-2:S-2:	S(CH3)(CNS)	C(SC)(H)3	C(NHN)(SZn)(SC)	S(CH3)(CNS)	C(SC)(H)3	C(NHN)(SZn)(SC)	104.3970	0.284	2	104.3970	0.081	2	103.5750	0.659	5	103.9243	1.923	103	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:F-1:F-1:F-1:	C-3:C-3:S-2:	S(CF3)(CCC)	C(SC)(F)3	C(CC[5a]O)(CHH)(SC)	S(CF3)(CCC)	C(SC)(F)3	C(CC[5a]O)(CHH)(SC)	100.6560	0.000	1	100.6560	0.000	1	100.6560	0.000	1	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:C-3:S-2:	S(CH3)(CCC)	C(SC)(H)3	C(CCC)2(SC)	S(CH3)(CCC)	C(SC)(H)3	C(CCC)2(SC)	107.4150	0.327	2	107.4150	0.107	2	103.7411	3.288	14	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:C-3:S-2:	S(CH3)(CCC)	C(SC)(H)3	C(CCH)(CCS)(SC)	S(CH3)(CCC)	C(SC)(H)3	C(CCH)(CCS)(SC)	104.1515	1.056	2	104.1515	1.115	2	103.7411	3.288	14	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:C-3:S-2:	S(CH3)(CCC)	C(SC)(H)3	C(CC[3]O)(CNO)(SC)	S(CH3)(CCC)	C(SC)(H)3	C(CC[3]O)(CNO)(SC)	100.4040	0.000	1	100.4040	0.000	1	103.7411	3.288	14	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:C-3:S-2:	S(CH3)(CCC)	C(SC)(H)3	C(CC[5a]O)(CCH)(SC)	S(CH3)(CCC)	C(SC)(H)3	C(CC[5a]O)(CCH)(SC)	103.1075	0.409	2	103.1075	0.168	2	103.7411	3.288	14	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:C-3:S-2:	S(CH3)(CCC)	C(SC)(H)3	C(CC[6a]O)(CCH)(SC)	S(CH3)(CCC)	C(SC)(H)3	C(CC[6a]O)(CCH)(SC)	103.2047	0.221	6	103.2047	0.049	6	103.7411	3.288	14	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:C-3:S-2:	S(CH3)(CCC)	C(SC)(H)3	C(CC[6a]O)(CNO)(SC)	S(CH3)(CCC)	C(SC)(H)3	C(CC[6a]O)(CNO)(SC)	103.3950	0.000	1	103.3950	0.000	1	103.7411	3.288	14	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:N-3:S-2:	S(CH3)(CCN)	C(SC)(H)3	C(CCC)(NCH)(SC)	S(CH3)(CCN)	C(SC)(H)3	C(CCC)(NCH)(SC)	106.5130	0.000	1	106.5130	0.000	1	103.6069	4.574	7	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:N-3:S-2:	S(CH3)(CCN)	C(SC)(H)3	C(CCC)(NHS)(SC)	S(CH3)(CCN)	C(SC)(H)3	C(CCC)(NHS)(SC)	101.2670	0.000	1	101.2670	0.000	1	103.6069	4.574	7	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:N-3:S-2:	S(CH3)(CCN)	C(SC)(H)3	C(CCS)(NCH)(SC)	S(CH3)(CCN)	C(SC)(H)3	C(CCS)(NCH)(SC)	103.3067	2.546	3	103.3067	6.483	3	103.6069	4.574	7	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:N-3:S-2:	S(CH3)(CCN)	C(SC)(H)3	C(CHN)(NCH)(SC)	S(CH3)(CCN)	C(SC)(H)3	C(CHN)(NCH)(SC)	104.1160	0.000	1	104.1160	0.000	1	103.6069	4.574	7	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:N-3:S-2:	S(CH3)(CCN)	C(SC)(H)3	C(CN[5a]C)(NC[6a]H)(SC)	S(CH3)(CCN)	C(SC)(H)3	C(CN[5a]C)(NC[6a]H)(SC)	103.4320	0.000	1	103.4320	0.000	1	103.6069	4.574	7	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:S-3:S-2:	S(CH3)(CCS)	C(SC)(H)3	C(CCC)(SCO)(SC)	S(CH3)(CCS)	C(SC)(H)3	C(CCC)(SCO)(SC)	105.6450	0.000	1	105.6450	0.000	1	105.6450	0.000	1	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:C-3:S-2:	S(CH3)(CCN)	C(SC)(H)3	C(NC[6a]H)(CCC)(SC)	S(CH3)(CCN)	C(SC)(H)3	C(NC[6a]H)(CCC)(SC)	104.4900	0.000	1	104.4900	0.000	1	104.3654	2.321	10	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:C-3:S-2:	S(CH3)(CCN)	C(SC)(H)3	C(NC[6a]H)(CCS)(SC)	S(CH3)(CCN)	C(SC)(H)3	C(NC[6a]H)(CCS)(SC)	104.5050	1.655	8	104.5050	2.739	8	104.3654	2.321	10	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:C-3:S-2:	S(CH3)(CCN)	C(SC)(H)3	C(NFeO)(CNS)(SC)	S(CH3)(CCN)	C(SC)(H)3	C(NFeO)(CNS)(SC)	103.1240	0.000	1	103.1240	0.000	1	104.3654	2.321	10	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:N-3:S-2:	S(CH3)(CNN)	C(SC)(H)3	C(NCH)2(SC)	S(CH3)(CNN)	C(SC)(H)3	C(NCH)2(SC)	103.2110	0.000	1	103.2110	0.000	1	102.9482	1.025	5	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:N-3:S-2:	S(CH3)(CNN)	C(SC)(H)3	C(NHH)(NHN)(SC)	S(CH3)(CNN)	C(SC)(H)3	C(NHH)(NHN)(SC)	101.7360	0.000	1	101.7360	0.000	1	102.9482	1.025	5	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:N-3:S-2:	S(CH3)(CNN)	C(SC)(H)3	C(NHH)2(SC)	S(CH3)(CNN)	C(SC)(H)3	C(NHH)2(SC)	104.4420	0.000	1	104.4420	0.000	1	102.9482	1.025	5	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	N-3:N-3:S-2:	S(CH3)(CNN)	C(SC)(H)3	C(NZnH)(NHN)(SC)	S(CH3)(CNN)	C(SC)(H)3	C(NZnH)(NHN)(SC)	102.6760	0.426	2	102.6760	0.181	2	102.9482	1.025	5	103.7452	3.121	38	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:4:2:	C-4:C-3:	S-2:F-1:F-1:F-1:	C-3:C-4:S-2:	S(CF3)(CCC)	C(SC)(F)3	C(CC[6a]H)(CCHH)(SC)	S(CF3)(CCC)	C(SC)(F)3	C(CC[6a]H)(CCHH)(SC)	100.7080	0.735	2	100.7080	0.541	2	100.7080	0.541	2	103.6670	3.340	9	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:4:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:C-4:S-2:	S(CH3)(CCC)	C(SC)(H)3	C(CC[5a]H)(CCHH)(SC)	S(CH3)(CCC)	C(SC)(H)3	C(CC[5a]H)(CCHH)(SC)	105.3990	0.072	2	105.3990	0.005	2	104.5124	0.610	7	103.6670	3.340	9	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	3:4:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-3:C-4:S-2:	S(CH3)(CCC)	C(SC)(H)3	C(CC[5a]H)(CH3)(SC)	S(CH3)(CCC)	C(SC)(H)3	C(CC[5a]H)(CH3)(SC)	104.1578	0.603	5	104.1578	0.364	5	104.5124	0.610	7	103.6670	3.340	9	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-4:S-2:O-1:	S(CH3)(CCO)	C(SC)(H)3	C(CCCH)(SC)(O)	S(CH3)(CCO)	C(SC)(H)3	C(CCCH)(SC)(O)	102.1490	0.000	1	102.1490	0.000	1	101.3580	1.251	2	102.3530	1.182	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-4:S-2:O-1:	S(CH3)(CCO)	C(SC)(H)3	C(CCHN)(SC)(O)	S(CH3)(CCO)	C(SC)(H)3	C(CCHN)(SC)(O)	100.5670	0.000	1	100.5670	0.000	1	101.3580	1.251	2	102.3530	1.182	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-4:S-2:S-1:	S(CH3)(CCS)	C(SC)(H)3	C(CCOO)(SC)(S)	S(CH3)(CCS)	C(SC)(H)3	C(CCOO)(SC)(S)	102.8890	0.000	1	102.8890	0.000	1	102.8890	0.000	1	102.3530	1.182	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	P-4:S-2:S-1:	S(CH3)(CPS)	C(SC)(H)3	C(PC[6a]2B)(SC)(S)	S(CH3)(CPS)	C(SC)(H)3	C(PC[6a]2B)(SC)(S)	102.8030	0.000	1	102.8030	0.000	1	103.0800	0.153	2	102.3530	1.182	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	S-2:H-1:H-1:H-1:	P-4:S-2:S-1:	S(CH3)(CPS)	C(SC)(H)3	C(PC[6a]2Fe)(SC)(S)	S(CH3)(CPS)	C(SC)(H)3	C(PC[6a]2Fe)(SC)(S)	103.3570	0.000	1	103.3570	0.000	1	103.0800	0.153	2	102.3530	1.182	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-4:N-2:S-2:	S(CH3)(CCN)	C(SC)(H)3	C(CC[3]HH)(NC[6a])(SC)	S(CH3)(CCN)	C(SC)(H)3	C(CC[3]HH)(NC[6a])(SC)	101.8640	0.000	1	101.8640	0.000	1	102.2640	0.278	4	102.5353	0.428	6	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-4:N-2:S-2:	S(CH3)(CCN)	C(SC)(H)3	C(CC[5]HH)(NC[6a])(SC)	S(CH3)(CCN)	C(SC)(H)3	C(CC[5]HH)(NC[6a])(SC)	102.3973	0.557	3	102.3973	0.310	3	102.2640	0.278	4	102.5353	0.428	6	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	P-4:S-2:S-2:	S(CH3)(CPS)	C(SC)(H)3	C(PC[5]MoS)(SMo)(SC)	S(CH3)(CPS)	C(SC)(H)3	C(PC[5]MoS)(SMo)(SC)	102.6190	0.000	1	102.6190	0.000	1	103.0780	0.421	2	102.5353	0.428	6	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	P-4:S-2:S-2:	S(CH3)(CPS)	C(SC)(H)3	C(PC[6a]2Fe)(SFe)(SC)	S(CH3)(CPS)	C(SC)(H)3	C(PC[6a]2Fe)(SFe)(SC)	103.5370	0.000	1	103.5370	0.000	1	103.0780	0.421	2	102.5353	0.428	6	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	4:3:2:	C-4:C-3:	S-2:F-1:F-1:F-1:	C-4:C-3:S-2:	S(CF3)(CCC)	C(SC)(F)3	C(CCHH)(CCC)(SC)	S(CF3)(CCC)	C(SC)(F)3	C(CCHH)(CCC)(SC)	100.8883	1.427	2	100.8883	2.035	2	100.8883	2.035	2	103.4777	2.260	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	4:3:2:	C-4:C-3:	S-2:F-1:F-1:F-1:	P-4:C-3:S-2:	S(CF3)(CCP)	C(SC)(F)3	C(PC[6a]3)(COO)(SC)	S(CF3)(CCP)	C(SC)(F)3	C(PC[6a]3)(COO)(SC)	102.4550	0.000	1	102.4550	0.000	1	102.4550	0.000	1	103.4777	2.260	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	4:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-4:C-3:S-2:	S(CH3)(CCC)	C(SC)(H)3	C(CCHH)(CCH)(SC)	S(CH3)(CCC)	C(SC)(H)3	C(CCHH)(CCH)(SC)	104.7680	0.000	1	104.7680	0.000	1	104.2529	0.186	8	103.4777	2.260	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:1:1:1:	4:3:2:	C-4:C-3:	S-2:H-1:H-1:H-1:	C-4:C-3:S-2:	S(CH3)(CCC)	C(SC)(H)3	C(CH3)(CCH)(SC)	S(CH3)(CCC)	C(SC)(H)3	C(CH3)(CCH)(SC)	104.1793	0.408	7	104.1793	0.166	7	104.2529	0.186	8	103.4777	2.260	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:2:1:1:	3:2:1:	C-4:C-3:	S-2:S-2:H-1:H-1:	C-3:S-2:S-1:	S(CHHS)(CCS)	C(SC)2(H)2	C(CNN)(SC)(S)	S(CHHS)(CCS)	C(SC)2(H)2	C(CNN)(SC)(S)	100.3995	0.063	2	100.3995	0.004	2	100.3995	0.004	2	101.7662	1.718	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:2:1:1:	3:2:1:	C-4:C-3:	S-2:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CHHS)(CNS)	C(SC)(SS)(H)2	C(NCH)(SC)(S)	S(CHHS)(CNS)	C(SC)(SS)(H)2	C(NCH)(SC)(S)	103.2580	0.000	1	103.2580	0.000	1	102.6773	0.320	3	101.7662	1.718	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	2:2:1:1:	3:2:1:	C-4:C-3:	S-2:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CHHS)(CNS)	C(SC)2(H)2	C(NCC)(SC)(S)	S(CHHS)(CNS)	C(SC)2(H)2	C(NCC)(SC)(S)	102.3870	0.368	2	102.3870	0.135	2	102.6773	0.320	3	101.7662	1.718	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C-3:S-2:H-1:H-1:	O-2:S-2:S-1:	S(CCHH)(COS)	C(COO)(SC)(H)2	C(OC)(SC)(S)	S(CCHH)(COS)	C(COO)(SC)(H)2	C(OC)(SC)(S)	101.5430	0.238	3	101.5430	0.057	3	101.5430	0.057	3	103.1825	2.230	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C-3:S-2:H-1:H-1:	S-2:S-2:S-1:	S(CCHH)(CSS)	C(COO)(SC)(H)2	C(SC)2(S)	S(CCHH)(CSS)	C(COO)(SC)(H)2	C(SC)2(S)	102.6903	0.708	3	102.6903	0.501	3	102.6903	0.501	3	103.1825	2.230	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C[6]-3:S-2:H-1:H-1:	N-2:S-2:S-1:	S(CC[6]HH)(CNS)	C(C[6]C[6]N[6])(SC)(H)2	C(NN)(SC)(S)	S(CC[6]HH)(CNS)	C(C[6]C[6]N[6])(SC)(H)2	C(NN)(SC)(S)	103.9020	0.000	1	103.9020	0.000	1	103.9020	0.000	1	103.1825	2.230	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-2:S-2:S-1:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(NN)(SC)(S)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(NN)(SC)(S)	103.9790	0.000	1	103.9790	0.000	1	103.9790	0.000	1	103.1825	2.230	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	S-2:S-2:S-1:	S(CC[6a]HH)(CSS)	C(C[6a]C[6a]2)(SC)(H)2	C(SC)2(S)	S(CC[6a]HH)(CSS)	C(C[6a]C[6a]2)(SC)(H)2	C(SC)2(S)	104.8087	1.287	3	104.8087	1.656	3	104.8087	1.656	3	103.1825	2.230	11	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C-3:S-2:H-1:H-1:	N-2:S-2:S-2:	S(CCHH)(CNS)	C(COO)(SC)(H)2	C(NN)(SC)2	S(CCHH)(CNS)	C(COO)(SC)(H)2	C(NN)(SC)2	100.7375	1.027	2	100.7375	1.056	2	100.7375	1.056	2	103.0013	3.283	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C-3:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CCHH)(CNS)	C(CCH)(SC)(H)2	C(SZn)(NN)(SC)	S(CCHH)(CNS)	C(CCH)(SC)(H)2	C(SZn)(NN)(SC)	104.5700	0.000	1	104.5700	0.000	1	104.5700	0.000	1	103.0013	3.283	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-2:S-2:S-2:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(NN)(SC)(SS)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(NN)(SC)(SS)	99.7130	0.160	3	99.7130	0.026	3	102.3902	4.474	22	103.0013	3.283	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-2:S-2:S-2:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(NN)(SC)(SV)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(NN)(SC)(SV)	104.4190	0.000	1	104.4190	0.000	1	102.3902	4.474	22	103.0013	3.283	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-2:S-2:S-2:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(NN)(SC)2	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(NN)(SC)2	102.7237	1.975	18	102.7237	3.899	18	102.3902	4.474	22	103.0013	3.283	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(SCd)(NN)(SC)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(SCd)(NN)(SC)	104.7070	0.000	1	104.7070	0.000	1	103.4570	2.101	36	103.0013	3.283	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(SCu)(NN)(SC)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(SCu)(NN)(SC)	104.3995	0.226	2	104.3995	0.051	2	103.4570	2.101	36	103.0013	3.283	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(SMo)(NN)(SC)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(SMo)(NN)(SC)	102.0707	1.660	6	102.0707	2.757	6	103.4570	2.101	36	103.0013	3.283	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(SNi)(NN)(SC)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(SNi)(NN)(SC)	103.4796	1.427	18	103.4796	2.036	18	103.4570	2.101	36	103.0013	3.283	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(SPd)(NN)(SC)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(SPd)(NN)(SC)	104.6000	0.332	2	104.6000	0.110	2	103.4570	2.101	36	103.0013	3.283	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(SSn)(NN)(SC)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(SSn)(NN)(SC)	102.8640	0.000	1	102.8640	0.000	1	103.4570	2.101	36	103.0013	3.283	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(SZn)(NN)(SC)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(SZn)(NN)(SC)	103.7296	0.976	5	103.7296	0.953	5	103.4570	2.101	36	103.0013	3.283	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]N[6a])(SC)(H)2	C(SNi)(NN)(SC)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]N[6a])(SC)(H)2	C(SNi)(NN)(SC)	105.1770	0.000	1	105.1770	0.000	1	103.4570	2.101	36	103.0013	3.283	61	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:4:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-2:C-4:S-2:	S(CC[6a]HH)(CCN)	C(C[6a]C[6a]2)(SC)(H)2	C(NC[6a])(CCHH)(SC)	S(CC[6a]HH)(CCN)	C(C[6a]C[6a]2)(SC)(H)2	C(NC[6a])(CCHH)(SC)	102.1010	0.000	1	102.1010	0.000	1	102.0895	0.000	2	102.0895	0.000	2	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	2:4:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-2:C-4:S-2:	S(CC[6a]HH)(CCN)	C(C[6a]C[6a]N[6a])(SC)(H)2	C(NC[6a])(CCHH)(SC)	S(CC[6a]HH)(CCN)	C(C[6a]C[6a]N[6a])(SC)(H)2	C(NC[6a])(CCHH)(SC)	102.0780	0.000	1	102.0780	0.000	1	102.0895	0.000	2	102.0895	0.000	2	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:S-2:H-1:H-1:	C-3:S-2:H-1:	S(CCHH)(CCH)	C(CC[6a]O)(SC)(H)2	C(CC[6a]O)(SC)(H)	S(CCHH)(CCH)	C(CC[6a]O)(SC)(H)2	C(CC[6a]O)(SC)(H)	97.8292	0.000	1	97.8292	0.000	1	97.8292	0.000	1	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:S-2:H-1:H-1:	C-3:S-2:S-1:	S(CCHH)(CCS)	C(CNN)(SC)(H)2	C(CNN)(SC)(S)	S(CCHH)(CCS)	C(CNN)(SC)(H)2	C(CNN)(SC)(S)	104.5050	0.000	1	104.5050	0.000	1	104.5050	0.000	1	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:S-2:H-1:H-1:	N-3:S-2:O-1:	S(CCHH)(CNO)	C(CCC)(SC)(H)2	C(NCH)(SC)(O)	S(CCHH)(CNO)	C(CCC)(SC)(H)2	C(NCH)(SC)(O)	96.7841	0.000	1	96.7841	0.000	1	96.7841	0.000	1	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CCHH)(CNS)	C(CC[6a]O)(SC)(H)2	C(NCC)(SC)(S)	S(CCHH)(CNS)	C(CC[6a]O)(SC)(H)2	C(NCC)(SC)(S)	102.2770	0.000	1	102.2770	0.000	1	101.0987	2.071	6	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CCHH)(CNS)	C(COO)(SC)(H)2	C(NCC)(SC)(S)	S(CCHH)(CNS)	C(COO)(SC)(H)2	C(NCC)(SC)(S)	103.4230	0.000	1	103.4230	0.000	1	101.0987	2.071	6	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CCHH)(CNS)	C(COO)(SC)(H)2	C(NHN)(SC)(S)	S(CCHH)(CNS)	C(COO)(SC)(H)2	C(NHN)(SC)(S)	100.2230	0.407	4	100.2230	0.166	4	101.0987	2.071	6	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6]-3:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CC[6]HH)(CNS)	C(C[6]C[6]N[6])(SC)(H)2	C(NHN)(SC)(S)	S(CC[6]HH)(CNS)	C(C[6]C[6]N[6])(SC)(H)2	C(NHN)(SC)(S)	101.4250	0.000	1	101.4250	0.000	1	101.4250	0.000	1	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	C-3:S-2:H-1:	S(CC[6a]HH)(CCH)	C(C[6a]C[6a]2)(SC)(H)2	C(CCH)(SC)(H)	S(CC[6a]HH)(CCH)	C(C[6a]C[6a]2)(SC)(H)2	C(CCH)(SC)(H)	99.2520	0.000	1	99.2520	0.000	1	99.2520	0.000	1	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	C[5]-3:S-2:S-1:	S(CC[6a]HH)(CC[5]S)	C(C[6a]C[6a]2)(SC)(H)2	C(C[5]C[5]2)(SC)(S)	S(CC[6a]HH)(CC[5]S)	C(C[6a]C[6a]2)(SC)(H)2	C(C[5]C[5]2)(SC)(S)	105.2540	0.171	2	105.2540	0.029	2	105.2540	0.029	2	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	C[5a]-3:S-2:O-1:	S(CC[6a]HH)(CC[5a]O)	C(C[6a]C[6a]2)(SC)(H)2	C(C[5a]N[5a]S[5a])(SC)(O)	S(CC[6a]HH)(CC[5a]O)	C(C[6a]C[6a]2)(SC)(H)2	C(C[5a]N[5a]S[5a])(SC)(O)	99.4621	0.000	1	99.4621	0.000	1	99.4621	0.000	1	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	C[6]-3:S-2:S-1:	S(CC[6a]HH)(CC[6]S)	C(C[6a]C[6a]2)(SC)(H)2	C(C[6]C[6]2)(SC)(S)	S(CC[6a]HH)(CC[6]S)	C(C[6a]C[6a]2)(SC)(H)2	C(C[6]C[6]2)(SC)(S)	103.4913	0.501	3	103.4913	0.251	3	103.4913	0.251	3	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-3:S-2:O-1:	S(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(SC)(H)2	C(NCC)(SC)(O)	S(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(SC)(H)2	C(NCC)(SC)(O)	99.3156	0.000	1	99.3156	0.000	1	99.3156	0.000	1	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C(NCC)(SC)(S)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C(NCC)(SC)(S)	103.9323	0.740	6	103.9323	0.548	6	102.3554	1.055	52	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C(NHN)(SC)(S)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C(NHN)(SC)(S)	102.3315	0.276	2	102.3315	0.076	2	102.3554	1.055	52	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(NCC)(SC)(S)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(NCC)(SC)(S)	102.8050	0.000	1	102.8050	0.000	1	102.3554	1.055	52	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(NCH)(SC)(S)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(NCH)(SC)(S)	103.4580	0.011	2	103.4580	0.000	2	102.3554	1.055	52	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(NCN)(SC)(S)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(NCN)(SC)(S)	102.2545	0.762	2	102.2545	0.580	2	102.3554	1.055	52	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(NHN)(SC)(S)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(SC)(H)2	C(NHN)(SC)(S)	101.9631	0.749	37	101.9631	0.560	37	102.3554	1.055	52	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]N[6a])(SC)(H)2	C(NHN)(SC)(S)	S(CC[6a]HH)(CNS)	C(C[6a]C[6a]N[6a])(SC)(H)2	C(NHN)(SC)(S)	103.6805	1.852	2	103.6805	3.430	2	102.3554	1.055	52	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N[5]-3:S-2:S-1:	S(CC[6a]HH)(CN[5]S)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C(N[5]C[5]2)(SC)(S)	S(CC[6a]HH)(CN[5]S)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C(N[5]C[5]2)(SC)(S)	102.9255	0.322	2	102.9255	0.104	2	102.3953	0.410	4	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N[5]-3:S-2:S-1:	S(CC[6a]HH)(CN[5]S)	C(C[6a]C[6a]2)(SC)(H)2	C(N[5]C[5]N[5])(SC)(S)	S(CC[6a]HH)(CN[5]S)	C(C[6a]C[6a]2)(SC)(H)2	C(N[5]C[5]N[5])(SC)(S)	101.8650	0.033	2	101.8650	0.001	2	102.3953	0.410	4	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N[5a]-3:S-2:S-1:	S(CC[6a]HH)(CN[5a]S)	C(C[6a]C[6a]2)(SC)(H)2	C(N[5a]C[5a,6a]2)(SC)(S)	S(CC[6a]HH)(CN[5a]S)	C(C[6a]C[6a]2)(SC)(H)2	C(N[5a]C[5a,6a]2)(SC)(S)	102.8230	0.000	1	102.8230	0.000	1	102.8230	0.000	1	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N[6]-3:S-2:S-1:	S(CC[6a]HH)(CN[6]S)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C(N[6]C[6]2)(SC)(S)	S(CC[6a]HH)(CN[6]S)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C(N[6]C[6]2)(SC)(S)	104.3777	0.515	9	104.3777	0.265	9	104.3051	0.289	10	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N[6]-3:S-2:S-1:	S(CC[6a]HH)(CN[6]S)	C(C[6a]C[6a]2)(SC)(H)2	C(N[6]C[6]2)(SC)(S)	S(CC[6a]HH)(CN[6]S)	C(C[6a]C[6a]2)(SC)(H)2	C(N[6]C[6]2)(SC)(S)	103.6520	0.000	1	103.6520	0.000	1	104.3051	0.289	10	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	N[5]-3:S-2:H-1:H-1:	N[6]-3:S-2:S-1:	S(CN[5]HH)(CN[6]S)	C(N[5]C[5]S[5])(SC)(H)2	C(N[6]C[6]2)(SC)(S)	S(CN[5]HH)(CN[6]S)	C(N[5]C[5]S[5])(SC)(H)2	C(N[6]C[6]2)(SC)(S)	103.6970	0.000	1	103.6970	0.000	1	103.6970	0.000	1	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	N[6a]-3:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CN[6a]HH)(CNS)	C(N[6a]C[6a]2)(SC)(H)2	C(NCC)(SC)(S)	S(CN[6a]HH)(CNS)	C(N[6a]C[6a]2)(SC)(H)2	C(NCC)(SC)(S)	104.3720	0.000	1	104.3720	0.000	1	104.3720	0.000	1	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	N[6a]-3:S-2:H-1:H-1:	N[5]-3:S-2:S-1:	S(CN[6a]HH)(CN[5]S)	C(N[6a]C[6a]2)(SC)(H)2	C(N[5]C[5]2)(SC)(S)	S(CN[6a]HH)(CN[5]S)	C(N[6a]C[6a]2)(SC)(H)2	C(N[5]C[5]2)(SC)(S)	103.2460	0.000	1	103.2460	0.000	1	103.2460	0.000	1	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	N[6a]-3:S-2:H-1:H-1:	N[6]-3:S-2:S-1:	S(CN[6a]HH)(CN[6]S)	C(N[6a]C[6a]2)(SC)(H)2	C(N[6]C[6]2)(SC)(S)	S(CN[6a]HH)(CN[6]S)	C(N[6a]C[6a]2)(SC)(H)2	C(N[6]C[6]2)(SC)(S)	104.1750	0.000	1	104.1750	0.000	1	104.1750	0.000	1	102.4671	2.614	89	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:2:	C-4:C-3:	C-3:S-2:H-1:H-1:	C-3:N-2:S-2:	S(CCHH)(CCN)	C(COO)(SC)(H)2	C(CNS)(NO)(SC)	S(CCHH)(CCN)	C(COO)(SC)(H)2	C(CNS)(NO)(SC)	102.8060	0.000	1	102.8060	0.000	1	102.8060	0.000	1	102.9718	1.192	22	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:2:	C-4:C-3:	C-3:S-2:H-1:H-1:	N-3:N-2:S-2:	S(CCHH)(CNN)	C(CCH)(SC)(H)2	C(NMoH)(NN)(SC)	S(CCHH)(CNN)	C(CCH)(SC)(H)2	C(NMoH)(NN)(SC)	103.6790	0.000	1	103.6790	0.000	1	103.6790	0.000	1	102.9718	1.192	22	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	C-3:C-2:S-2:	S(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(SC)(H)2	C(CCS)(CN)(SC)	S(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(SC)(H)2	C(CCS)(CN)(SC)	102.6063	0.922	10	102.6063	0.851	10	102.6063	0.851	10	102.9718	1.192	22	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	C-3:S-2:S-2:	S(CC[6a]HH)(CCS)	C(C[6a]C[6a]2)(SC)(H)2	C(CCH)(SC)2	S(CC[6a]HH)(CCS)	C(C[6a]C[6a]2)(SC)(H)2	C(CCH)(SC)2	104.1515	0.687	2	104.1515	0.471	2	103.8910	1.141	6	102.9718	1.192	22	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	C-3:S-2:S-2:	S(CC[6a]HH)(CCS)	C(C[6a]C[6a]2)(SC)(H)2	C(CCN)(SC)2	S(CC[6a]HH)(CCS)	C(C[6a]C[6a]2)(SC)(H)2	C(CCN)(SC)2	102.7310	0.856	2	102.7310	0.732	2	103.8910	1.141	6	102.9718	1.192	22	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	C-3:S-2:S-2:	S(CC[6a]HH)(CCS)	C(C[6a]C[6a]2)(SC)(H)2	C(CSS)(SNi)(SC)	S(CC[6a]HH)(CCS)	C(C[6a]C[6a]2)(SC)(H)2	C(CSS)(SNi)(SC)	104.7905	0.234	2	104.7905	0.055	2	103.8910	1.141	6	102.9718	1.192	22	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-3:N-2:S-2:	S(CC[6a]HH)(CNN)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C(NHH)(NH)(SC)	S(CC[6a]HH)(CNN)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C(NHH)(NH)(SC)	102.0810	1.721	2	102.0810	2.962	2	102.3715	1.100	4	102.9718	1.192	22	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-3:N-2:S-2:	S(CC[6a]HH)(CNN)	C(C[6a]C[6a]2)(SC)(H)2	C(NHH)(NN)(SC)	S(CC[6a]HH)(CNN)	C(C[6a]C[6a]2)(SC)(H)2	C(NHH)(NN)(SC)	102.6910	0.000	1	102.6910	0.000	1	102.3715	1.100	4	102.9718	1.192	22	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-3:N-2:S-2:	S(CC[6a]HH)(CNN)	C(C[6a]C[6a]2)(SC)(H)2	C(NPdC)(NC)(SC)	S(CC[6a]HH)(CNN)	C(C[6a]C[6a]2)(SC)(H)2	C(NPdC)(NC)(SC)	102.6330	0.000	1	102.6330	0.000	1	102.3715	1.100	4	102.9718	1.192	22	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:3:2:	C-4:C-3:	C-3:S-2:H-1:H-1:	C-3:C-3:S-2:	S(CCHH)(CCC)	C(CC[6a]N)(SC)(H)2	C(CCN)(COO)(SC)	S(CCHH)(CCC)	C(CC[6a]N)(SC)(H)2	C(CCN)(COO)(SC)	103.9790	0.000	1	103.9790	0.000	1	103.9790	0.000	1	102.7876	4.143	24	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:3:2:	C-4:C-3:	C-3:S-2:H-1:H-1:	N-3:N-3:S-2:	S(CCHH)(CNN)	C(CNO)(SC)(H)2	C(NCH)2(SC)	S(CCHH)(CNN)	C(CNO)(SC)(H)2	C(NCH)2(SC)	103.6575	0.390	2	103.6575	0.152	2	103.6575	0.152	2	102.7876	4.143	24	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:3:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	C-3:C-3:S-2:	S(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(SC)(H)2	C(CCH)(COO)(SC)	S(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(SC)(H)2	C(CCH)(COO)(SC)	104.1400	0.000	1	104.1400	0.000	1	101.1780	4.851	5	102.7876	4.143	24	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:3:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	C-3:C-3:S-2:	S(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(SC)(H)2	C(CC[6a]N)(COO)(SC)	S(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(SC)(H)2	C(CC[6a]N)(COO)(SC)	99.6653	0.801	3	99.6653	0.642	3	101.1780	4.851	5	102.7876	4.143	24	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:3:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	C-3:C-3:S-2:	S(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(SC)(H)2	C(CCl2)(CCN)(SC)	S(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(SC)(H)2	C(CCl2)(CCN)(SC)	102.7540	0.000	1	102.7540	0.000	1	101.1780	4.851	5	102.7876	4.143	24	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:3:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C-3:S-2:	S(CC[6a]HH)(CC[6a]C)	C(C[6a]C[6a]2)(SC)(H)2	C(C[6a]C[6a]2)(CCH)(SC)	S(CC[6a]HH)(CC[6a]C)	C(C[6a]C[6a]2)(SC)(H)2	C(C[6a]C[6a]2)(CCH)(SC)	103.5210	0.000	1	103.5210	0.000	1	103.5210	0.000	1	102.7876	4.143	24	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:3:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-3:N-3:S-2:	S(CC[6a]HH)(CNN)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C(NHH)2(SC)	S(CC[6a]HH)(CNN)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	C(NHH)2(SC)	102.7115	1.240	2	102.7115	1.537	2	103.0798	4.145	15	102.7876	4.143	24	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:3:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-3:N-3:S-2:	S(CC[6a]HH)(CNN)	C(C[6a]C[6a]2)(SC)(H)2	C(NHH)(NHN)(SC)	S(CC[6a]HH)(CNN)	C(C[6a]C[6a]2)(SC)(H)2	C(NHH)(NHN)(SC)	102.1860	0.000	1	102.1860	0.000	1	103.0798	4.145	15	102.7876	4.143	24	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	3:3:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	N-3:N-3:S-2:	S(CC[6a]HH)(CNN)	C(C[6a]C[6a]2)(SC)(H)2	C(NHH)2(SC)	S(CC[6a]HH)(CNN)	C(C[6a]C[6a]2)(SC)(H)2	C(NHH)2(SC)	103.2157	2.240	12	103.2157	5.018	12	103.0798	4.145	15	102.7876	4.143	24	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:S-2:H-1:H-1:	C-4:S-2:O-1:	S(CCHH)(CCO)	C(CHH)(SC)(H)2	C(CH3)(SC)(O)	S(CCHH)(CCO)	C(CHH)(SC)(H)2	C(CH3)(SC)(O)	102.9250	0.000	1	102.9250	0.000	1	100.7175	9.746	2	100.5731	2.676	14	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:S-2:H-1:H-1:	C-4:S-2:O-1:	S(CCHH)(CCO)	C(COO)(SC)(H)2	C(CC[6]HH)(SC)(O)	S(CCHH)(CCO)	C(COO)(SC)(H)2	C(CC[6]HH)(SC)(O)	98.5101	0.000	1	98.5101	0.000	1	100.7175	9.746	2	100.5731	2.676	14	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:O-1:	S(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(SC)(H)2	C(CH3)(SC)(O)	S(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(SC)(H)2	C(CH3)(SC)(O)	100.6814	1.795	8	100.6814	3.223	8	100.6814	3.223	8	100.5731	2.676	14	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	C[6]-4:S-2:O-1:	S(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(SC)(H)2	C(C[6]C[5,6]C[6]H)(SC)(O)	S(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(SC)(H)2	C(C[6]C[5,6]C[6]H)(SC)(O)	99.7688	0.921	2	99.7688	0.848	2	99.7688	0.848	2	100.5731	2.676	14	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	N-3:S-2:H-1:H-1:	C-4:S-2:H-1:	S(CHHN)(CCH)	C(NCC)(SC)(H)2	C(CHHS)(SC)(H)	S(CHHN)(CCH)	C(NCC)(SC)(H)2	C(CHHS)(SC)(H)	100.5700	0.000	1	100.5700	0.000	1	100.8000	0.106	2	100.5731	2.676	14	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	N-3:S-2:H-1:H-1:	C-4:S-2:H-1:	S(CHHN)(CCH)	C(NCO)(SC)(H)2	C(CHHS)(SC)(H)	S(CHHN)(CCH)	C(NCO)(SC)(H)2	C(CHHS)(SC)(H)	101.0300	0.000	1	101.0300	0.000	1	100.8000	0.106	2	100.5731	2.676	14	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:1:1:	4:2:2:	C-4:C-3:	C[6a]-3:S-2:H-1:H-1:	C-4:N-2:S-2:	S(CC[6a]HH)(CCN)	C(C[6a]C[6a]2)(SC)(H)2	C(CC[6a]HH)(NS)(SC)	S(CC[6a]HH)(CCN)	C(C[6a]C[6a]2)(SC)(H)2	C(CC[6a]HH)(NS)(SC)	104.9240	0.000	1	104.9240	0.000	1	104.9240	0.000	1	104.9240	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:2:2:1:	3:2:1:	C-4:C-3:	C-3:S-2:S-2:H-1:	N-3:S-2:S-1:	S(CCHS)(CNS)	C(COO)(SC)2(H)	C(NCC)(SC)(S)	S(CCHS)(CNS)	C(COO)(SC)2(H)	C(NCC)(SC)(S)	103.1617	0.795	6	103.1617	0.632	6	103.1617	0.632	6	103.1617	0.632	6	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:3:2:1:	2:2:1:	C-4:C-3:	C[6a]-3:C-3:S-2:H-1:	O-2:S-2:S-1:	S(CC[6a]CH)(COS)	C(C[6a]C[6a]2)(CCN)(SC)(H)	C(OC)(SC)(S)	S(CC[6a]CH)(COS)	C(C[6a]C[6a]2)(CCN)(SC)(H)	C(OC)(SC)(S)	103.0560	0.000	1	103.0560	0.000	1	103.0560	0.000	1	103.0560	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[5a]-3:C[6a]-3:S-2:H-1:	N-3:S-2:O-1:	S(CC[5a]C[6a]H)(CNO)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(SC)(H)	C(NCC)(SC)(O)	S(CC[5a]C[6a]H)(CNO)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(SC)(H)	C(NCC)(SC)(O)	98.2187	0.000	1	98.2187	0.000	1	98.2187	0.000	1	100.3198	8.185	6	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-3:S-2:H-1:	N-3:S-2:O-1:	S(CC[6a]CH)(CNO)	C(C[6a]C[6a]2)(CCH)(SC)(H)	C(NCH)(SC)(O)	S(CC[6a]CH)(CNO)	C(C[6a]C[6a]2)(CCH)(SC)(H)	C(NCH)(SC)(O)	99.4585	0.000	1	99.4585	0.000	1	97.7546	5.807	2	100.3198	8.185	6	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-3:S-2:H-1:	N-3:S-2:O-1:	S(CC[6a]CH)(CNO)	C(C[6a]C[6a]2)(COO)(SC)(H)	C(NCH)(SC)(O)	S(CC[6a]CH)(CNO)	C(C[6a]C[6a]2)(COO)(SC)(H)	C(NCH)(SC)(O)	96.0507	0.000	1	96.0507	0.000	1	97.7546	5.807	2	100.3198	8.185	6	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	N[5a]-3:C-3:S-2:H-1:	N[6]-3:S-2:S-1:	S(CN[5a]CH)(CN[6]S)	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC)(H)	C(N[6]C[6]2)(SC)(S)	S(CN[5a]CH)(CN[6]S)	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC)(H)	C(N[6]C[6]2)(SC)(S)	102.7303	0.238	3	102.7303	0.057	3	102.7303	0.057	3	100.3198	8.185	6	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:4:2:1:	2:2:1:	C-4:C-3:	C-3:C-4:S-2:H-1:	O-2:S-2:S-1:	S(CCCH)(COS)	C(CN[5]O)(CH3)(SC)(H)	C(OC)(SC)(S)	S(CCCH)(COS)	C(CN[5]O)(CH3)(SC)(H)	C(OC)(SC)(S)	103.1570	0.000	1	103.1570	0.000	1	103.1570	0.000	1	102.9697	5.591	3	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:4:2:1:	2:2:1:	C-4:C-3:	C[6a]-3:C-4:S-2:H-1:	O-2:S-2:O-1:	S(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(OC)(SC)(O)	S(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(OC)(SC)(O)	100.5170	0.000	1	100.5170	0.000	1	100.5170	0.000	1	102.9697	5.591	3	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:4:2:1:	2:2:1:	C-4:C-3:	C[6a]-3:C-4:S-2:H-1:	S-2:S-2:S-1:	S(CC[6a]CH)(CSS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(SC)2(S)	S(CC[6a]CH)(CSS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(SC)2(S)	105.2350	0.000	1	105.2350	0.000	1	105.2350	0.000	1	102.9697	5.591	3	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:S-2:H-1:	N-3:S-2:S-1:	S(CC[6a]CH)(CNS)	C(C[6a]C[6a]2)(CHHS)(SC)(H)	C(NCC)(SC)(S)	S(CC[6a]CH)(CNS)	C(C[6a]C[6a]2)(CHHS)(SC)(H)	C(NCC)(SC)(S)	104.0770	0.000	1	104.0770	0.000	1	104.0770	0.000	1	104.0770	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:S-2:H-1:	C-4:S-2:O-1:	S(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHN)(SC)(H)	C(CCHO)(SC)(O)	S(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHN)(SC)(H)	C(CCHO)(SC)(O)	99.3698	0.000	1	99.3698	0.000	1	100.5809	2.934	2	102.8252	6.200	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:S-2:H-1:	C-4:S-2:O-1:	S(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHN)(SC)(H)	C(CH3)(SC)(O)	S(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHN)(SC)(H)	C(CH3)(SC)(O)	101.7920	0.000	1	101.7920	0.000	1	100.5809	2.934	2	102.8252	6.200	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:S-2:H-1:	C-4:S-2:S-1:	S(CC[6a]CH)(CCS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(CC[6a]HH)(SC)(S)	S(CC[6a]CH)(CCS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(CC[6a]HH)(SC)(S)	106.1540	0.000	1	106.1540	0.000	1	106.1540	0.000	1	102.8252	6.200	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:S-2:H-1:	P-4:S-2:S-1:	S(CC[6a]CH)(CPS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(PCCO)(SC)(S)	S(CC[6a]CH)(CPS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(PCCO)(SC)(S)	103.5460	0.000	1	103.5460	0.000	1	103.4050	0.040	2	102.8252	6.200	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:S-2:H-1:	P-4:S-2:S-1:	S(CC[6a]CH)(CPS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(PSeCC)(SC)(S)	S(CC[6a]CH)(CPS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	C(PSeCC)(SC)(S)	103.2640	0.000	1	103.2640	0.000	1	103.4050	0.040	2	102.8252	6.200	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	3:4:4:2:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:C-4:S-2:	C[6a]-3:S-2:S-1:	S(CC[6a]CC)(CC[6a]S)	C(C[6a]C[6a]2)(CH3)2(SC)	C(C[6a]C[6a]2)(SC)(S)	S(CC[6a]CC)(CC[6a]S)	C(C[6a]C[6a]2)(CH3)2(SC)	C(C[6a]C[6a]2)(SC)(S)	109.5410	0.000	1	109.5410	0.000	1	109.5410	0.000	1	109.5410	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	2:1:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	S-2:Cl-1:O-1:	S(CCHH)(CClO)	C(CH3)(SC)(H)2	C(SC)(Cl)(O)	S(CCHH)(CClO)	C(CH3)(SC)(H)2	C(SC)(Cl)(O)	99.6254	0.000	1	99.6254	0.000	1	99.6254	0.000	1	99.6254	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	S-2:S-2:S-1:	S(CCHH)(CSS)	C(CCHH)(SC)(H)2	C(SC)2(S)	S(CCHH)(CSS)	C(CCHH)(SC)(H)2	C(SC)2(S)	103.7915	0.705	4	103.7915	0.498	4	103.7915	0.498	4	103.7915	0.498	4	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-2:O-2:S-2:	S(CCHH)(CNO)	C(CH3)(SC)(H)2	C(NC)(OC)(SC)	S(CCHH)(CNO)	C(CH3)(SC)(H)2	C(NC)(OC)(SC)	102.0185	0.661	2	102.0185	0.437	2	102.0185	0.437	2	102.9427	2.051	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-2:S-2:S-2:	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(NN)(SC)(SS)	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(NN)(SC)(SS)	99.4491	0.000	1	99.4491	0.000	1	101.9824	9.206	3	102.9427	2.051	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-2:S-2:S-2:	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(NN)(SC)2	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(NN)(SC)2	103.2490	2.964	2	103.2490	8.786	2	101.9824	9.206	3	102.9427	2.051	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CCHH)(CNS)	C(CCHH)(SC)(H)2	C(SCu)(NN)(SC)	S(CCHH)(CNS)	C(CCHH)(SC)(H)2	C(SCu)(NN)(SC)	103.4200	0.000	1	103.4200	0.000	1	103.3062	1.160	13	102.9427	2.051	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CCHH)(CNS)	C(CCHH)(SC)(H)2	C(SPd)(NN)(SC)	S(CCHH)(CNS)	C(CCHH)(SC)(H)2	C(SPd)(NN)(SC)	101.8680	0.412	2	101.8680	0.169	2	103.3062	1.160	13	102.9427	2.051	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(SMn)(NN)(SC)	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(SMn)(NN)(SC)	103.0740	0.000	1	103.0740	0.000	1	103.3062	1.160	13	102.9427	2.051	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(SMo)(NN)(SC)	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(SMo)(NN)(SC)	104.3730	0.000	1	104.3730	0.000	1	103.3062	1.160	13	102.9427	2.051	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(SNi)(NN)(SC)	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(SNi)(NN)(SC)	102.3550	0.000	1	102.3550	0.000	1	103.3062	1.160	13	102.9427	2.051	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(SPd)(NN)(SC)	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(SPd)(NN)(SC)	103.7083	1.420	3	103.7083	2.016	3	103.3062	1.160	13	102.9427	2.051	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(SPt)(NN)(SC)	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(SPt)(NN)(SC)	104.1815	1.047	2	104.1815	1.097	2	103.3062	1.160	13	102.9427	2.051	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	S-2:N-2:S-2:	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(SSn)(NN)(SC)	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(SSn)(NN)(SC)	103.2670	0.593	2	103.2670	0.351	2	103.3062	1.160	13	102.9427	2.051	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	S-2:S-2:S-2:	S(CCHH)(CSS)	C(CH3)(SC)(H)2	C(SFe)2(SC)	S(CCHH)(CSS)	C(CH3)(SC)(H)2	C(SFe)2(SC)	102.9450	0.123	2	102.9450	0.015	2	102.9450	0.015	2	102.9427	2.051	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	2:3:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-2:C-3:S-2:	S(CCHH)(CCN)	C(CH3)(SC)(H)2	C(NC[6a])(CCC)(SC)	S(CCHH)(CCN)	C(CH3)(SC)(H)2	C(NC[6a])(CCC)(SC)	106.8670	0.000	1	106.8670	0.000	1	106.8670	0.000	1	106.8670	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:S-2:H-1:	S(CCHH)(CCH)	C(CCHH)(SC)(H)2	C(CHS)(SC)(H)	S(CCHH)(CCH)	C(CCHH)(SC)(H)2	C(CHS)(SC)(H)	99.8107	0.343	4	99.8107	0.118	4	100.8728	3.870	6	102.2776	3.209	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:S-2:H-1:	S(CCHH)(CCH)	C(CH3)(SC)(H)2	C(CC[6a]B[5])(SC)(H)	S(CCHH)(CCH)	C(CH3)(SC)(H)2	C(CC[6a]B[5])(SC)(H)	101.3450	0.000	1	101.3450	0.000	1	100.8728	3.870	6	102.2776	3.209	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:S-2:H-1:	S(CCHH)(CCH)	C(CHHO)(SC)(H)2	C(CC[5a]H)(SC)(H)	S(CCHH)(CCH)	C(CHHO)(SC)(H)2	C(CC[5a]H)(SC)(H)	104.6490	0.000	1	104.6490	0.000	1	100.8728	3.870	6	102.2776	3.209	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:S-2:S-1:	S(CCHH)(CCS)	C(CH3)(SC)(H)2	C(CCC)(SC)(S)	S(CCHH)(CCS)	C(CH3)(SC)(H)2	C(CCC)(SC)(S)	105.0340	0.000	1	105.0340	0.000	1	105.0340	0.000	1	102.2776	3.209	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:S-2:H-1:	S(CCHH)(CHN)	C(CHHS)(SC)(H)2	C(NCO)(SC)(H)	S(CCHH)(CHN)	C(CHHS)(SC)(H)2	C(NCO)(SC)(H)	100.0720	0.000	1	100.0720	0.000	1	100.0720	0.000	1	102.2776	3.209	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CCHH)(CNS)	C(CCHH)(SC)(H)2	C(NCC)(SC)(S)	S(CCHH)(CNS)	C(CCHH)(SC)(H)2	C(NCC)(SC)(S)	103.3720	0.000	1	103.3720	0.000	1	102.7980	0.970	11	102.2776	3.209	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CCHH)(CNS)	C(CCHH)(SC)(H)2	C(NCN)(SC)(S)	S(CCHH)(CNS)	C(CCHH)(SC)(H)2	C(NCN)(SC)(S)	101.8990	0.000	1	101.8990	0.000	1	102.7980	0.970	11	102.2776	3.209	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CCHH)(CNS)	C(CCHH)(SC)(H)2	C(NHN)(SC)(S)	S(CCHH)(CNS)	C(CCHH)(SC)(H)2	C(NHN)(SC)(S)	103.4137	0.535	4	103.4137	0.286	4	102.7980	0.970	11	102.2776	3.209	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(NCH)(SC)(S)	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(NCH)(SC)(S)	102.1100	1.287	3	102.1100	1.657	3	102.7980	0.970	11	102.2776	3.209	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(NHN)(SC)(S)	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(NHN)(SC)(S)	101.9090	0.000	1	101.9090	0.000	1	102.7980	0.970	11	102.2776	3.209	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:S-2:S-1:	S(CCHH)(CNS)	C(CHHS)(SC)(H)2	C(NCC)(SC)(S)	S(CCHH)(CNS)	C(CHHS)(SC)(H)2	C(NCC)(SC)(S)	103.6130	0.000	1	103.6130	0.000	1	102.7980	0.970	11	102.2776	3.209	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:S-2:H-1:H-1:	N[6]-3:S-2:S-1:	S(CC[5]HH)(CN[6]S)	C(C[5]C[5]2Fe)(SC)(H)2	C(N[6]C[6]2)(SC)(S)	S(CC[5]HH)(CN[6]S)	C(C[5]C[5]2Fe)(SC)(H)2	C(N[6]C[6]2)(SC)(S)	104.4320	0.000	1	104.4320	0.000	1	104.4320	0.000	1	102.2776	3.209	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:S-2:S-2:	S(CCHH)(CCS)	C(CCFF)(SC)(H)2	C(CSS)(SNi)(SC)	S(CCHH)(CCS)	C(CCFF)(SC)(H)2	C(CSS)(SNi)(SC)	101.8900	1.088	4	101.8900	1.183	4	104.1066	3.913	32	103.9594	4.036	34	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:S-2:S-2:	S(CCHH)(CCS)	C(CCHH)(SC)(H)2	C(CCH)(SPt)(SC)	S(CCHH)(CCS)	C(CCHH)(SC)(H)2	C(CCH)(SPt)(SC)	107.3330	0.413	2	107.3330	0.171	2	104.1066	3.913	32	103.9594	4.036	34	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:S-2:S-2:	S(CCHH)(CCS)	C(CCHH)(SC)(H)2	C(CSS)(SAu)(SC)	S(CCHH)(CCS)	C(CCHH)(SC)(H)2	C(CSS)(SAu)(SC)	103.5233	0.811	4	103.5233	0.658	4	104.1066	3.913	32	103.9594	4.036	34	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:S-2:S-2:	S(CCHH)(CCS)	C(CCHH)(SC)(H)2	C(CSS)(SNi)(SC)	S(CCHH)(CCS)	C(CCHH)(SC)(H)2	C(CSS)(SNi)(SC)	103.9451	1.411	8	103.9451	1.991	8	104.1066	3.913	32	103.9594	4.036	34	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:S-2:S-2:	S(CCHH)(CCS)	C(CH3)(SC)(H)2	C(CCC)(SC)2	S(CCHH)(CCS)	C(CH3)(SC)(H)2	C(CCC)(SC)2	103.9080	0.648	2	103.9080	0.420	2	104.1066	3.913	32	103.9594	4.036	34	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:S-2:S-2:	S(CCHH)(CCS)	C(CH3)(SC)(H)2	C(CCH)(SPt)(SC)	S(CCHH)(CCS)	C(CH3)(SC)(H)2	C(CCH)(SPt)(SC)	106.0925	0.745	6	106.0925	0.554	6	104.1066	3.913	32	103.9594	4.036	34	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:S-2:S-2:	S(CCHH)(CCS)	C(CHHO)(SC)(H)2	C(CCN)(SC)2	S(CCHH)(CCS)	C(CHHO)(SC)(H)2	C(CCN)(SC)2	104.9865	0.507	2	104.9865	0.257	2	104.1066	3.913	32	103.9594	4.036	34	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:S-2:S-2:	S(CCHH)(CCS)	C(CHHO)(SC)(H)2	C(CSS)(SNi)(SC)	S(CCHH)(CCS)	C(CHHO)(SC)(H)2	C(CSS)(SNi)(SC)	102.2965	2.435	4	102.2965	5.929	4	104.1066	3.913	32	103.9594	4.036	34	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	S-3:N-2:S-2:	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(SNiC)(NN)(SC)	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(SNiC)(NN)(SC)	101.4020	0.000	1	101.4020	0.000	1	101.6040	0.082	2	103.9594	4.036	34	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	S-3:N-2:S-2:	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(SPdC)(NN)(SC)	S(CCHH)(CNS)	C(CH3)(SC)(H)2	C(SPdC)(NN)(SC)	101.8060	0.000	1	101.8060	0.000	1	101.6040	0.082	2	103.9594	4.036	34	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:C-3:S-2:	S(CCHH)(CCC)	C(CC3)(SC)(H)2	C(CCH)(COO)(SC)	S(CCHH)(CCC)	C(CC3)(SC)(H)2	C(CCH)(COO)(SC)	102.7630	0.000	1	102.7630	0.000	1	106.1071	8.130	7	104.1855	5.862	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:C-3:S-2:	S(CCHH)(CCC)	C(CCHH)(SC)(H)2	C(CC[6a]2)(CCN)(SC)	S(CCHH)(CCC)	C(CCHH)(SC)(H)2	C(CC[6a]2)(CCN)(SC)	105.0240	0.000	1	105.0240	0.000	1	106.1071	8.130	7	104.1855	5.862	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:C-3:S-2:	S(CCHH)(CCC)	C(CH3)(SC)(H)2	C(CCC)2(SC)	S(CCHH)(CCC)	C(CH3)(SC)(H)2	C(CCC)2(SC)	107.8477	3.548	3	107.8477	12.586	3	106.1071	8.130	7	104.1855	5.862	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:C-3:S-2:	S(CCHH)(CCC)	C(CHHO)(SC)(H)2	C(CCH)(CCO)(SC)	S(CCHH)(CCC)	C(CHHO)(SC)(H)2	C(CCH)(CCO)(SC)	105.7100	1.359	2	105.7100	1.847	2	106.1071	8.130	7	104.1855	5.862	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:N-3:S-2:	S(CCHH)(CCN)	C(CHHS)(SC)(H)2	C(CCC)(NHH)(SC)	S(CCHH)(CCN)	C(CHHS)(SC)(H)2	C(CCC)(NHH)(SC)	102.9130	0.000	1	102.9130	0.000	1	102.9130	0.000	1	104.1855	5.862	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:C-3:S-2:	S(CCHH)(CCN)	C(CCHH)(SC)(H)2	C(NNiO)(CNS)(SC)	S(CCHH)(CCN)	C(CCHH)(SC)(H)2	C(NNiO)(CNS)(SC)	101.6710	1.438	2	101.6710	2.069	2	101.6710	2.069	2	104.1855	5.862	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:N-3:S-2:	S(CCHH)(CNN)	C(CCHH)(SC)(H)2	C(NCH)2(SC)	S(CCHH)(CNN)	C(CCHH)(SC)(H)2	C(NCH)2(SC)	102.4180	0.933	2	102.4180	0.871	2	103.4363	1.760	7	104.1855	5.862	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:N-3:S-2:	S(CCHH)(CNN)	C(CCHH)(SC)(H)2	C(NFeH)(NHN)(SC)	S(CCHH)(CNN)	C(CCHH)(SC)(H)2	C(NFeH)(NHN)(SC)	103.3110	0.000	1	103.3110	0.000	1	103.4363	1.760	7	104.1855	5.862	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:N-3:S-2:	S(CCHH)(CNN)	C(CCHH)(SC)(H)2	C(NHH)2(SC)	S(CCHH)(CNN)	C(CCHH)(SC)(H)2	C(NHH)2(SC)	104.5335	0.391	2	104.5335	0.153	2	103.4363	1.760	7	104.1855	5.862	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:N-3:S-2:	S(CCHH)(CNN)	C(CH3)(SC)(H)2	C(NCH)2(SC)	S(CCHH)(CNN)	C(CH3)(SC)(H)2	C(NCH)2(SC)	101.8330	0.000	1	101.8330	0.000	1	103.4363	1.760	7	104.1855	5.862	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:N-3:S-2:	S(CCHH)(CNN)	C(CHHN)(SC)(H)2	C(NHH)2(SC)	S(CCHH)(CNN)	C(CHHN)(SC)(H)2	C(NHH)2(SC)	105.0070	0.000	1	105.0070	0.000	1	103.4363	1.760	7	104.1855	5.862	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	S-3:C-3:S-2:	S(CCHH)(CCS)	C(CCHH)(SC)(H)2	C(SReC)(CHN)(SC)	S(CCHH)(CCS)	C(CCHH)(SC)(H)2	C(SReC)(CHN)(SC)	102.0620	0.000	1	102.0620	0.000	1	102.0620	0.000	1	104.1855	5.862	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C[5]-4:S-2:H-1:H-1:	C-3:C-3:S-2:	S(CC[5]HH)(CCC)	C(C[5]N[5]S[5]H)(SC)(H)2	C(CC[5]C)(COO)(SC)	S(CC[5]HH)(CCC)	C(C[5]N[5]S[5]H)(SC)(H)2	C(CC[5]C)(COO)(SC)	103.4600	0.000	1	103.4600	0.000	1	103.4600	0.000	1	104.1855	5.862	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C[6]-4:S-2:H-1:H-1:	N-3:N-3:S-2:	S(CC[6]HH)(CNN)	C(C[6]C[6]2C)(SC)(H)2	C(NHH)2(SC)	S(CC[6]HH)(CNN)	C(C[6]C[6]2C)(SC)(H)2	C(NHH)2(SC)	105.1290	0.000	1	105.1290	0.000	1	105.1290	0.000	1	104.1855	5.862	20	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:4:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:C-4:S-2:	S(CCHH)(CCC)	C(CCHH)(SC)(H)2	C(CC[5a]H)(CH3)(SC)	S(CCHH)(CCC)	C(CCHH)(SC)(H)2	C(CC[5a]H)(CH3)(SC)	105.0920	0.000	1	105.0920	0.000	1	104.4405	0.849	2	104.7760	1.006	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:4:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-3:C-4:S-2:	S(CCHH)(CCC)	C(CH3)(SC)(H)2	C(CC[5a]H)(CH3)(SC)	S(CCHH)(CCC)	C(CH3)(SC)(H)2	C(CC[5a]H)(CH3)(SC)	103.7890	0.000	1	103.7890	0.000	1	104.4405	0.849	2	104.7760	1.006	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:4:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:C-4:S-2:	S(CCHH)(CCN)	C(CH3)(SC)(H)2	C(NB[3x3,3x5,12x6]H)(CCHH)(SC)	S(CCHH)(CCN)	C(CH3)(SC)(H)2	C(NB[3x3,3x5,12x6]H)(CCHH)(SC)	106.0020	0.000	1	106.0020	0.000	1	104.9997	1.401	3	104.7760	1.006	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	3:4:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	N-3:C-4:S-2:	S(CCHH)(CCN)	C(CH3)(SC)(H)2	C(NPtH)(CH3)(SC)	S(CCHH)(CCN)	C(CH3)(SC)(H)2	C(NPtH)(CH3)(SC)	104.4985	1.138	2	104.4985	1.294	2	104.9997	1.401	3	104.7760	1.006	5	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-4:S-2:H-1:	S(CCHH)(CCH)	C(CHHS)(SC)(H)2	C(CHHN)(SC)(H)	S(CCHH)(CCH)	C(CHHS)(SC)(H)2	C(CHHN)(SC)(H)	104.2460	0.000	1	104.2460	0.000	1	104.2460	0.000	1	101.3440	1.365	12	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-4:S-2:O-1:	S(CCHH)(CCO)	C(CCHH)(SC)(H)2	C(CCHH)(SC)(O)	S(CCHH)(CCO)	C(CCHH)(SC)(H)2	C(CCHH)(SC)(O)	101.3793	1.101	3	101.3793	1.211	3	101.2216	0.699	8	101.3440	1.365	12	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-4:S-2:O-1:	S(CCHH)(CCO)	C(CCHH)(SC)(H)2	C(CH3)(SC)(O)	S(CCHH)(CCO)	C(CCHH)(SC)(H)2	C(CH3)(SC)(O)	102.2070	0.000	1	102.2070	0.000	1	101.2216	0.699	8	101.3440	1.365	12	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-4:S-2:O-1:	S(CCHH)(CCO)	C(CHHN)(SC)(H)2	C(CH3)(SC)(O)	S(CCHH)(CCO)	C(CHHN)(SC)(H)2	C(CH3)(SC)(O)	100.8970	0.636	2	100.8970	0.405	2	101.2216	0.699	8	101.3440	1.365	12	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-4:S-2:O-1:	S(CCHH)(CCO)	C(CHHS)(SC)(H)2	C(CCHH)(SC)(O)	S(CCHH)(CCO)	C(CHHS)(SC)(H)2	C(CCHH)(SC)(O)	100.8170	0.693	2	100.8170	0.480	2	101.2216	0.699	8	101.3440	1.365	12	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	P[6]-4:S-2:H-1:H-1:	C-4:S-2:O-1:	S(CP[6]HH)(CCO)	C(P[6]C[6a]N[6]2)(SC)(H)2	C(CH3)(SC)(O)	S(CP[6]HH)(CCO)	C(P[6]C[6a]N[6]2)(SC)(H)2	C(CH3)(SC)(O)	100.7030	0.421	3	100.7030	0.177	3	100.7030	0.177	3	101.3440	1.365	12	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-4:C-3:S-2:	S(CCHH)(CCC)	C(CCHH)(SC)(H)2	C(CC[6]HS)(CCC)(SC)	S(CCHH)(CCC)	C(CCHH)(SC)(H)2	C(CC[6]HS)(CCC)(SC)	102.8960	0.000	1	102.8960	0.000	1	102.8960	0.000	1	104.2221	0.508	9	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-4:N-3:S-2:	S(CCHH)(CCN)	C(CH3)(SC)(H)2	C(CCHH)(NPtH)(SC)	S(CCHH)(CCN)	C(CH3)(SC)(H)2	C(CCHH)(NPtH)(SC)	104.4350	0.794	4	104.4350	0.631	4	104.3879	0.298	8	104.2221	0.508	9	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:S-2:H-1:H-1:	C-4:N-3:S-2:	S(CCHH)(CCN)	C(CH3)(SC)(H)2	C(CC[6a]HH)(NPtH)(SC)	S(CCHH)(CCN)	C(CH3)(SC)(H)2	C(CC[6a]HH)(NPtH)(SC)	104.3407	0.239	4	104.3407	0.057	4	104.3879	0.298	8	104.2221	0.508	9	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:2:2:1:	2:2:1:	C-4:C-3:	P-4:S-2:S-2:H-1:	S-2:S-2:S-1:	S(CHPS)(CSS)	C(PC3)(SRu)(SC)(H)	C(SRu)(SC)(S)	S(CHPS)(CSS)	C(PC3)(SRu)(SC)(H)	C(SRu)(SC)(S)	109.1950	0.000	1	109.1950	0.000	1	109.1950	0.000	1	109.1950	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:3:2:1:	2:2:1:	C-4:C-3:	C-4:C-3:S-2:H-1:	S-2:S-2:S-1:	S(CCCH)(CSS)	C(CH3)(COO)(SC)(H)	C(SC)2(S)	S(CCCH)(CSS)	C(CH3)(COO)(SC)(H)	C(SC)2(S)	103.5600	0.000	1	103.5600	0.000	1	103.5600	0.000	1	103.5600	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C-4:C-3:S-2:H-1:	N-3:S-2:S-1:	S(CCCH)(CNS)	C(CCHH)(CNO)(SC)(H)	C(NCC)(SC)(S)	S(CCCH)(CNS)	C(CCHH)(CNO)(SC)(H)	C(NCC)(SC)(S)	102.1415	1.066	2	102.1415	1.136	2	102.4973	0.948	3	102.4973	0.948	3	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C-4:C-3:S-2:H-1:	N-3:S-2:S-1:	S(CCCH)(CNS)	C(CN[5a]HH)(CCO)(SC)(H)	C(NCC)(SC)(S)	S(CCCH)(CNS)	C(CN[5a]HH)(CCO)(SC)(H)	C(NCC)(SC)(S)	103.2090	0.000	1	103.2090	0.000	1	102.4973	0.948	3	102.4973	0.948	3	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:S-2:H-1:	C-4:S-2:O-1:	S(CCCH)(CCO)	C(CH3)(CCH)(SC)(H)	C(CH3)(SC)(O)	S(CCCH)(CCO)	C(CH3)(CCH)(SC)(H)	C(CH3)(SC)(O)	100.4460	0.000	1	100.4460	0.000	1	100.4460	0.000	1	100.4460	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:3:3:2:	4:2:1:	C-4:C-3:	C-4:C-3:C-3:S-2:	C-4:S-2:O-1:	S(CC3)(CCO)	C(CC[6a]HH)(COO)2(SC)	C(CH3)(SC)(O)	S(CC3)(CCO)	C(CC[6a]HH)(COO)2(SC)	C(CH3)(SC)(O)	100.8630	0.000	1	100.8630	0.000	1	100.8630	0.000	1	100.8630	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:S-2:H-1:	C-3:S-2:H-1:	S(CCCH)(CCH)	C(CH3)2(SC)(H)	C(CCC)(SC)(H)	S(CCCH)(CCH)	C(CH3)2(SC)(H)	C(CCC)(SC)(H)	100.2780	0.000	1	100.2780	0.000	1	100.2780	0.000	1	101.8820	4.954	4	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[4]-4:C-4:S-2:H-1:	N-3:S-2:S-1:	S(CC[4]CH)(CNS)	C(C[4]C[4]2H)(CCHH)(SC)(H)	C(NCC)(SC)(S)	S(CC[4]CH)(CNS)	C(C[4]C[4]2H)(CCHH)(SC)(H)	C(NCC)(SC)(S)	103.2530	0.000	1	103.2530	0.000	1	103.2530	0.000	1	101.8820	4.954	4	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-4:S-2:H-1:	N[5]-3:S-2:O-1:	S(CC[5]CH)(CN[5]O)	C(C[5]C[5]N[5]H)(CCHH)(SC)(H)	C(N[5]C[5]2)(SC)(O)	S(CC[5]CH)(CN[5]O)	C(C[5]C[5]N[5]H)(CCHH)(SC)(H)	C(N[5]C[5]2)(SC)(O)	99.7199	0.000	1	99.7199	0.000	1	99.7199	0.000	1	101.8820	4.954	4	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[6]-4:C-4:S-2:H-1:	N-3:S-2:S-1:	S(CC[6]CH)(CNS)	C(C[6]C[6]2H)(CCHH)(SC)(H)	C(NCC)(SC)(S)	S(CC[6]CH)(CNS)	C(C[6]C[6]2H)(CCHH)(SC)(H)	C(NCC)(SC)(S)	104.2770	0.000	1	104.2770	0.000	1	104.2770	0.000	1	101.8820	4.954	4	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:4:2:1:	3:2:2:	C-4:C-3:	C-4:C-4:S-2:H-1:	C-3:S-2:S-2:	S(CCCH)(CCS)	C(CCHH)(CH3)(SC)(H)	C(CSS)(SAu)(SC)	S(CCCH)(CCS)	C(CCHH)(CH3)(SC)(H)	C(CSS)(SAu)(SC)	103.1345	1.206	8	103.1345	1.455	8	103.1345	1.455	8	103.1345	1.455	8	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:4:2:1:	3:3:2:	C-4:C-3:	C-4:C-4:S-2:H-1:	S-3:C-3:S-2:	S(CCCH)(CCS)	C(CH3)2(SC)(H)	C(SReC)(CHN)(SC)	S(CCCH)(CCS)	C(CH3)2(SC)(H)	C(SReC)(CHN)(SC)	102.5820	0.000	1	102.5820	0.000	1	102.5820	0.000	1	102.5820	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:S-2:H-1:	C-4:S-2:O-1:	S(CCCH)(CCO)	C(CH3)2(SC)(H)	C(CC[6]Cl2)(SC)(O)	S(CCCH)(CCO)	C(CH3)2(SC)(H)	C(CC[6]Cl2)(SC)(O)	100.3190	0.000	1	100.3190	0.000	1	100.3190	0.000	1	100.3190	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:4:3:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-3:S-2:	S-2:S-2:S-1:	S(CC3)(CSS)	C(CH3)2(COO)(SC)	C(SC)2(S)	S(CC3)(CSS)	C(CH3)2(COO)(SC)	C(SC)2(S)	106.2253	0.700	3	106.2253	0.489	3	106.2253	0.489	3	106.2253	0.489	3	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:4:4:2:	3:3:2:	C-4:C-3:	C-4:C-4:C-4:S-2:	N-3:C-3:S-2:	S(CC3)(CCN)	C(CH3)3(SC)	C(NReC)(CHS)(SC)	S(CC3)(CCN)	C(CH3)3(SC)	C(NReC)(CHS)(SC)	103.5270	0.000	1	103.5270	0.000	1	103.5270	0.000	1	103.5270	0.000	1	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:S-2:	C-4:S-2:O-1:	S(CC3)(CCO)	C(CH3)3(SC)	C(CCHH)(SC)(O)	S(CC3)(CCO)	C(CH3)3(SC)	C(CCHH)(SC)(O)	107.6740	0.000	1	107.6740	0.000	1	106.1437	1.077	9	106.1437	1.077	9	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:S-2:	C-4:S-2:O-1:	S(CC3)(CCO)	C(CH3)3(SC)	C(CC[5]CH)(SC)(O)	S(CC3)(CCO)	C(CH3)3(SC)	C(CC[5]CH)(SC)(O)	106.3880	0.529	6	106.3880	0.280	6	106.1437	1.077	9	106.1437	1.077	9	102.9933	3.685	840	102.9933	3.685	840
909	490	930	0:SP2_SP2_SP3	S	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:S-2:	C-4:S-2:O-1:	S(CC3)(CCO)	C(CH3)3(SC)	C(CF3)(SC)(O)	S(CC3)(CCO)	C(CH3)3(SC)	C(CF3)(SC)(O)	104.6455	0.166	2	104.6455	0.028	2	106.1437	1.077	9	106.1437	1.077	9	102.9933	3.685	840	102.9933	3.685	840
909	490	941	0:SP2_SP2_SP3	S	C	N	2:4:	4:2:1:1:	3:2:	N-2:C-4:	C-4:S-2:H-1:H-1:	N[6]-3:S-2:	S(NN[6])(CCHH)	C(CCHH)(SN)(H)2	N(N[6]C[6]N[6])(SC)	S(NN[6])(CCHH)	C(CCHH)(SN)(H)2	N(N[6]C[6]N[6])(SC)	95.6167	0.000	1	95.6167	0.000	1	95.6167	0.000	1	95.6167	0.000	1	95.6167	0.000	1	95.6167	0.000	1
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:S-2:H-1:H-1:	S-2:	S(CCHH)(H)	C(COO)(SH)(H)2	H(SC)	S(CCHH)(H)	C(COO)(SH)(H)2	H(SC)	98.9815	0.000	1	98.9815	0.000	1	98.9815	0.000	1	97.4396	2.406	5	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[6a]-3:S-2:H-1:H-1:	S-2:	S(CC[6a]HH)(H)	C(C[6a]C[6,6,6a]C[6a])(SH)(H)2	H(SC)	S(CC[6a]HH)(H)	C(C[6a]C[6,6,6a]C[6a])(SH)(H)2	H(SC)	96.4832	1.170	3	96.4832	1.370	3	97.0541	2.217	4	97.4396	2.406	5	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C[6a]-3:S-2:H-1:H-1:	S-2:	S(CC[6a]HH)(H)	C(C[6a]C[6a]2)(SH)(H)2	H(SC)	S(CC[6a]HH)(H)	C(C[6a]C[6a]2)(SH)(H)2	H(SC)	98.7670	0.000	1	98.7670	0.000	1	97.0541	2.217	4	97.4396	2.406	5	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	3:3:3:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	S-2:	S(CC[6a]3)(H)	C(C[6a]C[6a]2)3(SH)	H(SC)	S(CC[6a]3)(H)	C(C[6a]C[6a]2)3(SH)	H(SC)	96.7617	0.000	1	96.7617	0.000	1	96.7617	0.000	1	96.7617	0.000	1	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	3:3:4:2:	2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:S-2:	S-2:	S(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]HH)(SH)	H(SC)	S(CC[6a]2C)(H)	C(C[6a]C[6a]2)2(CC[6a]HH)(SH)	H(SC)	99.5906	0.000	1	99.5906	0.000	1	99.5906	0.000	1	99.5906	0.000	1	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	3:4:2:1:	2:	C-4:H-1:	C[6a]-3:Si-4:S-2:H-1:	S-2:	S(CC[6a]SiH)(H)	C(C[6a]C[6a]2)(SiC[6a]2C)(SH)(H)	H(SC)	S(CC[6a]SiH)(H)	C(C[6a]C[6a]2)(SiC[6a]2C)(SH)(H)	H(SC)	97.9051	1.527	2	97.9051	2.331	2	97.9051	2.331	2	97.9051	2.331	2	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	3:4:3:2:	2:	C-4:H-1:	C[6a]-3:C-4:C-3:S-2:	S-2:	S(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	H(SC)	S(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	H(SC)	109.5080	0.000	1	109.5080	0.000	1	109.5080	0.000	1	109.5080	0.000	1	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:S-2:H-1:H-1:	S-2:	S(CCHH)(H)	C(CCCH)(SH)(H)2	H(SC)	S(CCHH)(H)	C(CCCH)(SH)(H)2	H(SC)	96.3041	0.000	1	96.3041	0.000	1	99.1846	32.443	75	99.3675	34.404	78	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:S-2:H-1:H-1:	S-2:	S(CCHH)(H)	C(CCHH)(SH)(H)2	H(SC)	S(CCHH)(H)	C(CCHH)(SH)(H)2	H(SC)	101.5308	4.959	22	101.5308	24.592	22	99.1846	32.443	75	99.3675	34.404	78	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:S-2:H-1:H-1:	S-2:	S(CCHH)(H)	C(CCHN)(SH)(H)2	H(SC)	S(CCHH)(H)	C(CCHN)(SH)(H)2	H(SC)	97.5425	5.341	39	97.5425	28.528	39	99.1846	32.443	75	99.3675	34.404	78	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:S-2:H-1:H-1:	S-2:	S(CCHH)(H)	C(CC[5]HO)(SH)(H)2	H(SC)	S(CCHH)(H)	C(CC[5]HO)(SH)(H)2	H(SC)	99.3443	0.000	1	99.3443	0.000	1	99.1846	32.443	75	99.3675	34.404	78	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:S-2:H-1:H-1:	S-2:	S(CCHH)(H)	C(CC[5x3,5x5,20x6]HH)(SH)(H)2	H(SC)	S(CCHH)(H)	C(CC[5x3,5x5,20x6]HH)(SH)(H)2	H(SC)	102.2040	0.000	1	102.2040	0.000	1	99.1846	32.443	75	99.3675	34.404	78	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:S-2:H-1:H-1:	S-2:	S(CCHH)(H)	C(CHHN)(SH)(H)2	H(SC)	S(CCHH)(H)	C(CHHN)(SH)(H)2	H(SC)	100.6245	6.165	7	100.6245	38.011	7	99.1846	32.443	75	99.3675	34.404	78	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:S-2:H-1:H-1:	S-2:	S(CCHH)(H)	C(CHHS)(SH)(H)2	H(SC)	S(CCHH)(H)	C(CHHS)(SH)(H)2	H(SC)	94.6168	6.474	2	94.6168	41.918	2	99.1846	32.443	75	99.3675	34.404	78	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:S-2:H-1:H-1:	S-2:	S(CCHH)(H)	C(CN[6]HH)(SH)(H)2	H(SC)	S(CCHH)(H)	C(CN[6]HH)(SH)(H)2	H(SC)	113.9360	0.000	1	113.9360	0.000	1	99.1846	32.443	75	99.3675	34.404	78	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:S-2:H-1:H-1:	S-2:	S(CCHH)(H)	C(CZrOO)(SH)(H)2	H(SC)	S(CCHH)(H)	C(CZrOO)(SH)(H)2	H(SC)	95.6146	0.000	1	95.6146	0.000	1	99.1846	32.443	75	99.3675	34.404	78	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[3x6]-4:S-2:H-1:H-1:	S-2:	S(CC[3x6]HH)(H)	C(C[3x6]C[6,6]3)(SH)(H)2	H(SC)	S(CC[3x6]HH)(H)	C(C[3x6]C[6,6]3)(SH)(H)2	H(SC)	109.4650	0.027	2	109.4650	0.001	2	109.4650	0.001	2	99.3675	34.404	78	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:S-2:H-1:H-1:	S-2:	S(CC[5]HH)(H)	C(C[5]C[5]O[5]H)(SH)(H)2	H(SC)	S(CC[5]HH)(H)	C(C[5]C[5]O[5]H)(SH)(H)2	H(SC)	92.8918	0.000	1	92.8918	0.000	1	92.8918	0.000	1	99.3675	34.404	78	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:S-2:H-1:	S-2:	S(CCCH)(H)	C(CCHH)(COO)(SH)(H)	H(SC)	S(CCCH)(H)	C(CCHH)(COO)(SH)(H)	H(SC)	93.0992	0.000	1	93.0992	0.000	1	93.5883	0.478	2	93.5883	0.478	2	99.1857	32.111	90	99.1857	32.111	90
909	490	951	0:SP3_SP-NON_SP3	S	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:C-3:S-2:H-1:	S-2:	S(CCCH)(H)	C(CH3)(CCN)(SH)(H)	H(SC)	S(CCCH)(H)	C(CH3)(CCN)(SH)(H)	H(SC)	94.0774	0.000	1	94.0774	0.000	1	93.5883	0.478	2	93.5883	0.478	2	99.1857	32.111	90	99.1857	32.111	90
909	490	952	0:SP3_SP3_SP3	S	C	S	4:4:	2:1:1:1:	3:2:1:1:	S-4:C-4:	S-2:F-1:F-1:F-1:	C[6a]-3:S-2:O-1:O-1:	S(SC[6a]OO)(CF3)	C(SS)(F)3	S(C[6a]C[6a,6a]C[6a])(SC)(O)2	S(SC[6a]OO)(CF3)	C(SS)(F)3	S(C[6a]C[6a,6a]C[6a])(SC)(O)2	99.9573	0.000	1	99.9573	0.000	1	99.9573	0.000	1	99.9573	0.000	1	100.6317	1.970	6	100.6317	1.970	6
909	490	952	0:SP3_SP3_SP3	S	C	S	4:4:	3:2:1:1:	3:2:1:1:	C-4:S-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:S-2:O-1:O-1:	S(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(SS)(H)2	S(C[6a]C[6a]2)(SC)(O)2	S(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(SS)(H)2	S(C[6a]C[6a]2)(SC)(O)2	101.5470	0.000	1	101.5470	0.000	1	101.5470	0.000	1	101.5470	0.000	1	100.6317	1.970	6	100.6317	1.970	6
909	490	952	0:SP3_SP3_SP3	S	C	S	4:4:	4:2:1:1:	2:1:1:1:	C-4:S-4:	C-4:S-2:H-1:H-1:	S-2:O-1:O-1:O-1:	S(CCHH)(SO3)	C(CCHH)(SS)(H)2	S(SC)(O)3	S(CCHH)(SO3)	C(CCHH)(SS)(H)2	S(SC)(O)3	99.8009	0.038	2	99.8009	0.001	2	99.8009	0.001	2	99.8009	0.001	2	100.6317	1.970	6	100.6317	1.970	6
909	490	952	0:SP3_SP3_SP3	S	C	S	4:4:	4:2:1:1:	3:2:1:1:	S-4:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:S-2:O-1:O-1:	S(SC[6a]OO)(CCHH)	C(CCHO)(SS)(H)2	S(C[6a]C[6a]2)(SC)(O)2	S(SC[6a]OO)(CCHH)	C(CCHO)(SS)(H)2	S(C[6a]C[6a]2)(SC)(O)2	99.5864	0.000	1	99.5864	0.000	1	99.5864	0.000	1	99.5864	0.000	1	100.6317	1.970	6	100.6317	1.970	6
909	490	952	0:SP3_SP3_SP3	S	C	S	4:4:	4:2:1:1:	4:2:1:1:	C-4:S-4:	C-4:S-2:H-1:H-1:	C-4:S-2:O-1:O-1:	S(CCHH)(SCOO)	C(CHHN)(SS)(H)2	S(CCHH)(SC)(O)2	S(CCHH)(SCOO)	C(CHHN)(SS)(H)2	S(CCHH)(SC)(O)2	103.0980	0.000	1	103.0980	0.000	1	103.0980	0.000	1	103.0980	0.000	1	100.6317	1.970	6	100.6317	1.970	6
909	490	955	0:SP3_SP3_SP3	S	C	P[5]	4:4:	2:1:1:1:	2:2:2:1:	P[5]-4:C-4:	S-2:H-1:H-1:H-1:	S[5]-2:S[5]-2:S-2:S-1:	S(P[5]S[5]2S)(CH3)	C(SP[5])(H)3	P[5](S[5]C[5])2(SC)(S)	S(P[5]S[5]2S)(CH3)	C(SP[5])(H)3	P[5](S[5]C[5])2(SC)(S){2|C<3>}	102.3185	0.476	2	102.3185	0.226	2	102.3185	0.226	2	102.3185	0.226	2	102.1335	4.897	4	102.1335	4.897	4
909	490	955	0:SP3_SP3_SP3	S	C	P[5]	4:4:	2:1:1:1:	3:3:3:2:	P[5]-4:C-4:	S-2:H-1:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:S-2:	S(P[5]C[5,6a]2C[6a])(CH3)	C(SP[5])(H)3	P[5](C[5,6a]C[5,6a,6a]C[6a,6a])2(C[6a]C[6a]2)(SC)	S(P[5]C[5,6a]2C[6a])(CH3)	C(SP[5])(H)3	P[5](C[5,6a]C[5,6a,6a]C[6a,6a])2(C[6a]C[6a]2)(SC){2|H<1>,8|C<3>}	99.2720	0.000	1	99.2720	0.000	1	99.2720	0.000	1	99.2720	0.000	1	102.1335	4.897	4	102.1335	4.897	4
909	490	955	0:SP3_SP3_SP3	S	C	P[5]	4:4:	3:2:1:1:	2:2:2:1:	P[5]-4:C-4:	C[6a]-3:S-2:H-1:H-1:	S[5]-2:S[5]-2:S-2:S-1:	S(P[5]S[5]2S)(CC[6a]HH)	C(C[6a]C[6a]2)(SP[5])(H)2	P[5](S[5]C[5])2(SC)(S)	S(P[5]S[5]2S)(CC[6a]HH)	C(C[6a]C[6a]2)(SP[5])(H)2	P[5](S[5]C[5])2(SC)(S){2|C<3>}	104.6250	0.000	1	104.6250	0.000	1	104.6250	0.000	1	104.6250	0.000	1	102.1335	4.897	4	102.1335	4.897	4
909	490	956	0:SP3_SP3_SP3	S	C	N	4:3:	2:1:1:1:	4:4:2:	C-4:N-3:	S-2:F-1:F-1:F-1:	S-4:S-4:S-2:	S(CF3)(NSS)	C(SN)(F)3	N(SC[6a]OO)2(SC)	S(CF3)(NSS)	C(SN)(F)3	N(SC[6a]OO)2(SC)	99.7719	0.287	2	99.7719	0.082	2	99.7719	0.082	2	99.7719	0.082	2	102.2538	5.793	6	102.2538	5.793	6
909	490	956	0:SP3_SP3_SP3	S	C	N	4:3:	3:3:3:2:	2:1:1:	C-4:N-3:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	S-2:H-1:H-1:	S(CC[6a]3)(NHH)	C(C[6a]C[6a]2)3(SN)	N(SC)(H)2	S(CC[6a]3)(NHH)	C(C[6a]C[6a]2)3(SN)	N(SC)(H)2	104.4840	0.000	1	104.4840	0.000	1	104.4840	0.000	1	104.4840	0.000	1	102.2538	5.793	6	102.2538	5.793	6
909	490	956	0:SP3_SP3_SP3	S	C	N	4:3:	3:3:3:2:	4:4:2:	C-4:N-3:	C[6a]-3:C[6a]-3:C[6a]-3:S-2:	C-4:C-4:S-2:	S(CC[6a]3)(NCC)	C(C[6a]C[6a]2)3(SN)	N(CC[6a]HH)2(SC)	S(CC[6a]3)(NCC)	C(C[6a]C[6a]2)3(SN)	N(CC[6a]HH)2(SC)	105.6140	0.000	1	105.6140	0.000	1	105.6140	0.000	1	105.6140	0.000	1	102.2538	5.793	6	102.2538	5.793	6
909	490	956	0:SP3_SP3_SP3	S	C	N	4:3:	4:2:1:1:	4:4:2:	C-4:N-3:	C-4:S-2:H-1:H-1:	S-4:C-4:S-2:	S(CCHH)(NCS)	C(CHHN)(SN)(H)2	N(SC[6a]OO)(CCHH)(SC)	S(CCHH)(NCS)	C(CHHN)(SN)(H)2	N(SC[6a]OO)(CCHH)(SC)	102.1670	0.000	1	102.1670	0.000	1	102.1670	0.000	1	102.1670	0.000	1	102.2538	5.793	6	102.2538	5.793	6
909	490	956	0:SP3_SP3_SP3	S	C	N	4:3:	4:3:2:1:	4:4:2:	C-4:N-3:	C-4:C-3:S-2:F-1:	C-4:C-4:S-2:	S(CCCF)(NCC)	C(CC[6a]HH)(COO)(SN)(F)	N(CCHH)2(SC)	S(CCCF)(NCC)	C(CC[6a]HH)(COO)(SN)(F)	N(CCHH)2(SC)	101.7140	0.000	1	101.7140	0.000	1	101.7140	0.000	1	101.7140	0.000	1	102.2538	5.793	6	102.2538	5.793	6
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	2:1:1:1:	2:1:	C-4:C-2:	S-2:Cl-1:Cl-1:F-1:	S-2:N-1:	S(CCl2F)(CN)	C(SC)(Cl)2(F)	C(SC)(N)	S(CCl2F)(CN)	C(SC)(Cl)2(F)	C(SC)(N)	97.4820	0.000	1	97.4820	0.000	1	97.4820	0.000	1	97.4820	0.000	1	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	2:1:1:1:	2:2:	C-4:C-2:	S-2:H-1:H-1:H-1:	C-2:S-2:	S(CH3)(CC)	C(SC)(H)3	C(CC[6a])(SC)	S(CH3)(CC)	C(SC)(H)3	C(CC[6a])(SC)	103.2050	0.000	1	103.2050	0.000	1	103.2050	0.000	1	103.2050	0.000	1	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	C-3:S-2:H-1:H-1:	S-2:N-1:	S(CCHH)(CN)	C(CCC)(SC)(H)2	C(SC)(N)	S(CCHH)(CN)	C(CCC)(SC)(H)2	C(SC)(N)	99.3219	1.243	4	99.3219	1.546	4	99.0712	1.348	6	98.9385	1.063	8	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	C-3:S-2:H-1:H-1:	S-2:N-1:	S(CCHH)(CN)	C(CCH)(SC)(H)2	C(SC)(N)	S(CCHH)(CN)	C(CCH)(SC)(H)2	C(SC)(N)	99.3908	0.000	1	99.3908	0.000	1	99.0712	1.348	6	98.9385	1.063	8	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	C-3:S-2:H-1:H-1:	S-2:N-1:	S(CCHH)(CN)	C(CC[6a]O)(SC)(H)2	C(SC)(N)	S(CCHH)(CN)	C(CC[6a]O)(SC)(H)2	C(SC)(N)	97.7488	0.000	1	97.7488	0.000	1	99.0712	1.348	6	98.9385	1.063	8	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	C[5a]-3:S-2:H-1:H-1:	S-2:N-1:	S(CC[5a]HH)(CN)	C(C[5a]C[5a]2)(SC)(H)2	C(SC)(N)	S(CC[5a]HH)(CN)	C(C[5a]C[5a]2)(SC)(H)2	C(SC)(N)	98.1654	0.000	1	98.1654	0.000	1	98.1654	0.000	1	98.9385	1.063	8	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	C[6a]-3:S-2:H-1:H-1:	S-2:N-1:	S(CC[6a]HH)(CN)	C(C[6a]C[6a]2)(SC)(H)2	C(SC)(N)	S(CC[6a]HH)(CN)	C(C[6a]C[6a]2)(SC)(H)2	C(SC)(N)	98.9152	0.000	1	98.9152	0.000	1	98.9152	0.000	1	98.9385	1.063	8	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	3:2:1:1:	2:2:	C-4:C-2:	C[6a]-3:S-2:H-1:H-1:	N-2:S-2:	S(CC[6a]HH)(CN)	C(C[6a]C[6a]2)(SC)(H)2	C(NMo)(SC)	S(CC[6a]HH)(CN)	C(C[6a]C[6a]2)(SC)(H)2	C(NMo)(SC)	102.6095	0.800	2	102.6095	0.640	2	102.6095	0.640	2	102.6095	0.640	2	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	3:4:2:1:	2:1:	C-4:C-2:	C[6a]-3:C-4:S-2:H-1:	S-2:N-1:	S(CC[6a]CH)(CN)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(SC)(N)	S(CC[6a]CH)(CN)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	C(SC)(N)	97.0250	0.000	1	97.0250	0.000	1	100.0431	11.406	3	100.0431	11.406	3	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	3:4:2:1:	2:1:	C-4:C-2:	C[6a]-3:C-4:S-2:H-1:	S-2:N-1:	S(CC[6a]CH)(CN)	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C(SC)(N)	S(CC[6a]CH)(CN)	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	C(SC)(N)	99.4132	0.000	1	99.4132	0.000	1	100.0431	11.406	3	100.0431	11.406	3	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	3:4:2:1:	2:1:	C-4:C-2:	C[6a]-3:C-4:S-2:H-1:	S-2:N-1:	S(CC[6a]CH)(CN)	C(C[6a]C[6a]2)(CHHO)(SC)(H)	C(SC)(N)	S(CC[6a]CH)(CN)	C(C[6a]C[6a]2)(CHHO)(SC)(H)	C(SC)(N)	103.6910	0.000	1	103.6910	0.000	1	100.0431	11.406	3	100.0431	11.406	3	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:S-2:H-1:H-1:	S-2:N-1:	S(CCHH)(CN)	C(CC3)(SC)(H)2	C(SC)(N)	S(CCHH)(CN)	C(CC3)(SC)(H)2	C(SC)(N)	100.4276	1.586	2	100.4276	2.515	2	99.7105	1.463	7	100.2547	1.830	11	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:S-2:H-1:H-1:	S-2:N-1:	S(CCHH)(CN)	C(CCHH)(SC)(H)2	C(SC)(N)	S(CCHH)(CN)	C(CCHH)(SC)(H)2	C(SC)(N)	98.7764	0.000	1	98.7764	0.000	1	99.7105	1.463	7	100.2547	1.830	11	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:S-2:H-1:H-1:	S-2:N-1:	S(CCHH)(CN)	C(CCHO)(SC)(H)2	C(SC)(N)	S(CCHH)(CN)	C(CCHO)(SC)(H)2	C(SC)(N)	100.2510	0.000	1	100.2510	0.000	1	99.7105	1.463	7	100.2547	1.830	11	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:S-2:H-1:H-1:	S-2:N-1:	S(CCHH)(CN)	C(CC[6]HH)(SC)(H)2	C(SC)(N)	S(CCHH)(CN)	C(CC[6]HH)(SC)(H)2	C(SC)(N)	99.7050	1.734	2	99.7050	3.006	2	99.7105	1.463	7	100.2547	1.830	11	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:S-2:H-1:H-1:	S-2:N-1:	S(CCHH)(CN)	C(CN[5a]HH)(SC)(H)2	C(SC)(N)	S(CCHH)(CN)	C(CN[5a]HH)(SC)(H)2	C(SC)(N)	98.6805	0.000	1	98.6805	0.000	1	99.7105	1.463	7	100.2547	1.830	11	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[6]-4:S-2:H-1:H-1:	S-2:N-1:	S(CC[6]HH)(CN)	C(C[6]C[6]2C)(SC)(H)2	C(SC)(N)	S(CC[6]HH)(CN)	C(C[6]C[6]2C)(SC)(H)2	C(SC)(N)	100.5160	1.075	2	100.5160	1.155	2	101.2073	1.275	4	100.2547	1.830	11	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[6]-4:S-2:H-1:H-1:	S-2:N-1:	S(CC[6]HH)(CN)	C(C[6]C[6]O[6]H)(SC)(H)2	C(SC)(N)	S(CC[6]HH)(CN)	C(C[6]C[6]O[6]H)(SC)(H)2	C(SC)(N)	101.8985	0.870	2	101.8985	0.758	2	101.2073	1.275	4	100.2547	1.830	11	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	4:2:1:1:	2:2:	C-4:C-2:	C-4:S-2:H-1:H-1:	C-2:S-2:	S(CCHH)(CC)	C(CCHH)(SC)(H)2	C(CC)(SC)	S(CCHH)(CC)	C(CCHH)(SC)(H)2	C(CC)(SC)	101.0034	0.701	12	101.0034	0.492	12	101.0968	0.586	26	101.0968	0.586	26	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	4:2:1:1:	2:2:	C-4:C-2:	C-4:S-2:H-1:H-1:	C-2:S-2:	S(CCHH)(CC)	C(CCHH)(SC)(H)2	C(CC[6a])(SC)	S(CCHH)(CC)	C(CCHH)(SC)(H)2	C(CC[6a])(SC)	100.7659	0.561	8	100.7659	0.314	8	101.0968	0.586	26	101.0968	0.586	26	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	4:2:1:1:	2:2:	C-4:C-2:	C-4:S-2:H-1:H-1:	C-2:S-2:	S(CCHH)(CC)	C(CCHH)(SC)(H)2	C(CS)(SC)	S(CCHH)(CC)	C(CCHH)(SC)(H)2	C(CS)(SC)	101.7248	0.859	6	101.7248	0.738	6	101.0968	0.586	26	101.0968	0.586	26	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	4:3:2:1:	3:2:	C-4:C-2:	C[6]-4:C[6]-3:S-2:H-1:	C[6]-3:S-2:	S(CC[6]2H)(CC[6])	C(C[6]C[6]2H)(C[6]C[6]2)(SC)(H)	C(C[6]C[6]2)(SC)	S(CC[6]2H)(CC[6])	C(C[6]C[6]2H)(C[6]C[6]2)(SC)(H)	C(C[6]C[6]2)(SC)	100.6880	0.000	1	100.6880	0.000	1	100.6880	0.000	1	100.6880	0.000	1	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	4:4:2:1:	2:1:	C-4:C-2:	C-4:C-4:S-2:H-1:	S-2:N-1:	S(CCCH)(CN)	C(CCHH)2(SC)(H)	C(SC)(N)	S(CCCH)(CN)	C(CCHH)2(SC)(H)	C(SC)(N)	98.6176	0.000	1	98.6176	0.000	1	98.6176	0.000	1	98.6176	0.000	1	100.4787	2.375	55	100.4787	2.375	55
909	490	983	0:SP3_SP1_SP3	S	C	C	4:2:	4:4:3:2:	2:1:	C-4:C-2:	C-4:C-4:C-3:S-2:	S-2:N-1:	S(CC3)(CN)	C(CCHH)(CH3)(CNO)(SC)	C(SC)(N)	S(CC3)(CN)	C(CCHH)(CH3)(CNO)(SC)	C(SC)(N)	98.1601	0.000	1	98.1601	0.000	1	98.1601	0.000	1	98.1601	0.000	1	100.4787	2.375	55	100.4787	2.375	55
909	490	992	0:SP3_SP3_SP3	S	C	P	4:4:	2:1:1:1:	3:2:2:1:	P-4:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:O-2:S-2:O-1:	S(PC[6a]OO)(CH3)	C(SP)(H)3	P(C[6a]C[6a]2)(OC[6])(SC)(O)	S(PC[6a]OO)(CH3)	C(SP)(H)3	P(C[6a]C[6a]2)(OC[6])(SC)(O)	99.8973	0.000	1	99.8973	0.000	1	99.8973	0.000	1	99.8973	0.000	1	101.4873	9.440	27	101.4873	9.440	27
909	490	992	0:SP3_SP3_SP3	S	C	P	4:4:	2:1:1:1:	3:3:2:1:	P-4:C-4:	S-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:O-1:	S(PC[6a]2O)(CH3)	C(SP)(H)3	P(C[6a]C[6a]2)2(SC)(O)	S(PC[6a]2O)(CH3)	C(SP)(H)3	P(C[6a]C[6a]2)2(SC)(O)	98.2691	0.000	1	98.2691	0.000	1	98.2691	0.000	1	98.2691	0.000	1	101.4873	9.440	27	101.4873	9.440	27
909	490	992	0:SP3_SP3_SP3	S	C	P	4:4:	2:1:1:1:	4:3:2:1:	P-4:C-4:	S-2:H-1:H-1:H-1:	C-4:N-3:S-2:O-1:	S(PCNO)(CH3)	C(SP)(H)3	P(CCHH)(NCH)(SC)(O)	S(PCNO)(CH3)	C(SP)(H)3	P(CCHH)(NCH)(SC)(O)	101.2830	0.759	2	101.2830	0.577	2	101.2830	0.577	2	101.2830	0.577	2	101.4873	9.440	27	101.4873	9.440	27
909	490	992	0:SP3_SP3_SP3	S	C	P	4:4:	3:2:1:1:	2:2:1:1:	C-4:P-4:	C[6a]-3:S-2:H-1:H-1:	O-2:S-2:O-1:S-1:	S(CC[6a]HH)(POOS)	C(C[6a]C[6a]2)(SP)(H)2	P(OC)(SC)(O)(S)	S(CC[6a]HH)(POOS)	C(C[6a]C[6a]2)(SP)(H)2	P(OC)(SC)(O)(S)	100.1800	0.000	1	100.1800	0.000	1	100.1800	0.000	1	100.1800	0.000	1	101.4873	9.440	27	101.4873	9.440	27
909	490	992	0:SP3_SP3_SP3	S	C	P	4:4:	3:2:1:1:	2:2:2:1:	C-4:P-4:	N[5]-3:S-2:H-1:H-1:	O-2:O-2:S-2:S-1:	S(CN[5]HH)(POOS)	C(N[5]C[5]2)(SP)(H)2	P(OC)2(SC)(S)	S(CN[5]HH)(POOS)	C(N[5]C[5]2)(SP)(H)2	P(OC)2(SC)(S)	102.1160	0.000	1	102.1160	0.000	1	102.1160	0.000	1	102.3680	0.139	3	101.4873	9.440	27	101.4873	9.440	27
909	490	992	0:SP3_SP3_SP3	S	C	P	4:4:	3:2:1:1:	2:2:2:1:	C-4:P-4:	N[5a]-3:S-2:H-1:H-1:	O-2:O-2:S-2:S-1:	S(CN[5a]HH)(POOS)	C(N[5a]C[5a]N[5a])(SP)(H)2	P(OC)2(SC)(S)	S(CN[5a]HH)(POOS)	C(N[5a]C[5a]N[5a])(SP)(H)2	P(OC)2(SC)(S)	102.4940	0.429	2	102.4940	0.184	2	102.4940	0.184	2	102.3680	0.139	3	101.4873	9.440	27	101.4873	9.440	27
909	490	992	0:SP3_SP3_SP3	S	C	P	4:4:	3:2:1:1:	3:2:2:1:	C-4:P-4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:S-2:S-2:S-1:	S(CC[6a]HH)(PC[6a]SS)	C(C[6a]C[6a]2)(SP)(H)2	P(C[6a]C[6a]2)(SC)2(S)	S(CC[6a]HH)(PC[6a]SS)	C(C[6a]C[6a]2)(SP)(H)2	P(C[6a]C[6a]2)(SC)2(S)	104.1360	0.000	1	104.1360	0.000	1	104.1360	0.000	1	104.1360	0.000	1	101.4873	9.440	27	101.4873	9.440	27
909	490	992	0:SP3_SP3_SP3	S	C	P	4:4:	3:2:1:1:	4:2:2:1:	C-4:P-4:	C[6a]-3:S-2:H-1:H-1:	C[5]-4:O-2:S-2:S-1:	S(CC[6a]HH)(PC[5]OS)	C(C[6a]C[6a]2)(SP)(H)2	P(C[5]C[5]2Fe)(OC)(SC)(S)	S(CC[6a]HH)(PC[5]OS)	C(C[6a]C[6a]2)(SP)(H)2	P(C[5]C[5]2Fe)(OC)(SC)(S)	101.8550	0.000	1	101.8550	0.000	1	101.8550	0.000	1	101.0332	7.696	11	101.4873	9.440	27	101.4873	9.440	27
909	490	992	0:SP3_SP3_SP3	S	C	P	4:4:	3:2:1:1:	4:2:2:1:	C-4:P-4:	C[6a]-3:S-2:H-1:H-1:	C[5]-4:S-2:S-2:S-1:	S(CC[6a]HH)(PC[5]SS)	C(C[6a]C[6a]2)(SP)(H)2	P(C[5]C[5]2Fe)(SC)2(S)	S(CC[6a]HH)(PC[5]SS)	C(C[6a]C[6a]2)(SP)(H)2	P(C[5]C[5]2Fe)(SC)2(S)	101.4531	2.919	8	101.4531	8.522	8	100.9510	8.469	10	101.0332	7.696	11	101.4873	9.440	27	101.4873	9.440	27
909	490	992	0:SP3_SP3_SP3	S	C	P	4:4:	3:2:1:1:	4:2:2:1:	C-4:P-4:	C[6a]-3:S-2:H-1:H-1:	C[5]-4:S-2:S-2:S-1:	S(CC[6a]HH)(PC[5]SS)	C(C[6a]C[6a]2)(SP)(H)2	P(C[5]C[5]2Fe)(SC[5a])(SC)(S)	S(CC[6a]HH)(PC[5]SS)	C(C[6a]C[6a]2)(SP)(H)2	P(C[5]C[5]2Fe)(SC[5a])(SC)(S)	98.9424	2.546	2	98.9424	6.484	2	100.9510	8.469	10	101.0332	7.696	11	101.4873	9.440	27	101.4873	9.440	27
909	490	992	0:SP3_SP3_SP3	S	C	P	4:4:	4:2:1:1:	2:2:2:1:	C-4:P-4:	C-4:S-2:H-1:H-1:	O-2:O-2:S-2:S-1:	S(CCHH)(POOS)	C(CHHN)(SP)(H)2	P(OC)2(SC)(S)	S(CCHH)(POOS)	C(CHHN)(SP)(H)2	P(OC)2(SC)(S)	102.5560	0.000	1	102.5560	0.000	1	102.5560	0.000	1	102.5560	0.000	1	101.4873	9.440	27	101.4873	9.440	27
909	490	992	0:SP3_SP3_SP3	S	C	P	4:4:	4:2:1:1:	3:2:2:1:	P-4:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:S-2:S-2:S-1:	S(PC[6a]SS)(CCHH)	C(CCHH)(SP)(H)2	P(C[6a]C[6a]2)(SC)2(S)	S(PC[6a]SS)(CCHH)	C(CCHH)(SP)(H)2	P(C[6a]C[6a]2)(SC)2(S)	96.4431	0.000	1	96.4431	0.000	1	96.4431	0.000	1	96.4431	0.000	1	101.4873	9.440	27	101.4873	9.440	27
909	490	992	0:SP3_SP3_SP3	S	C	P	4:4:	4:2:1:1:	3:3:2:1:	P-4:C-4:	C[5]-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:S-1:	S(PC[6a]2S)(CC[5]HH)	C(C[5]C[5]2Fe)(SP)(H)2	P(C[6a]C[6a]2)2(SC)(S)	S(PC[6a]2S)(CC[5]HH)	C(C[5]C[5]2Fe)(SP)(H)2	P(C[6a]C[6a]2)2(SC)(S)	101.0320	0.000	1	101.0320	0.000	1	101.0320	0.000	1	101.0320	0.000	1	101.4873	9.440	27	101.4873	9.440	27
909	490	992	0:SP3_SP3_SP3	S	C	P	4:4:	4:2:1:1:	3:4:2:1:	P-4:C-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:S-2:Se-1:	S(PC[6a]SeC)(CCHH)	C(CSiHH)(SP)(H)2	P(C[6a]C[6a]2)(CC3)(SC)(Se)	S(PC[6a]SeC)(CCHH)	C(CSiHH)(SP)(H)2	P(C[6a]C[6a]2)(CC3)(SC)(Se)	102.1950	0.000	1	102.1950	0.000	1	102.1950	0.000	1	102.1950	0.000	1	101.4873	9.440	27	101.4873	9.440	27
909	490	992	0:SP3_SP3_SP3	S	C	P	4:4:	4:2:1:1:	4:2:2:1:	P-4:C-4:	C-4:S-2:H-1:H-1:	C[5]-4:S-2:S-2:S-1:	S(PC[5]SS)(CCHH)	C(CCHH)(SP)(H)2	P(C[5]C[5]2Fe)(SC)2(S)	S(PC[5]SS)(CCHH)	C(CCHH)(SP)(H)2	P(C[5]C[5]2Fe)(SC)2(S)	101.2595	2.368	2	101.2595	5.608	2	101.2595	5.608	2	101.2595	5.608	2	101.4873	9.440	27	101.4873	9.440	27
909	490	992	0:SP3_SP3_SP3	S	C	P	4:4:	4:4:2:1:	4:4:4:2:	C-4:P-4:	C-4:C-4:S-2:H-1:	C-4:C-4:C-4:S-2:	S(CCCH)(PC3)	C(CH3)2(SP)(H)	P(CC3)3(SC)	S(CCCH)(PC3)	C(CH3)2(SP)(H)	P(CC3)3(SC)	111.8950	0.000	1	111.8950	0.000	1	111.8950	0.000	1	111.8950	0.000	1	101.4873	9.440	27	101.4873	9.440	27
909	542	643	0:SP2_SP2_SP2	S	N[5]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:N[5]-3:	C[5]-3:C[5]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(N[5]C[5]2)	N[5](C[5]C[5,6a]O)2(SC[6a])	C[6a](C[6a]C[6a]H)2(SN[5])	S(C[6a]C[6a]2)(N[5]C[5]2)	N[5](C[5]C[5,6a]O)2(SC[6a]){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]){1|C<3>,2|H<1>}	102.0425	0.664	2	102.0425	0.441	2	101.2588	2.063	3	101.2588	2.063	3	101.2051	1.387	4	101.2051	1.387	4
909	542	643	0:SP2_SP2_SP2	S	N[5]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:N[5]-3:	C[5]-3:C[5]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(N[5]C[5]2)	N[5](C[5]C[5]O)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5])	S(C[6a]C[6a]2)(N[5]C[5]2)	N[5](C[5]C[5]O)2(SC[6a]){4|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]){1|C<3>,2|H<1>}	99.6913	0.000	1	99.6913	0.000	1	101.2588	2.063	3	101.2588	2.063	3	101.2051	1.387	4	101.2051	1.387	4
909	542	643	0:SP2_SP2_SP2	S	N[5]	C[6a]	3:3:	4:3:2:	3:3:2:	N[5]-3:C[6a]-3:	S[5]-4:C[5]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(N[5]C[5]S[5])(C[6a]C[6a]2)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5])	S(N[5]C[5]S[5])(C[6a]C[6a]2)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(SC[6a]){2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]){1|C<3>,2|H<1>}	101.0440	0.000	1	101.0440	0.000	1	101.0440	0.000	1	101.0440	0.000	1	101.2051	1.387	4	101.2051	1.387	4
909	542	909	0:SP3_SP2_SP2	S	N[5]	S	3:2:	3:3:2:	3:2:	N[5]-3:S-2:	C[5]-3:C[5]-3:S-2:	C[6a]-3:S-2:	S(N[5]C[5]2)(SC[6a])	N[5](C[5]C[5,6a]O)2(SS)	S(C[6a]C[6a]2)(SN[5])	S(N[5]C[5]2)(SC[6a])	N[5](C[5]C[5,6a]O)2(SS){2|C<3>}	S(C[6a]C[6a]2)(SN[5])	105.2440	0.000	1	105.2440	0.000	1	105.2440	0.000	1	105.2440	0.000	1	105.2440	0.000	1	105.2440	0.000	1
909	542	909	0:SP3_SP2_SP3	S	N[5]	S	3:2:	3:3:2:	2:4:	N[5]-3:S-2:	C[5]-3:C[5]-3:S-2:	S-2:C-4:	S(N[5]C[5]2)(SC)	N[5](C[5]C[5,6a]O)2(SS)	S(SN[5])(CCHH)	S(N[5]C[5]2)(SC)	N[5](C[5]C[5,6a]O)2(SS){2|C<3>}	S(SN[5])(CCHH)	106.1700	0.000	1	106.1700	0.000	1	106.1700	0.000	1	106.1700	0.000	1	105.3346	1.776	19	105.3346	1.776	19
909	542	909	0:SP3_SP2_SP3	S	N[5]	S	3:2:	3:3:2:	3:2:	N[5]-3:S-2:	C[5]-3:C[5]-3:S-2:	N[5]-3:S-2:	S(N[5]C[5]2)(SN[5])	N[5](C[5]C[5,6a]O)2(SS)	S(N[5]C[5]2)(SN[5])	S(N[5]C[5]2)(SN[5])	N[5](C[5]C[5,6a]O)2(SS){2|C<3>}	S(N[5]C[5]2)(SN[5])	105.2882	1.355	18	105.2882	1.837	18	105.2882	1.837	18	105.2882	1.837	18	105.3346	1.776	19	105.3346	1.776	19
909	542	956	0:SP3_SP2_SP3	S	N[5]	N	3:3:	4:3:2:	3:2:3:	N[5]-3:N-3:	C[5]-4:C[5]-3:S-2:	C-3:S-2:N-3:	S(N[5]C[5]2)(NCN)	N[5](C[5]C[5]HH)(C[5]N[5]N)(SN)	N(CC[6a]O)(SN[5])(NCC)	S(N[5]C[5]2)(NCN)	N[5](C[5]C[5]HH)(C[5]N[5]N)(SN){1|C<4>,2|H<1>}	N(CC[6a]O)(SN[5])(NCC)	106.4220	0.000	1	106.4220	0.000	1	106.4220	0.000	1	106.4220	0.000	1	106.4220	0.000	1	106.4220	0.000	1
909	542	983	0:SP3_SP1_SP2	S	N[5]	C	3:2:	3:3:2:	2:1:	N[5]-3:C-2:	C[5]-3:C[5]-3:S-2:	S-2:N-1:	S(N[5]C[5]2)(CN)	N[5](C[5]C[5]O)2(SC)	C(SN[5])(N)	S(N[5]C[5]2)(CN)	N[5](C[5]C[5]O)2(SC){4|H<1>}	C(SN[5])(N)	98.9326	0.000	1	98.9326	0.000	1	98.9326	0.000	1	98.9326	0.000	1	98.9326	0.000	1	98.9326	0.000	1
909	562	643	0:SP2_SP2_SP3	S	Si[5]	C[6a]	4:3:	3:2:2:4:	3:3:2:	Si[5]-4:C[6a]-3:	N[5]-3:S[5]-2:S-2:C-4:	C[6a]-3:C[6a]-3:S-2:	S(Si[5]N[5]S[5]C)(C[6a]C[6a]2)	Si[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SC[6a])(CH3)	C[6a](C[6a]C[6a]H)2(SSi[5])	S(Si[5]N[5]S[5]C)(C[6a]C[6a]2)	Si[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SC[6a])(CH3){2|C<3>}	C[6a](C[6a]C[6a]H)2(SSi[5]){1|C<3>,2|H<1>}	108.4100	0.000	1	108.4100	0.000	1	108.4100	0.000	1	108.4100	0.000	1	108.4100	0.000	1	108.4100	0.000	1
909	562	977	0:SP3_SP-NON_SP3	S	Si[5]	S	4:1:	3:3:2:2:	2:	Si[5]-4:S-1:	N[5]-3:N[5]-3:N-2:S-2:	S-2:	S(Si[5]N[5]2N)(S)	Si[5](N[5]C[6a]C[5])2(NC[6a])(SS)	S(SSi[5])	S(Si[5]N[5]2N)(S)	Si[5](N[5]C[6a]C[5])2(NC[6a])(SS){2|H<1>,4|C<3>}	S(SSi[5])	95.8575	0.000	1	95.8575	0.000	1	95.8575	0.000	1	95.8575	0.000	1	95.8575	0.000	1	95.8575	0.000	1
909	606	606	0:SP3_SP3_SP3	S	Ge[5]	Ge[5]	4:4:	3:3:2:1:	3:3:2:1:	Ge[5]-4:Ge[5]-4:	N[5]-3:N[5]-3:S-2:S-1:	N[5]-3:N[5]-3:S-2:S-1:	S(Ge[5]N[5]2S)2	Ge[5](N[5]C[5]C)2(SGe[5])(S)	Ge[5](N[5]C[5]C)2(SGe[5])(S)	S(Ge[5]N[5]2S)2	Ge[5](N[5]C[5]C)2(SGe[5])(S){2|C<3>}	Ge[5](N[5]C[5]C)2(SGe[5])(S){2|C<3>}	105.7440	0.000	1	105.7440	0.000	1	105.7440	0.000	1	105.7440	0.000	1	105.7440	0.000	1	105.7440	0.000	1
909	606	643	0:SP2_SP2_SP3	S	Ge[5]	C[6a]	4:3:	3:3:2:1:	3:3:2:	Ge[5]-4:C[6a]-3:	N[5]-3:N[5]-3:S-2:S-1:	C[6a]-3:C[6a]-3:S-2:	S(Ge[5]N[5]2S)(C[6a]C[6a]2)	Ge[5](N[5]C[5]C)2(SC[6a])(S)	C[6a](C[6a]C[6a]H)2(SGe[5])	S(Ge[5]N[5]2S)(C[6a]C[6a]2)	Ge[5](N[5]C[5]C)2(SC[6a])(S){2|C<3>}	C[6a](C[6a]C[6a]H)2(SGe[5]){1|C<3>,2|H<1>}	102.7740	0.000	1	102.7740	0.000	1	102.7740	0.000	1	102.7920	0.001	2	101.0948	8.642	3	101.0948	8.642	3
909	606	643	0:SP2_SP2_SP3	S	Ge[5]	C[6a]	4:3:	3:3:2:1:	3:3:2:	Ge[5]-4:C[6a]-3:	N[5]-3:N[5]-3:S-2:Se-1:	C[6a]-3:C[6a]-3:S-2:	S(Ge[5]N[5]2Se)(C[6a]C[6a]2)	Ge[5](N[5]C[5]C)2(SC[6a])(Se)	C[6a](C[6a]C[6a]H)2(SGe[5])	S(Ge[5]N[5]2Se)(C[6a]C[6a]2)	Ge[5](N[5]C[5]C)2(SC[6a])(Se){2|C<3>}	C[6a](C[6a]C[6a]H)2(SGe[5]){1|C<3>,2|H<1>}	102.8100	0.000	1	102.8100	0.000	1	102.8100	0.000	1	102.7920	0.001	2	101.0948	8.642	3	101.0948	8.642	3
909	606	643	0:SP2_SP2_SP3	S	Ge[5]	C[6a]	4:3:	3:3:2:2:	3:3:2:	Ge[5]-4:C[6a]-3:	N[5]-3:N[5]-3:S-2:O-2:	C[6a]-3:C[6a]-3:S-2:	S(Ge[5]N[5]2O)(C[6a]C[6a]2)	Ge[5](N[5]C[5]C)2(SC[6a])(OB)	C[6a](C[6a]C[6a]H)2(SGe[5])	S(Ge[5]N[5]2O)(C[6a]C[6a]2)	Ge[5](N[5]C[5]C)2(SC[6a])(OB){2|C<3>}	C[6a](C[6a]C[6a]H)2(SGe[5]){1|C<3>,2|H<1>}	97.7003	0.000	1	97.7003	0.000	1	97.7003	0.000	1	97.7003	0.000	1	101.0948	8.642	3	101.0948	8.642	3
909	610	643	0:SP2_SP2_SP3	S	B	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:B-4:	S-2:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(BHHN)	B(SC[6a])(NC3)(H)2	C[6a](C[6a]C[6a]F)2(SB)	S(C[6a]C[6a]2)(BHHN)	B(SC[6a])(NC3)(H)2	C[6a](C[6a]C[6a]F)2(SB){1|C<3>,2|F<1>}	103.5400	0.000	1	103.5400	0.000	1	105.7072	5.782	11	105.7072	5.782	11	105.7921	7.521	15	105.7921	7.521	15
909	610	643	0:SP2_SP2_SP3	S	B	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:B-4:	S-2:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(BHHN)	B(SC[6a])(NC3)(H)2	C[6a](C[6a]C[6a]H)2(SB)	S(C[6a]C[6a]2)(BHHN)	B(SC[6a])(NC3)(H)2	C[6a](C[6a]C[6a]H)2(SB){1|C<3>,2|H<1>}	110.2600	0.000	1	110.2600	0.000	1	105.7072	5.782	11	105.7072	5.782	11	105.7921	7.521	15	105.7921	7.521	15
909	610	643	0:SP2_SP2_SP3	S	B	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:B-4:	S-2:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(BHHN)	B(SC[6a])(NCCH)(H)2	C[6a](C[6a]C[6a]F)2(SB)	S(C[6a]C[6a]2)(BHHN)	B(SC[6a])(NCCH)(H)2	C[6a](C[6a]C[6a]F)2(SB){1|C<3>,2|F<1>}	103.7863	2.953	3	103.7863	8.721	3	105.7072	5.782	11	105.7072	5.782	11	105.7921	7.521	15	105.7921	7.521	15
909	610	643	0:SP2_SP2_SP3	S	B	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:B-4:	S-2:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(BHHN)	B(SC[6a])(NCCH)(H)2	C[6a](C[6a]C[6a]H)2(SB)	S(C[6a]C[6a]2)(BHHN)	B(SC[6a])(NCCH)(H)2	C[6a](C[6a]C[6a]H)2(SB){1|C<3>,2|H<1>}	106.1804	0.660	5	106.1804	0.436	5	105.7072	5.782	11	105.7072	5.782	11	105.7921	7.521	15	105.7921	7.521	15
909	610	643	0:SP2_SP2_SP3	S	B	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:B-4:	S-2:N-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(BHHN)	B(SC[6a])(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(SB)	S(C[6a]C[6a]2)(BHHN)	B(SC[6a])(NCHH)(H)2	C[6a](C[6a]C[6a]H)2(SB){1|C<3>,2|H<1>}	106.7180	0.000	1	106.7180	0.000	1	105.7072	5.782	11	105.7072	5.782	11	105.7921	7.521	15	105.7921	7.521	15
909	610	643	0:SP2_SP2_SP3	S	B	C[6a]	3:4:	3:2:2:1:	3:3:2:	C[6a]-3:B-4:	C[5]-3:S-2:S-2:H-1:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(BC[5]HS)	B(C[5]N[5]2)(SC[6a])2(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SB)	S(C[6a]C[6a]2)(BC[5]HS)	B(C[5]N[5]2)(SC[6a])2(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SB){1|H<1>,2|C<3>}	103.7450	1.937	2	103.7450	3.754	2	103.7450	3.754	2	103.7450	3.754	2	105.7921	7.521	15	105.7921	7.521	15
909	610	643	0:SP2_SP2_SP3	S	B	C[6a]	3:4:	3:3:3:2:	3:3:2:	C[6a]-3:B-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)(BC[6a]3)	B(C[6a]C[6a]2)3(SC[6a])	C[6a](C[6a]C[6a]H)2(SB)	S(C[6a]C[6a]2)(BC[6a]3)	B(C[6a]C[6a]2)3(SC[6a])	C[6a](C[6a]C[6a]H)2(SB){1|C<3>,2|H<1>}	108.3060	4.756	2	108.3060	22.620	2	108.3060	22.620	2	108.3060	22.620	2	105.7921	7.521	15	105.7921	7.521	15
909	610	992	0:SP3_SP3_SP3	S	B	P	4:4:	4:2:1:1:	3:3:4:2:	P-4:B-4:	C-4:S-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:S-2:	S(PC[6a]2C)(BCHH)	B(CHPP)(SP)(H)2	P(C[6a]C[6a]2)2(CBHP)(SB)	S(PC[6a]2C)(BCHH)	B(CHPP)(SP)(H)2	P(C[6a]C[6a]2)2(CBHP)(SB)	110.1460	0.000	1	110.1460	0.000	1	110.1460	0.000	1	110.1460	0.000	1	110.1460	0.000	1	110.1460	0.000	1
909	613	643	0:SP2_SP2_SP2	S	Ge[5a]	C[6a]	3:3:	3:3:2:	3:3:2:	Ge[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(Ge[5a]N[5a]2)(C[6a]C[6a]2)	Ge[5a](N[5a]C[5a]C)2(SC[6a])	C[6a](C[6a]C[6a]H)2(SGe[5a])	S(Ge[5a]N[5a]2)(C[6a]C[6a]2)	Ge[5a](N[5a]C[5a]C)2(SC[6a]){2|C<3>}	C[6a](C[6a]C[6a]H)2(SGe[5a]){1|C<3>,2|H<1>}	96.3828	0.000	1	96.3828	0.000	1	96.3828	0.000	1	96.3828	0.000	1	96.3828	0.000	1	96.3828	0.000	1
909	618	770	0:SP2_SP2_SP2	S	B[6]	B	3:3:	3:4:2:	3:3:2:	B[6]-3:B-3:	N[6]-3:C[6]-4:S-2:	C[6a]-3:C[6a]-3:S-2:	S(B[6]C[6]N[6])(BC[6a]2)	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(SB)	B(C[6a]C[6a]2)2(SB[6])	S(B[6]C[6]N[6])(BC[6a]2)	B[6](N[6]C[6a]C[6])(C[6]N[6]CH)(SB){1|C<4>,2|H<1>,3|C<3>}	B(C[6a]C[6a]2)2(SB[6])	103.1240	0.000	1	103.1240	0.000	1	103.1240	0.000	1	103.1240	0.000	1	103.1240	0.000	1	103.1240	0.000	1
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	2:2:2:	2:2:2:	C[6a]-3:C[6a]-3:	N[6a]-2:N[6a]-2:S-2:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]N[6a]2)2	C[6a](N[6a]C[6a])2(SC[6a])	C[6a](N[6a]C[6a])2(SC[6a])	S(C[6a]N[6a]2)2	C[6a](N[6a]C[6a])2(SC[6a]){1|C<3>,2|H<1>}	C[6a](N[6a]C[6a])2(SC[6a]){1|N<2>,2|S<2>}	100.9010	2.265	3	100.9010	5.132	3	100.9010	5.132	3	100.9010	5.132	3	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	2:2:2:	3:3:2:	C[6a]-3:C[6a]-3:	N[6a]-2:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](N[6a]C[6a])2(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](N[6a]C[6a])2(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	104.1280	0.000	1	104.1280	0.000	1	104.1280	0.000	1	104.1280	0.000	1	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	2:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	N[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](N[6a]C[5,6a])(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](N[6a]C[5,6a])(C[6a]C[6a]2)(SC[6a]){1|O<1>,2|C<3>,2|N<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	101.7505	0.021	2	101.7505	0.000	2	102.8333	0.915	6	102.8333	0.915	6	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	2:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	N[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(SC[6a]){5|C<3>}	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|H<1>}	102.9510	0.000	1	102.9510	0.000	1	102.8333	0.915	6	102.8333	0.915	6	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	2:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	N[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(SC[6a]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.5185	0.904	2	103.5185	0.818	2	102.8333	0.915	6	102.8333	0.915	6	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	2:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	N[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(SC[6a]){2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.5110	0.000	1	103.5110	0.000	1	102.8333	0.915	6	102.8333	0.915	6	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:2:2:	2:2:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(C[6a]N[6a]2)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a])	C[6a](N[6a]C[6a])2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]N[6a]2)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]){1|C<3>,1|H<1>}	C[6a](N[6a]C[6a])2(SC[6a]){1|N<2>,2|S<2>}	101.7577	0.745	3	101.7577	0.555	3	101.7577	0.555	3	101.7577	0.555	3	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:2:2:	3:2:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a])	S(C[6a]C[6a]N[6a])2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]){1|C<3>,1|H<1>}	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]){1|C<3>,1|H<1>}	104.2790	0.000	1	104.2790	0.000	1	104.2790	0.000	1	104.2790	0.000	1	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[5a,6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(SC[6a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.6020	0.000	1	104.4507	0.553	3	104.4507	0.553	3	102.9076	4.152	29	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[5a,6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(SC[6a]){1|C<3>,1|N<2>,2|N<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	104.8750	0.160	2	104.4507	0.553	3	104.4507	0.553	3	102.9076	4.152	29	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(SC[6a]){1|C<3>,2|N<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	106.1750	0.000	1	106.1750	0.000	1	102.7296	4.287	26	102.9076	4.152	29	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)(N[6a]C[6a])(SC[6a]){1|N<2>,2|C<3>,2|N<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	101.3080	0.000	1	101.3080	0.000	1	102.7296	4.287	26	102.9076	4.152	29	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Br)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Br)(N[6a]C[6a])(SC[6a]){1|H<1>,1|N<2>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,1|H<1>,1|O<2>}	100.2182	0.650	4	100.2182	0.423	4	102.7296	4.287	26	102.9076	4.152	29	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a]){1|C<4>,1|N<2>,1|S<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	100.7877	1.226	3	101.9736	3.647	5	102.7296	4.287	26	102.9076	4.152	29	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.0330	0.000	1	101.9736	3.647	5	102.7296	4.287	26	102.9076	4.152	29	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a]){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	104.4720	0.000	1	101.9736	3.647	5	102.7296	4.287	26	102.9076	4.152	29	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|N<2>,2|H<1>}	105.6480	0.000	1	103.4449	1.144	10	102.7296	4.287	26	102.9076	4.152	29	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a]){1|H<1>,1|N<2>,1|S<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	101.7610	0.000	1	103.4449	1.144	10	102.7296	4.287	26	102.9076	4.152	29	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a]){1|N<2>,1|N<3>,1|S<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.6083	0.457	6	103.4449	1.144	10	102.7296	4.287	26	102.9076	4.152	29	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a]){1|N<2>,2|S<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	102.6950	0.523	2	103.4449	1.144	10	102.7296	4.287	26	102.9076	4.152	29	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]C)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(SC[6a]){1|C<2>,1|C<3>}	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|H<1>}	102.2400	2.595	3	102.2400	6.733	3	102.7296	4.287	26	102.9076	4.152	29	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(SC[6a]){1|C<2>,1|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	105.7885	1.018	2	105.7885	1.035	2	102.7296	4.287	26	102.9076	4.152	29	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	2:2:2:	C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a])	C[6a](N[6a]C[6a])2(SC[6a])	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a]){2|C<3>}	C[6a](N[6a]C[6a])2(SC[6a]){1|C<3>,2|C<4>}	103.2260	0.000	1	103.2260	0.000	1	103.5833	3.475	24	103.5833	3.475	24	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	2:2:2:	C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](N[6a]C[6a])2(SC[6a])	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](N[6a]C[6a])2(SC[6a]){1|C<3>,2|O<2>}	103.5650	1.164	2	103.5107	0.686	3	103.5833	3.475	24	103.5833	3.475	24	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	2:2:2:	C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](N[6a]C[6a])2(SC[6a])	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](N[6a]C[6a])2(SC[6a]){1|Cl<1>,1|C<3>,1|O<2>}	103.4020	0.000	1	103.5107	0.686	3	103.5833	3.475	24	103.5833	3.475	24	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	2:2:2:	C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]C)2(SC[6a])	C[6a](N[6a]C[6a])2(SC[6a])	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](N[6a]C[6a])2(SC[6a]){1|N<2>,2|S<2>}	102.6887	1.013	3	102.6887	1.025	3	103.5833	3.475	24	103.5833	3.475	24	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	2:2:2:	C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]F)2(SC[6a])	C[6a](N[6a]C[6a])2(SC[6a])	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]F)2(SC[6a]){1|C<3>,2|F<1>}	C[6a](N[6a]C[6a])2(SC[6a]){1|N<2>,2|S<2>}	101.4357	0.534	3	101.4357	0.286	3	103.5833	3.475	24	103.5833	3.475	24	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	2:2:2:	C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](N[6a]C[6a])2(SC[6a])	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](N[6a]C[6a])2(SC[6a]){1|N<2>,2|S<2>}	104.6265	1.956	12	104.6265	3.827	12	103.5833	3.475	24	103.5833	3.475	24	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	2:2:2:	C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[6a]-2:N[6a]-2:S-2:	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](N[6a]N[6a])2(SC[6a])	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](N[6a]N[6a])2(SC[6a]){1|C<3>}	102.1755	0.651	2	102.1755	0.424	2	103.5833	3.475	24	103.5833	3.475	24	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	2:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	S[6a]-2:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]S[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(SC[6a])	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]S[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(SC[6a]){2|H<1>,3|C<3>}	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SC[6a]){1|O<1>,2|C<3>}	103.8970	0.000	1	103.8970	0.000	1	103.8970	0.000	1	103.8970	0.000	1	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:2:2:	C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a]){1|C<3>,2|H<1>}	94.4484	0.000	1	94.4484	0.000	1	95.9938	4.776	2	97.1082	6.114	3	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:2:2:	C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]O)(SC[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]O)(SC[6a]){1|C<4>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a]){1|C<3>,2|H<1>}	97.5391	0.000	1	97.5391	0.000	1	95.9938	4.776	2	97.1082	6.114	3	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:2:2:	C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[6a]-3:N[6a]-2:S-2:	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC[6a])	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|O<2>}	C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC[6a]){1|C<3>,1|C<4>,1|O<1>}	99.3372	0.000	1	99.3372	0.000	1	99.3372	0.000	1	97.1082	6.114	3	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]C)2(SC[6a])	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(SC[6a]){1|H<1>,2|C<3>,2|N<2>}	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|H<1>}	101.0335	0.333	2	101.0335	0.111	2	100.0731	2.822	3	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(SC[6a]){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	98.1524	0.000	1	98.1524	0.000	1	100.0731	2.822	3	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	101.5210	0.000	1	101.5210	0.000	1	101.5210	0.000	1	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.3470	1.592	6	102.3470	2.535	6	101.7427	3.477	9	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]C)2(SC[6a])	S(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|H<1>}	99.3778	0.735	2	99.3778	0.540	2	101.7427	3.477	9	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.8470	0.000	1	102.8470	0.000	1	101.7427	3.477	9	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6,6a]C[6a])2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6,6a]C[6a])2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6a]){1|C<4>,1|S<2>,2|C<3>}	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6a]){1|C<4>,1|S<2>,2|C<3>}	99.2537	1.743	2	99.6575	1.106	6	99.6575	1.106	6	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6,6a]C[6a])2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6,6a]C[6a])2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<2>,2|C<3>}	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<2>,2|C<3>}	99.8594	0.818	4	99.6575	1.106	6	99.6575	1.106	6	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]C)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]C)(SC[6a]){1|N<3>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	100.1720	0.000	1	100.1720	0.000	1	101.3700	0.836	4	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	101.7693	0.545	3	101.7693	0.297	3	101.3700	0.836	4	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a,6a]-3:S-2:	C[6a,6a]-3:C[6a,6a]-3:S-2:	S(C[6a]C[6a,6a]2)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a])	S(C[6a]C[6a,6a]2)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a]){2|H<1>,5|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a]){2|H<1>,5|C<3>}	103.9730	0.000	1	103.9730	0.000	1	103.9730	0.000	1	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a,6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a]){1|N<2>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	103.5400	0.000	1	103.5400	0.000	1	102.5863	0.684	3	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a,6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a]){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.1095	0.062	2	102.1095	0.004	2	102.5863	0.684	3	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])2	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a,6a]C[6a])2	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,4|C<3>}	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,4|C<3>}	105.4870	0.000	1	105.4870	0.000	1	103.1941	2.285	10	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a,6a]C[6a])2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|N<2>,2|C<3>,2|H<1>}	103.0632	1.814	4	103.0632	3.290	4	103.1941	2.285	10	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a,6a]C[6a])2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC[6a]){2|H<1>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC[6a]){2|H<1>,3|C<3>}	102.8402	1.089	5	102.8402	1.185	5	103.1941	2.285	10	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC[6a]){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.2386	2.061	5	102.2386	4.246	5	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|Br<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.6040	0.000	1	102.3334	2.957	8	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|I<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.4420	0.000	1	102.3334	2.957	8	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<3>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	101.3380	0.392	2	102.3334	2.957	8	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|Se<2>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.0935	3.559	2	102.3334	2.957	8	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|Se<3>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	101.3790	0.280	2	102.3334	2.957	8	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(SC[6a]){1|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	104.0770	0.000	1	104.0770	0.000	1	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(SC[6a]){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	104.9840	0.000	1	104.9840	0.000	1	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(SC[6a]){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.4110	0.000	1	102.4110	0.000	1	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(SC[6a]){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.1950	0.000	1	103.7075	4.575	2	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(SC[6a]){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	105.2200	0.000	1	103.7075	4.575	2	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|As<3>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.7910	0.000	1	102.6944	1.137	19	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|B<3>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	100.0830	0.000	1	102.6944	1.137	19	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	104.8510	0.000	1	102.6944	1.137	19	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.5370	0.000	1	102.6944	1.137	19	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|P<3>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.4360	0.533	2	102.6944	1.137	19	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|P<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	101.8370	0.000	1	102.6944	1.137	19	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.4056	0.698	5	102.6944	1.137	19	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<3>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.7070	0.000	1	102.6944	1.137	19	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.1420	0.000	1	102.6944	1.137	19	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|Se<2>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.6490	0.871	4	102.6944	1.137	19	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|Se<3>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.7500	0.000	1	102.6944	1.137	19	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC[6a]){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(SC[6a]){2|C<3>}	102.9170	0.000	1	102.9170	0.000	1	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC[6a]){2|S<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|C<4>}	101.6893	3.416	4	101.6893	11.668	4	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(SC[6a]){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	100.8460	0.000	1	100.8460	0.000	1	102.5689	2.760	43	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(SC[6a]){1|Si<4>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	99.4892	6.075	2	99.4892	36.907	2	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[5a,6a]F)(C[6a]C[6a]F)(SC[6a])	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[5a,6a]F)(C[6a]C[6a]F)(SC[6a]){1|F<1>,2|C<3>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	101.3175	0.296	2	101.3175	0.088	2	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	102.6140	0.600	2	102.6140	0.360	2	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|N<2>,2|C<3>,2|H<1>}	105.9880	0.000	1	105.9880	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC[6a]){6|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC[6a]){6|C<3>}	103.1420	0.000	1	103.1420	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6,6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6,6a]O)(SC[6a]){1|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.1730	0.000	1	103.1730	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC[6a]){4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.1000	0.000	1	102.1000	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(SC[6a]){1|O<2>,4|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	101.8710	0.000	1	101.8710	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(SC[6a]){1|O<2>,4|C<3>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	101.3580	0.000	1	101.3580	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]S)(SC[6a]){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|C<4>}	102.2117	2.447	4	102.2117	5.988	4	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|H<1>}	106.9550	0.000	1	106.9550	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(SC[6a]){1|C<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	100.6710	0.000	1	100.6710	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(SC[6a]){1|C<3>,2|H<1>}	99.3529	0.000	1	99.3529	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|C<4>,1|H<1>}	101.4380	0.000	1	102.5734	2.252	7	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	102.7627	1.550	6	102.5734	2.252	7	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]C)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|H<1>}	103.0830	0.000	1	103.0830	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,1|C<4>,1|H<1>}	103.5510	0.000	1	99.1199	11.030	9	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	98.7026	3.294	7	99.1199	11.030	9	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|H<1>,2|C<3>}	97.6098	0.000	1	99.1199	11.030	9	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|H<1>}	99.9197	0.000	1	102.3667	4.063	4	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|H<1>}	103.1823	1.450	3	102.3667	4.063	4	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.2030	0.000	1	102.8955	0.592	27	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.0185	0.223	2	102.8955	0.592	27	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.7355	0.059	2	102.8955	0.592	27	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|O<2>}	104.2950	0.000	1	102.8955	0.592	27	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.8035	1.578	2	102.8955	0.592	27	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.9245	0.714	19	102.8955	0.592	27	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]S)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]S)2(SC[6a]){1|C<3>,2|S<2>}	105.2017	1.193	3	105.2017	1.423	3	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC[6a]){1|Br<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.4340	0.000	1	102.6510	1.226	2	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC[6a]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	101.8680	0.000	1	102.6510	1.226	2	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C)2(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|S<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	101.5790	0.709	3	101.5790	0.503	3	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	105.8640	0.000	1	105.8640	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>,2|N<3>}	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC[6a]){1|C<4>,1|H<1>,3|C<3>}	96.4844	0.000	1	96.4844	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.0440	0.000	1	102.0440	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6a]){1|Cl<1>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.0460	0.000	1	103.0460	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	96.0738	0.000	1	96.0738	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]F)2(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]F)2(SC[6a]){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	101.8455	2.237	2	101.8455	5.002	2	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	101.8135	1.249	4	101.8135	1.559	4	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	99.6179	3.267	2	100.7103	8.916	3	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|H<1>}	102.8950	0.000	1	100.7103	8.916	3	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,2|H<1>}	103.8893	2.415	3	103.8893	5.832	3	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|N<3>}	100.7480	0.000	1	102.9094	1.235	18	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.0365	1.002	17	102.9094	1.235	18	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|Br<1>,1|C<3>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|Br<1>,1|C<3>,1|S<2>}	102.9635	3.024	22	103.2242	13.224	154	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|Br<1>,1|C<3>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	99.6133	2.199	8	103.2242	13.224	154	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	102.6185	4.111	44	103.2242	13.224	154	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|S<3>}	103.8960	3.517	2	103.2242	13.224	154	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|S<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|S<3>}	112.3800	0.000	1	103.2242	13.224	154	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	105.7384	2.634	39	103.2242	13.224	154	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|N<3>,1|S<2>}	102.9565	2.135	2	103.2242	13.224	154	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|S<2>,2|C<3>}	99.6228	0.801	4	103.2242	13.224	154	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|N<3>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|N<3>,1|S<2>}	102.6471	2.144	7	103.2242	13.224	154	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|S<2>,1|S<4>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|S<2>,1|S<4>}	100.2460	2.290	10	103.2242	13.224	154	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|C<4>}	103.5155	3.069	13	103.2242	13.224	154	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|H<1>}	101.6440	0.000	1	103.2242	13.224	154	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|Cl<1>,1|C<3>,1|H<1>}	102.5010	0.000	1	103.2242	13.224	154	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.7780	0.000	1	103.3197	4.607	6	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	103.1295	4.291	2	103.3197	4.607	6	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	104.2220	0.000	1	103.3197	4.607	6	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	101.5960	0.000	1	103.3197	4.607	6	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	104.0630	0.000	1	103.3197	4.607	6	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	107.0715	1.251	2	107.0715	1.565	2	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a]){1|C<3>,2|H<1>}	101.9060	0.000	1	101.9060	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.4630	0.000	1	103.4630	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]C)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|H<1>}	103.3427	1.600	3	103.3427	2.559	3	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	103.8595	0.692	2	103.0992	6.270	11	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,1|C<4>,1|S<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,1|C<4>,1|S<3>}	102.0437	4.054	3	103.0992	6.270	11	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,1|C<4>,1|S<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|S<3>,2|C<3>}	107.5260	0.000	1	103.0992	6.270	11	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,2|H<1>}	102.5430	0.963	5	103.0992	6.270	11	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|N<2>}	104.6530	0.509	2	104.0083	1.767	8	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	104.0135	1.508	2	104.0083	1.767	8	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.6833	1.691	4	104.0083	1.767	8	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|O<2>}	104.5740	0.000	1	103.8126	3.582	46	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.5920	0.000	1	103.8126	3.582	46	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.5840	0.787	3	103.8126	3.582	46	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	105.4070	0.000	1	103.8126	3.582	46	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.6328	1.804	34	103.8126	3.582	46	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|O<2>}	102.7090	0.000	1	103.8126	3.582	46	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|N<2>,2|H<1>}	105.5662	2.608	5	103.8126	3.582	46	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]S)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]S)2(SC[6a]){1|C<3>,2|S<2>}	102.3946	2.414	33	102.3946	5.827	33	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.0620	0.949	2	103.0620	0.900	2	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	106.7965	1.443	2	106.7965	2.083	2	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	102.3920	1.089	2	102.3920	1.186	2	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	103.2437	0.849	12	103.2437	0.722	12	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]O)(SC[6a]){4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	104.8570	0.221	2	104.8570	0.049	2	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	103.1770	0.000	1	103.1770	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]C[6a]Sb)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Sb)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	104.2440	0.000	1	104.2440	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3: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)2	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	101.9260	0.000	1	101.9260	0.000	1	103.0061	8.157	398	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(SC[6a]){1|N<3>,2|O<1>}	100.7640	0.000	1	100.7640	0.000	1	100.7640	0.000	1	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(SC[6a]){1|N<3>,2|O<1>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	104.5020	0.000	1	104.5020	0.000	1	102.5285	7.789	2	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	643	0:SP2_SP2_SP2	S	C[6a]	C[6a]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(SC[6a]){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	100.5550	0.000	1	100.5550	0.000	1	102.5285	7.789	2	102.8633	7.399	481	102.8554	7.092	552	102.8554	7.092	552
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	2:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	S[6a]-2:C[6a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SC[5a]){1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){2|C<3>,2|H<1>}	105.0430	0.000	1	105.0430	0.000	1	105.0430	0.000	1	105.0430	0.000	1	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(SC[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a])	S(C[5a]C[5a]S[5a])(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(SC[5a]){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a]){1|H<1>,1|O<2>}	103.3760	0.000	1	103.3760	0.000	1	103.3760	0.000	1	102.6690	0.501	3	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[6a]-3:C[5a]-3:	C[6a]-3:N[6a]-2:S-2:	N[5a]-3:N[5a]-2:S-2:	S(C[6a]C[6a]N[6a])(C[5a]N[5a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5a])	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC[6a])	S(C[6a]C[6a]N[6a])(C[5a]N[5a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5a]){1|C<3>,1|H<1>,1|S<2>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC[6a]){2|H<1>}	102.3155	0.503	2	102.3155	0.253	2	102.3155	0.253	2	102.6690	0.501	3	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:2:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a])(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a])(SC[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){1|C<4>,1|H<1>,2|C<3>}	104.4070	0.000	1	104.4070	0.000	1	104.6960	0.167	2	104.1823	0.875	3	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:2:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){2|C<3>,2|H<1>}	104.9850	0.000	1	104.9850	0.000	1	104.6960	0.167	2	104.1823	0.875	3	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[5a]-3:	C[6a]-3:N[6a]-2:S-2:	C[5a]-3:C[5a]-3:S-2:	S(C[6a]C[6a]N[6a])(C[5a]C[5a]2)	C[6a](C[6a]N[6a]Cl)(N[6a]C[6a])(SC[5a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a])	S(C[6a]C[6a]N[6a])(C[5a]C[5a]2)	C[6a](C[6a]N[6a]Cl)(N[6a]C[6a])(SC[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]){1|C<3>,1|H<1>}	103.1550	0.000	1	103.1550	0.000	1	103.1550	0.000	1	104.1823	0.875	3	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a]-2:N[5a]-2:S-2:	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC[6a])	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC[6a]){1|C<3>,1|H<1>}	103.9460	0.000	1	103.9460	0.000	1	103.9460	0.000	1	100.8965	3.479	9	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a]-2:O[5a]-2:S-2:	S(C[5a]N[5a]O[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(SC[5a])	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(SC[6a])	S(C[5a]N[5a]O[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(SC[5a]){2|C<3>}	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(SC[6a]){2|C<3>}	98.8968	0.000	1	98.8968	0.000	1	99.2644	0.333	3	100.8965	3.479	9	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a]-2:O[5a]-2:S-2:	S(C[5a]N[5a]O[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(SC[5a])	C[5a](N[5a]N[5a])(O[5a]C[5a])(SC[6a])	S(C[5a]N[5a]O[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(SC[5a]){1|C<2>,3|C<3>}	C[5a](N[5a]N[5a])(O[5a]C[5a])(SC[6a]){1|C<4>}	99.4481	0.680	2	99.4481	0.462	2	99.2644	0.333	3	100.8965	3.479	9	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a]-2:S[5a]-2:S-2:	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a])	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a]){2|C<3>}	103.1450	0.000	1	103.1450	0.000	1	103.1450	0.000	1	100.8965	3.479	9	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[6a]-3:C[5a]-3:	C[5,6a]-3:C[6a]-3:S-2:	N[5a]-2:S[5a]-2:S-2:	S(C[6a]C[5,6a]C[6a])(C[5a]N[5a]S[5a])	C[6a](C[5,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]Cl)(SC[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC[6a])	S(C[6a]C[5,6a]C[6a])(C[5a]N[5a]S[5a])	C[6a](C[5,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]Cl)(SC[5a]){1|Cl<1>,4|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC[6a]){1|C<4>}	100.1129	1.052	2	100.8849	2.342	3	100.8849	2.342	3	100.8965	3.479	9	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[6a]-3:C[5a]-3:	C[5,6a]-3:C[6a]-3:S-2:	N[5a]-2:S[5a]-2:S-2:	S(C[6a]C[5,6a]C[6a])(C[5a]N[5a]S[5a])	C[6a](C[5,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]Cl)(SC[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC[6a])	S(C[6a]C[5,6a]C[6a])(C[5a]N[5a]S[5a])	C[6a](C[5,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]Cl)(SC[5a]){1|S<2>,4|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC[6a]){1|C<4>}	102.4290	0.000	1	100.8849	2.342	3	100.8849	2.342	3	100.8965	3.479	9	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[6a]-3:C[5a]-3:	C[6a,6a]-3:C[6a]-3:S-2:	N[5a]-2:S[5a]-2:S-2:	S(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]S[5a])	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]Cl)(SC[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]S[5a])	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]Cl)(SC[5a]){1|Cl<1>,1|S<2>,3|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC[6a]){1|C<4>}	100.5300	0.000	1	100.5300	0.000	1	100.5300	0.000	1	100.8965	3.479	9	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:N[5a]-2:S-2:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(SC[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a])	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]){1|C<3>}	102.6830	0.000	1	102.6830	0.000	1	102.6830	0.000	1	101.7287	3.331	27	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a])	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC[6a])	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC[6a]){1|O<1>}	102.0190	0.000	1	102.0190	0.000	1	102.0537	2.157	13	101.7287	3.331	27	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a])	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC[6a])	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC[6a]){1|O<1>}	100.7243	0.627	6	100.7243	0.394	6	102.0537	2.157	13	101.7287	3.331	27	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a])	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a]){1|C<3>,2|C<4>,2|H<1>}	103.8275	0.206	2	103.5003	0.342	3	102.0537	2.157	13	101.7287	3.331	27	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a])	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a]){1|C<4>,2|C<3>,2|H<1>}	102.8460	0.000	1	103.5003	0.342	3	102.0537	2.157	13	101.7287	3.331	27	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a])	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a]){1|C<4>,1|H<1>}	102.2550	0.000	1	102.2550	0.000	1	102.0537	2.157	13	101.7287	3.331	27	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]C[6,6]C[5a])(S[5a]C[5a])(SC[6a])	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[6,6]C[5a])(S[5a]C[5a])(SC[6a]){1|C<3>,2|C<4>,2|H<1>}	104.1670	0.000	1	104.1670	0.000	1	102.0537	2.157	13	101.7287	3.331	27	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:S[5a]-2:S-2:	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC[6a])	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|N<2>,2|H<1>}	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC[6a]){1|O<1>}	103.4100	0.000	1	103.4100	0.000	1	102.0537	2.157	13	101.7287	3.331	27	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[5a])	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC[6a])	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[5a]){1|H<1>,2|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC[6a]){2|C<3>}	105.1330	0.000	1	105.1330	0.000	1	101.3303	4.699	13	101.7287	3.331	27	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a])	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a]){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a]){2|C<3>}	97.7245	0.000	1	97.7245	0.000	1	101.3303	4.699	13	101.7287	3.331	27	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[6a])	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a]){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[6a]){1|C<3>}	99.6489	1.434	2	99.6489	2.057	2	101.3303	4.699	13	101.7287	3.331	27	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a])	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,1|F<1>,1|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a]){1|C<3>,1|N<2>}	101.7350	0.000	1	103.7480	8.104	2	101.3303	4.699	13	101.7287	3.331	27	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a])	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a]){2|C<3>}	105.7610	0.000	1	103.7480	8.104	2	101.3303	4.699	13	101.7287	3.331	27	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC[6a])	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC[6a]){2|C<3>}	101.1860	0.000	1	101.1860	0.000	1	101.3303	4.699	13	101.7287	3.331	27	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC[6a])	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC[6a]){1|H<1>,1|I<1>}	101.5275	0.275	2	101.5275	0.076	2	101.3303	4.699	13	101.7287	3.331	27	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a]-3:N[5a]-2:S-2:	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(SC[6a])	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(SC[6a]){1|H<1>,1|I<1>}	100.8505	0.330	4	100.8505	0.109	4	101.3303	4.699	13	101.7287	3.331	27	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(SC[6a])	S(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(SC[6a]){1|B<4>,1|S<2>,2|C<3>}	102.7090	1.850	2	102.7090	3.422	2	102.7090	3.422	2	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]){1|H<1>,2|C<3>}	100.0770	0.000	1	100.0770	0.000	1	103.1708	2.082	28	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]){1|C<4>,1|H<1>,2|C<3>}	104.8550	0.000	1	104.8550	0.000	1	103.1708	2.082	28	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC[6a]){5|C<3>}	102.0910	0.000	1	102.0910	0.000	1	103.1708	2.082	28	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]){3|C<3>}	104.8350	1.534	2	104.8350	2.354	2	103.1708	2.082	28	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]){1|H<1>,1|S<4>,4|C<3>}	102.0130	0.793	3	102.0130	0.629	3	103.1708	2.082	28	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){1|H<1>,1|S<4>,2|C<3>}	102.5174	1.036	9	102.5405	0.958	10	103.1708	2.082	28	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){2|C<3>,2|H<1>}	102.7480	0.000	1	102.5405	0.958	10	103.1708	2.082	28	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){2|C<3>,2|H<1>}	105.6200	0.000	1	103.7971	0.963	7	103.1708	2.082	28	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){1|C<3>,1|C<4>,2|N<2>}	102.7760	0.000	1	103.7971	0.963	7	103.1708	2.082	28	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){1|C<3>,1|N<2>,2|H<1>}	103.9140	0.182	2	103.7971	0.963	7	103.1708	2.082	28	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){1|C<4>,1|H<1>,2|C<3>}	103.7620	0.000	1	103.7971	0.963	7	103.1708	2.082	28	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){2|C<3>,2|H<1>}	103.2970	0.922	2	103.7971	0.963	7	103.1708	2.082	28	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]){1|C<4>,1|H<1>,2|C<3>}	105.2270	0.000	1	105.2270	0.000	1	103.1708	2.082	28	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SC[6a]){2|C<3>,2|H<1>}	103.7170	0.000	1	103.7170	0.000	1	103.1708	2.082	28	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a]){1|H<1>,2|C<3>}	105.1220	0.000	1	105.1220	0.000	1	103.1708	2.082	28	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SC[6a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SC[6a]){1|B<4>,1|C<3>}	104.8075	0.196	2	104.8075	0.038	2	103.8351	0.999	16	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]){1|C<3>,1|C<4>}	103.9440	0.000	1	103.9440	0.000	1	103.8351	0.999	16	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]){1|S<4>,3|C<3>}	103.1020	0.000	1	103.1020	0.000	1	103.8351	0.999	16	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(SC[6a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(SC[6a]){4|C<3>}	103.9270	0.000	1	103.9270	0.000	1	103.8351	0.999	16	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6a]){3|C<3>}	103.1737	0.924	4	103.1737	0.854	4	103.8351	0.999	16	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a]){1|H<1>,2|C<3>}	106.1420	0.000	1	104.9365	2.906	2	103.8351	0.999	16	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a]){1|S<4>,2|C<3>}	103.7310	0.000	1	104.9365	2.906	2	103.8351	0.999	16	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(SC[6a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(SC[6a]){3|C<3>}	104.8570	0.000	1	104.8570	0.000	1	103.8351	0.999	16	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,1|F<1>,1|H<1>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a]){3|C<3>}	103.6360	0.000	1	103.6360	0.000	1	103.8351	0.999	16	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]){1|C<3>,1|H<1>}	102.6400	0.000	1	103.2373	0.351	3	103.8351	0.999	16	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]){1|C<4>,1|H<1>}	103.8250	0.000	1	103.2373	0.351	3	103.8351	0.999	16	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|Cl<1>,1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]){1|C<3>,1|H<1>}	103.2470	0.000	1	103.2373	0.351	3	103.8351	0.999	16	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:N[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(SC[6a])	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(SC[6a]){2|C<3>}	101.4500	0.000	1	101.4500	0.000	1	101.4443	0.011	3	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:N[5a]-3:S-2:	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SC[6a])	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|Cl<1>,1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SC[6a]){1|C<4>}	101.4415	0.151	2	101.4415	0.023	2	101.4443	0.011	3	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a,6]-3:C[5a]-3:S-2:	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a])	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a]){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	101.7735	0.383	2	102.3033	2.617	4	101.8979	2.125	7	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a,6]-3:C[5a]-3:S-2:	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a])	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a]){1|C<3>,1|N<3>,1|S<2>,2|F<1>}	102.8330	2.565	2	102.3033	2.617	4	101.8979	2.125	7	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a,6]-3:C[5a]-3:S-2:	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a])	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a]){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	101.3574	1.297	3	101.3574	1.683	3	101.8979	2.125	7	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a])	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]){1|H<1>,3|C<3>}	103.0960	0.000	1	103.0960	0.000	1	102.7084	1.103	5	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	727	0:SP2_SP2_SP2	S	C[6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a,6a]-3:C[5a]-3:S-2:	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a])	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]){1|H<1>,4|C<3>}	102.6115	1.187	4	102.6115	1.408	4	102.7084	1.103	5	103.0610	1.998	61	102.5679	3.010	104	102.5679	3.010	104
909	643	730	0:SP2_SP2_SP2	S	C[6a]	As	3:3:	3:2:2:	2:2:4:	C[6a]-3:As-3:	C[6a]-3:N[6a]-2:S-2:	S-2:S-2:C-4:	S(C[6a]C[6a]N[6a])(AsCS)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SAs)	As(SC[6a])2(CAsHH)	S(C[6a]C[6a]N[6a])(AsCS)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SAs){1|C<3>,2|H<1>}	As(SC[6a])2(CAsHH)	96.8986	2.285	4	96.8986	5.222	4	96.8986	5.222	4	96.8986	5.222	4	96.8066	5.140	6	96.8066	5.140	6
909	643	730	0:SP2_SP2_SP2	S	C[6a]	As	3:3:	3:3:2:	3:3:2:	C[6a]-3:As-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S(C[6a]C[6a]2)(AsC[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SAs)	As(C[6a]C[6a]2)2(SC[6a])	S(C[6a]C[6a]2)(AsC[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SAs){1|C<3>,2|H<1>}	As(C[6a]C[6a]2)2(SC[6a])	96.6226	3.152	2	96.6226	9.932	2	96.6226	9.932	2	96.6226	9.932	2	96.8066	5.140	6	96.8066	5.140	6
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	2:3:2:	3:3:2:	C[6a]-3:C[6]-3:	N[6a]-2:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6]C[6]2)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(SC[6])	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a])	S(C[6a]C[6a]N[6a])(C[6]C[6]2)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(SC[6]){1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a]){1|O<1>,2|C<3>}	101.5870	0.000	1	101.5870	0.000	1	101.6955	0.024	2	101.6955	0.024	2	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	2:3:2:	3:3:2:	C[6a]-3:C[6]-3:	N[6a]-2:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6]C[6]2)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(SC[6])	C[6](C[6]C[6]C)(C[6]C[6]O)(SC[6a])	S(C[6a]C[6a]N[6a])(C[6]C[6]2)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(SC[6]){1|H<1>,2|C<3>}	C[6](C[6]C[6]C)(C[6]C[6]O)(SC[6a]){1|C<4>,4|H<1>}	101.8040	0.000	1	101.8040	0.000	1	101.6955	0.024	2	101.6955	0.024	2	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:2:2:	3:2:2:	C[6a]-3:C[6]-3:	C[6a]-3:N[6a]-2:S-2:	C[6]-3:N[6]-2:S-2:	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6])	C[6](C[6]N[6]H)(N[6]C[6])(SC[6a])	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6]){1|C<3>,1|H<1>}	C[6](C[6]N[6]H)(N[6]C[6])(SC[6a]){1|Fe<6>,1|C<3>,1|H<1>}	102.1210	0.000	1	102.1210	0.000	1	102.1210	0.000	1	102.1210	0.000	1	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:N[6a]-2:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6]C[6]2)	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(SC[6])	C[6](C[6]C[6]C)2(SC[6a])	S(C[6a]C[6a]N[6a])(C[6]C[6]2)	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(SC[6]){1|C<2>,1|C<3>}	C[6](C[6]C[6]C)2(SC[6a]){1|C<2>}	103.0615	1.056	2	103.0615	1.115	2	103.0615	1.115	2	103.3677	0.838	3	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:N[6a]-2:S-2:	C[6]-3:N[6]-3:S-2:	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])	C[6a](C[6a]N[6a]N)(N[6a]C[6a])(SC[6])	C[6](C[6]C[6]H)(N[6]C[6]C)(SC[6a])	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])	C[6a](C[6a]N[6a]N)(N[6a]C[6a])(SC[6]){1|C<3>,1|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]C)(SC[6a]){1|C<3>,1|H<1>,1|N<3>}	103.9800	0.000	1	103.9800	0.000	1	103.9800	0.000	1	103.3677	0.838	3	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	2:3:2:	C[6]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[6]-2:C[6]-3:S-2:	S(C[6]C[6]N[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](N[6]C[5,6])(C[6]C[6]H)(SC[6a])	S(C[6]C[6]N[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](N[6]C[5,6])(C[6]C[6]H)(SC[6a]){2|C<4>,2|H<1>}	101.5640	0.000	1	101.5640	0.000	1	101.5640	0.000	1	101.5640	0.000	1	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:2:2:	C[6]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[6,6a]-3:N[6]-2:S-2:	S(C[6]C[6,6a]N[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(SC[6a])	S(C[6]C[6,6a]N[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(SC[6a]){1|C<4>,2|C<3>,3|H<1>}	103.3790	0.000	1	103.3790	0.000	1	103.3790	0.000	1	103.3790	0.000	1	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6]-3:C[5a,6]-3:S-2:	S(C[6]C[5a,6]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[5a,6]N[5a,6]C[5a])2(SC[6a])	S(C[6]C[5a,6]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](C[5a,6]N[5a,6]C[5a])2(SC[6a]){1|B<4>,2|H<1>,4|C<3>}	105.0453	1.655	3	105.0453	2.740	3	105.0453	2.740	3	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6]-3:S-2:	S(C[6]C[6,6a]C[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(SC[6a])	S(C[6]C[6,6a]C[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(SC[6a]){1|H<1>,1|O<1>,3|C<3>}	104.3140	0.736	3	104.3140	0.542	3	104.3140	0.542	3	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:N[6]-3:S-2:	S(C[6]C[6]N[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6])	C[6](C[6]C[6]C)(N[6]C[6]H)(SC[6a])	S(C[6]C[6]N[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6]C)(N[6]C[6]H)(SC[6a]){1|H<1>,1|N<3>,2|C<3>}	103.3950	0.000	1	103.3950	0.000	1	103.3950	0.000	1	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a,6]-3:C[6]-3:S-2:	S(C[6]N[5a,6]C[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)(SC[6a])	S(C[6]N[5a,6]C[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)(SC[6a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	102.0820	1.137	2	102.0820	1.293	2	102.0820	1.293	2	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[5,6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[5,6a]C[6a])(C[6]C[6]2)	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(SC[6])	C[6](C[6]C[5,6]O)(C[6]C[6]H)(SC[6a])	S(C[6a]C[5,6a]C[6a])(C[6]C[6]2)	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(SC[6]){1|C<3>,3|C<4>}	C[6](C[6]C[5,6]O)(C[6]C[6]H)(SC[6a]){1|C<3>,1|O<2>,2|C<4>}	101.1070	0.000	1	101.1070	0.000	1	101.1070	0.000	1	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6,6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6,6a]C[6a])(C[6]C[6]2)	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6])	C[6](C[6]C[6,6]O)(C[6]C[6]H)(SC[6a])	S(C[6a]C[6,6a]C[6a])(C[6]C[6]2)	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6]){1|C<3>,1|S<2>,2|C<4>}	C[6](C[6]C[6,6]O)(C[6]C[6]H)(SC[6a]){1|C<3>,1|S<2>,2|C<4>}	100.2080	0.000	1	100.2080	0.000	1	100.2080	0.000	1	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6])	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6]){1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a]){1|O<1>,2|C<3>}	103.6810	0.000	1	103.6810	0.000	1	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6])	C[6](C[6]C[6]C)(C[6]C[6]O)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6]){1|H<1>,2|C<3>}	C[6](C[6]C[6]C)(C[6]C[6]O)(SC[6a]){1|C<4>,4|H<1>}	104.1505	0.527	2	104.1505	0.278	2	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[6])	C[6](C[6]C[6]C)(C[6]C[6]O)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6]C)(C[6]C[6]O)(SC[6a]){1|C<4>,4|H<1>}	102.5700	0.160	2	102.5700	0.026	2	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6])	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a]){1|O<1>,2|C<3>}	101.2483	1.037	4	101.2483	1.075	4	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6])	C[6](C[6]C[6]C)(C[6]C[6]O)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6]C)(C[6]C[6]O)(SC[6a]){1|C<4>,4|H<1>}	103.2640	0.393	2	103.2640	0.155	2	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6])	C[6](C[6]C[6]H)2(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6]H)2(SC[6a]){1|N<3>,2|H<1>}	105.5030	0.000	1	105.5030	0.000	1	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6])	C[6](C[6]C[6]C)(C[6]C[6]O)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6]C)(C[6]C[6]O)(SC[6a]){1|C<4>,4|H<1>}	102.6135	0.169	2	102.6135	0.029	2	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6])	C[6](C[6]C[6]O)(C[6]N[6]O)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6]O)(C[6]N[6]O)(SC[6a]){1|C<4>,3|H<1>}	104.3400	0.000	1	104.3400	0.000	1	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6])	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a]){1|O<1>,2|C<3>}	101.3870	0.440	2	101.3870	0.193	2	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6])	C[6](C[6]C[6]H)(C[6]C[6]O)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]){1|C<3>,1|C<4>,1|S<2>}	C[6](C[6]C[6]H)(C[6]C[6]O)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	103.7890	3.153	4	103.7890	9.942	4	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a]){1|O<1>,2|C<3>}	102.9679	2.773	6	102.9679	7.692	6	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(SC[6a]){1|O<1>,2|C<3>}	101.7647	0.314	3	101.7647	0.098	3	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[6]C[6,6a]O)(C[6]C[6]N[5])(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6,6a]O)(C[6]C[6]N[5])(SC[6a]){1|O<1>,2|C<3>,2|C<4>}	108.1790	0.000	1	108.1790	0.000	1	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[6]C[6,6a]O)(C[6]C[6]S)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6,6a]O)(C[6]C[6]S)(SC[6a]){1|O<1>,2|C<3>}	103.6460	1.971	2	103.6460	3.886	2	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[6]C[6,6a]O)(C[6]S[6]S)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6,6a]O)(C[6]S[6]S)(SC[6a]){2|C<3>,2|O<1>}	101.5150	0.000	1	101.5150	0.000	1	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[6]C[6]H)(C[6]N[6]H)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6]H)(C[6]N[6]H)(SC[6a]){1|Zn<4>,1|C<3>,1|H<1>}	104.9260	5.982	2	104.9260	35.786	2	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[6]C[6]H)2(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6]H)2(SC[6a]){1|C<3>,2|H<1>}	102.1495	1.467	2	102.9360	0.999	6	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[6]C[6]H)2(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|N<2>,2|H<1>}	C[6](C[6]C[6]H)2(SC[6a]){1|N<3>,2|H<1>}	103.3293	0.574	4	102.9360	0.999	6	103.0762	4.650	42	103.1349	4.399	53	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:4:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-4:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[6]C[5,6]C[6a])(C[6]C[6]HH)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[5,6]C[6a])(C[6]C[6]HH)(SC[6a]){1|H<1>,1|N<3>,1|O<2>,2|C<3>,2|C<4>}	102.8300	0.000	1	102.8300	0.000	1	101.8763	0.719	3	101.8763	0.719	3	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	3:4:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6]-4:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[6]C[6,6]C[6a])(C[6]O[6]HH)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6,6]C[6a])(C[6]O[6]HH)(SC[6a]){1|H<1>,2|C<3>,2|C<4>}	101.3995	0.272	2	101.3995	0.074	2	101.8763	0.719	3	101.8763	0.719	3	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	4:2:2:	C[6]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-4:N[6]-2:S-2:	S(C[6]C[6]N[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[6]C[6a]2C[6])(N[6]C[6,6a])(SC[6a])	S(C[6]C[6]N[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6a]2C[6])(N[6]C[6,6a])(SC[6a]){1|O<1>,6|C<3>}	101.5610	0.000	1	101.5610	0.000	1	101.5610	0.000	1	101.5610	0.000	1	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	4:3:2:	C[6]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5,6]-4:C[6]-3:S-2:	S(C[6]C[5,6]C[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(SC[6a])	S(C[6]C[5,6]C[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(SC[6a]){1|O<1>,2|C<4>,4|H<1>}	103.9170	0.000	1	103.9170	0.000	1	103.9170	0.000	1	103.6612	5.205	8	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	4:3:2:	C[6]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	S[6]-4:C[6]-3:S-2:	S(C[6]C[6]S[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](S[6]C[6,6a]OO)(C[6]C[6]S)(SC[6a])	S(C[6]C[6]S[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](S[6]C[6,6a]OO)(C[6]C[6]S)(SC[6a]){1|O<1>,2|C<3>}	103.5110	0.000	1	103.5110	0.000	1	103.5110	0.000	1	103.6612	5.205	8	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	4:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-4:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6])	C[6](C[6]C[6]TiO)(C[6]C[6]H)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]){1|C<3>,1|C<4>,1|S<2>}	C[6](C[6]C[6]TiO)(C[6]C[6]H)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	104.7338	2.713	4	104.7338	7.360	4	103.6437	7.269	6	103.6612	5.205	8	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	4:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-4:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[6]C[6]CH)(C[6]N[6]H)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(C[6]N[6]H)(SC[6a]){1|C<4>,1|S<4>,2|H<1>}	101.4030	0.000	1	101.4030	0.000	1	103.6437	7.269	6	103.6612	5.205	8	103.0574	3.961	73	103.0574	3.961	73
909	643	762	0:SP2_SP2_SP2	S	C[6a]	C[6]	3:3:	3:3:2:	4:3:2:	C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-4:C[6]-3:S-2:	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6])	C[6](C[6]C[6]HH)(C[6]N[6]H)(SC[6a])	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(C[6]N[6]H)(SC[6a]){1|C<4>,1|S<4>,2|H<1>}	101.5240	0.000	1	101.5240	0.000	1	103.6437	7.269	6	103.6612	5.205	8	103.0574	3.961	73	103.0574	3.961	73
909	643	770	0:SP2_SP2_SP2	S	C[6a]	B	3:3:	3:3:2:	2:2:2:	C[6a]-3:B-3:	C[6a]-3:C[6a]-3:S-2:	S-2:S-2:S-2:	S(C[6a]C[6a]2)(BSS)	C[6a](C[6a]C[6a]H)2(SB)	B(SC[6a])3	S(C[6a]C[6a]2)(BSS)	C[6a](C[6a]C[6a]H)2(SB){1|C<3>,2|H<1>}	B(SC[6a])3	103.2487	1.183	3	103.2487	1.400	3	103.2487	1.400	3	103.2487	1.400	3	103.1580	0.966	4	103.1580	0.966	4
909	643	770	0:SP2_SP2_SP2	S	C[6a]	B	3:3:	3:3:2:	2:3:1:	C[6a]-3:B-3:	C[6a]-3:C[6a]-3:S-2:	S-2:N-3:H-1:	S(C[6a]C[6a]2)(BHN)	C[6a](C[6a]C[6a]H)2(SB)	B(SC[6a])(NCC)(H)	S(C[6a]C[6a]2)(BHN)	C[6a](C[6a]C[6a]H)2(SB){1|C<3>,2|H<1>}	B(SC[6a])(NCC)(H)	102.8860	0.000	1	102.8860	0.000	1	102.8860	0.000	1	102.8860	0.000	1	103.1580	0.966	4	103.1580	0.966	4
909	643	778	0:SP2_SP2_SPD5	S	C[6a]	C[3x3,4,3x5,14x6]	5:3:	2:3:2:	6:6:6:6:2:	C[3x3,4,3x5,14x6]-5:C[6a]-3:	S-2:C[6a]-3:N[6a]-2:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:S-2:	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]N[6a])	C[6a](SC[3x3,4,3x5,14x6])(C[6a]C[6a]H)(N[6a]C[6a])	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]Br)(B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(SC[6a])	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]N[6a])	C[6a](SC[3x3,4,3x5,14x6])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,2|H<1>}	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]Br)(B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(SC[6a]){1|B<6>,1|C<4>,5|H<1>}	105.7270	0.000	1	105.7270	0.000	1	106.2850	2.089	3	106.2850	2.089	3	105.7985	2.339	4	105.7985	2.339	4
909	643	778	0:SP2_SP2_SPD5	S	C[6a]	C[3x3,4,3x5,14x6]	5:3:	2:3:2:	6:6:6:6:2:	C[3x3,4,3x5,14x6]-5:C[6a]-3:	S-2:C[6a]-3:N[6a]-2:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:S-2:	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]N[6a])	C[6a](SC[3x3,4,3x5,14x6])(C[6a]C[6a]H)(N[6a]C[6a])	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)(B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]O)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(SC[6a])	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]N[6a])	C[6a](SC[3x3,4,3x5,14x6])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,2|H<1>}	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)(B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]O)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(SC[6a]){1|B<6>,1|C<4>,5|H<1>}	105.2020	0.000	1	106.5640	3.710	2	106.2850	2.089	3	106.2850	2.089	3	105.7985	2.339	4	105.7985	2.339	4
909	643	778	0:SP2_SP2_SPD5	S	C[6a]	C[3x3,4,3x5,14x6]	5:3:	2:3:2:	6:6:6:6:2:	C[3x3,4,3x5,14x6]-5:C[6a]-3:	S-2:C[6a]-3:N[6a]-2:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:S-2:	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]N[6a])	C[6a](SC[3x3,4,3x5,14x6])(C[6a]C[6a]H)(N[6a]C[6a])	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)(B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]O)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(SC[6a])	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]N[6a])	C[6a](SC[3x3,4,3x5,14x6])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,2|H<1>}	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)(B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]O)(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(SC[6a]){1|Si<4>,1|B<6>,5|H<1>}	107.9260	0.000	1	106.5640	3.710	2	106.2850	2.089	3	106.2850	2.089	3	105.7985	2.339	4	105.7985	2.339	4
909	643	778	0:SP2_SP2_SPD5	S	C[6a]	C[3x3,4,3x5,14x6]	5:3:	2:3:3:	6:6:6:6:2:	C[3x3,4,3x5,14x6]-5:C[6a]-3:	S-2:C[6a]-3:C[6a]-3:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:S-2:	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]2)	C[6a](SC[3x3,4,3x5,14x6])(C[6a]C[6a]H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(SC[6a])	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]2)	C[6a](SC[3x3,4,3x5,14x6])(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(SC[6a]){1|B<6>,1|C<4>,5|H<1>}	104.3390	0.000	1	104.3390	0.000	1	104.3390	0.000	1	104.3390	0.000	1	105.7985	2.339	4	105.7985	2.339	4
909	643	790	0:SP2_SP-NON_SP2	S	C[6a]	Cl	3:1:	2:3:2:	2:	C[6a]-3:Cl-1:	N[6a]-2:C[6a]-3:S-2:	S-2:	S(C[6a]C[6a]N[6a])(Cl)	C[6a](N[6a]C[5a,6a])(C[6a]N[6a]N)(SCl)	Cl(SC[6a])	S(C[6a]C[6a]N[6a])(Cl)	C[6a](N[6a]C[5a,6a])(C[6a]N[6a]N)(SCl){1|C<3>,1|N<2>}	Cl(SC[6a])	101.0550	0.000	1	101.0550	0.000	1	101.0550	0.000	1	101.0550	0.000	1	101.0550	0.000	1	101.0550	0.000	1
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:2:2:	3:3:2:	C[6a]-3:C[5]-3:	C[6a]-3:N[6a]-2:S-2:	N[5]-3:N[5]-3:S-2:	S(C[6a]C[6a]N[6a])(C[5]N[5]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5])	C[5](N[5]C[5]C)(N[5]C[5]H)(SC[6a])	S(C[6a]C[6a]N[6a])(C[5]N[5]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5]){1|C<3>,1|H<1>,1|S<2>}	C[5](N[5]C[5]C)(N[5]C[5]H)(SC[6a]){2|H<1>}	100.9005	0.384	2	100.9005	0.147	2	100.9005	0.147	2	100.9005	0.147	2	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	2:2:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5]-2:O[5]-2:S-2:	S(C[5]N[5]O[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](N[5]C[5])(O[5]C[5])(SC[6a])	S(C[5]N[5]O[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](N[5]C[5])(O[5]C[5])(SC[6a]){1|C<3>,1|S<4>,2|H<1>}	100.3580	0.000	1	100.3580	0.000	1	100.3580	0.000	1	100.3580	0.000	1	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	2:3:2:	C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:S-2:	N[5]-2:N[5]-3:S-2:	S(C[6a]C[6a]2)(C[5]N[5]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](N[5]C[5,5,6])(N[5]C[5,6]H)(SC[6a])	S(C[6a]C[6a]2)(C[5]N[5]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](N[5]C[5,5,6])(N[5]C[5,6]H)(SC[6a]){1|C<4>,1|H<1>,2|N<3>}	103.2480	0.000	2	103.2480	0.000	2	103.2480	0.000	2	103.2480	0.000	2	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:N[5]-2:S-2:	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]C[5]C)(N[5]C[5])(SC[6a])	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5])(SC[6a]){1|C<3>,1|C<4>,1|N<3>}	105.1960	0.000	1	103.7408	4.737	4	103.7408	4.737	4	102.4051	2.434	46	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:N[5]-2:S-2:	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]C[5]C)(N[5]C[5])(SC[6a])	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|Cl<1>,1|C<3>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5])(SC[6a]){1|C<3>,1|C<4>,1|N<3>}	103.2557	2.386	3	103.7408	4.737	4	103.7408	4.737	4	102.4051	2.434	46	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5])	C[5](C[5]S[5]S)(S[5]C[5])(SC[6a])	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]S[5]S)(S[5]C[5])(SC[6a]){1|C<3>}	102.6615	1.213	2	102.6615	1.471	2	102.2635	2.179	41	102.4051	2.434	46	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]C[6a]N[5])(S[5]C[5])(SC[6a])	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5])(S[5]C[5])(SC[6a]){1|C<4>,1|N<2>,2|C<3>}	102.4530	0.000	1	102.4530	0.000	1	102.2635	2.179	41	102.4051	2.434	46	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]S[5]S)(S[5]C[5])(SC[6a])	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]S[5]S)(S[5]C[5])(SC[6a]){1|C<3>}	101.2600	5.118	2	102.2375	2.306	38	102.2635	2.179	41	102.4051	2.434	46	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]S[5]S)(S[5]C[5])(SC[6a])	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5]S[5]S)(S[5]C[5])(SC[6a]){1|C<3>}	102.8000	1.646	4	102.2375	2.306	38	102.2635	2.179	41	102.4051	2.434	46	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]S[5]S)(S[5]C[5])(SC[6a])	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]S[5]S)(S[5]C[5])(SC[6a]){1|C<3>}	102.2261	1.237	28	102.2375	2.306	38	102.2635	2.179	41	102.4051	2.434	46	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:S[5]-2:S-2:	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]S[5]S)(S[5]C[5])(SC[6a])	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|N<2>,2|H<1>}	C[5](C[5]S[5]S)(S[5]C[5])(SC[6a]){1|C<3>}	102.2440	1.476	4	102.2375	2.306	38	102.2635	2.179	41	102.4051	2.434	46	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:S-2:	N[5]-3:N[5]-2:S-2:	S(C[6a]C[6a]2)(C[5]N[5]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](N[5]C[5]C)(N[5]C[5])(SC[6a])	S(C[6a]C[6a]2)(C[5]N[5]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](N[5]C[5]C)(N[5]C[5])(SC[6a]){1|C<4>}	102.8670	0.000	1	102.8670	0.000	1	102.8670	0.000	1	102.4051	2.434	46	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5,5a]-3:C[5,6a]-3:S-2:	S(C[5]C[5,5a]C[5,6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(SC[6a])	S(C[5]C[5,5a]C[5,6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(SC[6a]){1|H<1>,5|C<3>}	101.6020	0.000	1	101.6020	0.000	1	101.6020	0.000	1	102.8336	2.800	21	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5,6a]-3:C[5]-3:S-2:	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(SC[6a])	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(SC[6a]){2|C<3>,3|H<1>}	103.5910	0.000	1	103.5910	0.000	1	104.4285	1.403	2	102.8336	2.800	21	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5,6a]-3:C[5]-3:S-2:	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S)(SC[6a])	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S)(SC[6a]){1|H<1>,1|O<1>,2|C<3>}	105.2660	0.000	1	105.2660	0.000	1	104.4285	1.403	2	102.8336	2.800	21	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:N[5]-3:S-2:	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]N[5]H)(N[5]C[5]C)(SC[6a])	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]N[5]H)(N[5]C[5]C)(SC[6a]){1|Ir<6>,1|C<4>}	102.2780	0.000	1	102.2780	0.000	1	102.6206	3.342	8	102.8336	2.800	21	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:N[5]-3:S-2:	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]N[5]Pd)(N[5]C[5]C)(SC[6a])	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]N[5]Pd)(N[5]C[5]C)(SC[6a]){1|C<4>,1|H<1>}	105.2960	0.000	1	105.2960	0.000	1	102.6206	3.342	8	102.8336	2.800	21	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:N[5]-3:S-2:	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]N[5]S)(N[5]C[5]C)(SC[6a])	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]N[5]S)(N[5]C[5]C)(SC[6a]){1|C<4>,1|S<1>}	103.3285	0.209	2	102.2319	3.043	6	102.6206	3.342	8	102.8336	2.800	21	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:N[5]-3:S-2:	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]N[5]S)(N[5]C[5]C)(SC[6a])	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]N[5]S)(N[5]C[5]C)(SC[6a]){1|Mo<6>,1|C<4>}	101.6740	0.303	2	102.2319	3.043	6	102.6206	3.342	8	102.8336	2.800	21	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:N[5]-3:S-2:	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]N[5]S)(N[5]C[5]C)(SC[6a])	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]N[5]S)(N[5]C[5]C)(SC[6a]){1|Pd<4>,1|C<4>}	101.6930	3.387	2	102.2319	3.043	6	102.6206	3.342	8	102.8336	2.800	21	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:C[5]-3:S-2:	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]C[5,5]C[6a])(C[5]C[5]O)(SC[6a])	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]C[5,5]C[6a])(C[5]C[5]O)(SC[6a]){1|C<4>,2|H<1>,3|C<3>}	101.0570	1.382	2	101.0570	1.909	2	102.6992	2.895	9	102.8336	2.800	21	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:C[5]-3:S-2:	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(SC[6a])	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(SC[6a]){4|C<3>}	103.8757	1.379	3	103.8757	1.902	3	102.6992	2.895	9	102.8336	2.800	21	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:C[5]-3:S-2:	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]C[5,6a]O)(C[5]C[5,6a]S)(SC[6a])	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]C[5,6a]O)(C[5]C[5,6a]S)(SC[6a]){2|C<3>}	102.0250	0.000	1	102.0250	0.000	1	102.6992	2.895	9	102.8336	2.800	21	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:C[5]-3:S-2:	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]C[5]C)(C[5]O[5]C)(SC[6a])	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]C[5]C)(C[5]O[5]C)(SC[6a]){2|C<4>}	102.6360	2.670	2	102.6360	7.129	2	102.6992	2.895	9	102.8336	2.800	21	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:C[5]-3:S-2:	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]N[5]C)(C[5]N[5]O)(SC[6a])	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]N[5]C)(C[5]N[5]O)(SC[6a]){1|C<3>}	103.2550	0.000	1	103.2550	0.000	1	102.6992	2.895	9	102.8336	2.800	21	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:S-2:	N[5]-3:N[5]-3:S-2:	S(C[6a]C[6a]2)(C[5]N[5]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](N[5]C[5]C)2(SC[6a])	S(C[6a]C[6a]2)(C[5]N[5]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](N[5]C[5]C)2(SC[6a]){1|H<1>,1|I<1>}	103.7880	0.000	1	103.7880	0.000	1	103.7880	0.000	1	102.8336	2.800	21	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	3:4:2:	C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:C[5]-4:S-2:	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(SC[6a])	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(SC[6a]){1|H<1>,1|S<4>,3|C<3>}	102.3030	0.000	1	102.3030	0.000	1	102.3030	0.000	1	102.3030	0.000	1	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	4:2:2:	C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-4:N[5]-2:S-2:	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]C[5,6a]CS)(N[5]C[5,6a])(SC[6a])	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CS)(N[5]C[5,6a])(SC[6a]){2|C<3>}	102.4690	0.000	1	102.4690	0.000	1	102.4690	0.000	1	102.4690	0.000	1	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	4:3:2:	C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-4:C[5]-3:S-2:	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]N[5]HO)(C[5]C[5]Br)(SC[6a])	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]N[5]HO)(C[5]C[5]Br)(SC[6a]){1|C<4>,1|O<1>}	105.4610	0.000	1	105.4610	0.000	1	104.3137	2.096	4	104.3137	2.096	4	102.5746	2.576	78	102.5746	2.576	78
909	643	818	0:SP2_SP2_SP2	S	C[6a]	C[5]	3:3:	3:3:2:	4:3:2:	C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-4:C[5]-3:S-2:	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5])	C[5](C[5]N[5]HO)(C[5]C[5]Cl)(SC[6a])	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[5](C[5]N[5]HO)(C[5]C[5]Cl)(SC[6a]){1|C<4>,1|O<1>}	103.9313	1.506	3	103.9313	2.267	3	104.3137	2.096	4	104.3137	2.096	4	102.5746	2.576	78	102.5746	2.576	78
909	643	849	0:SP2_SP2_SP3	S	C[6a]	P[6]	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P[6]-4:	C[6a]-3:C[6a]-3:S-2:	N[6]-2:N[6]-2:S-2:N-2:	S(C[6a]C[6a]2)(P[6]N[6]2N)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SP[6])	P[6](N[6]P[6])2(SC[6a])(NC)	S(C[6a]C[6a]2)(P[6]N[6]2N)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SP[6]){1|C<3>,2|H<1>}	P[6](N[6]P[6])2(SC[6a])(NC){4|Cl<1>,1|N<2>}	100.7990	0.000	1	100.7990	0.000	1	100.7990	0.000	1	99.0037	0.913	11	98.9446	0.872	12	98.9446	0.872	12
909	643	849	0:SP2_SP2_SP3	S	C[6a]	P[6]	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P[6]-4:	C[6a]-3:C[6a]-3:S-2:	N[6]-2:N[6]-2:S-2:S-2:	S(C[6a]C[6a]2)(P[6]N[6]2S)	C[6a](C[6a]C[6a]H)2(SP[6])	P[6](N[6]P[6,6])2(SC[6a])2	S(C[6a]C[6a]2)(P[6]N[6]2S)	C[6a](C[6a]C[6a]H)2(SP[6]){1|C<3>,2|H<1>}	P[6](N[6]P[6,6])2(SC[6a])2{1|N<2>,2|N<3>,2|O<2>}	98.8525	0.796	6	98.8242	0.620	10	98.8242	0.620	10	99.0037	0.913	11	98.9446	0.872	12	98.9446	0.872	12
909	643	849	0:SP2_SP2_SP3	S	C[6a]	P[6]	3:4:	3:3:2:	2:2:2:2:	C[6a]-3:P[6]-4:	C[6a]-3:C[6a]-3:S-2:	N[6]-2:N[6]-2:S-2:S-2:	S(C[6a]C[6a]2)(P[6]N[6]2S)	C[6a](C[6a]C[6a]H)2(SP[6])	P[6](N[6]P[6,6])2(SC[6a])2	S(C[6a]C[6a]2)(P[6]N[6]2S)	C[6a](C[6a]C[6a]H)2(SP[6]){1|C<3>,2|H<1>}	P[6](N[6]P[6,6])2(SC[6a])2{1|N<3>,2|N<2>,2|O<2>}	98.7816	0.894	4	98.8242	0.620	10	98.8242	0.620	10	99.0037	0.913	11	98.9446	0.872	12	98.9446	0.872	12
909	643	849	0:SP2_SP2_SP3	S	C[6a]	P[6]	4:3:	3:3:2:	3:2:2:1:	P[6]-4:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[6,6a]-3:O[6]-2:S-2:O-1:	S(P[6]C[6,6a]O[6]O)(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SP[6])	P[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6a])(SC[6a])(O)	S(P[6]C[6,6a]O[6]O)(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SP[6]){1|H<1>,2|C<3>}	P[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6a])(SC[6a])(O){1|H<1>,4|C<3>}	98.2942	0.000	1	98.2942	0.000	1	98.2942	0.000	1	98.2942	0.000	1	98.9446	0.872	12	98.9446	0.872	12
909	643	856	0:SP2_SP2_SP2	S	C[6a]	N[6]	3:3:	3:3:2:	4:4:2:	C[6a]-3:N[6]-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-4:C[6]-4:S-2:	S(C[6a]C[6a]2)(N[6]C[6]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6])	N[6](C[6]C[6]HH)2(SC[6a])	S(C[6a]C[6a]2)(N[6]C[6]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]){1|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(SC[6a]){1|O<2>,4|H<1>}	100.4150	0.000	1	100.4150	0.000	1	100.4150	0.000	1	100.4150	0.000	1	100.4150	0.000	1	100.4150	0.000	1
909	643	872	0:SP2_SP2_SP3	S	C[6a]	Si[3]	4:3:	3:3:2:	3:3:2:2:	Si[3]-4:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[3]-3:C[3]-3:S-2:S-2:	S(Si[3]C[3]2S)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)2(SSi[3])	Si[3](C[3]C[6a]C[3])2(SC[6a])2	S(Si[3]C[3]2S)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)2(SSi[3]){2|H<1>,5|C<3>}	Si[3](C[3]C[6a]C[3])2(SC[6a])2{4|C<3>}	101.4910	0.000	1	101.4910	0.000	1	101.4910	0.000	1	101.4910	0.000	1	101.4910	0.000	1	101.4910	0.000	1
909	643	874	0:SP2_SP2_SP3	S	C[6a]	B[3x6]	4:3:	3:3:2:	3:3:3:2:	B[3x6]-4:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	N[5a,6,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:S-2:	S(B[3x6]N[5a,6,6]3)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SB[3x6])	B[3x6](N[5a,6,6]C[5a,6]2)3(SC[6a])	S(B[3x6]N[5a,6,6]3)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SB[3x6]){1|C<3>,2|H<1>}	B[3x6](N[5a,6,6]C[5a,6]2)3(SC[6a]){3|N<2>,6|C<3>}	99.2091	0.000	1	99.2091	0.000	1	99.2091	0.000	1	99.2091	0.000	1	99.2091	0.000	1	99.2091	0.000	1
909	643	880	0:SP2_SP2_SP3	S	C[6a]	Si	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:Si-4:	C[6a]-3:C[6a]-3:S-2:	S-2:S-2:Br-1:Br-1:	S(C[6a]C[6a]2)(SiBr2S)	C[6a](C[6a]C[6a]2)2(SSi)	Si(SC[6a])2(Br)2	S(C[6a]C[6a]2)(SiBr2S)	C[6a](C[6a]C[6a]2)2(SSi){2|H<1>,5|C<3>}	Si(SC[6a])2(Br)2	110.4400	0.113	2	110.4400	0.013	2	110.4400	0.013	2	108.6598	6.643	4	108.6598	6.643	4	108.6598	6.643	4
909	643	880	0:SP2_SP2_SP3	S	C[6a]	Si	3:4:	3:3:2:	2:2:1:1:	C[6a]-3:Si-4:	C[6a]-3:C[6a]-3:S-2:	S-2:S-2:H-1:H-1:	S(C[6a]C[6a]2)(SiHHS)	C[6a](C[6a]C[6a]2)2(SSi)	Si(SC[6a])2(H)2	S(C[6a]C[6a]2)(SiHHS)	C[6a](C[6a]C[6a]2)2(SSi){2|H<1>,5|C<3>}	Si(SC[6a])2(H)2	106.8795	2.691	2	106.8795	7.239	2	106.8795	7.239	2	108.6598	6.643	4	108.6598	6.643	4	108.6598	6.643	4
909	643	882	0:SP2_SP2_SP3	S	C[6a]	P[4]	3:3:	3:3:2:	3:3:2:	C[6a]-3:P[4]-3:	C[6a]-3:C[6a]-3:S-2:	N[4]-3:N[4]-3:S-2:	S(C[6a]C[6a]2)(P[4]N[4]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SP[4])	P[4](N[4]P[4]C)2(SC[6a])	S(C[6a]C[6a]2)(P[4]N[4]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SP[4]){1|C<3>,2|H<1>}	P[4](N[4]P[4]C)2(SC[6a]){1|S<2>}	101.3293	2.632	4	101.3293	6.930	4	101.3293	6.930	4	101.3293	6.930	4	101.3293	6.930	4	101.3293	6.930	4
909	643	893	0:SP2_SP2_SP2	S	C[6a]	O	3:2:	3:3:2:	2:4:	C[6a]-3:O-2:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:	S(C[6a]C[6a]2)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO)	O(SC[6a])(CH3)	S(C[6a]C[6a]2)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO){1|C<3>,2|H<1>}	O(SC[6a])(CH3)	100.3750	0.000	1	100.3750	0.000	1	100.3750	0.000	1	100.3750	0.000	1	100.2955	0.013	2	100.2955	0.013	2
909	643	893	0:SP2_SP2_SP2	S	C[6a]	O	3:2:	3:3:2:	4:2:	C[6a]-3:O-2:	C[6a]-3:C[6a]-3:S-2:	C[6]-4:S-2:	S(C[6a]C[6a]2)(OC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO)	O(C[6]C[6]2H)(SC[6a])	S(C[6a]C[6a]2)(OC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO){1|C<3>,2|H<1>}	O(C[6]C[6]2H)(SC[6a])	100.2160	0.000	1	100.2160	0.000	1	100.2160	0.000	1	100.2160	0.000	1	100.2955	0.013	2	100.2955	0.013	2
909	643	893	0:SP2_SP2_SP3	S	C[6a]	O	3:2:	3:3:2:	4:2:	C[6a]-3:O-2:	C[6a]-3:C[6a]-3:S-2:	C-4:S-2:	S(C[6a]C[6a]2)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO)	O(CC[3]2H)(SC[6a])	S(C[6a]C[6a]2)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO){1|C<3>,2|H<1>}	O(CC[3]2H)(SC[6a])	100.6750	0.000	1	100.6750	0.000	1	100.6195	0.006	2	100.6195	0.006	2	100.6195	0.006	2	100.6195	0.006	2
909	643	893	0:SP2_SP2_SP3	S	C[6a]	O	3:2:	3:3:2:	4:2:	C[6a]-3:O-2:	C[6a]-3:C[6a]-3:S-2:	C-4:S-2:	S(C[6a]C[6a]2)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO)	O(CC[3]HH)(SC[6a])	S(C[6a]C[6a]2)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO){1|C<3>,2|H<1>}	O(CC[3]HH)(SC[6a])	100.5640	0.000	1	100.5640	0.000	1	100.6195	0.006	2	100.6195	0.006	2	100.6195	0.006	2	100.6195	0.006	2
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	2:2:2:	3:2:	C[6a]-3:S-2:	N[6a]-2:N[6a]-2:S-2:	C[6a]-3:S-2:	S(C[6a]N[6a]2)(SC[6a])	C[6a](N[6a]C[6a])(N[6a]N[6a])(SS)	S(C[6a]N[6a]2)(SC[6a])	S(C[6a]N[6a]2)(SC[6a])	C[6a](N[6a]C[6a])(N[6a]N[6a])(SS){2|C<3>}	S(C[6a]N[6a]2)(SC[6a])	102.6725	0.026	2	102.6725	0.001	2	104.4335	1.503	11	104.4335	1.503	11	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	2:2:2:	3:2:	C[6a]-3:S-2:	N[6a]-2:N[6a]-2:S-2:	C[6a]-3:S-2:	S(C[6a]N[6a]2)(SC[6a])	C[6a](N[6a]C[6a])2(SS)	S(C[6a]N[6a]2)(SC[6a])	S(C[6a]N[6a]2)(SC[6a])	C[6a](N[6a]C[6a])2(SS){1|C<3>,2|H<1>}	S(C[6a]N[6a]2)(SC[6a])	104.6605	0.278	2	104.8249	0.931	9	104.4335	1.503	11	104.4335	1.503	11	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	2:2:2:	3:2:	C[6a]-3:S-2:	N[6a]-2:N[6a]-2:S-2:	C[6a]-3:S-2:	S(C[6a]N[6a]2)(SC[6a])	C[6a](N[6a]C[6a])2(SS)	S(C[6a]N[6a]2)(SC[6a])	S(C[6a]N[6a]2)(SC[6a])	C[6a](N[6a]C[6a])2(SS){1|C<3>,2|N<3>}	S(C[6a]N[6a]2)(SC[6a])	104.6740	1.133	2	104.8249	0.931	9	104.4335	1.503	11	104.4335	1.503	11	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	2:2:2:	3:2:	C[6a]-3:S-2:	N[6a]-2:N[6a]-2:S-2:	C[6a]-3:S-2:	S(C[6a]N[6a]2)(SC[6a])	C[6a](N[6a]C[6a])2(SS)	S(C[6a]N[6a]2)(SC[6a])	S(C[6a]N[6a]2)(SC[6a])	C[6a](N[6a]C[6a])2(SS){1|H<1>,2|C<3>}	S(C[6a]N[6a]2)(SC[6a])	104.8687	1.677	3	104.8249	0.931	9	104.4335	1.503	11	104.4335	1.503	11	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	2:2:2:	3:2:	C[6a]-3:S-2:	N[6a]-2:N[6a]-2:S-2:	C[6a]-3:S-2:	S(C[6a]N[6a]2)(SC[6a])	C[6a](N[6a]C[6a])2(SS)	S(C[6a]N[6a]2)(SC[6a])	S(C[6a]N[6a]2)(SC[6a])	C[6a](N[6a]C[6a])2(SS){3|C<3>}	S(C[6a]N[6a]2)(SC[6a])	105.0745	0.480	2	104.8249	0.931	9	104.4335	1.503	11	104.4335	1.503	11	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:2:2:	2:3:	C[6a]-3:S-2:	C[6a]-3:N[6a]-2:S-2:	S-2:C-3:	S(C[6a]C[6a]N[6a])(SC)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS)	S(SC[6a])(CCN)	S(C[6a]C[6a]N[6a])(SC)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	S(SC[6a])(CCN)	103.8350	0.000	1	103.8350	0.000	1	103.8350	0.000	1	103.8350	0.000	1	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:2:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:N[6a]-2:S-2:	C[5a]-3:S-2:	S(C[6a]C[6a]N[6a])(SC[5a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS)	S(C[5a]N[5a]2)(SC[6a])	S(C[6a]C[6a]N[6a])(SC[5a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	S(C[5a]N[5a]2)(SC[6a])	105.6970	0.000	1	105.6970	0.000	1	105.6970	0.000	1	103.6052	8.360	19	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:2:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:N[6a]-2:S-2:	C[6]-3:S-2:	S(C[6a]C[6a]N[6a])(SC[6])	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SS)	S(C[6]C[6]N[6])(SC[6a])	S(C[6a]C[6a]N[6a])(SC[6])	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	S(C[6]C[6]N[6])(SC[6a])	101.2690	0.000	1	101.2690	0.000	1	101.9885	1.035	2	103.6052	8.360	19	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:2:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:N[6a]-2:S-2:	C[6]-3:S-2:	S(C[6a]C[6a]N[6a])(SC[6])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS)	S(C[6]C[6]N[6])(SC[6a])	S(C[6a]C[6a]N[6a])(SC[6])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	S(C[6]C[6]N[6])(SC[6a])	102.7080	0.000	1	102.7080	0.000	1	101.9885	1.035	2	103.6052	8.360	19	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:2:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SS)	S(C[6a]C[6a]N[6a])(SC[6a])	S(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	S(C[6a]C[6a]N[6a])(SC[6a])	102.7530	0.000	1	102.7530	0.000	1	103.6765	9.317	16	103.6052	8.360	19	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:2:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS)	S(C[6a]C[6a]N[6a])(SC[6a])	S(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	S(C[6a]C[6a]N[6a])(SC[6a])	103.3581	2.838	7	104.2007	4.985	13	103.6765	9.317	16	103.6052	8.360	19	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:2:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS)	S(C[6a]C[6a]N[6a])(SC[6a])	S(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS){1|H<1>,2|C<3>}	S(C[6a]C[6a]N[6a])(SC[6a])	105.1837	0.379	6	104.2007	4.985	13	103.6765	9.317	16	103.6052	8.360	19	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:2:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(SS)	S(C[6a]C[6a]N[6a])(SC[6a])	S(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(SS){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(SC[6a])	106.1240	0.000	1	106.1240	0.000	1	103.6765	9.317	16	103.6052	8.360	19	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:2:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a])(SS)	S(C[6a]C[6a]N[6a])(SC[6a])	S(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	S(C[6a]C[6a]N[6a])(SC[6a])	95.3383	0.000	1	95.3383	0.000	1	103.6765	9.317	16	103.6052	8.360	19	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	2:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S-2:C-2:	S(C[6a]C[6a]2)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	S(SC[6a])(CN)	S(C[6a]C[6a]2)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	S(SC[6a])(CN)	103.4290	0.000	1	103.4290	0.000	1	103.4290	0.000	1	103.6246	0.624	8	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	2:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S-2:S-2:	S(C[6a]C[6a]2)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	S(SC[6a])2	S(C[6a]C[6a]2)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	S(SC[6a])2	103.7606	0.989	5	103.7606	0.978	5	103.6526	0.720	7	103.6246	0.624	8	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	2:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S-2:S-2:	S(C[6a]C[6a]2)(SS)	C[6a](C[6a]C[6a]H)2(SS)	S(SC[6a])(SS)	S(C[6a]C[6a]2)(SS)	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	S(SC[6a])(SS)	103.3825	0.455	2	103.3825	0.207	2	103.6526	0.720	7	103.6246	0.624	8	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	2:4:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:	S(C[6a]C[6a]2)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SS)	S(SC[6a])(CCHH)	S(C[6a]C[6a]2)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SS){1|C<3>,2|H<1>}	S(SC[6a])(CCHH)	103.8340	0.000	1	103.8340	0.000	1	103.8340	0.000	1	103.8340	0.000	1	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[5,6a]-3:C[5,6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[5,6a]2)(SC[6a])	C[6a](C[5,6a]C[5,6a]C[5])2(SS)	S(C[6a]C[5,6a]2)(SC[6a])	S(C[6a]C[5,6a]2)(SC[6a])	C[6a](C[5,6a]C[5,6a]C[5])2(SS){1|C<3>,8|C<4>}	S(C[6a]C[5,6a]2)(SC[6a])	108.3060	0.000	1	108.3060	0.000	1	108.3060	0.000	1	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS)	S(C[6a]C[6a,6a]C[6a])(SC[6a])	S(C[6a]C[6a,6a]C[6a])(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS){1|Cl<1>,1|H<1>,3|C<3>}	S(C[6a]C[6a,6a]C[6a])(SC[6a])	105.6165	0.670	4	105.0758	0.561	10	105.0758	0.561	10	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS)	S(C[6a]C[6a,6a]C[6a])(SC[6a])	S(C[6a]C[6a,6a]C[6a])(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS){1|H<1>,1|S<2>,3|C<3>}	S(C[6a]C[6a,6a]C[6a])(SC[6a])	104.9610	0.584	4	105.0758	0.561	10	105.0758	0.561	10	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a,6a]C[6a])(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS)	S(C[6a]C[6a,6a]C[6a])(SC[6a])	S(C[6a]C[6a,6a]C[6a])(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS){1|Se<2>,1|H<1>,3|C<3>}	S(C[6a]C[6a,6a]C[6a])(SC[6a])	104.2240	0.076	2	105.0758	0.561	10	105.0758	0.561	10	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:S-2:	S(C[6a]C[6a]2)(SC[6])	C[6a](C[6a]C[6a]H)2(SS)	S(C[6]C[6]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6])	C[6a](C[6a]C[6a]H)2(SS){1|N<2>,2|H<1>}	S(C[6]C[6]2)(SC[6a])	105.4710	0.633	3	105.4710	0.401	3	105.4710	0.401	3	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SS){6|C<3>}	S(C[6a]C[6a]2)(SC[6a])	102.0635	0.197	2	102.0635	0.039	2	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]2)2(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]2)2(SS){2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(SC[6a])	102.5530	1.633	6	102.5530	2.666	6	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	105.0316	0.446	9	105.0316	0.198	9	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	105.0461	0.670	75	105.0249	0.457	77	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(SC[6a])	104.2290	0.505	2	105.0249	0.457	77	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)2(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)2(SS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	102.5065	0.855	4	102.5065	0.730	4	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>,2|N<3>}	S(C[6a]C[6a]2)(SC[6a])	100.8755	0.158	2	100.8755	0.025	2	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	105.2875	0.216	2	105.1702	0.035	4	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SS){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a])	105.0530	0.054	2	105.1702	0.035	4	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(SS){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a])	104.9495	1.183	2	104.9495	1.399	2	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Cl)2(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Cl)2(SS){2|Cl<1>,1|C<3>}	S(C[6a]C[6a]2)(SC[6a])	100.3250	0.000	1	100.3250	0.000	1	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]F)2(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]F)2(SS){1|C<3>,2|F<1>}	S(C[6a]C[6a]2)(SC[6a])	102.0570	3.616	6	102.0570	13.072	6	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SC[6a])	105.6480	0.000	1	104.9251	0.953	42	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	104.9275	0.985	40	104.9251	0.953	42	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a])	104.1060	0.000	1	104.9251	0.953	42	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SS){1|C<4>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SC[6a])	104.2190	0.000	1	104.2190	0.000	1	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	105.4170	0.873	2	105.4170	0.761	2	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	104.6118	1.022	4	104.6118	1.045	4	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a])	104.7000	0.611	2	105.2025	1.163	80	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SC[6a])	106.0400	0.000	1	105.2025	1.163	80	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	105.1363	1.155	49	105.2025	1.163	80	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(SC[6a])	105.5754	0.938	7	105.2025	1.163	80	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|N<2>,2|C<3>}	S(C[6a]C[6a]2)(SC[6a])	105.4040	0.000	1	105.2025	1.163	80	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|N<2>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	105.2753	1.066	18	105.2025	1.163	80	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|N<2>,2|N<3>}	S(C[6a]C[6a]2)(SC[6a])	104.8450	0.100	2	105.2025	1.163	80	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SS)	S(C[6a]C[6a]2)(SC[6a])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	106.3475	0.586	2	106.3475	0.344	2	104.8193	1.814	244	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	N-3:S-2:	S(C[6a]C[6a]2)(SN)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(SS)	S(NC[6a]H)(SC[6a])	S(C[6a]C[6a]2)(SN)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(SS){1|C<3>,2|F<1>}	S(NC[6a]H)(SC[6a])	103.0860	0.000	1	103.0860	0.000	1	103.0860	0.000	1	104.8436	1.797	259	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	4:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[5]-4:S-2:	S(C[6a]C[6a]2)(SC[5])	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SS)	S(C[5]C[5]2C)(SC[6a])	S(C[6a]C[6a]2)(SC[5])	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SS){1|H<1>,2|C<3>}	S(C[5]C[5]2C)(SC[6a])	105.3380	0.127	2	105.3380	0.016	2	105.2267	0.045	3	105.2267	0.045	3	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP2	S	C[6a]	S	3:2:	3:3:2:	4:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[5]-4:S-2:	S(C[6a]C[6a]2)(SC[5])	C[6a](C[6a]C[6a]H)2(SS)	S(C[5]C[5]2C)(SC[6a])	S(C[6a]C[6a]2)(SC[5])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	S(C[5]C[5]2C)(SC[6a])	105.0040	0.000	1	105.0040	0.000	1	105.2267	0.045	3	105.2267	0.045	3	104.7156	2.239	302	104.7156	2.239	302
909	643	909	0:SP2_SP2_SP3	S	C[6a]	S	3:2:	3:2:2:	2:4:	C[6a]-3:S-2:	C[6a]-3:N[6a]-2:S-2:	S-2:C-4:	S(C[6a]C[6a]N[6a])(SC)	C[6a](C[6a]C[6a]N)(N[6a]C[6a])(SS)	S(SC[6a])(CCHH)	S(C[6a]C[6a]N[6a])(SC)	C[6a](C[6a]C[6a]N)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	S(SC[6a])(CCHH)	103.5570	0.000	1	103.5570	0.000	1	103.5570	0.000	1	103.5570	0.000	1	104.8606	4.372	7	104.8606	4.372	7
909	643	909	0:SP2_SP2_SP3	S	C[6a]	S	3:2:	3:3:2:	2:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S-2:S-2:	S(C[6a]C[6a]2)(SS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS)	S(SC[6a])2	S(C[6a]C[6a]2)(SS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	S(SC[6a])2	105.1260	0.000	1	105.1260	0.000	1	103.8423	6.127	3	103.8423	6.127	3	104.8606	4.372	7	104.8606	4.372	7
909	643	909	0:SP2_SP2_SP3	S	C[6a]	S	3:2:	3:3:2:	2:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	S-2:S-2:	S(C[6a]C[6a]2)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	S(SC[6a])2	S(C[6a]C[6a]2)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	S(SC[6a])2	103.2005	3.128	2	103.2005	9.781	2	103.8423	6.127	3	103.8423	6.127	3	104.8606	4.372	7	104.8606	4.372	7
909	643	909	0:SP2_SP2_SP3	S	C[6a]	S	3:2:	3:3:2:	3:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	N[5]-3:S-2:	S(C[6a]C[6a]2)(SN[5])	C[6a](C[6a]C[6a]H)2(SS)	S(N[5]C[5]2)(SC[6a])	S(C[6a]C[6a]2)(SN[5])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	S(N[5]C[5]2)(SC[6a])	107.6870	0.000	1	107.6870	0.000	1	107.6870	0.000	1	107.6870	0.000	1	104.8606	4.372	7	104.8606	4.372	7
909	643	909	0:SP2_SP2_SP3	S	C[6a]	S	3:2:	3:3:2:	4:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C-4:S-2:	S(C[6a]C[6a]2)(SC)	C[6a](C[6a]C[6a]H)2(SS)	S(CC[6a]HH)(SC[6a])	S(C[6a]C[6a]2)(SC)	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	S(CC[6a]HH)(SC[6a])	105.5590	0.000	1	105.5590	0.000	1	105.5590	0.000	1	105.6265	0.009	2	104.8606	4.372	7	104.8606	4.372	7
909	643	909	0:SP2_SP2_SP3	S	C[6a]	S	3:2:	3:3:2:	4:2:	C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[5]-4:S-2:	S(C[6a]C[6a]2)(SC[5])	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SS)	S(C[5]C[5]2C)(SC[6a])	S(C[6a]C[6a]2)(SC[5])	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SS){1|H<1>,2|C<3>}	S(C[5]C[5]2C)(SC[6a])	105.6940	0.000	1	105.6940	0.000	1	105.6940	0.000	1	105.6265	0.009	2	104.8606	4.372	7	104.8606	4.372	7
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	2:2:2:	3:2:1:	C[6a]-3:C-3:	N[6a]-2:N[6a]-2:S-2:	N-3:S-2:O-1:	S(C[6a]N[6a]2)(CNO)	C[6a](N[6a]C[6a])2(SC)	C(NC[6a]H)(SC[6a])(O)	S(C[6a]N[6a]2)(CNO)	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|C<4>}	C(NC[6a]H)(SC[6a])(O)	110.9440	0.453	2	110.9440	0.205	2	110.9440	0.205	2	110.9440	0.205	2	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	2:2:2:	3:3:2:	C[6a]-3:C-3:	N[6a]-2:N[6a]-2:S-2:	C[6]-3:C-3:S-2:	S(C[6a]N[6a]2)(CC[6]C)	C[6a](N[6a]C[6a])2(SC)	C(C[6]C[6]2)(CC[6a]H)(SC[6a])	S(C[6a]N[6a]2)(CC[6]C)	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|H<1>}	C(C[6]C[6]2)(CC[6a]H)(SC[6a])	102.6180	0.000	1	102.6180	0.000	1	102.6180	0.000	1	102.0635	0.235	4	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	2:2:2:	3:3:2:	C[6a]-3:C-3:	N[6a]-2:N[6a]-2:S-2:	C[6a]-3:C-3:S-2:	S(C[6a]N[6a]2)(CC[6a]C)	C[6a](N[6a]C[6a])2(SC)	C(C[6a]C[6a]2)(CC[6a]H)(SC[6a])	S(C[6a]N[6a]2)(CC[6a]C)	C[6a](N[6a]C[6a])2(SC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]H)(SC[6a])	101.8787	0.384	3	101.8787	0.148	3	101.8787	0.148	3	102.0635	0.235	4	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:2:2:	2:3:3:	C[6a]-3:C-3:	C[6a]-3:N[6a]-2:S-2:	S-2:N-3:N-3:	S(C[6a]C[6a]N[6a])(CNN)	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(SC)	C(SC[6a])(NHH)2	S(C[6a]C[6a]N[6a])(CNN)	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(SC){1|C<3>,1|H<1>}	C(SC[6a])(NHH)2	100.0874	0.137	2	100.0874	0.019	2	100.0874	0.019	2	100.0874	0.019	2	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:2:2:	3:3:2:	C[6a]-3:C-3:	C[6a]-3:N[6a]-2:S-2:	C[5a]-3:C[5]-3:S-2:	S(C[6a]C[6a]N[6a])(CC[5a]C[5])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(SC[6a])	S(C[6a]C[6a]N[6a])(CC[5a]C[5])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(SC[6a])	104.2532	2.843	4	104.2532	8.082	4	104.2532	8.082	4	103.7004	7.590	5	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:2:2:	3:3:2:	C[6a]-3:C-3:	C[6a]-3:N[6a]-2:S-2:	C[5a]-3:C[5a]-3:S-2:	S(C[6a]C[6a]N[6a])(CC[5a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C(C[5a]C[5a]N[5a])2(SC[6a])	S(C[6a]C[6a]N[6a])(CC[5a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])2(SC[6a])	101.4890	0.000	1	101.4890	0.000	1	101.4890	0.000	1	103.7004	7.590	5	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:1:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:F-1:F-1:	S(C[6a]C[6a]2)(CFF)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC)	C(SC[6a])(F)2	S(C[6a]C[6a]2)(CFF)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC){1|C<3>,2|H<1>}	C(SC[6a])(F)2	92.0646	0.000	1	92.0646	0.000	1	92.0646	0.000	1	92.0646	0.000	1	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:O-2:O-1:	S(C[6a]C[6a]2)(COO)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC)	C(SC[6a])(OC[6])(O)	S(C[6a]C[6a]2)(COO)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC){1|C<3>,2|C<4>,3|H<1>}	C(SC[6a])(OC[6])(O)	99.3713	0.000	1	99.3713	0.000	1	99.3713	0.000	1	99.3713	0.000	1	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:2:2:	C[6a]-3:C-3:	C[5a,6a]-3:C[6a]-3:S-2:	S-2:N-2:S-2:	S(C[6a]C[5a,6a]C[6a])(CNS)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(SC)	C(SC[6a])(NC)(SC)	S(C[6a]C[5a,6a]C[6a])(CNS)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(SC){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(SC[6a])(NC)(SC)	102.8250	0.611	2	102.8250	0.373	2	102.8250	0.373	2	102.8696	1.487	8	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:2:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	N-2:S-2:S-2:	S(C[6a]C[6a]2)(CNS)	C[6a](C[6a]C[6a]H)2(SC)	C(NC[6a])(SC[6a])2	S(C[6a]C[6a]2)(CNS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(NC[6a])(SC[6a])2	102.6060	1.812	2	102.6060	3.282	2	102.6060	3.282	2	102.8696	1.487	8	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:2:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:N-2:S-2:	S(C[6a]C[6a]2)(CNS)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(NC)(SH)	S(C[6a]C[6a]2)(CNS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(NC)(SH)	101.3140	0.000	1	101.3140	0.000	1	101.3140	0.000	1	102.8696	1.487	8	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:2:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:O-2:O-2:	S(C[6a]C[6a]2)(COO)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(OAl)2	S(C[6a]C[6a]2)(COO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(OAl)2	102.2750	0.000	1	102.2750	0.000	1	103.2280	1.816	2	102.8696	1.487	8	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:2:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:O-2:O-2:	S(C[6a]C[6a]2)(COO)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(OSm)2	S(C[6a]C[6a]2)(COO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(OSm)2	104.1810	0.000	1	104.1810	0.000	1	103.2280	1.816	2	102.8696	1.487	8	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:2:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:S-2:S-2:	S(C[6a]C[6a]2)(CSS)	C[6a](C[6a]C[6a]F)2(SC)	C(SC[6a])(SOs)2	S(C[6a]C[6a]2)(CSS)	C[6a](C[6a]C[6a]F)2(SC){1|C<3>,2|F<1>}	C(SC[6a])(SOs)2	104.3250	0.000	1	104.3250	0.000	1	104.3250	0.000	1	102.8696	1.487	8	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	N-2:S-2:N-3:	S(C[6a]C[6a]2)(CNN)	C[6a](C[6a]C[6a]H)2(SC)	C(NC[6a])(SC[6a])(NCC)	S(C[6a]C[6a]2)(CNN)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(NC[6a])(SC[6a])(NCC)	103.9750	0.000	1	103.9750	0.000	1	103.9750	0.000	1	104.2630	0.199	5	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:S-2:C-3:	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])2(CCN)	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])2(CCN)	104.6775	0.161	2	104.6775	0.026	2	104.3350	0.231	4	104.2630	0.199	5	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:S-2:C-3:	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])2(CHN)	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])2(CHN)	103.9925	0.445	2	103.9925	0.198	2	104.3350	0.231	4	104.2630	0.199	5	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-3:Cl-1:	S(C[6a]C[6a]2)(CClC)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCN)(Cl)	S(C[6a]C[6a]2)(CClC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCN)(Cl)	103.1220	0.000	1	103.1220	0.000	1	103.1220	0.000	1	101.1338	4.509	23	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-3:F-1:	S(C[6a]C[6a]2)(CCF)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CFF)(F)	S(C[6a]C[6a]2)(CCF)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CFF)(F)	105.3220	0.000	1	105.3220	0.000	1	105.3220	0.000	1	101.1338	4.509	23	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-3:H-1:	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C(SC[6a])(CCC)(H)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCC)(H)	99.6724	1.172	7	99.6724	1.372	7	100.2081	1.689	10	101.1338	4.509	23	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-3:H-1:	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C(SC[6a])(CCH)(H)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCH)(H)	101.6480	0.235	2	101.6480	0.055	2	100.2081	1.689	10	101.1338	4.509	23	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-3:H-1:	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCS)(H)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCS)(H)	101.0780	0.000	1	101.0780	0.000	1	100.2081	1.689	10	101.1338	4.509	23	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-3:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCH)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCH)(O)	102.5240	2.170	4	102.5240	4.708	4	102.0552	4.630	5	101.1338	4.509	23	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-3:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CNO)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CNO)(O)	100.1800	0.000	1	100.1800	0.000	1	102.0552	4.630	5	101.1338	4.509	23	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:N-3:O-1:	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[3x6]C[6a])(C[6a]C[6a]H)(SC)	C(SC[6a])(NCC)(O)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[3x6]C[6a])(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>,3|C<4>}	C(SC[6a])(NCC)(O)	101.6460	0.000	1	101.6460	0.000	1	100.0573	2.630	5	101.1338	4.509	23	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:N-3:O-1:	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C(SC[6a])(NCC)(O)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	C(SC[6a])(NCC)(O)	99.2865	0.552	2	99.2865	0.304	2	100.0573	2.630	5	101.1338	4.509	23	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:N-3:O-1:	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]C)2(SC)	C(SC[6a])(NCC)(O)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(NCC)(O)	98.2305	0.000	1	98.2305	0.000	1	100.0573	2.630	5	101.1338	4.509	23	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:N-3:O-1:	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(NCC)(O)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(NCC)(O)	101.8370	0.000	1	101.8370	0.000	1	100.0573	2.630	5	101.1338	4.509	23	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:N-3:S-1:	S(C[6a]C[6a]2)(CNS)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(SC)	C(SC[6a])(NCC)(S)	S(C[6a]C[6a]2)(CNS)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(SC){1|C<3>,1|H<1>}	C(SC[6a])(NCC)(S)	104.9890	0.000	1	104.9890	0.000	1	104.9890	0.000	1	101.1338	4.509	23	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-3:S-2:	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CSS)(SAu)	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|H<1>}	C(SC[6a])(CSS)(SAu)	102.1865	1.396	4	102.1865	1.948	4	102.1865	1.948	4	102.8126	3.421	5	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:N-3:N-2:	S(C[6a]C[6a]2)(CNN)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(NCC)(NMo)	S(C[6a]C[6a]2)(CNN)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(NCC)(NMo)	105.3170	0.000	1	105.3170	0.000	1	105.3170	0.000	1	102.8126	3.421	5	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-3:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C(SC[6a])(CCN)(COO)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCN)(COO)	112.4570	0.298	2	112.4570	0.089	2	106.1705	12.050	10	102.6325	14.919	32	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-3:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCC)(CCH)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCC)(CCH)	105.9190	0.000	1	105.9190	0.000	1	106.1705	12.050	10	102.6325	14.919	32	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-3:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCC)(COO)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCC)(COO)	105.1275	1.884	2	105.1275	3.551	2	106.1705	12.050	10	102.6325	14.919	32	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-3:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCH)(CHN)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCH)(CHN)	103.6420	0.000	1	103.6420	0.000	1	106.1705	12.050	10	102.6325	14.919	32	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-3:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCH)(CNO)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCH)(CNO)	104.5310	0.000	1	104.5310	0.000	1	106.1705	12.050	10	102.6325	14.919	32	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-3:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCH)2	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCH)2	104.1980	0.000	1	104.1980	0.000	1	106.1705	12.050	10	102.6325	14.919	32	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-3:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCO)2	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|H<1>}	C(SC[6a])(CCO)2	105.1660	0.000	1	105.1660	0.000	1	106.1705	12.050	10	102.6325	14.919	32	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-3:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCl2)(CCN)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCl2)(CCN)	103.0800	0.000	1	103.0800	0.000	1	106.1705	12.050	10	102.6325	14.919	32	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:N-3:C-3:	S(C[6a]C[6a]2)(CCN)	C[6a](C[6a]C[6a]F)2(SC)	C(SC[6a])(NFeO)(CNS)	S(C[6a]C[6a]2)(CCN)	C[6a](C[6a]C[6a]F)2(SC){1|C<3>,2|F<1>}	C(SC[6a])(NFeO)(CNS)	102.3708	1.881	6	102.3708	3.539	6	101.0243	8.188	22	102.6325	14.919	32	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:3:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:N-3:C-3:	S(C[6a]C[6a]2)(CCN)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(NCoO)(CNS)	S(C[6a]C[6a]2)(CCN)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(NCoO)(CNS)	100.5194	3.047	16	100.5194	9.287	16	101.0243	8.188	22	102.6325	14.919	32	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a,6a]-3:C[6a,6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a,6a]2)(CCO)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC)	C(SC[6a])(CH3)(O)	S(C[6a]C[6a,6a]2)(CCO)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC){2|H<1>,5|C<3>}	C(SC[6a])(CH3)(O)	100.9875	0.586	2	100.9875	0.344	2	100.9875	0.344	2	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a,6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a,6a]C[6a])(CCO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C(SC[6a])(CCHH)(O)	S(C[6a]C[6a,6a]C[6a])(CCO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	C(SC[6a])(CCHH)(O)	100.4870	0.000	1	100.4870	0.000	1	100.4870	0.000	1	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:H-1:	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCCO)(H)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCCO)(H)	100.6240	0.000	1	100.6240	0.000	1	102.0160	3.875	2	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:H-1:	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCHH)(H)	103.4080	0.000	1	103.4080	0.000	1	102.0160	3.875	2	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C(SC[6a])(CH3)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C(SC[6a])(CH3)(O)	102.0932	0.801	5	102.0932	0.641	5	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C(SC[6a])(CCHH)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCHH)(O)	102.1272	1.607	10	102.1272	2.582	10	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C(SC[6a])(CH3)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C(SC[6a])(CH3)(O)	102.1240	0.000	1	102.1240	0.000	1	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC)	C(SC[6a])(CC3)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C(SC[6a])(CC3)(O)	101.3310	0.000	1	101.3310	0.000	1	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)2(SC)	C(SC[6a])(CCCO)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCCO)(O)	100.1225	0.567	3	100.1225	0.322	3	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC)	C(SC[6a])(CCFH)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCFH)(O)	99.3399	0.000	1	99.3399	0.000	1	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C(SC[6a])(CCCH)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCCH)(O)	103.1390	0.000	1	103.1390	0.000	1	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C(SC[6a])(CC3)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|H<1>,2|C<3>}	C(SC[6a])(CC3)(O)	101.0600	0.000	1	101.0600	0.000	1	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C(SC[6a])(CCHH)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCHH)(O)	105.4230	0.000	1	105.4230	0.000	1	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CBrCH)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CBrCH)(O)	100.9500	0.000	1	100.9500	0.000	1	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CC3)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CC3)(O)	100.5630	0.679	2	100.5630	0.461	2	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCCH)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCCH)(O)	102.9705	0.274	2	102.9705	0.075	2	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCCO)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCCO)(O)	101.4050	0.376	2	101.4050	0.142	2	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCHH)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCHH)(O)	103.5960	0.000	1	103.5960	0.000	1	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCHN)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCHN)(O)	100.7080	0.000	1	100.7080	0.000	1	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CH3)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|C<4>}	C(SC[6a])(CH3)(O)	102.5854	1.820	8	102.6940	2.403	15	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CH3)(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CH3)(O)	102.8181	1.307	7	102.6940	2.403	15	102.0847	2.381	48	102.0105	2.323	53	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	2:4:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-2:C-4:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a])(CCHH)(CCH)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a])(CCHH)(CCH)	102.3515	0.045	2	102.3515	0.002	2	102.3515	0.002	2	102.3515	0.002	2	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:S-2:Br-1:	S(C[6a]C[6a]2)(CBrC)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[6a]H)(SC[6a])(Br)	S(C[6a]C[6a]2)(CBrC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[6a]H)(SC[6a])(Br)	102.3380	0.000	1	102.3380	0.000	1	102.3380	0.000	1	101.5822	5.247	22	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:S-2:H-1:	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[6]H)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[6]H)(SC[6a])(H)	101.8810	0.000	1	101.8810	0.000	1	101.8317	3.272	7	101.5822	5.247	22	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:S-2:H-1:	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[6a]C)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[6a]C)(SC[6a])(H)	102.2860	0.904	2	102.2860	0.817	2	101.8317	3.272	7	101.5822	5.247	22	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:S-2:H-1:	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[6a]N[5a])(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[6a]N[5a])(SC[6a])(H)	103.6400	0.847	2	103.6400	0.718	2	101.8317	3.272	7	101.5822	5.247	22	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:S-2:H-1:	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[6a]S)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[6a]S)(SC[6a])(H)	99.5444	0.824	2	99.5444	0.679	2	101.8317	3.272	7	101.5822	5.247	22	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:S-2:O-1:	S(C[6a]C[6a]2)(CC[5a]O)	C[6a](C[6a]C[6a]H)2(SC)	C(C[5a]C[5a]S[5a])(SC[6a])(O)	S(C[6a]C[6a]2)(CC[5a]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(SC[6a])(O)	101.0900	0.000	1	101.0900	0.000	1	101.0900	0.000	1	101.5822	5.247	22	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:O-1:	S(C[6a]C[6a]2)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C(C[6a]C[6a]2)(SC[6a])(O)	S(C[6a]C[6a]2)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a])(O)	100.8290	0.000	1	100.8290	0.000	1	102.0064	2.611	5	101.5822	5.247	22	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:O-1:	S(C[6a]C[6a]2)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(SC)	C(C[6a]C[6a]2)(SC[6a])(O)	S(C[6a]C[6a]2)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a])(O)	102.3007	1.704	4	102.3007	2.903	4	102.0064	2.611	5	101.5822	5.247	22	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	N-3:S-2:O-1:	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]H)2(SC)	C(NC[6]H)(SC[6a])(O)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(NC[6]H)(SC[6a])(O)	100.9380	0.000	1	100.9380	0.000	1	102.3777	11.880	5	101.5822	5.247	22	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	N-3:S-2:O-1:	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]H)2(SC)	C(NC[6a]H)(SC[6a])(O)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(NC[6a]H)(SC[6a])(O)	106.0040	0.228	2	106.0040	0.052	2	102.3777	11.880	5	101.5822	5.247	22	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	N-3:S-2:O-1:	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(SC)	C(NC[6a]2)(SC[6a])(O)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(SC){1|C<3>,1|H<1>}	C(NC[6a]2)(SC[6a])(O)	99.4711	1.483	2	99.4711	2.200	2	102.3777	11.880	5	101.5822	5.247	22	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	N[5]-3:S-2:O-1:	S(C[6a]C[6a]2)(CN[5]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C(N[5]C[5]2)(SC[6a])(O)	S(C[6a]C[6a]2)(CN[5]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C(N[5]C[5]2)(SC[6a])(O)	98.5696	0.000	1	98.5696	0.000	1	98.8793	2.676	3	101.5822	5.247	22	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	N[5]-3:S-2:O-1:	S(C[6a]C[6a]2)(CN[5]O)	C[6a](C[6a]C[6a]H)2(SC)	C(N[5]C[5]2)(SC[6a])(O)	S(C[6a]C[6a]2)(CN[5]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(N[5]C[5]2)(SC[6a])(O)	99.0342	2.282	2	99.0342	5.209	2	98.8793	2.676	3	101.5822	5.247	22	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:2:	C[6a]-3:C-3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:N-2:	S(C[6a]C[6a,6a]C[6a])(CC[6a]N)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(SC)	C(C[6a]C[6a,6a]C[6a])(SC[6a])(NC)	S(C[6a]C[6a,6a]C[6a])(CC[6a]N)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(SC){1|H<1>,4|C<3>}	C(C[6a]C[6a,6a]C[6a])(SC[6a])(NC)	103.6800	0.000	1	103.6800	0.000	1	103.6800	0.000	1	102.2768	7.367	7	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:S-2:C-2:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[6a]C[3])(SC[6a])(CN)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[6a]C[3])(SC[6a])(CN)	103.7330	0.000	1	103.7330	0.000	1	103.7330	0.000	1	102.2768	7.367	7	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:S-2:N-2:	S(C[6a]C[6a]2)(CCN)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[6a]N)(SC[6a])(NC)	S(C[6a]C[6a]2)(CCN)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[6a]N)(SC[6a])(NC)	103.5660	0.000	1	103.5660	0.000	1	103.5660	0.000	1	102.2768	7.367	7	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:S-2:N-2:	S(C[6a]C[6a]2)(CC[5]N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C(C[5]C[5]N[5])(SC[6a])(NC)	S(C[6a]C[6a]2)(CC[5]N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C(C[5]C[5]N[5])(SC[6a])(NC)	96.2159	0.000	1	96.2159	0.000	1	96.2159	0.000	1	102.2768	7.367	7	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N-2:S-2:	S(C[6a]C[6a]2)(CC[6a]N)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C(C[6a]C[6a]2)(NC[6a])(SC[6a])	S(C[6a]C[6a]2)(CC[6a]N)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(NC[6a])(SC[6a])	102.5770	0.000	1	102.5770	0.000	1	102.5770	0.000	1	102.2768	7.367	7	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:N-2:	S(C[6a]C[6a]2)(CC[6a]N)	C[6a](C[6a]C[6a]F)2(SC)	C(C[6a]C[6a]2)(SC[6a])(NMo)	S(C[6a]C[6a]2)(CC[6a]N)	C[6a](C[6a]C[6a]F)2(SC){1|C<3>,2|F<1>}	C(C[6a]C[6a]2)(SC[6a])(NMo)	102.6790	0.000	1	102.6790	0.000	1	102.6790	0.000	1	102.2768	7.367	7	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	N-3:N-2:S-2:	S(C[6a]C[6a]2)(CNN)	C[6a](C[6a]C[6a]H)2(SC)	C(NC[6a]C)(NC[6a])(SC[6a])	S(C[6a]C[6a]2)(CNN)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(NC[6a]C)(NC[6a])(SC[6a])	103.4870	0.000	1	103.4870	0.000	1	103.4870	0.000	1	102.2768	7.367	7	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:S-2:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C(CC[6a]N)(SC[6a])(COO)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|O<2>}	C(CC[6a]N)(SC[6a])(COO)	104.8780	0.000	1	104.8780	0.000	1	103.2571	6.493	9	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:S-2:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[6a]H)(SC[6a])(CCC)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[6a]H)(SC[6a])(CCC)	99.6182	0.000	1	99.6182	0.000	1	103.2571	6.493	9	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:S-2:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[6a]N)(SC[6a])(COO)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[6a]N)(SC[6a])(COO)	104.6130	0.000	1	104.6130	0.000	1	103.2571	6.493	9	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:S-2:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[6a]O)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[6a]O)(SC[6a])(CHN)	107.2670	0.000	1	107.2670	0.000	1	103.2571	6.493	9	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:S-2:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[6a]O)(SC[6a])(CHS)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[6a]O)(SC[6a])(CHS)	103.2880	0.000	1	103.2880	0.000	1	103.2571	6.493	9	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:S-2:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[6a]O)(SC[6a])(COO)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[6a]O)(SC[6a])(COO)	102.5445	1.098	2	102.5445	1.206	2	103.2571	6.493	9	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:S-2:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[6a]S)(SC[6a])(COO)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[6a]S)(SC[6a])(COO)	104.9290	0.000	1	104.9290	0.000	1	103.2571	6.493	9	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:S-2:C-3:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(CN[5]O)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CN[5]O)(SC[6a])(CCH)	99.6317	0.000	1	99.6317	0.000	1	103.2571	6.493	9	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:C-3:	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC)	C(C[6a]C[6a]2)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a])(CCH)	103.5620	0.000	1	103.5620	0.000	1	103.4109	2.782	12	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:C-3:	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C(C[6a]C[6a]2)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a])(CCH)	99.9873	0.000	1	99.9873	0.000	1	103.4109	2.782	12	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:C-3:	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C(C[6a]C[6a]2)(SC[6a])(CCC)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a])(CCC)	103.7255	0.524	2	103.7255	0.275	2	103.4109	2.782	12	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:C-3:	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC)	C(C[6a]C[6a]2)(SC[6a])(CCC)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a])(CCC)	103.4060	1.380	3	103.4060	1.904	3	103.4109	2.782	12	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:C-3:	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC)	C(C[6a]C[6a]2)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a])(CCH)	105.1650	0.000	1	105.1650	0.000	1	103.4109	2.782	12	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:C-3:	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC)	C(C[6a]C[6a]2)(SC[6a])(CCI)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a])(CCI)	103.8320	0.000	1	103.8320	0.000	1	103.4109	2.782	12	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:C-3:	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC)	C(C[6a]C[6a]2)(SC[6a])(CCS)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a])(CCS)	106.3100	0.000	1	106.3100	0.000	1	103.4109	2.782	12	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:C-3:	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC)	C(C[6a]C[6a]2)(SC[6a])(CHP)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a])(CHP)	102.2040	0.000	1	102.2040	0.000	1	103.4109	2.782	12	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:C-3:	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC)	C(C[6a]C[6a]2)(SC[6a])(CSiC)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(SC[6a])(CSiC)	102.2020	0.000	1	102.2020	0.000	1	103.4109	2.782	12	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	N[6]-3:S-2:C-3:	S(C[6a]C[6a]2)(CN[6]C)	C[6a](C[6a]C[6a]H)2(SC)	C(N[6]C[6]2)(SC[6a])(CCN)	S(C[6a]C[6a]2)(CN[6]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(N[6]C[6]2)(SC[6a])(CCN)	103.5710	0.000	1	103.5710	0.000	1	103.5710	0.000	1	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-3:S-2:C-3:	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C(SC[6a]Re)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C(SC[6a]Re)(SC[6a])(CHN)	100.4040	0.000	1	100.4040	0.000	1	102.0479	2.674	6	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-3:S-2:C-3:	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a]Re)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a]Re)(SC[6a])(CHN)	102.3767	1.591	5	102.3767	2.532	5	102.0479	2.674	6	103.0751	3.857	28	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:4:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:S-2:C-4:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C(CC[6a]H)(SC[6a])(CHHN)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|C<4>,1|H<1>}	C(CC[6a]H)(SC[6a])(CHHN)	104.3740	0.000	1	104.3740	0.000	1	104.3740	0.000	1	103.8697	0.991	3	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:4:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:S-2:C-4:	S(C[6a]C[6a]2)(CC[5]C)	C[6a](C[6a]C[6a]H)2(SC)	C(C[5]C[5,6a]2)(SC[6a])(CCCH)	S(C[6a]C[6a]2)(CC[5]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[5]C[5,6a]2)(SC[6a])(CCCH)	102.7230	0.000	1	102.7230	0.000	1	103.6175	1.600	2	103.8697	0.991	3	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:2:4:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:S-2:C-4:	S(C[6a]C[6a]2)(CC[5]C)	C[6a](C[6a]C[6a]H)2(SC)	C(C[5]C[5]2)(SC[6a])(CCHH)	S(C[6a]C[6a]2)(CC[5]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[5]C[5]2)(SC[6a])(CCHH)	104.5120	0.000	1	104.5120	0.000	1	103.6175	1.600	2	103.8697	0.991	3	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:3:2:	C-3:C[6a]-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[6a]-3:S-2:	S(CC[5a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(SC[6a])	S(CC[5a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(SC[6a])	103.4170	0.000	1	103.4170	0.000	1	103.4170	0.000	1	103.8882	4.370	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:3:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	B[5]-3:C-3:S-2:	S(C[6a]C[6a]2)(CB[5]C)	C[6a](C[6a]C[6a]H)2(SC)	C(B[5]O[5]2)(CC[6a]H)(SC[6a])	S(C[6a]C[6a]2)(CB[5]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(B[5]O[5]2)(CC[6a]H)(SC[6a])	102.1010	0.000	1	102.1010	0.000	1	102.1010	0.000	1	103.8882	4.370	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:3:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:C-3:S-2:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SC)	C(CC[6a]O)(CN[6]C)(SC[6a])	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SC){1|N<3>,2|C<3>,3|H<1>}	C(CC[6a]O)(CN[6]C)(SC[6a])	106.0650	0.000	1	106.0650	0.000	1	104.1970	6.979	2	103.8882	4.370	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:3:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-3:C-3:S-2:	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[6a]C)(CN[5]O)(SC[6a])	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[6a]C)(CN[5]O)(SC[6a])	102.3290	0.000	1	102.3290	0.000	1	104.1970	6.979	2	103.8882	4.370	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:3:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:C-3:S-2:	S(C[6a]C[6a]2)(CC[5]C)	C[6a](C[6a]C[6a]H)2(SC)	C(C[5]N[5]2)(CC[6a]O)(SC[6a])	S(C[6a]C[6a]2)(CC[5]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[5]N[5]2)(CC[6a]O)(SC[6a])	104.7030	0.000	1	104.7030	0.000	1	104.7030	0.000	1	103.8882	4.370	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:3:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[5]-3:S-2:	S(C[6a]C[6a]2)(CC[5a]C[5])	C[6a](C[6a]C[6a]H)2(SC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(SC[6a])	S(C[6a]C[6a]2)(CC[5a]C[5])	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(SC[6a])	103.8446	2.207	8	103.8446	4.870	8	103.8446	4.870	8	103.8882	4.370	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:3:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-3:S-2:	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC)	C(C[6a]C[6a]2)(CC[5a]H)(SC[6a])	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5a]H)(SC[6a])	103.7950	0.000	1	103.7950	0.000	1	104.0560	6.245	7	103.8882	4.370	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:3:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-3:S-2:	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC)	C(C[6a]C[6a]2)(CC[6a]2)(SC[6a])	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]2)(SC[6a])	103.1050	2.345	2	103.1050	5.498	2	104.0560	6.245	7	103.8882	4.370	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	3:3:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-3:S-2:	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC)	C(C[6a]C[6a]2)(CC[6a]C)(SC[6a])	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]C)(SC[6a])	104.5968	3.105	4	104.5968	9.642	4	104.0560	6.245	7	103.8882	4.370	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:2:1:	C[6a]-3:C-3:	C[6a,6a]-3:C[6a]-3:S-2:	C-4:S-2:O-1:	S(C[6a]C[6a,6a]C[6a])(CCO)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(SC)	C(CN[5]CH)(SC[6a])(O)	S(C[6a]C[6a,6a]C[6a])(CCO)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(SC){1|H<1>,4|C<3>}	C(CN[5]CH)(SC[6a])(O)	103.8230	0.000	1	103.8230	0.000	1	103.8230	0.000	1	101.3356	3.325	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-4:S-2:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C(CN[5]CH)(SC[6a])(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|C<4>,1|H<1>}	C(CN[5]CH)(SC[6a])(O)	100.4220	0.000	1	100.4220	0.000	1	101.1102	6.513	6	101.3356	3.325	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-4:S-2:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[5]BrH)(SC[6a])(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[5]BrH)(SC[6a])(O)	103.8810	0.000	1	103.8810	0.000	1	101.1102	6.513	6	101.3356	3.325	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-4:S-2:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[5]CC)(SC[6a])(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[5]CC)(SC[6a])(O)	98.4787	1.031	2	98.4787	1.063	2	101.1102	6.513	6	101.3356	3.325	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-4:S-2:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[5]HH)(SC[6a])(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[5]HH)(SC[6a])(O)	101.2100	0.000	1	101.2100	0.000	1	101.1102	6.513	6	101.3356	3.325	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C-4:S-2:O-1:	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC)	C(CC[6]HH)(SC[6a])(O)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(CC[6]HH)(SC[6a])(O)	104.1910	0.000	1	104.1910	0.000	1	101.1102	6.513	6	101.3356	3.325	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[3x6]-4:S-2:O-1:	S(C[6a]C[6a]2)(CC[3x6]O)	C[6a](C[6a]C[6a]H)2(SC)	C(C[3x6]C[6,6]3)(SC[6a])(O)	S(C[6a]C[6a]2)(CC[3x6]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[3x6]C[6,6]3)(SC[6a])(O)	102.6805	0.254	2	102.6805	0.064	2	102.6805	0.064	2	101.3356	3.325	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-4:S-2:O-1:	S(C[6a]C[6a]2)(CC[5]O)	C[6a](C[6a]C[6a]H)2(SC)	C(C[5]C[5]2C)(SC[6a])(O)	S(C[6a]C[6a]2)(CC[5]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[5]C[5]2C)(SC[6a])(O)	102.5550	0.000	1	102.5550	0.000	1	100.8849	1.735	9	101.3356	3.325	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-4:S-2:O-1:	S(C[6a]C[6a]2)(CC[5]O)	C[6a](C[6a]C[6a]H)2(SC)	C(C[5]C[5]N[5]H)(SC[6a])(O)	S(C[6a]C[6a]2)(CC[5]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(SC[6a])(O)	99.8638	0.000	1	99.8638	0.000	1	100.8849	1.735	9	101.3356	3.325	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[5]-4:S-2:O-1:	S(C[6a]C[6a]2)(CC[5]O)	C[6a](C[6a]C[6a]H)2(SC)	C(C[5]C[5]O[5]H)(SC[6a])(O)	S(C[6a]C[6a]2)(CC[5]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[5]C[5]O[5]H)(SC[6a])(O)	100.7922	1.290	7	100.7922	1.665	7	100.8849	1.735	9	101.3356	3.325	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-4:S-2:O-1:	S(C[6a]C[6a]2)(CC[6]O)	C[6a](C[6a]C[6a]H)2(SC)	C(C[6]C[6,6a]2H)(SC[6a])(O)	S(C[6a]C[6a]2)(CC[6]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[6]C[6,6a]2H)(SC[6a])(O)	99.9203	0.000	1	99.9203	0.000	1	101.4517	4.690	2	101.3356	3.325	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:2:1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-4:S-2:O-1:	S(C[6a]C[6a]2)(CC[6]O)	C[6a](C[6a]C[6a]H)2(SC)	C(C[6]C[6]2C)(SC[6a])(O)	S(C[6a]C[6a]2)(CC[6]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[6]C[6]2C)(SC[6a])(O)	102.9830	0.000	1	102.9830	0.000	1	101.4517	4.690	2	101.3356	3.325	20	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	B-4:S-2:C-3:	S(C[6a]C[6a]2)(CBC)	C[6a](C[6a]C[6a]H)2(SC)	C(BC[6a]2N)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CBC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(BC[6a]2N)(SC[6a])(CCH)	103.0800	0.000	1	103.0800	0.000	1	103.7620	0.930	2	104.0512	1.139	5	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	B-4:S-2:C-3:	S(C[6a]C[6a]2)(CBC)	C[6a](C[6a]C[6a]H)2(SC)	C(BC[6a]2N[6])(SC[6a])(CCH)	S(C[6a]C[6a]2)(CBC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(BC[6a]2N[6])(SC[6a])(CCH)	104.4440	0.000	1	104.4440	0.000	1	103.7620	0.930	2	104.0512	1.139	5	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	C[6]-4:S-2:C-3:	S(C[6a]C[6a]2)(CC[6]C)	C[6a](C[6a]C[6a]H)2(SC)	C(C[6]C[6]N[6]H)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CC[6]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(SC[6a])(CHN)	102.7630	0.000	1	102.7630	0.000	1	102.7630	0.000	1	104.0512	1.139	5	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:2:3:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	S-4:S-2:C-3:	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a]H)2(SC)	C(SC[6a]OO)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(SC[6a]OO)(SC[6a])(CHN)	104.9845	0.241	2	104.9845	0.058	2	104.9845	0.058	2	104.0512	1.139	5	102.4190	6.677	249	102.4190	6.677	249
909	643	930	0:SP2_SP2_SP2	S	C[6a]	C	3:3:	3:3:2:	4:4:2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:S-2:	P-4:P-4:S-2:	S(C[6a]C[6a]2)(CPP)	C[6a](C[6a]C[6a]H)2(SC)	C(PC[6a]3)2(SC[6a])	S(C[6a]C[6a]2)(CPP)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C(PC[6a]3)2(SC[6a])	108.9640	0.000	1	108.9640	0.000	1	108.9640	0.000	1	108.9640	0.000	1	102.4190	6.677	249	102.4190	6.677	249