945	790	856	0:SP3_SP-NON_SP2	P	Cl	N[6]	3:3:1:	3:	3:3:3:	N[6]-3:N-3:Cl-1:	P-3:	C[6]-3:C[6]-3:P-3:	P(N[6]C[6]2)(NSi2)(Cl)	Cl(PN[6]N)	N[6](C[6]C[6]H)2(PClN)	P(N[6]C[6]2)(NSi2)(Cl)	Cl(PN[6]N)	N[6](C[6]C[6]H)2(PClN){1|C<3>,2|H<1>}	96.5056	0.000	1	96.5056	0.000	1	96.5056	0.000	1	96.5056	0.000	1	96.5056	0.000	1	96.5056	0.000	1
945	790	856	0:SP3_SP-NON_SP3	P	Cl	N[6]	3:3:1:	3:	4:4:3:	N[6]-3:N-3:Cl-1:	P-3:	C[6]-4:C[6]-4:P-3:	P(N[6]C[6]2)(NCC)(Cl)	Cl(PN[6]N)	N[6](C[6]C[6]CC)2(PClN)	P(N[6]C[6]2)(NCC)(Cl)	Cl(PN[6]N)	N[6](C[6]C[6]CC)2(PClN){1|C<4>,4|H<1>}	104.8570	0.000	1	104.8570	0.000	1	104.8570	0.000	1	104.8570	0.000	1	104.8570	0.000	1	104.8570	0.000	1
945	790	893	0:SP3_SP-NON_SP2	P	Cl	O	2:2:1:	3:	3:3:	O-2:N-2:Cl-1:	P-3:	C[6a]-3:P-3:	P(OC[6a])(NP)(Cl)	Cl(PNO)	O(C[6a]C[6a]2)(PClN)	P(OC[6a])(NP)(Cl)	Cl(PNO)	O(C[6a]C[6a]2)(PClN)	100.1355	0.112	2	100.1355	0.013	2	100.1355	0.013	2	96.9048	13.921	4	96.9048	13.921	4	96.9048	13.921	4
945	790	893	0:SP3_SP-NON_SP2	P	Cl	O	2:2:1:	3:	3:3:	O-2:O-2:Cl-1:	P-3:	C[6a]-3:P-3:	P(OC[6a])2(Cl)	Cl(POO)	O(C[6a]C[6a]2)(PClO)	P(OC[6a])2(Cl)	Cl(POO)	O(C[6a]C[6a]2)(PClO)	93.6741	0.023	2	93.6741	0.001	2	93.6741	0.001	2	96.9048	13.921	4	96.9048	13.921	4	96.9048	13.921	4
945	790	909	0:SP3_SP-NON_SP3	P	Cl	S	2:4:1:	3:	5:3:	S-2:C-4:Cl-1:	P-3:	C[3x3,4,3x5,14x6]-5:P-3:	P(SC[3x3,4,3x5,14x6])(CHHP)(Cl)	Cl(PCS)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(PClC)	P(SC[3x3,4,3x5,14x6])(CHHP)(Cl)	Cl(PCS)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(PClC)	102.6375	0.012	2	102.6375	0.000	2	102.6375	0.000	2	102.6375	0.000	2	102.6375	0.000	2	102.6375	0.000	2
945	790	930	0:SP3_SP-NON_SP2	P	Cl	C	3:1:1:	3:	4:4:3:	C-3:Cl-1:Cl-1:	P-3:	P-4:P-4:P-3:	P(CPP)(Cl)2	Cl(PClC)	C(PC[6a]3)2(PCl2)	P(CPP)(Cl)2	Cl(PClC)	C(PC[6a]3)2(PCl2)	105.7380	1.133	4	105.7380	1.283	4	105.7380	1.283	4	105.7380	1.283	4	106.0214	1.364	5	106.0214	1.364	5
945	790	930	0:SP3_SP-NON_SP2	P	Cl	C	3:3:1:	3:	3:4:4:	C[6a]-3:C-3:Cl-1:	P-3:	P-3:P-4:P-4:	P(C[6a]C[6a]2)(CPP)(Cl)	Cl(PC[6a]C)	C(PC[6a]Cl)(PC[6a]3)2	P(C[6a]C[6a]2)(CPP)(Cl)	Cl(PC[6a]C)	C(PC[6a]Cl)(PC[6a]3)2	107.1550	0.000	1	107.1550	0.000	1	107.1550	0.000	1	107.1550	0.000	1	106.0214	1.364	5	106.0214	1.364	5
945	790	940	0:SP3_SP-NON_SP-NON	P	Cl	P	2:3:1:	3:	3:3:	P-2:N-3:Cl-1:	P-3:	C[5]-3:P-3:	P(PC[5])(NCC)(Cl)	Cl(PNP)	P(C[5]N[5]2)(PClN)	P(PC[5])(NCC)(Cl)	Cl(PNP)	P(C[5]N[5]2)(PClN)	100.8990	0.000	1	100.8990	0.000	1	100.8990	0.000	1	100.8990	0.000	1	105.6283	16.845	3	105.6283	16.845	3
945	790	940	0:SP3_SP-NON_SP-NON	P	Cl	P	3:2:1:	3:	3:3:	C[5]-3:P-2:Cl-1:	P-3:	C[5]-3:P-3:	P(C[5]N[5]2)(PC[5])(Cl)	Cl(PC[5]P)	P(C[5]N[5]2)(PC[5]Cl)	P(C[5]N[5]2)(PC[5])(Cl)	Cl(PC[5]P)	P(C[5]N[5]2)(PC[5]Cl)	108.2570	0.000	1	108.2570	0.000	1	108.2570	0.000	1	107.9930	0.139	2	105.6283	16.845	3	105.6283	16.845	3
945	790	940	0:SP3_SP-NON_SP-NON	P	Cl	P	3:2:1:	3:	3:3:	C[6a]-3:P-2:Cl-1:	P-3:	C[5]-3:P-3:	P(C[6a]C[6a]2)(PC[5])(Cl)	Cl(PC[6a]P)	P(C[5]N[5]2)(PC[6a]Cl)	P(C[6a]C[6a]2)(PC[5])(Cl)	Cl(PC[6a]P)	P(C[5]N[5]2)(PC[6a]Cl)	107.7290	0.000	1	107.7290	0.000	1	107.7290	0.000	1	107.9930	0.139	2	105.6283	16.845	3	105.6283	16.845	3
945	790	941	0:SP3_SP-NON_SP2	P	Cl	N	2:1:1:	3:	3:2:	N-2:Cl-1:Cl-1:	P-3:	P-3:C-2:	P(NC)(Cl)2	Cl(PClN)	N(PCl2)(CO)	P(NC)(Cl)2	Cl(PClN)	N(PCl2)(CO)	98.0858	0.585	2	98.0858	0.342	2	98.0858	0.342	2	98.0858	0.342	2	100.7558	10.997	10	100.7558	10.997	10
945	790	941	0:SP3_SP-NON_SP2	P	Cl	N	2:1:1:	3:	4:3:	N-2:Cl-1:Cl-1:	P-3:	S-4:P-3:	P(NS)(Cl)2	Cl(PClN)	N(SCCO)(PCl2)	P(NS)(Cl)2	Cl(PClN)	N(SCCO)(PCl2)	104.9755	0.927	2	104.9755	0.859	2	104.9755	0.859	2	103.8438	2.080	4	100.7558	10.997	10	100.7558	10.997	10
945	790	941	0:SP3_SP-NON_SP2	P	Cl	N	2:1:1:	3:	4:3:	N-2:Cl-1:Cl-1:	P-3:	Si-4:P-3:	P(NSi)(Cl)2	Cl(PClN)	N(SiSi3)(PCl2)	P(NSi)(Cl)2	Cl(PClN)	N(SiSi3)(PCl2)	102.7120	0.506	2	102.7120	0.256	2	102.7120	0.256	2	103.8438	2.080	4	100.7558	10.997	10	100.7558	10.997	10
945	790	941	0:SP3_SP-NON_SP2	P	Cl	N	2:2:1:	3:	3:2:	N-2:N-2:Cl-1:	P-3:	P-3:C-2:	P(NC)2(Cl)	Cl(PNN)	N(PClN)(CO)	P(NC)2(Cl)	Cl(PNN)	N(PClN)(CO)	97.8588	0.000	1	97.8588	0.000	1	97.8588	0.000	1	97.8588	0.000	1	100.7558	10.997	10	100.7558	10.997	10
945	790	941	0:SP3_SP-NON_SP2	P	Cl	N	2:2:1:	3:	3:3:	O-2:N-2:Cl-1:	P-3:	P-3:P-3:	P(OC[6a])(NP)(Cl)	Cl(PNO)	N(PClO)2	P(OC[6a])(NP)(Cl)	Cl(PNO)	N(PClO)2	101.4635	0.136	2	101.4635	0.019	2	101.4635	0.019	2	101.4635	0.019	2	100.7558	10.997	10	100.7558	10.997	10
945	790	941	0:SP3_SP-NON_SP2	P	Cl	N	3:2:1:	3:	4:3:	N-3:N-2:Cl-1:	P-3:	P-4:P-3:	P(NCC)(NP)(Cl)	Cl(PNN)	N(PCl2N)(PClN)	P(NCC)(NP)(Cl)	Cl(PNN)	N(PCl2N)(PClN)	95.2258	0.000	1	95.2258	0.000	1	95.2258	0.000	1	95.2258	0.000	1	100.7558	10.997	10	100.7558	10.997	10
945	790	945	0:SP3_SP-NON_SP3	P	Cl	P	3:3:1:	3:	3:3:1:	C[5]-3:P-3:Cl-1:	P-3:	C[5]-3:P-3:Cl-1:	P(C[5]N[5]2)(PC[5]Cl)(Cl)	Cl(PC[5]P)	P(C[5]N[5]2)(PC[5]Cl)(Cl)	P(C[5]N[5]2)(PC[5]Cl)(Cl)	Cl(PC[5]P)	P(C[5]N[5]2)(PC[5]Cl)(Cl)	102.4940	0.091	2	102.4940	0.008	2	102.4940	0.008	2	98.6208	45.009	3	98.6208	45.009	3	98.6208	45.009	3
945	790	945	0:SP3_SP-NON_SP3	P	Cl	P	3:3:1:	3:	3:3:1:	N-3:P-3:Cl-1:	P-3:	N-3:P-3:Cl-1:	P(NSiN)(PClN)(Cl)	Cl(PNP)	P(NSiN)(PClN)(Cl)	P(NSiN)(PClN)(Cl)	Cl(PNP)	P(NSiN)(PClN)(Cl)	90.8744	0.000	1	90.8744	0.000	1	90.8744	0.000	1	98.6208	45.009	3	98.6208	45.009	3	98.6208	45.009	3
945	790	956	0:SP3_SP-NON_SP2	P	Cl	N	2:3:1:	3:	4:4:3:	P-2:N-3:Cl-1:	P-3:	C-4:C-4:P-3:	P(PC[5])(NCC)(Cl)	Cl(PNP)	N(CCCH)2(PClP)	P(PC[5])(NCC)(Cl)	Cl(PNP)	N(CCCH)2(PClP)	101.1720	0.000	1	101.1720	0.000	1	101.1720	0.000	1	101.1720	0.000	1	103.1836	3.979	57	103.1836	3.979	57
945	790	956	0:SP3_SP-NON_SP2	P	Cl	N	3:1:1:	3:	3:3:3:	N-3:Cl-1:Cl-1:	P-3:	C[6a]-3:P-3:P-3:	P(NC[6a]P)(Cl)2	Cl(PClN)	N(C[6a]C[6a]2)(PCl2)2	P(NC[6a]P)(Cl)2	Cl(PClN)	N(C[6a]C[6a]2)(PCl2)2	102.8060	1.537	28	102.8060	2.361	28	102.8060	2.361	28	102.7191	2.119	32	103.1836	3.979	57	103.1836	3.979	57
945	790	956	0:SP3_SP-NON_SP2	P	Cl	N	3:1:1:	3:	3:3:3:	N-3:Cl-1:Cl-1:	P-3:	C[6a]-3:P[4]-3:P-3:	P(NC[6a]P[4])(Cl)2	Cl(PClN)	N(C[6a]C[6a]2)(P[4]N[4]2)(PCl2)	P(NC[6a]P[4])(Cl)2	Cl(PClN)	N(C[6a]C[6a]2)(P[4]N[4]2)(PCl2)	102.1107	0.280	4	102.1107	0.078	4	102.1107	0.078	4	102.7191	2.119	32	103.1836	3.979	57	103.1836	3.979	57
945	790	956	0:SP3_SP-NON_SP2	P	Cl	N	3:1:1:	3:	3:4:3:	N-3:Cl-1:Cl-1:	P-3:	C[6a]-3:C-4:P-3:	P(NC[6a]C)(Cl)2	Cl(PClN)	N(C[6a]C[6a]2)(CCHH)(PCl2)	P(NC[6a]C)(Cl)2	Cl(PClN)	N(C[6a]C[6a]2)(CCHH)(PCl2)	102.2060	1.247	4	102.2060	1.554	4	102.2060	1.554	4	103.0180	5.782	6	103.1836	3.979	57	103.1836	3.979	57
945	790	956	0:SP3_SP-NON_SP2	P	Cl	N	3:1:1:	3:	3:4:3:	N-3:Cl-1:Cl-1:	P-3:	C[6a]-3:Si-4:P-3:	P(NC[6a]Si)(Cl)2	Cl(PClN)	N(C[6a]C[6a]2)(SiC3)(PCl2)	P(NC[6a]Si)(Cl)2	Cl(PClN)	N(C[6a]C[6a]2)(SiC3)(PCl2)	104.6420	4.042	2	104.6420	16.336	2	104.6420	16.336	2	103.0180	5.782	6	103.1836	3.979	57	103.1836	3.979	57
945	790	956	0:SP3_SP-NON_SP2	P	Cl	N	3:1:1:	3:	4:3:1:	N-3:Cl-1:Cl-1:	P-3:	C-4:P-3:H-1:	P(NCH)(Cl)2	Cl(PClN)	N(CC[6a]3)(PCl2)(H)	P(NCH)(Cl)2	Cl(PClN)	N(CC[6a]3)(PCl2)(H)	101.2049	2.816	4	101.2049	7.929	4	101.2049	7.929	4	101.2049	7.929	4	103.1836	3.979	57	103.1836	3.979	57
945	790	956	0:SP3_SP-NON_SP2	P	Cl	N	3:1:1:	3:	4:3:4:	N-3:Cl-1:Cl-1:	P-3:	Si[4]-4:P-3:C-4:	P(NSi[4]C)(Cl)2	Cl(PClN)	N(Si[4]N[4]2C)(PCl2)(CC3)	P(NSi[4]C)(Cl)2	Cl(PClN)	N(Si[4]N[4]2C)(PCl2)(CC3)	106.7655	1.445	2	106.7655	2.087	2	106.7655	2.087	2	106.7655	2.087	2	103.1836	3.979	57	103.1836	3.979	57
945	790	956	0:SP3_SP-NON_SP2	P	Cl	N	3:1:1:	3:	4:4:3:	N-3:Cl-1:Cl-1:	P-3:	C[6]-4:C[6]-4:P-3:	P(NC[6]2)(Cl)2	Cl(PClN)	N(C[6]C[6]2H)2(PCl2)	P(NC[6]2)(Cl)2	Cl(PClN)	N(C[6]C[6]2H)2(PCl2)	102.9950	0.042	2	102.9950	0.002	2	102.9950	0.002	2	103.9660	1.477	4	103.1836	3.979	57	103.1836	3.979	57
945	790	956	0:SP3_SP-NON_SP2	P	Cl	N	3:1:1:	3:	4:4:3:	N-3:Cl-1:Cl-1:	P-3:	Si-4:Si-4:P-3:	P(NSi2)(Cl)2	Cl(PClN)	N(SiSi3)(SiC3)(PCl2)	P(NSi2)(Cl)2	Cl(PClN)	N(SiSi3)(SiC3)(PCl2)	104.9370	0.810	2	104.9370	0.657	2	104.9370	0.657	2	103.9660	1.477	4	103.1836	3.979	57	103.1836	3.979	57
945	790	956	0:SP3_SP-NON_SP2	P	Cl	N	3:2:1:	3:	4:4:3:	N-3:N-2:Cl-1:	P-3:	C-4:C-4:P-3:	P(NCC)(NP)(Cl)	Cl(PNN)	N(CCCH)2(PClN)	P(NCC)(NP)(Cl)	Cl(PNN)	N(CCCH)2(PClN)	104.0860	0.000	1	104.0860	0.000	1	104.0860	0.000	1	104.0860	0.000	1	103.1836	3.979	57	103.1836	3.979	57
945	790	956	0:SP3_SP-NON_SP2	P	Cl	N	3:3:1:	3:	3:3:4:	C[6a]-3:N-3:Cl-1:	P-3:	P-3:P-3:C-4:	P(C[6a]C[6a]2)(NCP)(Cl)	Cl(PC[6a]N)	N(PC[6a]Cl)2(CH3)	P(C[6a]C[6a]2)(NCP)(Cl)	Cl(PC[6a]N)	N(PC[6a]Cl)2(CH3)	103.0050	0.000	1	103.0050	0.000	1	103.0050	0.000	1	104.4977	1.672	3	103.1836	3.979	57	103.1836	3.979	57
945	790	956	0:SP3_SP-NON_SP2	P	Cl	N	3:3:1:	3:	3:3:4:	C[6a]-3:N-3:Cl-1:	P-3:	P[4]-3:P-3:C-4:	P(C[6a]C[6a]2)(NP[4]C)(Cl)	Cl(PC[6a]N)	N(P[4]N[4]2)(PC[6a]Cl)(CC3)	P(C[6a]C[6a]2)(NP[4]C)(Cl)	Cl(PC[6a]N)	N(P[4]N[4]2)(PC[6a]Cl)(CC3)	105.2440	0.048	2	105.2440	0.002	2	105.2440	0.002	2	104.4977	1.672	3	103.1836	3.979	57	103.1836	3.979	57
945	790	956	0:SP3_SP-NON_SP2	P	Cl	N	3:3:1:	3:	3:4:3:	C[6a]-3:N-3:Cl-1:	P-3:	P-3:Si-4:N-3:	P(C[6a]C[6a]2)(NSiN)(Cl)	Cl(PC[6a]N)	N(PC[6a]Cl)(SiC3)(NSi2)	P(C[6a]C[6a]2)(NSiN)(Cl)	Cl(PC[6a]N)	N(PC[6a]Cl)(SiC3)(NSi2)	107.8010	0.000	1	107.8010	0.000	1	107.8010	0.000	1	107.8010	0.000	1	103.1836	3.979	57	103.1836	3.979	57
945	790	956	0:SP3_SP-NON_SP2	P	Cl	N	3:3:1:	3:	3:4:4:	C[5]-3:N-3:Cl-1:	P-3:	P-3:C-4:C-4:	P(C[5]C[5,6a]C[5])(NCC)(Cl)	Cl(PC[5]N)	N(PC[5]Cl)(CCCH)2	P(C[5]C[5,6a]C[5])(NCC)(Cl)	Cl(PC[5]N)	N(PC[5]Cl)(CCCH)2	105.5470	0.000	1	105.5470	0.000	1	105.5470	0.000	1	105.1940	0.249	2	103.1836	3.979	57	103.1836	3.979	57
945	790	956	0:SP3_SP-NON_SP2	P	Cl	N	3:3:1:	3:	3:4:4:	N[6]-3:N-3:Cl-1:	P-3:	P-3:C-4:C-4:	P(N[6]C[6]2)(NCC)(Cl)	Cl(PN[6]N)	N(PN[6]Cl)(CCCH)2	P(N[6]C[6]2)(NCC)(Cl)	Cl(PN[6]N)	N(PN[6]Cl)(CCCH)2	104.8410	0.000	1	104.8410	0.000	1	104.8410	0.000	1	105.1940	0.249	2	103.1836	3.979	57	103.1836	3.979	57
945	790	956	0:SP3_SP-NON_SP2	P	Cl	N	3:4:1:	3:	3:3:3:	N-3:C-4:Cl-1:	P-3:	C[6a]-3:C[6a]-3:P-3:	P(NC[6a]2)(CC3)(Cl)	Cl(PCN)	N(C[6a]C[6a]2)2(PClC)	P(NC[6a]2)(CC3)(Cl)	Cl(PCN)	N(C[6a]C[6a]2)2(PClC)	105.1910	0.000	1	105.1910	0.000	1	105.1910	0.000	1	105.1910	0.000	1	103.1836	3.979	57	103.1836	3.979	57
945	790	956	0:SP3_SP-NON_SP3	P	Cl	N	3:1:1:	3:	3:3:1:	N-3:Cl-1:Cl-1:	P-3:	C[6a]-3:P-3:H-1:	P(NC[6a]H)(Cl)2	Cl(PClN)	N(C[6a]C[6a]2)(PCl2)(H)	P(NC[6a]H)(Cl)2	Cl(PClN)	N(C[6a]C[6a]2)(PCl2)(H)	100.4810	0.604	2	100.4810	0.365	2	100.4810	0.365	2	100.4810	0.365	2	103.7821	4.719	15	103.7821	4.719	15
945	790	956	0:SP3_SP-NON_SP3	P	Cl	N	3:1:1:	3:	4:3:3:	N-3:Cl-1:Cl-1:	P-3:	C[6]-4:P[4]-3:P-3:	P(NC[6]P[4])(Cl)2	Cl(PClN)	N(C[6]C[6]2H)(P[4]N[4]2)(PCl2)	P(NC[6]P[4])(Cl)2	Cl(PClN)	N(C[6]C[6]2H)(P[4]N[4]2)(PCl2)	101.8335	0.162	2	101.8335	0.026	2	101.8335	0.026	2	101.8335	0.026	2	103.7821	4.719	15	103.7821	4.719	15
945	790	956	0:SP3_SP-NON_SP3	P	Cl	N	3:1:1:	3:	4:3:4:	N-3:Cl-1:Cl-1:	P-3:	Si[4]-4:P-3:C-4:	P(NSi[4]C)(Cl)2	Cl(PClN)	N(Si[4]N[4]2C)(PCl2)(CC3)	P(NSi[4]C)(Cl)2	Cl(PClN)	N(Si[4]N[4]2C)(PCl2)(CC3)	106.3970	1.225	2	106.3970	1.500	2	106.3970	1.500	2	106.3970	1.500	2	103.7821	4.719	15	103.7821	4.719	15
945	790	956	0:SP3_SP-NON_SP3	P	Cl	N	3:1:1:	3:	4:4:3:	N-3:Cl-1:Cl-1:	P-3:	C[5]-4:C-4:P-3:	P(NC[5]C)(Cl)2	Cl(PClN)	N(C[5]C[5]2Fe)(CCHH)(PCl2)	P(NC[5]C)(Cl)2	Cl(PClN)	N(C[5]C[5]2Fe)(CCHH)(PCl2)	102.9235	0.924	2	102.9235	0.854	2	102.9235	0.854	2	103.4420	0.435	6	103.7821	4.719	15	103.7821	4.719	15
945	790	956	0:SP3_SP-NON_SP3	P	Cl	N	3:1:1:	3:	4:4:3:	N-3:Cl-1:Cl-1:	P-3:	C[5]-4:Si-4:P-3:	P(NC[5]Si)(Cl)2	Cl(PClN)	N(C[5]C[5]2Fe)(SiC3)(PCl2)	P(NC[5]Si)(Cl)2	Cl(PClN)	N(C[5]C[5]2Fe)(SiC3)(PCl2)	103.7013	0.414	4	103.7013	0.172	4	103.7013	0.172	4	103.4420	0.435	6	103.7821	4.719	15	103.7821	4.719	15
945	790	956	0:SP3_SP-NON_SP3	P	Cl	N	3:3:1:	3:	3:4:4:	C[5]-3:N-3:Cl-1:	P-3:	P-3:C-4:C-4:	P(C[5]C[5]N[5])(NCC)(Cl)	Cl(PC[5]N)	N(PC[5]Cl)(CCCH)2	P(C[5]C[5]N[5])(NCC)(Cl)	Cl(PC[5]N)	N(PC[5]Cl)(CCCH)2	105.9160	0.000	1	105.9160	0.000	1	105.9160	0.000	1	105.9510	0.002	2	103.7821	4.719	15	103.7821	4.719	15
945	790	956	0:SP3_SP-NON_SP3	P	Cl	N	3:3:1:	3:	3:4:4:	N[6]-3:N-3:Cl-1:	P-3:	P-3:Si-4:Si-4:	P(N[6]C[6]2)(NSi2)(Cl)	Cl(PN[6]N)	N(PN[6]Cl)(SiC3)2	P(N[6]C[6]2)(NSi2)(Cl)	Cl(PN[6]N)	N(PN[6]Cl)(SiC3)2	105.9860	0.000	1	105.9860	0.000	1	105.9860	0.000	1	105.9510	0.002	2	103.7821	4.719	15	103.7821	4.719	15
945	790	956	0:SP3_SP-NON_SP3	P	Cl	N	3:3:1:	3:	4:3:3:	N-3:P-3:Cl-1:	P-3:	Si-4:N-3:P-3:	P(NSiN)(PClN)(Cl)	Cl(PNP)	N(SiC3)(NSi2)(PClP)	P(NSiN)(PClN)(Cl)	Cl(PNP)	N(SiC3)(NSi2)(PClP)	106.7540	0.000	1	106.7540	0.000	1	106.7540	0.000	1	106.7540	0.000	1	103.7821	4.719	15	103.7821	4.719	15
945	790	983	0:SP3_SP-NON_SP1	P	Cl	C	3:2:1:	3:	3:2:	C[6a]-3:C-2:Cl-1:	P-3:	P-3:C-2:	P(C[6a]C[6a]2)(CC)(Cl)	Cl(PC[6a]C)	C(PC[6a]Cl)(CC)	P(C[6a]C[6a]2)(CC)(Cl)	Cl(PC[6a]C)	C(PC[6a]Cl)(CC)	99.3685	0.000	1	99.3685	0.000	1	99.3685	0.000	1	99.3685	0.000	1	99.3685	0.000	1	99.3685	0.000	1
945	790	992	0:SP3_SP-NON_SP3	P	Cl	P	3:4:1:	3:	3:3:3:3:	C[6a]-3:P-4:Cl-1:	P-3:	C[6a]-3:C[6a]-3:C[6a]-3:P-3:	P(C[6a]C[6a]2)(PC[6a]3)(Cl)	Cl(PC[6a]P)	P(C[6a]C[6a]2)3(PC[6a]Cl)	P(C[6a]C[6a]2)(PC[6a]3)(Cl)	Cl(PC[6a]P)	P(C[6a]C[6a]2)3(PC[6a]Cl)	93.1826	0.000	1	93.1826	0.000	1	93.1826	0.000	1	93.1826	0.000	1	93.1826	0.000	1	93.1826	0.000	1
945	813	813	0:SP3_SP2_SP2	P	N[5a]	N[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a]-3:P-3:N[5a]-2:	C[5a]-3:P-3:N[5a]-2:	P(C[5a]N[5a]S[5a])(N[5a]C[5a]N[5a])2	N[5a](C[5a]C[5a]C)(PC[5a]N[5a])(N[5a]C[5a])	N[5a](C[5a]C[5a]C)(PC[5a]N[5a])(N[5a]C[5a])	P(C[5a]N[5a]S[5a])(N[5a]C[5a]N[5a])2	N[5a](C[5a]C[5a]C)(PC[5a]N[5a])(N[5a]C[5a]){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(PC[5a]N[5a])(N[5a]C[5a]){1|C<4>,1|H<1>}	103.8430	0.000	1	103.8430	0.000	1	103.8430	0.000	1	102.6295	2.194	4	103.8455	6.645	16	103.8455	6.645	16
945	813	813	0:SP3_SP2_SP2	P	N[5a]	N[5a]	3:3:3:	3:3:2:	3:3:2:	C[6a]-3:N[5a]-3:N[5a]-3:	C[5a]-3:P-3:N[5a]-2:	C[5a]-3:P-3:N[5a]-2:	P(C[6a]C[6a]N[6a])(N[5a]C[5a]N[5a])2	N[5a](C[5a]C[5a]C)(PC[6a]N[5a])(N[5a]C[5a])	N[5a](C[5a]C[5a]C)(PC[6a]N[5a])(N[5a]C[5a])	P(C[6a]C[6a]N[6a])(N[5a]C[5a]N[5a])2	N[5a](C[5a]C[5a]C)(PC[6a]N[5a])(N[5a]C[5a]){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(PC[6a]N[5a])(N[5a]C[5a]){1|C<4>,1|H<1>}	103.0970	0.238	2	103.0970	0.056	2	103.0970	0.056	2	102.6295	2.194	4	103.8455	6.645	16	103.8455	6.645	16
945	813	813	0:SP3_SP2_SP2	P	N[5a]	N[5a]	3:3:3:	3:3:2:	3:3:2:	N[5a]-3:N[5a]-3:C[6]-3:	C[5a]-3:P-3:N[5a]-2:	C[5a]-3:P-3:N[5a]-2:	P(N[5a]C[5a]N[5a])2(C[6]C[6]N[6])	N[5a](C[5a]C[5a]C)(PN[5a]C[6])(N[5a]C[5a])	N[5a](C[5a]C[5a]C)(PN[5a]C[6])(N[5a]C[5a])	P(N[5a]C[5a]N[5a])2(C[6]C[6]N[6])	N[5a](C[5a]C[5a]C)(PN[5a]C[6])(N[5a]C[5a]){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(PN[5a]C[6])(N[5a]C[5a]){1|C<4>,1|H<1>}	100.4810	0.000	1	100.4810	0.000	1	100.4810	0.000	1	102.6295	2.194	4	103.8455	6.645	16	103.8455	6.645	16
945	813	813	0:SP3_SP2_SP2	P	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:P-3:	C[5a,6a]-3:C[5a,6a]-3:P-3:	P(N[5a]C[5a,6a]2)2(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a])	P(N[5a]C[5a,6a]2)2(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a]){2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a]){2|H<1>,4|C<3>}	105.9020	0.000	1	105.9020	0.000	1	105.9020	0.000	1	104.2508	7.746	12	103.8455	6.645	16	103.8455	6.645	16
945	813	813	0:SP3_SP2_SP2	P	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:P-3:	C[5a,6a]-3:C[5a]-3:P-3:	P(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(PC[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(PC[6a]N[5a])	P(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(PC[6a]N[5a]){2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(PC[6a]N[5a]){2|H<1>,4|C<3>}	100.1541	0.353	2	100.1541	0.125	2	100.1541	0.125	2	104.2508	7.746	12	103.8455	6.645	16	103.8455	6.645	16
945	813	813	0:SP3_SP2_SP2	P	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:P-3:	C[5a,6a]-3:C[5a,6a]-3:P-3:	P(N[5a]C[5a,6a]2)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PN[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PN[5a]2)	P(N[5a]C[5a,6a]2)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PN[5a]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PN[5a]2){2|H<1>,4|C<3>}	102.5223	1.730	3	102.5223	2.994	3	102.5223	2.994	3	104.2508	7.746	12	103.8455	6.645	16	103.8455	6.645	16
945	813	813	0:SP3_SP2_SP2	P	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:P-3:	C[5a,6a]-3:C[5a]-3:P-3:	P(N[5a]C[5a,6a]C[5a])3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(PN[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(PN[5a]2)	P(N[5a]C[5a,6a]C[5a])3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(PN[5a]2){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(PN[5a]2){1|H<1>,2|C<3>}	106.2055	1.477	6	106.2055	2.183	6	106.2055	2.183	6	104.2508	7.746	12	103.8455	6.645	16	103.8455	6.645	16
945	813	813	0:SP3_SP2_SP3	P	N[5a]	N[5a]	3:3:3:	3:3:2:	3:3:2:	N[5a]-3:N[5a]-3:C[6]-3:	C[5a]-3:P-3:N[5a]-2:	C[5a]-3:P-3:N[5a]-2:	P(N[5a]C[5a]N[5a])2(C[6]C[6]N[6])	N[5a](C[5a]C[5a]C[6a])(PN[5a]C[6])(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(PN[5a]C[6])(N[5a]C[5a])	P(N[5a]C[5a]N[5a])2(C[6]C[6]N[6])	N[5a](C[5a]C[5a]C[6a])(PN[5a]C[6])(N[5a]C[5a]){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(PN[5a]C[6])(N[5a]C[5a]){1|H<1>,3|C<3>}	97.1196	0.000	1	97.1196	0.000	1	97.1196	0.000	1	97.1196	0.000	1	97.1196	0.000	1	97.1196	0.000	1
945	813	945	0:SP3_SP2_SP3	P	N[5a]	P	3:4:3:	3:2:3:	4:4:3:	N[5a]-3:P-4:P-3:	C[5a]-3:N[5a]-2:P-3:	C[6]-4:C[6]-4:P-3:	P(N[5a]C[5a]N[5a])(PC[6]2Fe)(PC[6]2)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(PPP)	P(C[6]C[6]2H)2(PN[5a]P)	P(N[5a]C[5a]N[5a])(PC[6]2Fe)(PC[6]2)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(PPP){1|C<4>,1|H<1>}	P(C[6]C[6]2H)2(PN[5a]P)	110.0235	0.671	2	110.0235	0.450	2	110.0235	0.450	2	110.0235	0.450	2	110.0235	0.450	2	110.0235	0.450	2
945	818	818	0:SP3_SP2_SP2	P	C[5]	C[5]	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:Cl-1:	N[5]-3:N[5]-3:P-3:	N[5]-3:N[5]-3:P-3:	P(C[5]N[5]2)2(Cl)	C[5](N[5]C[5]C)2(PC[5]Cl)	C[5](N[5]C[5]C)2(PC[5]Cl)	P(C[5]N[5]2)2(Cl)	C[5](N[5]C[5]C)2(PC[5]Cl){2|C<4>}	C[5](N[5]C[5]C)2(PC[5]Cl){2|C<4>}	105.2140	0.000	1	105.2140	0.000	1	105.2140	0.000	1	105.2140	0.000	1	99.3018	9.404	33	99.3018	9.404	33
945	818	818	0:SP3_SP2_SP2	P	C[5]	C[5]	3:3:3:	3:2:3:	3:2:3:	C[5]-3:C[5]-3:C[5]-3:	C[5]-3:S[5]-2:P-3:	C[5]-3:S[5]-2:P-3:	P(C[5]C[5]S[5])3	C[5](C[5]N[5]H)(S[5]C[5])(PC[5]2)	C[5](C[5]N[5]H)(S[5]C[5])(PC[5]2)	P(C[5]C[5]S[5])3	C[5](C[5]N[5]H)(S[5]C[5])(PC[5]2){1|H<1>,1|N<3>}	C[5](C[5]N[5]H)(S[5]C[5])(PC[5]2){1|H<1>,1|N<3>}	101.1230	4.844	6	101.1230	23.462	6	101.1230	23.462	6	101.1230	23.462	6	99.3018	9.404	33	99.3018	9.404	33
945	818	818	0:SP3_SP2_SP2	P	C[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:C[5]-3:	N[5]-3:C[5]-3:P-3:	N[5]-3:C[5]-3:P-3:	P(C[5]C[5]N[5])3	C[5](N[5]C[5]Fe)(C[5]N[5]H)(PC[5]2)	C[5](N[5]C[5]Fe)(C[5]N[5]H)(PC[5]2)	P(C[5]C[5]N[5])3	C[5](N[5]C[5]Fe)(C[5]N[5]H)(PC[5]2){1|C<3>,1|H<1>}	C[5](N[5]C[5]Fe)(C[5]N[5]H)(PC[5]2){1|C<3>,1|H<1>}	99.3765	1.196	9	99.3765	1.431	9	99.3765	1.431	9	98.6541	4.714	26	99.3018	9.404	33	99.3018	9.404	33
945	818	818	0:SP3_SP2_SP2	P	C[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:C[5]-3:	N[5]-3:N[5]-3:P-3:	N[5]-3:N[5]-3:P-3:	P(C[5]N[5]2)3	C[5](N[5]C[5]Fe)(N[5]C[5]C)(PC[5]2)	C[5](N[5]C[5]Fe)(N[5]C[5]C)(PC[5]2)	P(C[5]N[5]2)3	C[5](N[5]C[5]Fe)(N[5]C[5]C)(PC[5]2){1|C<4>,1|H<1>}	C[5](N[5]C[5]Fe)(N[5]C[5]C)(PC[5]2){1|C<4>,1|H<1>}	98.6029	1.848	3	97.6589	3.471	15	97.6589	3.471	15	98.6541	4.714	26	99.3018	9.404	33	99.3018	9.404	33
945	818	818	0:SP3_SP2_SP2	P	C[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:C[5]-3:	N[5]-3:N[5]-3:P-3:	N[5]-3:N[5]-3:P-3:	P(C[5]N[5]2)3	C[5](N[5]C[5]Fe)(N[5]C[5]C)(PC[5]2)	C[5](N[5]C[5]Fe)(N[5]C[5]C)(PC[5]2)	P(C[5]N[5]2)3	C[5](N[5]C[5]Fe)(N[5]C[5]C)(PC[5]2){2|C<3>}	C[5](N[5]C[5]Fe)(N[5]C[5]C)(PC[5]2){2|C<3>}	98.1839	1.480	9	97.6589	3.471	15	97.6589	3.471	15	98.6541	4.714	26	99.3018	9.404	33	99.3018	9.404	33
945	818	818	0:SP3_SP2_SP2	P	C[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:C[5]-3:	N[5]-3:N[5]-3:P-3:	N[5]-3:N[5]-3:P-3:	P(C[5]N[5]2)3	C[5](N[5]C[5]Fe)(N[5]C[5]C)(PC[5]2)	C[5](N[5]C[5]Fe)(N[5]C[5]C)(PC[5]2)	P(C[5]N[5]2)3	C[5](N[5]C[5]Fe)(N[5]C[5]C)(PC[5]2){2|H<1>}	C[5](N[5]C[5]Fe)(N[5]C[5]C)(PC[5]2){2|H<1>}	95.1400	0.165	3	97.6589	3.471	15	97.6589	3.471	15	98.6541	4.714	26	99.3018	9.404	33	99.3018	9.404	33
945	818	818	0:SP3_SP2_SP2	P	C[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5]-3:C[5]-3:	N[5]-3:P-3:C[5]-3:	N[5]-3:P-3:C[5]-3:	P(C[5a]C[5a]N[5a])(C[5]C[5]N[5])2	C[5](N[5]C[5]Co)(PC[5a]C[5])(C[5]N[5]H)	C[5](N[5]C[5]Co)(PC[5a]C[5])(C[5]N[5]H)	P(C[5a]C[5a]N[5a])(C[5]C[5]N[5])2	C[5](N[5]C[5]Co)(PC[5a]C[5])(C[5]N[5]H){1|C<4>,1|H<1>}	C[5](N[5]C[5]Co)(PC[5a]C[5])(C[5]N[5]H){1|C<4>,1|H<1>}	101.6940	0.000	1	101.6940	0.000	1	101.6940	0.000	1	98.6541	4.714	26	99.3018	9.404	33	99.3018	9.404	33
945	818	818	0:SP3_SP2_SP2	P	C[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[5]-3:C[5]-3:	P-3:N[5]-3:N[5]-3:	P-3:N[5]-3:N[5]-3:	P(C[6a]C[6a]2)(C[5]N[5]2)2	C[5](PC[6a]C[5])(N[5]C[5]C)2	C[5](PC[6a]C[5])(N[5]C[5]C)2	P(C[6a]C[6a]2)(C[5]N[5]2)2	C[5](PC[6a]C[5])(N[5]C[5]C)2{4|H<1>}	C[5](PC[6a]C[5])(N[5]C[5]C)2{4|H<1>}	104.0410	0.000	1	104.0410	0.000	1	104.0410	0.000	1	98.6541	4.714	26	99.3018	9.404	33	99.3018	9.404	33
945	818	856	0:SP3_SP2_SP3	P	C[5]	N[6]	3:3:1:	4:3:3:	4:4:3:	C[5]-3:N[6]-3:H-1:	C[5,6]-4:N[5]-3:P-3:	C[6]-4:C[6]-4:P-3:	P(C[5]C[5,6]N[5])(N[6]C[6]2)(H)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(PN[6]H)	N[6](C[6]C[6]CC)2(PC[5]H)	P(C[5]C[5,6]N[5])(N[6]C[6]2)(H)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(PN[6]H){2|C<3>,4|C<4>,6|H<1>}	N[6](C[6]C[6]CC)2(PC[5]H){1|C<4>,4|H<1>}	110.2020	0.000	1	110.2020	0.000	1	110.2020	0.000	1	110.2020	0.000	1	110.2020	0.000	1	110.2020	0.000	1
945	818	909	0:SP3_SP2_SP3	P	C[5]	S	3:2:2:	3:3:3:	3:3:	C[5]-3:S-2:S-2:	N[5]-3:N[5]-3:P-3:	P-3:P-3:	P(C[5]N[5]2)(SP)2	C[5](N[5]C[5]C)2(PSS)	S(PC[5]S)2	P(C[5]N[5]2)(SP)2	C[5](N[5]C[5]C)2(PSS){2|C<4>}	S(PC[5]S)2	100.2195	1.862	8	100.2195	3.468	8	100.2195	3.468	8	100.2195	3.468	8	100.2195	3.468	8	100.2195	3.468	8
945	818	924	0:SP3_SP-NON_SP2	P	C[5]	Br	3:2:1:	3:3:3:	3:	C[5]-3:P-2:Br-1:	N[5]-3:N[5]-3:P-3:	P-3:	P(C[5]N[5]2)(PC[5])(Br)	C[5](N[5]C[6a]C[5])2(PBrP)	Br(PC[5]P)	P(C[5]N[5]2)(PC[5])(Br)	C[5](N[5]C[6a]C[5])2(PBrP){2|H<1>,4|C<3>}	Br(PC[5]P)	91.9116	0.000	1	91.9116	0.000	1	91.9116	0.000	1	91.9116	0.000	1	91.9116	0.000	1	91.9116	0.000	1
945	818	930	0:SP3_SP2_SP2	P	C[5,6]	C	3:3:3:	4:3:3:	3:3:3:	C[5,6]-3:C-3:N-3:	C[5,5,6]-4:C[5,6]-3:P-3:	C[6a]-3:P-3:C-3:	P(C[5,6]C[5,5,6]C[5,6])(CC[6a]C)(NCC)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]N)(PCN)	C(C[6a]C[6a]2)(PC[5,6]N)(CSiH)	P(C[5,6]C[5,5,6]C[5,6])(CC[6a]C)(NCC)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]N)(PCN){1|C<4>,5|H<1>}	C(C[6a]C[6a]2)(PC[5,6]N)(CSiH)	107.9640	0.000	1	107.9640	0.000	1	107.9640	0.000	1	107.9640	0.000	1	107.9640	0.000	1	110.3435	11.324	2
945	818	930	0:SP3_SP2_SP2	P	C[5]	C	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:P-3:	C[6a]-3:C[6a]-3:P-3:	P(C[6a]C[6a]2)(C[5]N[5]2)(CC[6a]2)	C[5](N[5]C[5]C)2(PC[6a]C)	C(C[6a]C[6a]2)2(PC[6a]C[5])	P(C[6a]C[6a]2)(C[5]N[5]2)(CC[6a]2)	C[5](N[5]C[5]C)2(PC[6a]C){2|C<4>}	C(C[6a]C[6a]2)2(PC[6a]C[5])	112.7230	0.000	1	112.7230	0.000	1	112.7230	0.000	1	112.7230	0.000	1	112.7230	0.000	1	110.3435	11.324	2
945	818	940	0:SP3_SP-NON_SP2	P	C[5]	P	3:2:1:	3:3:3:	3:3:	C[5]-3:P-2:Br-1:	N[5]-3:N[5]-3:P-3:	C[5]-3:P-3:	P(C[5]N[5]2)(PC[5])(Br)	C[5](N[5]C[6a]C[5])2(PBrP)	P(C[5]N[5]2)(PC[5]Br)	P(C[5]N[5]2)(PC[5])(Br)	C[5](N[5]C[6a]C[5])2(PBrP){2|H<1>,4|C<3>}	P(C[5]N[5]2)(PC[5]Br)	100.8130	0.000	1	100.8130	0.000	1	100.8130	0.000	1	100.3026	0.521	2	103.4093	40.537	4	103.4093	40.537	4
945	818	940	0:SP3_SP-NON_SP2	P	C[5]	P	3:2:1:	3:3:3:	3:3:	C[5]-3:P-2:Cl-1:	N[5]-3:N[5]-3:P-3:	C[5]-3:P-3:	P(C[5]N[5]2)(PC[5])(Cl)	C[5](N[5]C[6a]C[5])2(PClP)	P(C[5]N[5]2)(PC[5]Cl)	P(C[5]N[5]2)(PC[5])(Cl)	C[5](N[5]C[6a]C[5])2(PClP){1|B<4>,1|H<1>,4|C<3>}	P(C[5]N[5]2)(PC[5]Cl)	99.7922	0.000	1	99.7922	0.000	1	99.7922	0.000	1	100.3026	0.521	2	103.4093	40.537	4	103.4093	40.537	4
945	818	940	0:SP3_SP-NON_SP2	P	C[5]	P	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[5]-3:P-2:	N[5]-3:N[5]-3:P-3:	C[6a]-3:P-3:	P(C[6a]C[6a]2)(C[5]N[5]2)(PC[6a])	C[5](N[5]C[5]C)2(PC[6a]P)	P(C[6a]C[6a]2)(PC[6a]C[5])	P(C[6a]C[6a]2)(C[5]N[5]2)(PC[6a])	C[5](N[5]C[5]C)2(PC[6a]P){2|H<1>}	P(C[6a]C[6a]2)(PC[6a]C[5])	112.9380	0.000	1	112.9380	0.000	1	112.9380	0.000	1	106.5160	82.484	2	103.4093	40.537	4	103.4093	40.537	4
945	818	940	0:SP3_SP-NON_SP2	P	C[5]	P	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[5]-3:P-2:	N[5]-3:N[5]-3:P-3:	P-3:C[5]-3:	P(C[6a]C[6a]2)(C[5]N[5]2)(PC[5])	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(PC[6a]P)	P(PC[6a]C[5])(C[5]N[5]2)	P(C[6a]C[6a]2)(C[5]N[5]2)(PC[5])	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(PC[6a]P){2|C<3>,2|H<1>}	P(PC[6a]C[5])(C[5]N[5]2)	100.0940	0.000	1	100.0940	0.000	1	100.0940	0.000	1	106.5160	82.484	2	103.4093	40.537	4	103.4093	40.537	4
945	818	941	0:SP3_SP2_SP2	P	C[5]	N	3:2:2:	3:3:3:	3:2:	C[5]-3:N-2:N-2:	N[5]-3:N[5]-3:P-3:	P-3:N-2:	P(C[5]N[5]2)(NN)2	C[5](N[5]C[6a]C[5])2(PNN)	N(PC[5]N)(NN)	P(C[5]N[5]2)(NN)2	C[5](N[5]C[6a]C[5])2(PNN){2|Cl<1>,4|C<3>}	N(PC[5]N)(NN)	95.6081	0.680	2	95.6081	0.463	2	95.6081	0.463	2	95.6081	0.463	2	95.6081	0.463	2	95.6081	0.463	2
945	818	944	0:SP3_SP-NON_SP2	P	C[5]	I	3:1:1:	3:3:3:	3:	C[5]-3:H-1:I-1:	N[5]-3:N[5]-3:P-3:	P-3:	P(C[5]N[5]2)(H)(I)	C[5](N[5]C[6a]C[5])2(PHI)	I(PC[5]H)	P(C[5]N[5]2)(H)(I)	C[5](N[5]C[6a]C[5])2(PHI){2|H<1>,4|C<3>}	I(PC[5]H)	100.5795	1.886	2	100.5795	3.556	2	100.5795	3.556	2	100.5795	3.556	2	100.5795	3.556	2	100.5795	3.556	2
945	818	945	0:SP3_SP2_SP3	P	C[5]	P	3:3:1:	3:3:3:	3:3:1:	C[5]-3:P-3:Cl-1:	N[5]-3:N[5]-3:P-3:	C[5]-3:P-3:Cl-1:	P(C[5]N[5]2)(PC[5]Cl)(Cl)	C[5](N[5]C[5]C)2(PClP)	P(C[5]N[5]2)(PC[5]Cl)(Cl)	P(C[5]N[5]2)(PC[5]Cl)(Cl)	C[5](N[5]C[5]C)2(PClP){2|C<4>}	P(C[5]N[5]2)(PC[5]Cl)(Cl)	101.8810	0.269	2	101.8810	0.072	2	101.8810	0.072	2	101.8810	0.072	2	101.8810	0.072	2	101.8810	0.072	2
945	818	951	0:SP3_SP-NON_SP2	P	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:H-1:	N[5]-3:N[5]-3:P-3:	P-3:	P(C[5]N[5]2)(H)2	C[5](N[5]C[5]C)2(PHH)	H(PC[5]H)	P(C[5]N[5]2)(H)2	C[5](N[5]C[5]C)2(PHH){2|H<1>}	H(PC[5]H)	95.6262	0.000	1	95.6262	0.000	1	95.6262	0.000	1	97.1732	5.287	3	96.4502	14.655	5	96.4502	14.655	5
945	818	951	0:SP3_SP-NON_SP2	P	C[5]	H	3:1:1:	3:3:3:	3:	C[5]-3:H-1:I-1:	N[5]-3:N[5]-3:P-3:	P-3:	P(C[5]N[5]2)(H)(I)	C[5](N[5]C[6a]C[5])2(PHI)	H(PC[5]I)	P(C[5]N[5]2)(H)(I)	C[5](N[5]C[6a]C[5])2(PHI){2|H<1>,4|C<3>}	H(PC[5]I)	97.9467	2.643	2	97.9467	6.984	2	97.9467	6.984	2	97.1732	5.287	3	96.4502	14.655	5	96.4502	14.655	5
945	818	951	0:SP3_SP-NON_SP2	P	C[5]	H	3:3:1:	4:3:3:	3:	C[5]-3:N[6]-3:H-1:	C[5,6]-4:N[5]-3:P-3:	P-3:	P(C[5]C[5,6]N[5])(N[6]C[6]2)(H)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(PN[6]H)	H(PC[5]N[6])	P(C[5]C[5,6]N[5])(N[6]C[6]2)(H)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(PN[6]H){2|C<3>,4|C<4>,6|H<1>}	H(PC[5]N[6])	100.0630	0.000	1	100.0630	0.000	1	100.0630	0.000	1	100.0630	0.000	1	96.4502	14.655	5	96.4502	14.655	5
945	818	951	0:SP3_SP-NON_SP2	P	C[5]	H	3:4:1:	3:3:3:	3:	C[5]-3:C-4:H-1:	N[5]-3:N[5]-3:P-3:	P-3:	P(C[5]N[5]2)(CC[6a]3)(H)	C[5](N[5]C[6a]C[5])2(PCH)	H(PC[5]C)	P(C[5]N[5]2)(CC[6a]3)(H)	C[5](N[5]C[6a]C[5])2(PCH){2|H<1>,4|C<3>}	H(PC[5]C)	90.6686	0.000	1	90.6686	0.000	1	90.6686	0.000	1	90.6686	0.000	1	96.4502	14.655	5	96.4502	14.655	5
945	818	956	0:SP3_SP2_SP2	P	C[5]	N	3:3:1:	3:3:3:	3:4:4:	C[5]-3:N-3:Cl-1:	C[5,6a]-3:C[5]-3:P-3:	P-3:C-4:C-4:	P(C[5]C[5,6a]C[5])(NCC)(Cl)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(PClN)	N(PC[5]Cl)(CCCH)2	P(C[5]C[5,6a]C[5])(NCC)(Cl)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(PClN){2|C<3>,3|H<1>}	N(PC[5]Cl)(CCCH)2	102.9350	0.000	1	102.9350	0.000	1	102.9350	0.000	1	102.9350	0.000	1	105.4113	21.356	3	105.4113	21.356	3
945	818	956	0:SP3_SP2_SP2	P	C[5]	N	4:3:3:	3:3:3:	3:4:4:	C[5]-4:C[5]-3:N-3:	N[5]-3:C[5]-3:P-3:	P-3:C-4:C-4:	P(C[5]C[5,6a]2H)(C[5]C[5]N[5])(NCC)	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(PC[5]N)	N(PC[5]2)(CCHH)2	P(C[5]C[5,6a]2H)(C[5]C[5]N[5])(NCC)	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(PC[5]N){1|S<1>,3|C<3>}	N(PC[5]2)(CCHH)2	102.5560	0.000	1	102.5560	0.000	1	102.5560	0.000	1	102.5560	0.000	1	105.4113	21.356	3	105.4113	21.356	3
945	818	956	0:SP3_SP2_SP2	P	C[5]	N	6:3:3:	3:3:3:	3:4:4:	C[5x3,5x5,20x6]-6:C[5]-3:N-3:	C[5,6a]-3:P-3:C[5]-3:	P-3:C-4:C-4:	P(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5,6a]C[5])(NCC)	C[5](C[5,6a]C[5,6a]C[6a])(PC[5x3,5x5,20x6]N)(C[5]C[5]H)	N(PC[5x3,5x5,20x6]C[5])(CCCH)2	P(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5,6a]C[5])(NCC)	C[5](C[5,6a]C[5,6a]C[6a])(PC[5x3,5x5,20x6]N)(C[5]C[5]H){2|C<3>,2|H<1>}	N(PC[5x3,5x5,20x6]C[5])(CCCH)2	110.7430	0.000	1	110.7430	0.000	1	110.7430	0.000	1	110.7430	0.000	1	105.4113	21.356	3	105.4113	21.356	3
945	818	956	0:SP3_SP2_SP3	P	C[5,6]	N	3:3:3:	4:3:3:	3:4:4:	C[5,6]-3:C-3:N-3:	C[5,5,6]-4:C[5,6]-3:P-3:	P-3:C-4:C-4:	P(C[5,6]C[5,5,6]C[5,6])(CC[6a]C)(NCC)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]N)(PCN)	N(PC[5,6]C)(CCCH)(CCHH)	P(C[5,6]C[5,5,6]C[5,6])(CC[6a]C)(NCC)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]N)(PCN){1|C<4>,5|H<1>}	N(PC[5,6]C)(CCCH)(CCHH)	101.8360	0.000	1	101.8360	0.000	1	101.8360	0.000	1	101.8360	0.000	1	101.8360	0.000	1	103.3782	4.193	4
945	818	956	0:SP3_SP2_SP3	P	C[5]	N	3:3:1:	3:3:3:	3:4:4:	C[5]-3:N-3:Cl-1:	C[5]-3:N[5]-3:P-3:	P-3:C-4:C-4:	P(C[5]C[5]N[5])(NCC)(Cl)	C[5](C[5]N[5]H)(N[5]C[5]C)(PClN)	N(PC[5]Cl)(CCCH)2	P(C[5]C[5]N[5])(NCC)(Cl)	C[5](C[5]N[5]H)(N[5]C[5]C)(PClN){1|C<4>,1|S<1>}	N(PC[5]Cl)(CCCH)2	101.6720	0.000	1	101.6720	0.000	1	101.6720	0.000	1	101.6720	0.000	1	103.8923	4.704	3	103.3782	4.193	4
945	818	956	0:SP3_SP2_SP3	P	C[5]	N	3:3:2:	3:3:3:	3:4:4:	C[5]-3:N-3:C-2:	C[5]-3:P[5]-3:P-3:	P-3:C-4:C-4:	P(C[5]C[5]P[5])(NCC)(CC)	C[5](C[5]C[5x3,6x5,20x6]C[6a])(P[5]C[5x3,6x5,20x6]N)(PCN)	N(PC[5]C)(CH3)2	P(C[5]C[5]P[5])(NCC)(CC)	C[5](C[5]C[5x3,6x5,20x6]C[6a])(P[5]C[5x3,6x5,20x6]N)(PCN){2|C<3>,6|B<6>}	N(PC[5]C)(CH3)2	106.0060	0.000	1	106.0060	0.000	1	106.0060	0.000	1	106.0060	0.000	1	103.8923	4.704	3	103.3782	4.193	4
945	818	956	0:SP3_SP2_SP3	P	C[5]	N	6:3:3:	3:3:3:	3:4:4:	C[5x3,5x5,20x6]-6:C[5]-3:N-3:	C[5,6a]-3:P-3:C[5]-3:	P-3:C-4:C-4:	P(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5,6a]C[5])(NCC)	C[5](C[5,6a]C[5,6a]C[6a])(PC[5x3,5x5,20x6]N)(C[5]C[5]H)	N(PC[5x3,5x5,20x6]C[5])(CCCH)2	P(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5,6a]C[5])(NCC)	C[5](C[5,6a]C[5,6a]C[6a])(PC[5x3,5x5,20x6]N)(C[5]C[5]H){2|C<3>,3|H<1>}	N(PC[5x3,5x5,20x6]C[5])(CCCH)2	103.9990	0.000	1	103.9990	0.000	1	103.9990	0.000	1	103.9990	0.000	1	103.8923	4.704	3	103.3782	4.193	4
945	818	969	0:SP3_SP-NON_SP2	P	C[5]	Ga	3:3:3:	3:3:3:	3:4:4:	C[5]-3:Ga-3:Ga-3:	N[5]-3:N[5]-3:P-3:	P-3:C-4:C-4:	P(C[5]N[5]2)(GaCC)2	C[5](N[5]C[6a]C[5])2(PGa2)	Ga(PC[5]Ga)(CC3)2	P(C[5]N[5]2)(GaCC)2	C[5](N[5]C[6a]C[5])2(PGa2){4|C<3>,4|H<1>}	Ga(PC[5]Ga)(CC3)2	127.3895	8.302	2	127.3895	68.926	2	127.3895	68.926	2	127.3895	68.926	2	127.3895	68.926	2	127.3895	68.926	2
945	818	983	0:SP3_SP1_SP2	P	C[5]	C	3:3:2:	3:3:3:	3:2:	C[5]-3:N-3:C-2:	C[5]-3:P[5]-3:P-3:	P-3:C-2:	P(C[5]C[5]P[5])(NCC)(CC)	C[5](C[5]C[5x3,6x5,20x6]C[6a])(P[5]C[5x3,6x5,20x6]N)(PCN)	C(PC[5]N)(CC[6a])	P(C[5]C[5]P[5])(NCC)(CC)	C[5](C[5]C[5x3,6x5,20x6]C[6a])(P[5]C[5x3,6x5,20x6]N)(PCN){2|C<3>,6|B<6>}	C(PC[5]N)(CC[6a])	100.2130	0.000	1	100.2130	0.000	1	100.2130	0.000	1	100.2130	0.000	1	100.2130	0.000	1	100.2130	0.000	1
945	830	830	0:SP3_SP-NON_SP-NON	P	F	F	3:1:1:	3:	3:	N-3:F-1:F-1:	P-3:	P-3:	P(NC[6a]P)(F)2	F(PFN)	F(PFN)	P(NC[6a]P)(F)2	F(PFN)	F(PFN)	94.5564	0.102	4	94.5564	0.010	4	94.5564	0.010	4	94.5564	0.010	4	94.5564	0.010	4	94.5564	0.010	4
945	830	956	0:SP3_SP-NON_SP2	P	F	N	3:1:1:	3:	3:3:3:	N-3:F-1:F-1:	P-3:	C[6a]-3:P-3:P-3:	P(NC[6a]P)(F)2	F(PFN)	N(C[6a]C[6a]2)(PFF)2	P(NC[6a]P)(F)2	F(PFN)	N(C[6a]C[6a]2)(PFF)2	99.3096	0.448	8	99.3096	0.201	8	99.3096	0.201	8	99.3096	0.201	8	99.3096	0.201	8	99.3096	0.201	8
945	846	977	0:SP3_SP-NON_SP2	P	C[4]	S	3:3:1:	4:4:3:	3:	C[6a]-3:C[4]-3:S-1:	Ge[4]-4:Ge[4]-4:P-3:	P-3:	P(C[6a]C[6a]2)(C[4]Ge[4]2)(S)	C[4](Ge[4]C[4]CC)2(PC[6a]S)	S(PC[6a]C[4])	P(C[6a]C[6a]2)(C[4]Ge[4]2)(S)	C[4](Ge[4]C[4]CC)2(PC[6a]S){1|P<3>}	S(PC[6a]C[4])	125.4660	0.000	1	125.4660	0.000	1	125.4660	0.000	1	125.4660	0.000	1	125.4660	0.000	1	125.4660	0.000	1
945	852	956	0:SP3_SP2_SP3	P	P[3]	N	3:3:3:	3:3:3:	3:4:4:	P[3]-3:N-3:N-3:	P[3,3]-3:P[3,3]-3:P-3:	P-3:C-4:C-4:	P(P[3]P[3,3]2)(NCC)2	P[3](P[3,3]P[3,3]P[3])2(PNN)	N(PP[3]N)(CCCH)2	P(P[3]P[3,3]2)(NCC)2	P[3](P[3,3]P[3,3]P[3])2(PNN){1|P<3>}	N(PP[3]N)(CCCH)2	99.6361	3.555	2	99.6361	12.640	2	99.6361	12.640	2	99.6361	12.640	2	99.6361	12.640	2	99.6361	12.640	2
945	852	956	0:SP3_SP3_SP3	P	P[3]	N	3:3:3:	3:3:3:	3:4:4:	P[3]-3:N-3:N-3:	P[3,3]-3:P[3,3]-3:P-3:	P-3:C-4:C-4:	P(P[3]P[3,3]2)(NCC)2	P[3](P[3,3]P[3,3]P[3])2(PNN)	N(PP[3]N)(CCCH)2	P(P[3]P[3,3]2)(NCC)2	P[3](P[3,3]P[3,3]P[3])2(PNN){1|P<3>}	N(PP[3]N)(CCCH)2	100.4168	2.730	2	100.4168	7.451	2	100.4168	7.451	2	100.4168	7.451	2	100.4168	7.451	2	100.4168	7.451	2
945	856	856	0:SP3_SP2_SP2	P	N[6]	N[6]	3:3:2:	3:3:3:	3:3:3:	N[6]-3:N[6]-3:N-2:	C[6]-3:C[6]-3:P-3:	C[6]-3:C[6]-3:P-3:	P(N[6]C[6]2)2(NC[6a])	N[6](C[6]C[6]H)2(PN[6]N)	N[6](C[6]C[6]H)2(PN[6]N)	P(N[6]C[6]2)2(NC[6a])	N[6](C[6]C[6]H)2(PN[6]N){1|C<3>,2|H<1>}	N[6](C[6]C[6]H)2(PN[6]N){1|C<3>,2|H<1>}	87.6066	0.000	1	87.6066	0.000	1	87.6066	0.000	1	87.6066	0.000	1	87.6066	0.000	1	87.6066	0.000	1
945	856	893	0:SP3_SP2_SP2	P	N[6]	O	3:2:2:	3:4:3:	3:3:	N[6]-3:O-2:O-2:	C[6,6a]-3:C[6]-4:P-3:	C[6a]-3:P-3:	P(N[6]C[6,6a]C[6])(OC[6a])2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(POO)	O(C[6a]C[6a]2)(PN[6]O)	P(N[6]C[6,6a]C[6])(OC[6a])2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(POO){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a]2)(PN[6]O)	101.3254	9.608	2	101.3254	92.307	2	101.3254	92.307	2	101.3254	92.307	2	102.2751	34.145	14	102.2751	34.145	14
945	856	893	0:SP3_SP2_SP2	P	N[6]	O	3:2:2:	4:4:3:	3:3:	N[6]-3:O-2:O-2:	C[6,6]-4:C[6]-4:P-3:	C[6a]-3:P-3:	P(N[6]C[6,6]C[6])(OC[6a])2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(POO)	O(C[6a]C[6a]2)(PN[6]O)	P(N[6]C[6,6]C[6])(OC[6a])2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(POO){3|C<4>,5|H<1>}	O(C[6a]C[6a]2)(PN[6]O)	102.4313	8.465	2	102.4313	71.657	2	102.4313	71.657	2	102.4334	31.770	12	102.2751	34.145	14	102.2751	34.145	14
945	856	893	0:SP3_SP2_SP2	P	N[6]	O	3:2:2:	4:4:3:	3:3:	N[6]-3:O-2:O-2:	C[6]-4:C[6]-4:P-3:	C[6a]-3:P-3:	P(N[6]C[6]2)(OC[6a])2	N[6](C[6]C[6]CC)2(POO)	O(C[6a]C[6a]2)(PN[6]O)	P(N[6]C[6]2)(OC[6a])2	N[6](C[6]C[6]CC)2(POO){1|C<4>,4|H<1>}	O(C[6a]C[6a]2)(PN[6]O)	104.3515	4.511	4	104.3515	20.346	4	102.4338	30.869	10	102.4334	31.770	12	102.2751	34.145	14	102.2751	34.145	14
945	856	893	0:SP3_SP2_SP2	P	N[6]	O	3:2:2:	4:4:3:	3:3:	N[6]-3:O-2:O-2:	C[6]-4:C[6]-4:P-3:	C[6a]-3:P-3:	P(N[6]C[6]2)(OC[6a])2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(POO)	O(C[6a]C[6a]2)(PN[6]O)	P(N[6]C[6]2)(OC[6a])2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(POO){1|C<4>,4|H<1>}	O(C[6a]C[6a]2)(PN[6]O)	102.8721	7.147	4	102.8721	51.075	4	102.4338	30.869	10	102.4334	31.770	12	102.2751	34.145	14	102.2751	34.145	14
945	856	893	0:SP3_SP2_SP2	P	N[6]	O	3:2:2:	4:4:3:	3:3:	N[6]-3:O-2:O-2:	C[6]-4:C[6]-4:P-3:	C[6a]-3:P-3:	P(N[6]C[6]2)(OC[6a])2	N[6](C[6]C[6]HH)2(POO)	O(C[6a]C[6a]2)(PN[6]O)	P(N[6]C[6]2)(OC[6a])2	N[6](C[6]C[6]HH)2(POO){1|N<3>,4|H<1>}	O(C[6a]C[6a]2)(PN[6]O)	97.7219	1.916	2	97.7219	3.671	2	102.4338	30.869	10	102.4334	31.770	12	102.2751	34.145	14	102.2751	34.145	14
945	856	893	0:SP3_SP2_SP3	P	N[6]	O	3:2:2:	4:4:3:	3:3:	N[6]-3:O-2:O-2:	C[6]-4:C[6]-4:P-3:	C[6a]-3:P-3:	P(N[6]C[6]2)(OC[6a])2	N[6](C[6]C[6]HH)2(POO)	O(C[6a]C[6a]2)(PN[6]O)	P(N[6]C[6]2)(OC[6a])2	N[6](C[6]C[6]HH)2(POO){1|O<2>,4|H<1>}	O(C[6a]C[6a]2)(PN[6]O)	98.5431	3.128	2	98.5431	9.785	2	98.5431	9.785	2	98.5431	9.785	2	98.5431	9.785	2	98.5431	9.785	2
945	856	941	0:SP3_SP2_SP2	P	N[6]	N	3:3:2:	3:3:3:	3:3:	N[6]-3:N[6]-3:N-2:	C[6]-3:C[6]-3:P-3:	C[6a]-3:P-3:	P(N[6]C[6]2)2(NC[6a])	N[6](C[6]C[6]H)2(PN[6]N)	N(C[6a]C[6a]2)(PN[6]2)	P(N[6]C[6]2)2(NC[6a])	N[6](C[6]C[6]H)2(PN[6]N){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(PN[6]2)	104.0425	0.319	2	104.0425	0.102	2	104.0425	0.102	2	104.0425	0.102	2	104.0425	0.102	2	104.0425	0.102	2
945	856	945	0:SP3_SP2_SP3	P	N[6]	P	3:4:3:	3:3:3:	3:4:3:	N[6]-3:C-4:P-3:	C[6]-3:C[6]-3:P-3:	P-3:C-4:P-3:	P(N[6]C[6]2)(CC3)(PCP)	N[6](C[6]C[6]H)2(PCP)	P(PN[6]C)(CC3)(PCC)	P(N[6]C[6]2)(CC3)(PCP)	N[6](C[6]C[6]H)2(PCP){1|C<3>,2|H<1>}	P(PN[6]C)(CC3)(PCC)	109.8495	0.684	2	109.8495	0.468	2	109.8495	0.468	2	109.8495	0.468	2	109.8495	0.468	2	109.8495	0.468	2
945	856	945	0:SP3_SP3_SP3	P	N[6]	P	3:3:3:	4:4:3:	3:3:3:	N[6]-3:P-3:N-3:	C[6]-4:C[6]-4:P-3:	N[6]-3:P-3:N-3:	P(N[6]C[6]2)(PN[6]N)(NCC)	N[6](C[6]C[6]CC)2(PNP)	P(N[6]C[6]2)(PN[6]N)(NCC)	P(N[6]C[6]2)(PN[6]N)(NCC)	N[6](C[6]C[6]CC)2(PNP){1|C<4>,4|H<1>}	P(N[6]C[6]2)(PN[6]N)(NCC)	105.9260	0.000	1	105.9260	0.000	1	105.9260	0.000	1	105.9260	0.000	1	105.9260	0.000	1	105.9260	0.000	1
945	856	951	0:SP3_SP-NON_SP3	P	N[6]	H	3:3:1:	4:4:3:	3:	C[5]-3:N[6]-3:H-1:	C[6]-4:C[6]-4:P-3:	P-3:	P(C[5]C[5,6]N[5])(N[6]C[6]2)(H)	N[6](C[6]C[6]CC)2(PC[5]H)	H(PC[5]N[6])	P(C[5]C[5,6]N[5])(N[6]C[6]2)(H)	N[6](C[6]C[6]CC)2(PC[5]H){1|C<4>,4|H<1>}	H(PC[5]N[6])	106.3010	0.000	1	106.3010	0.000	1	106.3010	0.000	1	106.3010	0.000	1	106.3010	0.000	1	106.3010	0.000	1
945	856	956	0:SP3_SP2_SP3	P	N[6]	N	3:3:1:	3:3:3:	3:4:4:	N[6]-3:N-3:Cl-1:	C[6]-3:C[6]-3:P-3:	P-3:Si-4:Si-4:	P(N[6]C[6]2)(NSi2)(Cl)	N[6](C[6]C[6]H)2(PClN)	N(PN[6]Cl)(SiC3)2	P(N[6]C[6]2)(NSi2)(Cl)	N[6](C[6]C[6]H)2(PClN){1|C<3>,2|H<1>}	N(PN[6]Cl)(SiC3)2	103.0050	0.000	1	103.0050	0.000	1	103.0050	0.000	1	103.0050	0.000	1	108.5725	26.540	4	108.5725	26.540	4
945	856	956	0:SP3_SP2_SP3	P	N[6]	N	3:3:1:	4:4:3:	3:4:4:	N[6]-3:N-3:Cl-1:	C[6]-4:C[6]-4:P-3:	P-3:C-4:C-4:	P(N[6]C[6]2)(NCC)(Cl)	N[6](C[6]C[6]CC)2(PClN)	N(PN[6]Cl)(CCCH)2	P(N[6]C[6]2)(NCC)(Cl)	N[6](C[6]C[6]CC)2(PClN){1|C<4>,4|H<1>}	N(PN[6]Cl)(CCCH)2	105.6510	0.000	1	105.6510	0.000	1	105.6510	0.000	1	105.6510	0.000	1	108.5725	26.540	4	108.5725	26.540	4
945	856	956	0:SP3_SP2_SP3	P	N[6]	N	3:3:3:	4:4:3:	3:4:4:	N[6]-3:P-3:N-3:	C[6]-4:C[6]-4:P-3:	P-3:C-4:C-4:	P(N[6]C[6]2)(PN[6]N)(NCC)	N[6](C[6]C[6]CC)2(PNP)	N(PN[6]P)(CCHH)2	P(N[6]C[6]2)(PN[6]N)(NCC)	N[6](C[6]C[6]CC)2(PNP){1|C<4>,4|H<1>}	N(PN[6]P)(CCHH)2	114.2410	0.000	1	114.2410	0.000	1	114.2410	0.000	1	114.2410	0.000	1	108.5725	26.540	4	108.5725	26.540	4
945	856	956	0:SP3_SP2_SP3	P	N[6]	N	3:3:3:	4:4:3:	4:4:3:	C[6a]-3:N[6]-3:N-3:	C[6]-4:C[6]-4:P-3:	C[6]-4:C[6]-4:P-3:	P(C[6a]C[6a]2)(N[6]C[6]2)(NC[6]2)	N[6](C[6]C[6]HH)2(PC[6a]N)	N(C[6]C[6]2H)2(PC[6a]N[6])	P(C[6a]C[6a]2)(N[6]C[6]2)(NC[6]2)	N[6](C[6]C[6]HH)2(PC[6a]N){1|C<4>,4|H<1>}	N(C[6]C[6]2H)2(PC[6a]N[6])	111.3930	0.000	1	111.3930	0.000	1	111.3930	0.000	1	111.3930	0.000	1	108.5725	26.540	4	108.5725	26.540	4
945	863	863	0:SP3_SP2_SP2	P	O	O	2:1:1:	3:	3:	O-2:O-1:O-1:	P-3:	P-3:	P(OH)(O)2	O(POO)	O(POO)	P(OH)(O)2	O(POO)	O(POO)	116.7225	1.295	2	116.7225	1.676	2	116.7225	1.676	2	116.7225	1.676	2	116.7225	1.676	2	116.7225	1.676	2
945	863	893	0:SP3_SP2_SP3	P	O	O	2:1:1:	3:	3:1:	O-2:O-1:O-1:	P-3:	P-3:H-1:	P(OH)(O)2	O(POO)	O(POO)(H)	P(OH)(O)2	O(POO)	O(POO)(H)	109.2220	2.035	4	109.2220	4.142	4	109.2220	4.142	4	109.2220	4.142	4	111.6461	13.171	9	111.6461	13.171	9
945	863	893	0:SP3_SP2_SP3	P	O	O	2:2:1:	3:	4:3:	O-2:O-2:O-1:	P-3:	C-4:P-3:	P(OC)2(O)	O(POO)	O(CC[6a]2C[5])(POO)	P(OC)2(O)	O(POO)	O(CC[6a]2C[5])(POO)	113.7550	6.167	2	113.7550	38.037	2	113.7550	38.037	2	113.7550	38.037	2	111.6461	13.171	9	111.6461	13.171	9
945	863	893	0:SP3_SP2_SP3	P	O	O	2:2:1:	3:	6:3:	O-2:O-2:O-1:	P-3:	In[5,5]-6:P-3:	P(OIn[5,5])2(O)	O(POO)	O(In[5,5]O[5]4O)(POO)	P(OIn[5,5])2(O)	O(POO)	O(In[5,5]O[5]4O)(POO)	112.0290	0.021	2	112.0290	0.000	2	112.0290	0.000	2	112.0290	0.000	2	111.6461	13.171	9	111.6461	13.171	9
945	863	893	0:SP3_SP2_SP3	P	O	O	3:2:1:	3:	4:3:	C[6a]-3:O-2:O-1:	P-3:	C[6]-4:P-3:	P(C[6a]C[6a,6a]C[6a])(OC[6])(O)	O(PC[6a]O)	O(C[6]C[6]2H)(PC[6a]O)	P(C[6a]C[6a,6a]C[6a])(OC[6])(O)	O(PC[6a]O)	O(C[6]C[6]2H)(PC[6a]O)	116.3590	0.000	1	116.3590	0.000	1	116.3590	0.000	1	116.3590	0.000	1	111.6461	13.171	9	111.6461	13.171	9
945	880	880	0:SP3_SP3_SP3	P	Si	Si	3:4:4:	3:3:4:4:	3:3:4:4:	C[6a]-3:Si-4:Si-4:	C[6a]-3:P-3:C-4:C-4:	C[6a]-3:P-3:C-4:C-4:	P(C[6a]C[6a]2)(SiC[6a]CC)2	Si(C[6a]C[6a]2)(PC[6a]Si)(CH3)2	Si(C[6a]C[6a]2)(PC[6a]Si)(CH3)2	P(C[6a]C[6a]2)(SiC[6a]CC)2	Si(C[6a]C[6a]2)(PC[6a]Si)(CH3)2	Si(C[6a]C[6a]2)(PC[6a]Si)(CH3)2	107.6570	0.000	1	107.6570	0.000	1	107.6570	0.000	1	107.6570	0.000	1	108.7744	13.491	16	108.7744	13.491	16
945	880	880	0:SP3_SP3_SP3	P	Si	Si	3:4:4:	3:4:4:4:	3:4:4:4:	C[6a]-3:Si-4:Si-4:	P-3:C-4:C-4:C-4:	P-3:C-4:C-4:C-4:	P(C[6a]C[6a]2)(SiC3)2	Si(PC[6a]Si)(CC3)(CH3)2	Si(PC[6a]Si)(CC3)(CH3)2	P(C[6a]C[6a]2)(SiC3)2	Si(PC[6a]Si)(CC3)(CH3)2	Si(PC[6a]Si)(CC3)(CH3)2	114.4380	0.000	1	114.4380	0.000	1	112.1137	4.060	3	110.1600	13.384	5	108.7744	13.491	16	108.7744	13.491	16
945	880	880	0:SP3_SP3_SP3	P	Si	Si	3:4:4:	3:4:4:4:	3:4:4:4:	C[6a]-3:Si-4:Si-4:	P-3:C-4:C-4:C-4:	P-3:C-4:C-4:C-4:	P(C[6a]C[6a]2)(SiC3)2	Si(PC[6a]Si)(CH3)3	Si(PC[6a]Si)(CH3)3	P(C[6a]C[6a]2)(SiC3)2	Si(PC[6a]Si)(CH3)3	Si(PC[6a]Si)(CH3)3	110.9515	0.128	2	110.9515	0.016	2	112.1137	4.060	3	110.1600	13.384	5	108.7744	13.491	16	108.7744	13.491	16
945	880	880	0:SP3_SP3_SP3	P	Si	Si	3:4:4:	3:4:4:4:	3:4:4:4:	Ge[6]-3:Si-4:Si-4:	P-3:C-4:C-4:C-4:	P-3:C-4:C-4:C-4:	P(Ge[6]N[6]2)(SiC3)2	Si(PGe[6]Si)(CH3)3	Si(PGe[6]Si)(CH3)3	P(Ge[6]N[6]2)(SiC3)2	Si(PGe[6]Si)(CH3)3	Si(PGe[6]Si)(CH3)3	110.1270	0.000	1	110.1270	0.000	1	110.1270	0.000	1	110.1600	13.384	5	108.7744	13.491	16	108.7744	13.491	16
945	880	880	0:SP3_SP3_SP3	P	Si	Si	3:4:4:	3:4:4:4:	3:4:4:4:	Si[6]-3:Si-4:Si-4:	P-3:C-4:C-4:C-4:	P-3:C-4:C-4:C-4:	P(Si[6]N[6]2)(SiC3)2	Si(PSi[6]Si)(CH3)3	Si(PSi[6]Si)(CH3)3	P(Si[6]N[6]2)(SiC3)2	Si(PSi[6]Si)(CH3)3	Si(PSi[6]Si)(CH3)3	104.3320	0.000	1	104.3320	0.000	1	104.3320	0.000	1	110.1600	13.384	5	108.7744	13.491	16	108.7744	13.491	16
945	880	880	0:SP3_SP3_SP3	P	Si	Si	4:4:1:	3:4:4:3:	3:4:4:3:	Si-4:Si-4:H-1:	C[6a]-3:C-4:C-4:P-3:	C[6a]-3:C-4:C-4:P-3:	P(SiC[6a]CC)2(H)	Si(C[6a]C[6a]2)(CCCH)2(PSiH)	Si(C[6a]C[6a]2)(CCCH)2(PSiH)	P(SiC[6a]CC)2(H)	Si(C[6a]C[6a]2)(CCCH)2(PSiH)	Si(C[6a]C[6a]2)(CCCH)2(PSiH)	117.6040	0.000	1	117.6040	0.000	1	117.6040	0.000	1	117.6040	0.000	1	108.7744	13.491	16	108.7744	13.491	16
945	880	880	0:SP3_SP3_SP3	P	Si	Si	4:4:3:	3:4:4:4:	3:4:4:4:	Si-4:Si-4:C-3:	P-3:C-4:C-4:C-4:	P-3:C-4:C-4:C-4:	P(SiC3)2(COO)	Si(PSiC)(CH3)3	Si(PSiC)(CH3)3	P(SiC3)2(COO)	Si(PSiC)(CH3)3	Si(PSiC)(CH3)3	106.9600	0.000	1	106.9600	0.000	1	106.9600	0.000	1	106.3317	4.452	3	108.7744	13.491	16	108.7744	13.491	16
945	880	880	0:SP3_SP3_SP3	P	Si	Si	4:4:3:	3:4:4:4:	3:4:4:4:	Si-4:Si-4:P-3:	P-3:C-4:C-4:C-4:	P-3:C-4:C-4:C-4:	P(SiC3)2(PCP)	Si(PSiP)(CH3)3	Si(PSiP)(CH3)3	P(SiC3)2(PCP)	Si(PSiP)(CH3)3	Si(PSiP)(CH3)3	106.0175	2.883	2	106.0175	8.311	2	106.0175	8.311	2	106.3317	4.452	3	108.7744	13.491	16	108.7744	13.491	16
945	880	880	0:SP3_SP3_SP3	P	Si	Si	4:4:4:	3:4:4:4:	3:4:4:4:	Ga[5]-4:Si-4:Si-4:	P-3:C-4:C-4:C-4:	P-3:C-4:C-4:C-4:	P(Ga[5]N[5]2I)(SiC3)2	Si(PGa[5]Si)(CH3)3	Si(PGa[5]Si)(CH3)3	P(Ga[5]N[5]2I)(SiC3)2	Si(PGa[5]Si)(CH3)3	Si(PGa[5]Si)(CH3)3	107.7770	0.000	1	107.7770	0.000	1	107.7770	0.000	1	107.5557	4.861	6	108.7744	13.491	16	108.7744	13.491	16
945	880	880	0:SP3_SP3_SP3	P	Si	Si	4:4:4:	3:4:4:4:	3:4:4:4:	Ge[6]-4:Si-4:Si-4:	P-3:C-4:C-4:C-4:	P-3:C-4:C-4:C-4:	P(Ge[6]N[6]2Se)(SiC3)2	Si(PGe[6]Si)(CH3)3	Si(PGe[6]Si)(CH3)3	P(Ge[6]N[6]2Se)(SiC3)2	Si(PGe[6]Si)(CH3)3	Si(PGe[6]Si)(CH3)3	111.6550	0.000	1	111.6550	0.000	1	111.6550	0.000	1	107.5557	4.861	6	108.7744	13.491	16	108.7744	13.491	16
945	880	880	0:SP3_SP3_SP3	P	Si	Si	4:4:4:	3:4:4:4:	3:4:4:4:	Si-4:Si-4:Si-4:	P-3:C-4:C-4:C-4:	P-3:C-4:C-4:C-4:	P(SiC3)3	Si(PSi2)(CH3)3	Si(PSi2)(CH3)3	P(SiC3)3	Si(PSi2)(CH3)3	Si(PSi2)(CH3)3	106.0217	0.395	3	106.0217	0.156	3	106.0217	0.156	3	107.5557	4.861	6	108.7744	13.491	16	108.7744	13.491	16
945	880	880	0:SP3_SP3_SP3	P	Si	Si	4:4:4:	3:4:4:4:	3:4:4:4:	Si[5]-4:Si-4:Si-4:	P-3:C-4:C-4:C-4:	P-3:C-4:C-4:C-4:	P(Si[5]C[5]N[5]N)(SiC3)2	Si(PSi[5]Si)(CH3)3	Si(PSi[5]Si)(CH3)3	P(Si[5]C[5]N[5]N)(SiC3)2	Si(PSi[5]Si)(CH3)3	Si(PSi[5]Si)(CH3)3	107.8370	0.000	1	107.8370	0.000	1	107.8370	0.000	1	107.5557	4.861	6	108.7744	13.491	16	108.7744	13.491	16
945	880	885	0:SP3_SP-NON_SP3	P	Si	Ga[5]	4:4:4:	3:4:4:4:	3:3:3:1:	Ga[5]-4:Si-4:Si-4:	P-3:C-4:C-4:C-4:	N[5]-3:N[5]-3:P-3:I-1:	P(Ga[5]N[5]2I)(SiC3)2	Si(PGa[5]Si)(CH3)3	Ga[5](N[5]C[5]C)2(PSi2)(I)	P(Ga[5]N[5]2I)(SiC3)2	Si(PGa[5]Si)(CH3)3	Ga[5](N[5]C[5]C)2(PSi2)(I){2|H<1>}	107.7645	1.982	2	107.7645	3.928	2	107.7645	3.928	2	107.7645	3.928	2	107.7645	3.928	2	107.7645	3.928	2
945	880	930	0:SP3_SP2_SP3	P	Si	C	4:4:3:	3:4:4:4:	3:2:2:	Si-4:Si-4:C-3:	P-3:C-4:C-4:C-4:	P-3:O-2:O-2:	P(SiC3)2(COO)	Si(PSiC)(CH3)3	C(PSi2)(OSi)(OB)	P(SiC3)2(COO)	Si(PSiC)(CH3)3	C(PSi2)(OSi)(OB)	101.5755	1.757	2	101.5755	3.088	2	101.5755	3.088	2	101.5755	3.088	2	101.5755	3.088	2	101.5755	3.088	2
945	880	945	0:SP3_SP3_SP3	P	Si	P	4:4:3:	3:4:4:4:	4:3:3:	Si-4:Si-4:P-3:	P-3:C-4:C-4:C-4:	C-4:P-3:P-3:	P(SiC3)2(PCP)	Si(PSiP)(CH3)3	P(CSiHH)(PSi2)2	P(SiC3)2(PCP)	Si(PSiP)(CH3)3	P(CSiHH)(PSi2)2	106.2512	9.910	4	106.2512	98.217	4	106.2512	98.217	4	106.2512	98.217	4	106.2512	98.217	4	106.2512	98.217	4
945	880	951	0:SP3_SP-NON_SP3	P	Si	H	3:4:1:	3:4:4:4:	3:	Ge[6]-3:Si-4:H-1:	P-3:C-4:C-4:C-4:	P-3:	P(Ge[6]N[6]2)(SiC3)(H)	Si(PGe[6]H)(CH3)3	H(PGe[6]Si)	P(Ge[6]N[6]2)(SiC3)(H)	Si(PGe[6]H)(CH3)3	H(PGe[6]Si)	90.6694	0.000	1	90.6694	0.000	1	90.6694	0.000	1	90.6694	0.000	1	95.4250	22.352	4	95.4250	22.352	4
945	880	951	0:SP3_SP-NON_SP3	P	Si	H	4:4:1:	3:3:4:4:	3:	Si-4:Ga-4:H-1:	C[6a]-3:P-3:C-4:C-4:	P-3:	P(SiC[6a]CC)(GaC[5]CC)(H)	Si(C[6a]C[6a]2)(PGaH)(CC3)2	H(PGaSi)	P(SiC[6a]CC)(GaC[5]CC)(H)	Si(C[6a]C[6a]2)(PGaH)(CC3)2	H(PGaSi)	94.4901	0.000	1	94.4901	0.000	1	94.4901	0.000	1	94.4901	0.000	1	95.4250	22.352	4	95.4250	22.352	4
945	880	951	0:SP3_SP-NON_SP3	P	Si	H	4:4:1:	3:4:4:3:	3:	Si-4:Si-4:H-1:	C[6a]-3:C-4:C-4:P-3:	P-3:	P(SiC[6a]CC)2(H)	Si(C[6a]C[6a]2)(CCCH)2(PSiH)	H(PSi2)	P(SiC[6a]CC)2(H)	Si(C[6a]C[6a]2)(CCCH)2(PSiH)	H(PSi2)	98.2703	5.232	2	98.2703	27.376	2	98.2703	27.376	2	98.2703	27.376	2	95.4250	22.352	4	95.4250	22.352	4
945	880	984	0:SP3_SP-NON_SP3	P	Si	Ga	4:4:1:	3:3:4:4:	3:3:4:4:	Si-4:Ga-4:H-1:	C[6a]-3:P-3:C-4:C-4:	C[5]-3:P-3:C-4:C-4:	P(SiC[6a]CC)(GaC[5]CC)(H)	Si(C[6a]C[6a]2)(PGaH)(CC3)2	Ga(C[5]C[5]N[5])(PSiH)(CC3)2	P(SiC[6a]CC)(GaC[5]CC)(H)	Si(C[6a]C[6a]2)(PGaH)(CC3)2	Ga(C[5]C[5]N[5])(PSiH)(CC3)2	130.3380	0.000	1	130.3380	0.000	1	130.3380	0.000	1	130.3380	0.000	1	130.3380	0.000	1	130.3380	0.000	1
945	885	951	0:SP3_SP-NON_SP-NON	P	Ga[5]	H	4:3:1:	3:3:3:3:	3:	Ga[5]-4:C[6a]-3:H-1:	N[5]-3:N[5]-3:N[6]-3:P-3:	P-3:	P(Ga[5]N[5]2N[6])(C[6a]C[6a]2)(H)	Ga[5](N[5]C[6a]C[5])2(N[6]C[6]2)(PC[6a]H)	H(PC[6a]Ga[5])	P(Ga[5]N[5]2N[6])(C[6a]C[6a]2)(H)	Ga[5](N[5]C[6a]C[5])2(N[6]C[6]2)(PC[6a]H){1|N<3>,2|C<4>,4|C<3>,4|H<1>}	H(PC[6a]Ga[5])	92.1397	0.000	1	92.1397	0.000	1	92.1397	0.000	1	92.1397	0.000	1	92.1397	0.000	1	92.1397	0.000	1
945	890	890	0:SP3_SP3_SP3	P	As	As	4:4:4:	3:3:3:3:	3:3:3:3:	As-4:As-4:C-4:	C[6a]-3:C[6a]-3:C[6a]-3:P-3:	C[6a]-3:C[6a]-3:C[6a]-3:P-3:	P(AsC[6a]3)2(CH3)	As(C[6a]C[6a]2)3(PAsC)	As(C[6a]C[6a]2)3(PAsC)	P(AsC[6a]3)2(CH3)	As(C[6a]C[6a]2)3(PAsC)	As(C[6a]C[6a]2)3(PAsC)	102.7660	0.000	1	102.7660	0.000	1	102.7660	0.000	1	102.7660	0.000	1	105.4567	5.430	3	105.4567	5.430	3
945	890	890	0:SP3_SP3_SP3	P	As	As	4:4:4:	3:4:4:4:	3:4:4:4:	As-4:As-4:C-4:	P-3:C-4:C-4:C-4:	P-3:C-4:C-4:C-4:	P(AsC3)2(CH3)	As(PAsC)(CH3)3	As(PAsC)(CH3)3	P(AsC3)2(CH3)	As(PAsC)(CH3)3	As(PAsC)(CH3)3	106.8020	0.000	2	106.8020	0.000	2	106.8020	0.000	2	106.8020	0.000	2	105.4567	5.430	3	105.4567	5.430	3
945	890	945	0:SP3_SP3_SP3	P	As	P	3:3:4:	3:4:4:4:	3:3:4:	C[6a]-3:P-3:As-4:	P-3:C-4:C-4:C-4:	C[6a]-3:P-3:As-4:	P(C[6a]C[6a]2)(PC[6a]As)(AsC3)	As(PC[6a]P)(CH3)3	P(C[6a]C[6a]2)(PC[6a]As)(AsC3)	P(C[6a]C[6a]2)(PC[6a]As)(AsC3)	As(PC[6a]P)(CH3)3	P(C[6a]C[6a]2)(PC[6a]As)(AsC3)	95.9978	1.523	3	95.9978	2.319	3	95.9978	2.319	3	95.9978	2.319	3	95.9464	1.417	5	95.9464	1.417	5
945	890	945	0:SP3_SP3_SP3	P	As	P	3:4:3:	3:3:3:3:	3:4:3:	C[6a]-3:As-4:P-3:	C[6a]-3:C[6a]-3:C[6a]-3:P-3:	C[6a]-3:As-4:P-3:	P(C[6a]C[6a]2)(AsC[6a]3)(PC[6a]As)	As(C[6a]C[6a]2)3(PC[6a]P)	P(C[6a]C[6a]2)(AsC[6a]3)(PC[6a]As)	P(C[6a]C[6a]2)(AsC[6a]3)(PC[6a]As)	As(C[6a]C[6a]2)3(PC[6a]P)	P(C[6a]C[6a]2)(AsC[6a]3)(PC[6a]As)	95.8693	1.006	2	95.8693	1.012	2	95.8693	1.012	2	95.8693	1.012	2	95.9464	1.417	5	95.9464	1.417	5
945	893	893	0:SP3_SP2_SP2	P	O	O	2:2:1:	3:3:	3:3:	O-2:O-2:Cl-1:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(OC[6a])2(Cl)	O(C[6a]C[6a]2)(PClO)	O(C[6a]C[6a]2)(PClO)	P(OC[6a])2(Cl)	O(C[6a]C[6a]2)(PClO)	O(C[6a]C[6a]2)(PClO)	100.9910	0.000	1	100.9910	0.000	1	100.9910	0.000	1	100.9910	0.000	1	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	2:2:2:	3:3:	3:3:	O-2:O-2:N-2:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(OC[6a])2(NC)	O(C[6a]C[6a]2)(PNO)	O(C[6a]C[6a]2)(PNO)	P(OC[6a])2(NC)	O(C[6a]C[6a]2)(PNO)	O(C[6a]C[6a]2)(PNO)	107.0160	0.000	1	107.0160	0.000	1	107.0160	0.000	1	99.1235	13.940	47	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	2:2:2:	3:3:	3:3:	O-2:O-2:O-2:	C[6a]-3:P-3:	C-3:P-3:	P(OC[6a])2(OC)	O(C[6a]C[6a]2)(POO)	O(CCO)(POO)	P(OC[6a])2(OC)	O(C[6a]C[6a]2)(POO)	O(CCO)(POO)	96.3807	4.161	4	96.3807	17.311	4	96.3807	17.311	4	99.1235	13.940	47	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	2:2:2:	3:3:	3:3:	O-2:O-2:O-2:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(OC[6a])2(OC)	O(C[6a]C[6a]2)(POO)	O(C[6a]C[6a]2)(POO)	P(OC[6a])2(OC)	O(C[6a]C[6a]2)(POO)	O(C[6a]C[6a]2)(POO)	102.1564	2.337	5	102.1564	5.459	5	99.1968	12.114	42	99.1235	13.940	47	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	2:2:2:	3:3:	3:3:	O-2:O-2:O-2:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(OC[6a])3	O(C[6a]C[6a,6a]C[6a])(POO)	O(C[6a]C[6a,6a]C[6a])(POO)	P(OC[6a])3	O(C[6a]C[6a,6a]C[6a])(POO)	O(C[6a]C[6a,6a]C[6a])(POO)	98.2210	3.593	3	98.2210	12.908	3	99.1968	12.114	42	99.1235	13.940	47	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	2:2:2:	3:3:	3:3:	O-2:O-2:O-2:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(OC[6a])3	O(C[6a]C[6a]2)(POO)	O(C[6a]C[6a]2)(POO)	P(OC[6a])3	O(C[6a]C[6a]2)(POO)	O(C[6a]C[6a]2)(POO)	98.8477	3.474	34	98.8477	12.068	34	99.1968	12.114	42	99.1235	13.940	47	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	2:2:3:	3:3:	3:3:	O-2:O-2:N-3:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(OC[6a])2(NCC)	O(C[6a]C[5,6a]C[6a])(PNO)	O(C[6a]C[5,6a]C[6a])(PNO)	P(OC[6a])2(NCC)	O(C[6a]C[5,6a]C[6a])(PNO)	O(C[6a]C[5,6a]C[6a])(PNO)	99.1908	0.357	2	99.1908	0.127	2	97.7527	1.889	8	97.7527	1.889	8	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	2:2:3:	3:3:	3:3:	O-2:O-2:N-3:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(OC[6a])2(NCC)	O(C[6a]C[6a]2)(PNO)	O(C[6a]C[6a]2)(PNO)	P(OC[6a])2(NCC)	O(C[6a]C[6a]2)(PNO)	O(C[6a]C[6a]2)(PNO)	97.4884	1.245	5	97.4884	1.549	5	97.7527	1.889	8	97.7527	1.889	8	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	2:2:3:	3:3:	3:3:	O-2:O-2:N-3:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(OC[6a])2(NCP)	O(C[6a]C[6a]2)(PNO)	O(C[6a]C[6a]2)(PNO)	P(OC[6a])2(NCP)	O(C[6a]C[6a]2)(PNO)	O(C[6a]C[6a]2)(PNO)	96.1982	0.000	1	96.1982	0.000	1	97.7527	1.889	8	97.7527	1.889	8	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	3:2:2:	3:3:	3:3:	C[6a]-3:O-2:O-2:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(C[6a]C[6,6a]C[6a])(OC[6a])2	O(C[6a]C[6a]2)(PC[6a]O)	O(C[6a]C[6a]2)(PC[6a]O)	P(C[6a]C[6,6a]C[6a])(OC[6a])2	O(C[6a]C[6a]2)(PC[6a]O)	O(C[6a]C[6a]2)(PC[6a]O)	99.6766	0.513	2	99.6766	0.263	2	99.4648	0.176	4	97.7068	4.730	18	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	3:2:2:	3:3:	3:3:	C[6a]-3:O-2:O-2:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(C[6a]C[6a,6a]C[6a])(OC[6a])2	O(C[6a]C[6a]2)(PC[6a]O)	O(C[6a]C[6a]2)(PC[6a]O)	P(C[6a]C[6a,6a]C[6a])(OC[6a])2	O(C[6a]C[6a]2)(PC[6a]O)	O(C[6a]C[6a]2)(PC[6a]O)	99.0456	0.000	1	99.0456	0.000	1	99.4648	0.176	4	97.7068	4.730	18	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	3:2:2:	3:3:	3:3:	C[6a]-3:O-2:O-2:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(C[6a]C[6a]2)(OC[6a])2	O(C[6a]C[6a]2)(PC[6a]O)	O(C[6a]C[6a]2)(PC[6a]O)	P(C[6a]C[6a]2)(OC[6a])2	O(C[6a]C[6a]2)(PC[6a]O)	O(C[6a]C[6a]2)(PC[6a]O)	99.4604	0.000	1	99.4604	0.000	1	99.4648	0.176	4	97.7068	4.730	18	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	3:2:2:	3:3:	3:3:	N-3:O-2:O-2:	C-3:P-3:	C-3:P-3:	P(NSi2)(OC)2	O(CCO)(PNO)	O(CCO)(PNO)	P(NSi2)(OC)2	O(CCO)(PNO)	O(CCO)(PNO)	91.8959	0.000	1	91.8959	0.000	1	91.8959	0.000	1	97.7068	4.730	18	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	3:2:2:	3:3:	3:3:	N-3:O-2:O-2:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(NC[6a]C)(OC[6a])2	O(C[6a]C[6a]2)(PNO)	O(C[6a]C[6a]2)(PNO)	P(NC[6a]C)(OC[6a])2	O(C[6a]C[6a]2)(PNO)	O(C[6a]C[6a]2)(PNO)	100.0900	0.000	1	100.0900	0.000	1	96.8510	7.907	3	97.7068	4.730	18	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	3:2:2:	3:3:	3:3:	N-3:O-2:O-2:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(NC[6a]P)(OC[6a])2	O(C[6a]C[6a]2)(PNO)	O(C[6a]C[6a]2)(PNO)	P(NC[6a]P)(OC[6a])2	O(C[6a]C[6a]2)(PNO)	O(C[6a]C[6a]2)(PNO)	95.2315	0.276	2	95.2315	0.076	2	96.8510	7.907	3	97.7068	4.730	18	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	3:2:2:	3:3:	3:3:	N[5]-3:O-2:O-2:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(N[5]C[5,6a]C[5])(OC[6a])2	O(C[6a]C[6a]2)(PN[5]O)	O(C[6a]C[6a]2)(PN[5]O)	P(N[5]C[5,6a]C[5])(OC[6a])2	O(C[6a]C[6a]2)(PN[5]O)	O(C[6a]C[6a]2)(PN[5]O)	98.2825	0.091	2	98.2825	0.008	2	98.2825	0.008	2	97.7068	4.730	18	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	3:2:2:	3:3:	3:3:	N[6]-3:O-2:O-2:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(N[6]C[6,6]C[6])(OC[6a])2	O(C[6a]C[6a]2)(PN[6]O)	O(C[6a]C[6a]2)(PN[6]O)	P(N[6]C[6,6]C[6])(OC[6a])2	O(C[6a]C[6a]2)(PN[6]O)	O(C[6a]C[6a]2)(PN[6]O)	96.9813	0.000	1	96.9813	0.000	1	97.7312	2.153	8	97.7068	4.730	18	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	3:2:2:	3:3:	3:3:	N[6]-3:O-2:O-2:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(N[6]C[6,6a]C[6])(OC[6a])2	O(C[6a]C[6a]2)(PN[6]O)	O(C[6a]C[6a]2)(PN[6]O)	P(N[6]C[6,6a]C[6])(OC[6a])2	O(C[6a]C[6a]2)(PN[6]O)	O(C[6a]C[6a]2)(PN[6]O)	98.7677	0.000	1	98.7677	0.000	1	97.7312	2.153	8	97.7068	4.730	18	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	3:2:2:	3:3:	3:3:	N[6]-3:O-2:O-2:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(N[6]C[6]2)(OC[6a])2	O(C[6a]C[6a]2)(PN[6]O)	O(C[6a]C[6a]2)(PN[6]O)	P(N[6]C[6]2)(OC[6a])2	O(C[6a]C[6a]2)(PN[6]O)	O(C[6a]C[6a]2)(PN[6]O)	97.6834	1.639	6	97.6834	2.685	6	97.7312	2.153	8	97.7068	4.730	18	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	4:2:2:	3:3:	3:3:	C[5]-4:O-2:O-2:	C[6a]-3:P-3:	C[6a]-3:P-3:	P(C[5]C[5]2Fe)(OC[6a])2	O(C[6a]C[6a]2)(PC[5]O)	O(C[6a]C[6a]2)(PC[5]O)	P(C[5]C[5]2Fe)(OC[6a])2	O(C[6a]C[6a]2)(PC[5]O)	O(C[6a]C[6a]2)(PC[5]O)	101.9190	0.000	1	101.9190	0.000	1	101.9190	0.000	1	101.9190	0.000	1	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP2	P	O	O	5:2:2:	3:3:	3:3:	C[3x3,4,3x5,14x6]-5:O-2:O-2:	P-3:C-3:	P-3:C-3:	P(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(OC)2	O(PC[3x3,4,3x5,14x6]O)(CCO)	O(PC[3x3,4,3x5,14x6]O)(CCO)	P(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(OC)2	O(PC[3x3,4,3x5,14x6]O)(CCO)	O(PC[3x3,4,3x5,14x6]O)(CCO)	92.0426	0.000	1	92.0426	0.000	1	92.0426	0.000	1	92.0426	0.000	1	98.6119	11.034	76	98.6119	11.034	76
945	893	893	0:SP3_SP2_SP3	P	O	O	2:2:2:	3:3:	4:3:	O-2:O-2:O-2:	C[6a]-3:P-3:	C-4:P-3:	P(OC[6a])2(OC)	O(C[6a]C[6a]2)(POO)	O(CCCH)(POO)	P(OC[6a])2(OC)	O(C[6a]C[6a]2)(POO)	O(CCCH)(POO)	102.5497	4.824	4	102.5497	23.268	4	101.2479	18.030	6	101.2479	18.030	6	101.2479	18.030	6	101.2479	18.030	6
945	893	893	0:SP3_SP2_SP3	P	O	O	2:2:2:	3:3:	4:3:	O-2:O-2:O-2:	C[6a]-3:P-3:	C-4:P-3:	P(OC[6a])2(OC)	O(C[6a]C[6a]2)(POO)	O(CC[3x6]HH)(POO)	P(OC[6a])2(OC)	O(C[6a]C[6a]2)(POO)	O(CC[3x6]HH)(POO)	98.6442	0.101	2	98.6442	0.010	2	101.2479	18.030	6	101.2479	18.030	6	101.2479	18.030	6	101.2479	18.030	6
945	893	893	0:SP3_SP3_SP3	P	O	O	2:2:1:	4:3:	4:3:	O-2:O-2:O-1:	C-4:P-3:	C-4:P-3:	P(OC)2(O)	O(CC[6a]2C[5])(POO)	O(CC[6a]2C[5])(POO)	P(OC)2(O)	O(CC[6a]2C[5])(POO)	O(CC[6a]2C[5])(POO)	108.8630	0.000	1	108.8630	0.000	1	108.8630	0.000	1	108.8630	0.000	1	103.6499	17.388	17	103.6499	17.388	17
945	893	893	0:SP3_SP3_SP3	P	O	O	2:2:1:	6:3:	6:3:	O-2:O-2:O-1:	In[5,5]-6:P-3:	In[5,5]-6:P-3:	P(OIn[5,5])2(O)	O(In[5,5]O[5]4O)(POO)	O(In[5,5]O[5]4O)(POO)	P(OIn[5,5])2(O)	O(In[5,5]O[5]4O)(POO)	O(In[5,5]O[5]4O)(POO)	112.8840	0.000	1	112.8840	0.000	1	112.8840	0.000	1	112.8840	0.000	1	103.6499	17.388	17	103.6499	17.388	17
945	893	893	0:SP3_SP3_SP3	P	O	O	2:2:2:	3:1:	3:1:	O-2:O-2:O-2:	P-3:H-1:	P-3:H-1:	P(OH)2(OO)	O(POO)(H)	O(POO)(H)	P(OH)2(OO)	O(POO)(H)	O(POO)(H)	101.0070	0.000	1	101.0070	0.000	1	101.0070	0.000	1	101.0070	0.000	1	103.6499	17.388	17	103.6499	17.388	17
945	893	893	0:SP3_SP3_SP3	P	O	O	2:2:2:	3:2:	3:1:	O-2:O-2:O-2:	P-3:O-2:	P-3:H-1:	P(OH)2(OO)	O(POO)(OH)	O(POO)(H)	P(OH)2(OO)	O(POO)(OH)	O(POO)(H)	109.5640	0.259	2	109.5640	0.067	2	109.5640	0.067	2	109.5640	0.067	2	103.6499	17.388	17	103.6499	17.388	17
945	893	893	0:SP3_SP3_SP3	P	O	O	2:2:2:	4:3:	4:3:	O-2:O-2:C-2:	C[5,6]-4:P-3:	C[5,6]-4:P-3:	P(OC[5,6])2(CN)	O(C[5,6]C[5,5,6]C[5,6]C[6a])(PCO)	O(C[5,6]C[5,5,6]C[5,6]C[6a])(PCO)	P(OC[5,6])2(CN)	O(C[5,6]C[5,5,6]C[5,6]C[6a])(PCO)	O(C[5,6]C[5,5,6]C[5,6]C[6a])(PCO)	106.4720	0.000	1	106.4720	0.000	1	106.4720	0.000	1	106.4720	0.000	1	103.6499	17.388	17	103.6499	17.388	17
945	893	893	0:SP3_SP3_SP3	P	O	O	2:2:4:	4:3:	4:3:	O-2:O-2:C-4:	C[5]-4:P-3:	C[5]-4:P-3:	P(OC[5])2(CC3)	O(C[5]C[5]2Fe)(PCO)	O(C[5]C[5]2Fe)(PCO)	P(OC[5])2(CC3)	O(C[5]C[5]2Fe)(PCO)	O(C[5]C[5]2Fe)(PCO)	100.7195	0.189	2	100.7195	0.036	2	100.7195	0.036	2	100.7195	0.036	2	103.6499	17.388	17	103.6499	17.388	17
945	893	893	0:SP3_SP3_SP3	P	O	O	3:2:2:	3:4:	3:4:	C[6a]-3:O-2:O-2:	P-3:C-4:	P-3:C-4:	P(C[6a]C[6a,6a]C[6a])(OC)2	O(PC[6a]O)(CCHH)	O(PC[6a]O)(CCHH)	P(C[6a]C[6a,6a]C[6a])(OC)2	O(PC[6a]O)(CCHH)	O(PC[6a]O)(CCHH)	99.0115	0.000	1	99.0115	0.000	1	99.0115	0.000	1	99.0115	0.000	1	103.6499	17.388	17	103.6499	17.388	17
945	893	893	0:SP3_SP3_SP3	P	O	O	3:2:2:	4:3:	4:3:	C[6a]-3:O-2:O-2:	C-4:P-3:	C-4:P-3:	P(C[6a]C[6a]2)(OC)2	O(CC[5]CC)(PC[6a]O)	O(CC[5]CC)(PC[6a]O)	P(C[6a]C[6a]2)(OC)2	O(CC[5]CC)(PC[6a]O)	O(CC[5]CC)(PC[6a]O)	101.2630	0.000	1	101.2630	0.000	1	101.2630	0.000	1	100.8636	0.274	5	103.6499	17.388	17	103.6499	17.388	17
945	893	893	0:SP3_SP3_SP3	P	O	O	3:2:2:	4:3:	4:3:	C[6a]-3:O-2:O-2:	C[5]-4:P-3:	C[5]-4:P-3:	P(C[6a]C[6a]2)(OC[5])2	O(C[5]C[5]2Fe)(PC[6a]O)	O(C[5]C[5]2Fe)(PC[6a]O)	P(C[6a]C[6a]2)(OC[5])2	O(C[5]C[5]2Fe)(PC[6a]O)	O(C[5]C[5]2Fe)(PC[6a]O)	101.5500	0.000	1	101.5500	0.000	1	101.5500	0.000	1	100.8636	0.274	5	103.6499	17.388	17	103.6499	17.388	17
945	893	893	0:SP3_SP3_SP3	P	O	O	3:2:2:	4:3:	4:3:	N-3:O-2:O-2:	C-4:P-3:	C-4:P-3:	P(NC[6]H)(OC)2	O(CC[6a]2C[5])(PNO)	O(CC[6a]2C[5])(PNO)	P(NC[6]H)(OC)2	O(CC[6a]2C[5])(PNO)	O(CC[6a]2C[5])(PNO)	100.5017	0.192	3	100.5017	0.037	3	100.5017	0.037	3	100.8636	0.274	5	103.6499	17.388	17	103.6499	17.388	17
945	893	893	0:SP3_SP3_SP3	P	O	O	4:2:2:	3:4:	3:4:	C[5]-4:O-2:O-2:	P-3:C-4:	P-3:C-4:	P(C[5]C[5]2Fe)(OC)2	O(PC[5]O)(CCHH)	O(PC[5]O)(CCHH)	P(C[5]C[5]2Fe)(OC)2	O(PC[5]O)(CCHH)	O(PC[5]O)(CCHH)	102.9685	0.890	2	102.9685	0.793	2	102.9750	0.396	3	102.9750	0.396	3	103.6499	17.388	17	103.6499	17.388	17
945	893	893	0:SP3_SP3_SP3	P	O	O	4:2:2:	3:4:	3:4:	C[5]-4:O-2:O-2:	P-3:C-4:	P-3:C-4:	P(C[5]C[5]2Fe)(OC)2	O(PC[5]O)(CH3)	O(PC[5]O)(CH3)	P(C[5]C[5]2Fe)(OC)2	O(PC[5]O)(CH3)	O(PC[5]O)(CH3)	102.9880	0.000	1	102.9880	0.000	1	102.9750	0.396	3	102.9750	0.396	3	103.6499	17.388	17	103.6499	17.388	17
945	893	941	0:SP3_SP2_SP2	P	O	N	2:2:1:	3:3:	3:3:	O-2:N-2:Cl-1:	C[6a]-3:P-3:	P-3:P-3:	P(OC[6a])(NP)(Cl)	O(C[6a]C[6a]2)(PClN)	N(PClO)2	P(OC[6a])(NP)(Cl)	O(C[6a]C[6a]2)(PClN)	N(PClO)2	100.5270	0.272	2	100.5270	0.074	2	100.5270	0.074	2	100.5270	0.074	2	99.9219	0.547	4	99.9219	0.547	4
945	893	941	0:SP3_SP2_SP2	P	O	N	2:2:2:	3:3:	3:2:	O-2:O-2:N-2:	C[6a]-3:P-3:	P-3:C-2:	P(OC[6a])2(NC)	O(C[6a]C[6a]2)(PNO)	N(POO)(CS)	P(OC[6a])2(NC)	O(C[6a]C[6a]2)(PNO)	N(POO)(CS)	99.3167	0.320	2	99.3167	0.102	2	99.3167	0.102	2	99.3167	0.102	2	99.9219	0.547	4	99.9219	0.547	4
945	893	956	0:SP3_SP2_SP2	P	O	N	2:2:3:	3:3:	4:4:3:	O-2:O-2:N-3:	C[6a]-3:P-3:	C-4:C-4:P-3:	P(OC[6a])2(NCC)	O(C[6a]C[5,6a]C[6a])(PNO)	N(CC[6a]CH)2(POO)	P(OC[6a])2(NCC)	O(C[6a]C[5,6a]C[6a])(PNO)	N(CC[6a]CH)2(POO)	102.7486	9.757	2	102.7486	95.202	2	101.8551	32.034	14	101.8551	32.034	14	100.6359	24.600	28	100.6359	24.600	28
945	893	956	0:SP3_SP2_SP2	P	O	N	2:2:3:	3:3:	4:4:3:	O-2:O-2:N-3:	C[6a]-3:P-3:	C-4:C-4:P-3:	P(OC[6a])2(NCC)	O(C[6a]C[5,6a]C[6a])(PNO)	N(CH3)2(POO)	P(OC[6a])2(NCC)	O(C[6a]C[5,6a]C[6a])(PNO)	N(CH3)2(POO)	102.2239	9.611	2	102.2239	92.374	2	101.8551	32.034	14	101.8551	32.034	14	100.6359	24.600	28	100.6359	24.600	28
945	893	956	0:SP3_SP2_SP2	P	O	N	2:2:3:	3:3:	4:4:3:	O-2:O-2:N-3:	C[6a]-3:P-3:	C-4:C-4:P-3:	P(OC[6a])2(NCC)	O(C[6a]C[6a]2)(PNO)	N(CCCH)(CH3)(POO)	P(OC[6a])2(NCC)	O(C[6a]C[6a]2)(PNO)	N(CCCH)(CH3)(POO)	102.3246	7.770	2	102.3246	60.378	2	101.8551	32.034	14	101.8551	32.034	14	100.6359	24.600	28	100.6359	24.600	28
945	893	956	0:SP3_SP2_SP2	P	O	N	2:2:3:	3:3:	4:4:3:	O-2:O-2:N-3:	C[6a]-3:P-3:	C-4:C-4:P-3:	P(OC[6a])2(NCC)	O(C[6a]C[6a]2)(PNO)	N(CCHH)2(POO)	P(OC[6a])2(NCC)	O(C[6a]C[6a]2)(PNO)	N(CCHH)2(POO)	99.3154	2.959	2	99.3154	8.758	2	101.8551	32.034	14	101.8551	32.034	14	100.6359	24.600	28	100.6359	24.600	28
945	893	956	0:SP3_SP2_SP2	P	O	N	2:2:3:	3:3:	4:4:3:	O-2:O-2:N-3:	C[6a]-3:P-3:	C-4:C-4:P-3:	P(OC[6a])2(NCC)	O(C[6a]C[6a]2)(PNO)	N(CC[6a]2H)(CCCH)(POO)	P(OC[6a])2(NCC)	O(C[6a]C[6a]2)(PNO)	N(CC[6a]2H)(CCCH)(POO)	101.8749	5.212	4	101.8749	27.165	4	101.8551	32.034	14	101.8551	32.034	14	100.6359	24.600	28	100.6359	24.600	28
945	893	956	0:SP3_SP2_SP2	P	O	N	2:2:3:	3:3:	4:4:3:	O-2:O-2:N-3:	C[6a]-3:P-3:	C-4:C-4:P-3:	P(OC[6a])2(NCC)	O(C[6a]C[6a]2)(PNO)	N(CC[6a]CH)2(POO)	P(OC[6a])2(NCC)	O(C[6a]C[6a]2)(PNO)	N(CC[6a]CH)2(POO)	102.6231	7.864	2	102.6231	61.848	2	101.8551	32.034	14	101.8551	32.034	14	100.6359	24.600	28	100.6359	24.600	28
945	893	956	0:SP3_SP2_SP2	P	O	N	2:3:3:	3:3:	4:4:3:	O-2:N-3:N-3:	C[5]-3:P-3:	C-4:C-4:P-3:	P(OC[5])(NCC)2	O(C[5]N[5,6]P[5])(PNN)	N(CCCH)2(PNO)	P(OC[5])(NCC)2	O(C[5]N[5,6]P[5])(PNN)	N(CCCH)2(PNO)	96.9162	0.520	2	96.9162	0.270	2	96.9162	0.270	2	96.9162	0.270	2	100.6359	24.600	28	100.6359	24.600	28
945	893	956	0:SP3_SP2_SP2	P	O	N	3:2:2:	3:3:	3:3:3:	N-3:O-2:O-2:	C[6a]-3:P-3:	C[6a]-3:P-3:P-3:	P(NC[6a]P)(OC[6a])2	O(C[6a]C[6a]2)(PNO)	N(C[6a]C[6a]2)(POO)2	P(NC[6a]P)(OC[6a])2	O(C[6a]C[6a]2)(PNO)	N(C[6a]C[6a]2)(POO)2	98.8373	3.643	4	98.8373	13.270	4	98.8373	13.270	4	98.8373	13.270	4	100.6359	24.600	28	100.6359	24.600	28
945	893	956	0:SP3_SP2_SP2	P	O	N	3:2:2:	3:3:	3:4:3:	N-3:O-2:O-2:	C[6a]-3:P-3:	C[6a]-3:C-4:P-3:	P(NC[6a]C)(OC[6a])2	O(C[6a]C[6a]2)(PNO)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(POO)	P(NC[6a]C)(OC[6a])2	O(C[6a]C[6a]2)(PNO)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(POO)	98.6197	7.172	2	98.6197	51.436	2	98.6197	51.436	2	98.6197	51.436	2	100.6359	24.600	28	100.6359	24.600	28
945	893	956	0:SP3_SP2_SP2	P	O	N	3:2:2:	3:3:	4:4:3:	N-3:O-2:O-2:	C-3:P-3:	Si-4:Si-4:P-3:	P(NSi2)(OC)2	O(CCO)(PNO)	N(SiSi3)(SiC3)(POO)	P(NSi2)(OC)2	O(CCO)(PNO)	N(SiSi3)(SiC3)(POO)	99.9873	2.305	2	99.9873	5.312	2	99.9873	5.312	2	99.9873	5.312	2	100.6359	24.600	28	100.6359	24.600	28
945	893	956	0:SP3_SP2_SP2	P	O	N	3:3:2:	3:3:	4:4:3:	N-3:N-3:O-2:	C-3:P-3:	C-4:C-4:P-3:	P(NCC)2(OC)	O(COP)(PNN)	N(CCCH)2(PNO)	P(NCC)2(OC)	O(COP)(PNN)	N(CCCH)2(PNO)	97.0023	0.335	2	97.0023	0.112	2	97.0023	0.112	2	97.0023	0.112	2	100.6359	24.600	28	100.6359	24.600	28
945	893	956	0:SP3_SP2_SP2	P	O	N	4:2:3:	3:3:	3:4:4:	C[5]-4:O-2:N-3:	C[6a]-3:P-3:	P-3:C-4:C-4:	P(C[5]C[5]2Fe)(OC[6a])(NCC)	O(C[6a]C[6a]2)(PC[5]N)	N(PC[5]O)(CCHH)2	P(C[5]C[5]2Fe)(OC[6a])(NCC)	O(C[6a]C[6a]2)(PC[5]N)	N(PC[5]O)(CCHH)2	105.7165	1.548	2	105.7165	2.396	2	105.7165	2.396	2	105.7165	2.396	2	100.6359	24.600	28	100.6359	24.600	28
945	893	956	0:SP3_SP2_SP3	P	O	N	2:2:3:	3:3:	4:4:3:	O-2:O-2:N-3:	C[6a]-3:P-3:	C-4:P-4:P-3:	P(OC[6a])2(NCP)	O(C[6a]C[6a]2)(PNO)	N(CCHH)(PO3)(POO)	P(OC[6a])2(NCP)	O(C[6a]C[6a]2)(PNO)	N(CCHH)(PO3)(POO)	99.6006	5.055	2	99.6006	25.553	2	99.6006	25.553	2	99.6006	25.553	2	97.1674	33.998	10	97.1674	33.998	10
945	893	956	0:SP3_SP2_SP3	P	O	N	3:2:2:	4:3:	3:3:1:	N-3:O-2:O-2:	C-4:P-3:	C[6]-3:P-3:H-1:	P(NC[6]H)(OC)2	O(CC[6a]2C[5])(PNO)	N(C[6]C[6]N[6])(POO)(H)	P(NC[6]H)(OC)2	O(CC[6a]2C[5])(PNO)	N(C[6]C[6]N[6])(POO)(H)	93.4557	2.623	6	93.4557	6.881	6	93.4557	6.881	6	93.4557	6.881	6	97.1674	33.998	10	97.1674	33.998	10
945	893	956	0:SP3_SP2_SP3	P	O	N	4:2:3:	3:3:	3:4:4:	C[5]-4:O-2:N-3:	C[6a]-3:P-3:	P-3:C-4:C-4:	P(C[5]C[5]2Fe)(OC[6a])(NCC)	O(C[6a]C[6a]2)(PC[5]N)	N(PC[5]O)(CCHH)2	P(C[5]C[5]2Fe)(OC[6a])(NCC)	O(C[6a]C[6a]2)(PC[5]N)	N(PC[5]O)(CCHH)2	105.8695	0.268	2	105.8695	0.072	2	105.8695	0.072	2	105.8695	0.072	2	97.1674	33.998	10	97.1674	33.998	10
945	893	983	0:SP3_SP1_SP3	P	O	C	2:2:2:	4:3:	3:1:	O-2:O-2:C-2:	C[5,6]-4:P-3:	P-3:N-1:	P(OC[5,6])2(CN)	O(C[5,6]C[5,5,6]C[5,6]C[6a])(PCO)	C(POO)(N)	P(OC[5,6])2(CN)	O(C[5,6]C[5,5,6]C[5,6]C[6a])(PCO)	C(POO)(N)	99.3307	6.755	2	99.3307	45.625	2	99.3307	45.625	2	99.3307	45.625	2	99.3307	45.625	2	99.3307	45.625	2
945	907	907	0:SP3_SP3_SP3	P	Ge[4]	Ge[4]	4:4:4:	3:3:3:1:	3:3:3:1:	Ge[4]-4:Ge[4]-4:C-4:	N[4]-3:N[4]-3:P-3:Cl-1:	N[4]-3:N[4]-3:P-3:Cl-1:	P(Ge[4]N[4]2Cl)2(CC3)	Ge[4](N[4]Si[4]C)2(PGe[4]C)(Cl)	Ge[4](N[4]Si[4]C)2(PGe[4]C)(Cl)	P(Ge[4]N[4]2Cl)2(CC3)	Ge[4](N[4]Si[4]C)2(PGe[4]C)(Cl){2|C<4>}	Ge[4](N[4]Si[4]C)2(PGe[4]C)(Cl){2|C<4>}	107.6630	0.000	1	107.6630	0.000	1	107.6630	0.000	1	107.6630	0.000	1	107.6630	0.000	1	107.6630	0.000	1
945	909	909	0:SP3_SP3_SP3	P	S	S	2:2:4:	5:3:	5:3:	S-2:S-2:C-4:	C[3x3,4,3x5,14x6]-5:P-3:	C[3x3,4,3x5,14x6]-5:P-3:	P(SC[3x3,4,3x5,14x6])2(CC3)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(PCS)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(PCS)	P(SC[3x3,4,3x5,14x6])2(CC3)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(PCS)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(PCS)	98.4350	0.076	2	98.4350	0.006	2	98.4350	0.006	2	98.4350	0.006	2	101.7067	7.257	6	101.7067	7.257	6
945	909	909	0:SP3_SP3_SP3	P	S	S	3:2:2:	3:3:	3:3:	C[5]-3:S-2:S-2:	P-3:P-3:	P-3:P-3:	P(C[5]N[5]2)(SP)2	S(PC[5]S)2	S(PC[5]S)2	P(C[5]N[5]2)(SP)2	S(PC[5]S)2	S(PC[5]S)2	103.3425	1.179	4	103.3425	1.390	4	103.3425	1.390	4	103.3425	1.390	4	101.7067	7.257	6	101.7067	7.257	6
945	909	956	0:SP3_SP2_SP2	P	S	N	3:3:2:	3:3:	4:4:3:	N-3:N-3:S-2:	C-3:P-3:	C-4:C-4:P-3:	P(NCC)2(SC)	S(CPS)(PNN)	N(CCCH)2(PNS)	P(NCC)2(SC)	S(CPS)(PNN)	N(CCCH)2(PNS)	96.7194	2.588	4	96.7194	6.698	4	99.1631	18.376	6	99.1631	18.376	6	99.1631	18.376	6	99.1631	18.376	6
945	909	956	0:SP3_SP2_SP2	P	S	N	3:3:2:	3:3:	4:4:3:	N-3:N-3:S-2:	C-3:P-3:	C-4:C-4:P-3:	P(NCC)2(SC)	S(CPS)(PNN)	N(CCHH)2(PNS)	P(NCC)2(SC)	S(CPS)(PNN)	N(CCHH)2(PNS)	104.0505	0.350	2	104.0505	0.123	2	99.1631	18.376	6	99.1631	18.376	6	99.1631	18.376	6	99.1631	18.376	6
945	924	924	0:SP3_SP-NON_SP-NON	P	Br	Br	3:1:1:	3:	3:	C-3:Br-1:Br-1:	P-3:	P-3:	P(CC[5]2)(Br)2	Br(PBrC)	Br(PBrC)	P(CC[5]2)(Br)2	Br(PBrC)	Br(PBrC)	96.7354	0.982	2	96.7354	0.965	2	96.7354	0.965	2	96.7354	0.965	2	97.7607	1.729	4	97.7607	1.729	4
945	924	924	0:SP3_SP-NON_SP-NON	P	Br	Br	4:1:1:	3:	3:	C[5]-4:Br-1:Br-1:	P-3:	P-3:	P(C[5]C[5]2Fe)(Br)2	Br(PC[5]Br)	Br(PC[5]Br)	P(C[5]C[5]2Fe)(Br)2	Br(PC[5]Br)	Br(PC[5]Br)	98.7860	0.136	2	98.7860	0.019	2	98.7860	0.019	2	98.7860	0.019	2	97.7607	1.729	4	97.7607	1.729	4
945	924	930	0:SP3_SP-NON_SP2	P	Br	C	3:1:1:	3:	3:3:3:	C-3:Br-1:Br-1:	P-3:	C[5]-3:C[5]-3:P-3:	P(CC[5]2)(Br)2	Br(PBrC)	C(C[5]N[5]2)2(PBr2)	P(CC[5]2)(Br)2	Br(PBrC)	C(C[5]N[5]2)2(PBr2)	105.8218	5.048	4	105.8218	25.485	4	105.8218	25.485	4	105.8218	25.485	4	105.8218	25.485	4	105.8218	25.485	4
945	924	940	0:SP3_SP-NON_SP-NON	P	Br	P	3:2:1:	3:	3:3:	C[5]-3:P-2:Br-1:	P-3:	C[5]-3:P-3:	P(C[5]N[5]2)(PC[5])(Br)	Br(PC[5]P)	P(C[5]N[5]2)(PC[5]Br)	P(C[5]N[5]2)(PC[5])(Br)	Br(PC[5]P)	P(C[5]N[5]2)(PC[5]Br)	111.7600	0.000	1	111.7600	0.000	1	111.7600	0.000	1	111.7600	0.000	1	111.7600	0.000	1	111.7600	0.000	1
945	924	956	0:SP3_SP-NON_SP2	P	Br	N	3:3:1:	3:	4:4:3:	N-3:N-3:Br-1:	P-3:	C[5]-4:Si-4:P-3:	P(NC[5]Si)2(Br)	Br(PNN)	N(C[5]C[5]2Fe)(SiC3)(PBrN)	P(NC[5]Si)2(Br)	Br(PNN)	N(C[5]C[5]2Fe)(SiC3)(PBrN)	101.2330	0.564	2	101.2330	0.318	2	101.2330	0.318	2	101.2330	0.318	2	101.2330	0.318	2	101.2330	0.318	2
945	927	927	0:SP3_SP2_SP2	P	B[6a]	B[6a]	3:3:3:	3:3:3:	3:3:3:	B[6a]-3:B[6a]-3:B[6a]-3:	N[6a]-3:N[6a]-3:P-3:	N[6a]-3:N[6a]-3:P-3:	P(B[6a]N[6a]2)3	B[6a](N[6a]C[6a,6a]H)2(PB[6a]2)	B[6a](N[6a]C[6a,6a]H)2(PB[6a]2)	P(B[6a]N[6a]2)3	B[6a](N[6a]C[6a,6a]H)2(PB[6a]2){3|C<3>}	B[6a](N[6a]C[6a,6a]H)2(PB[6a]2){3|C<3>}	107.4167	0.028	3	107.4167	0.001	3	107.4167	0.001	3	108.5110	4.791	4	108.5110	4.791	4	108.5110	4.791	4
945	927	927	0:SP3_SP2_SP2	P	B[6a]	B[6a]	3:3:3:	3:3:3:	3:3:3:	B[6a]-3:B[6a]-3:C[6a]-3:	N[6a]-3:N[6a]-3:P-3:	N[6a]-3:N[6a]-3:P-3:	P(B[6a]N[6a]2)2(C[6a]C[6a]2)	B[6a](N[6a]C[6a,6a]H)2(PB[6a]C[6a])	B[6a](N[6a]C[6a,6a]H)2(PB[6a]C[6a])	P(B[6a]N[6a]2)2(C[6a]C[6a]2)	B[6a](N[6a]C[6a,6a]H)2(PB[6a]C[6a]){3|C<3>}	B[6a](N[6a]C[6a,6a]H)2(PB[6a]C[6a]){3|C<3>}	111.7940	0.000	1	111.7940	0.000	1	111.7940	0.000	1	108.5110	4.791	4	108.5110	4.791	4	108.5110	4.791	4
945	930	930	0:SP3_SP2_SP2	P	C	C	3:3:3:	3:2:4:	3:2:4:	C[6a]-3:C-3:C-3:	P-3:N-2:C-4:	P-3:N-2:C-4:	P(C[6a]C[6a]2)(CCN)2	C(PC[6a]C)(NC[6a])(CC3)	C(PC[6a]C)(NC[6a])(CC3)	P(C[6a]C[6a]2)(CCN)2	C(PC[6a]C)(NC[6a])(CC3)	C(PC[6a]C)(NC[6a])(CC3)	98.5139	0.000	1	98.5139	0.000	1	98.5139	0.000	1	98.5139	0.000	1	99.2857	29.145	27	99.2857	29.145	27
945	930	930	0:SP3_SP2_SP2	P	C	C	3:3:3:	3:3:1:	3:3:1:	C-3:C-3:P-3:	C[6a]-3:P-3:O-1:	C[6a]-3:P-3:O-1:	P(CC[6a]O)2(PPP)	C(C[6a]C[6a]2)(PCP)(O)	C(C[6a]C[6a]2)(PCP)(O)	P(CC[6a]O)2(PPP)	C(C[6a]C[6a]2)(PCP)(O)	C(C[6a]C[6a]2)(PCP)(O)	94.5358	2.070	3	94.5358	4.285	3	94.5358	4.285	3	96.8845	20.026	15	99.2857	29.145	27	99.2857	29.145	27
945	930	930	0:SP3_SP2_SP2	P	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C-3:P-3:H-1:	C-3:P-3:H-1:	P(C[6a]C[6a]2)(CCH)2	C(CC[6a]H)(PC[6a]C)(H)	C(CC[6a]H)(PC[6a]C)(H)	P(C[6a]C[6a]2)(CCH)2	C(CC[6a]H)(PC[6a]C)(H)	C(CC[6a]H)(PC[6a]C)(H)	102.3990	0.000	1	102.3990	0.000	1	102.3990	0.000	1	96.8845	20.026	15	99.2857	29.145	27	99.2857	29.145	27
945	930	930	0:SP3_SP2_SP2	P	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C[5a]-3:P-3:O-1:	C[5a]-3:P-3:O-1:	P(C[6a]C[6a]2)(CC[5a]O)2	C(C[5a]C[5a]2)(PC[6a]C)(O)	C(C[5a]C[5a]2)(PC[6a]C)(O)	P(C[6a]C[6a]2)(CC[5a]O)2	C(C[5a]C[5a]2)(PC[6a]C)(O)	C(C[5a]C[5a]2)(PC[6a]C)(O)	107.8860	0.000	1	107.8860	0.000	1	107.8860	0.000	1	96.8845	20.026	15	99.2857	29.145	27	99.2857	29.145	27
945	930	930	0:SP3_SP2_SP2	P	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	C[6a]-3:P-3:O-1:	C[6a]-3:P-3:O-1:	P(C[6a]C[6a]2)(CC[6a]O)2	C(C[6a]C[6a]N[6a])(PC[6a]C)(O)	C(C[6a]C[6a]N[6a])(PC[6a]C)(O)	P(C[6a]C[6a]2)(CC[6a]O)2	C(C[6a]C[6a]N[6a])(PC[6a]C)(O)	C(C[6a]C[6a]N[6a])(PC[6a]C)(O)	94.4641	2.482	7	94.4641	6.161	7	94.4641	6.161	7	96.8845	20.026	15	99.2857	29.145	27	99.2857	29.145	27
945	930	930	0:SP3_SP2_SP2	P	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	P-3:C-3:F-1:	P-3:C-3:F-1:	P(C[6a]C[6a]2)(CCF)2	C(PC[6a]C)(CFF)(F)	C(PC[6a]C)(CFF)(F)	P(C[6a]C[6a]2)(CCF)2	C(PC[6a]C)(CFF)(F)	C(PC[6a]C)(CFF)(F)	98.2827	0.217	2	98.2827	0.047	2	98.2827	0.047	2	96.8845	20.026	15	99.2857	29.145	27	99.2857	29.145	27
945	930	930	0:SP3_SP2_SP2	P	C	C	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C-3:C-3:	P-3:C-3:H-1:	P-3:C-3:H-1:	P(C[6a]C[6a]2)(CCH)2	C(PC[6a]C)(CHH)(H)	C(PC[6a]C)(CHH)(H)	P(C[6a]C[6a]2)(CCH)2	C(PC[6a]C)(CHH)(H)	C(PC[6a]C)(CHH)(H)	101.5610	0.000	1	101.5610	0.000	1	101.5610	0.000	1	96.8845	20.026	15	99.2857	29.145	27	99.2857	29.145	27
945	930	930	0:SP3_SP2_SP2	P	C	C	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C-3:C-3:	N[6]-3:N[6]-3:P-3:	N[6]-3:N[6]-3:P-3:	P(C[6a]C[6a]2)(CN[6]2)2	C(N[6]C[6]2)2(PC[6a]C)	C(N[6]C[6]2)2(PC[6a]C)	P(C[6a]C[6a]2)(CN[6]2)2	C(N[6]C[6]2)2(PC[6a]C)	C(N[6]C[6]2)2(PC[6a]C)	108.1880	0.000	1	108.1880	0.000	1	108.1880	0.000	1	108.1880	0.000	1	99.2857	29.145	27	99.2857	29.145	27
945	930	930	0:SP3_SP2_SP2	P	C	C	3:3:3:	4:3:2:	4:3:2:	C-3:C-3:C-3:	P-4:P-3:C-2:	P-4:P-3:C-2:	P(CCP)3	C(PC[6a]3)(PCC)(CN)	C(PC[6a]3)(PCC)(CN)	P(CCP)3	C(PC[6a]3)(PCC)(CN)	C(PC[6a]3)(PCC)(CN)	102.0450	0.703	4	102.0450	0.494	4	102.0450	0.494	4	104.2105	11.551	6	99.2857	29.145	27	99.2857	29.145	27
945	930	930	0:SP3_SP2_SP2	P	C	C	3:3:3:	4:3:2:	4:3:2:	C[6a]-3:C-3:C-3:	P-4:P-3:C-2:	P-4:P-3:C-2:	P(C[6a]C[6a]2)(CCP)2	C(PC[6a]3)(PC[6a]C)(CN)	C(PC[6a]3)(PC[6a]C)(CN)	P(C[6a]C[6a]2)(CCP)2	C(PC[6a]3)(PC[6a]C)(CN)	C(PC[6a]3)(PC[6a]C)(CN)	108.5415	0.050	2	108.5415	0.003	2	108.5415	0.003	2	104.2105	11.551	6	99.2857	29.145	27	99.2857	29.145	27
945	930	930	0:SP3_SP2_SP2	P	C	C	3:3:4:	3:3:1:	3:3:1:	C-3:C-3:C-4:	C[6a]-3:P-3:O-1:	C[6a]-3:P-3:O-1:	P(CC[6a]O)2(CH3)	C(C[6a]C[6a]2)(PCC)(O)	C(C[6a]C[6a]2)(PCC)(O)	P(CC[6a]O)2(CH3)	C(C[6a]C[6a]2)(PCC)(O)	C(C[6a]C[6a]2)(PCC)(O)	95.4351	0.422	2	95.4351	0.179	2	95.4351	0.179	2	95.4351	0.179	2	99.2857	29.145	27	99.2857	29.145	27
945	930	930	0:SP3_SP2_SP2	P	C	C	3:3:4:	4:3:1:	3:3:1:	C-3:C-3:C-4:	C[3x6]-4:P-3:O-1:	C[6a]-3:P-3:O-1:	P(CC[3x6]O)(CC[6a]O)(CC3)	C(C[3x6]C[6,6]3)(PCC)(O)	C(C[6a]C[6a]2)(PCC)(O)	P(CC[3x6]O)(CC[6a]O)(CC3)	C(C[3x6]C[6,6]3)(PCC)(O)	C(C[6a]C[6a]2)(PCC)(O)	96.8429	0.000	1	96.8429	0.000	1	96.8429	0.000	1	96.8429	0.000	1	99.2857	29.145	27	99.2857	29.145	27
945	930	930	0:SP3_SP2_SP2	P	C	C	4:3:3:	4:3:2:	4:3:2:	C-4:C-3:C-3:	P-4:P-3:C-2:	P-4:P-3:C-2:	P(CC3)(CCP)2	C(PC[6a]3)(PCC)(CN)	C(PC[6a]3)(PCC)(CN)	P(CC3)(CCP)2	C(PC[6a]3)(PCC)(CN)	C(PC[6a]3)(PCC)(CN)	107.7700	0.000	1	107.7700	0.000	1	107.7700	0.000	1	107.7700	0.000	1	99.2857	29.145	27	99.2857	29.145	27
945	930	945	0:SP3_SP2_SP3	P	C	P	3:3:3:	3:3:1:	3:3:3:	C-3:C-3:P-3:	C[6a]-3:P-3:O-1:	P-3:P-3:P-3:	P(CC[6a]O)2(PPP)	C(C[6a]C[6a]2)(PCP)(O)	P(PCC)3	P(CC[6a]O)2(PPP)	C(C[6a]C[6a]2)(PCP)(O)	P(PCC)3	101.6562	6.800	6	101.6562	46.240	6	101.6562	46.240	6	101.6562	46.240	6	101.6562	46.240	6	101.6562	46.240	6
945	930	951	0:SP3_SP-NON_SP2	P	C	H	3:1:1:	2:3:1:	3:	C-3:H-1:H-1:	N-2:P-3:O-1:	P-3:	P(CNO)(H)2	C(NC[5])(PHH)(O)	H(PCH)	P(CNO)(H)2	C(NC[5])(PHH)(O)	H(PCH)	95.7988	3.354	2	95.7988	11.252	2	95.7988	11.252	2	95.7988	11.252	2	96.1911	6.397	19	96.1911	6.397	19
945	930	951	0:SP3_SP-NON_SP2	P	C	H	3:1:1:	3:3:1:	3:	C-3:H-1:H-1:	N-3:P-3:O-1:	P-3:	P(CNO)(H)2	C(NCH)(PHH)(O)	H(PCH)	P(CNO)(H)2	C(NCH)(PHH)(O)	H(PCH)	96.7606	2.266	4	96.7606	5.136	4	95.9988	5.872	16	95.9988	5.872	16	96.1911	6.397	19	96.1911	6.397	19
945	930	951	0:SP3_SP-NON_SP2	P	C	H	3:1:1:	3:3:1:	3:	C-3:H-1:H-1:	N-3:P-3:O-1:	P-3:	P(CNO)(H)2	C(NC[5]H)(PHH)(O)	H(PCH)	P(CNO)(H)2	C(NC[5]H)(PHH)(O)	H(PCH)	94.7100	2.057	2	94.7100	4.229	2	95.9988	5.872	16	95.9988	5.872	16	96.1911	6.397	19	96.1911	6.397	19
945	930	951	0:SP3_SP-NON_SP2	P	C	H	3:1:1:	3:3:1:	3:	C-3:H-1:H-1:	N-3:P-3:O-1:	P-3:	P(CNO)(H)2	C(NHH)(PHH)(O)	H(PCH)	P(CNO)(H)2	C(NHH)(PHH)(O)	H(PCH)	96.7228	2.200	2	96.7228	4.840	2	95.9988	5.872	16	95.9988	5.872	16	96.1911	6.397	19	96.1911	6.397	19
945	930	951	0:SP3_SP-NON_SP2	P	C	H	3:1:1:	3:3:1:	3:	C-3:H-1:H-1:	N-3:P-3:O-1:	P-3:	P(CNO)(H)2	C(NHN)(PHH)(O)	H(PCH)	P(CNO)(H)2	C(NHN)(PHH)(O)	H(PCH)	95.7591	2.840	8	95.7591	8.064	8	95.9988	5.872	16	95.9988	5.872	16	96.1911	6.397	19	96.1911	6.397	19
945	930	951	0:SP3_SP-NON_SP2	P	C	H	4:3:1:	3:4:2:	3:	C[6]-4:C-3:H-1:	P-3:C-4:N-2:	P-3:	P(C[6]C[6]2H)(CCN)(H)	C(PC[6]H)(CH3)(NZr)	H(PC[6]C)	P(C[6]C[6]2H)(CCN)(H)	C(PC[6]H)(CH3)(NZr)	H(PC[6]C)	100.0530	0.000	1	100.0530	0.000	1	100.0530	0.000	1	100.0530	0.000	1	96.1911	6.397	19	96.1911	6.397	19
945	930	956	0:SP3_SP2_SP3	P	C	N	3:3:3:	3:3:1:	4:4:3:	C-3:N-3:N-3:	C[6a]-3:P-3:O-1:	C-4:C-4:P-3:	P(CC[6a]O)(NCC)2	C(C[6a]C[6a]2)(PNN)(O)	N(CCCH)2(PCN)	P(CC[6a]O)(NCC)2	C(C[6a]C[6a]2)(PNN)(O)	N(CCCH)2(PCN)	100.2441	0.485	2	100.2441	0.235	2	100.2441	0.235	2	100.2441	0.235	2	102.2080	11.689	3	102.2080	11.689	3
945	930	956	0:SP3_SP2_SP3	P	C	N	3:3:3:	3:3:3:	3:4:4:	C[5,6]-3:C-3:N-3:	C[6a]-3:P-3:C-3:	P-3:C-4:C-4:	P(C[5,6]C[5,5,6]C[5,6])(CC[6a]C)(NCC)	C(C[6a]C[6a]2)(PC[5,6]N)(CSiH)	N(PC[5,6]C)(CCCH)(CCHH)	P(C[5,6]C[5,5,6]C[5,6])(CC[6a]C)(NCC)	C(C[6a]C[6a]2)(PC[5,6]N)(CSiH)	N(PC[5,6]C)(CCCH)(CCHH)	106.1360	0.000	1	106.1360	0.000	1	106.1360	0.000	1	106.1360	0.000	1	102.2080	11.689	3	102.2080	11.689	3
945	930	984	0:SP3_SP-NON_SP2	P	C	Ga	4:4:3:	3:4:1:	3:1:1:1:	C[3x6]-4:Ga-4:C-3:	P-3:C-4:H-1:	P-3:Cl-1:Cl-1:Cl-1:	P(C[3x6]C[6,6]3)(GaCl3)(CCH)	C(PC[3x6]Ga)(CC3)(H)	Ga(PC[3x6]C)(Cl)3	P(C[3x6]C[6,6]3)(GaCl3)(CCH)	C(PC[3x6]Ga)(CC3)(H)	Ga(PC[3x6]C)(Cl)3	129.7560	0.000	1	129.7560	0.000	1	129.7560	0.000	1	128.7560	2.000	2	128.7560	2.000	2	128.7560	2.000	2
945	930	984	0:SP3_SP-NON_SP2	P	C	Ga	4:4:3:	3:4:1:	3:1:1:1:	Ga-4:C-4:C-3:	P-3:C-4:H-1:	P-3:Cl-1:Cl-1:Cl-1:	P(GaCl3)(CC3)(CCH)	C(PGaC)(CC3)(H)	Ga(PCC)(Cl)3	P(GaCl3)(CC3)(CCH)	C(PGaC)(CC3)(H)	Ga(PCC)(Cl)3	127.7560	0.000	1	127.7560	0.000	1	127.7560	0.000	1	128.7560	2.000	2	128.7560	2.000	2	128.7560	2.000	2
945	930	992	0:SP3_SP2_SP3	P	C	P	4:4:3:	3:3:4:	4:3:3:1:	C[6]-4:P-4:C-3:	C-3:P-3:C-4:	C[6]-4:P-3:C-3:O-1:	P(C[6]C[6]2H)(PC[6]CO)(CCC)	C(CC[6a]H)(PC[6]P)(CC3)	P(C[6]C[6]2H)(PC[6]C)(CCC)(O)	P(C[6]C[6]2H)(PC[6]CO)(CCC)	C(CC[6a]H)(PC[6]P)(CC3)	P(C[6]C[6]2H)(PC[6]C)(CCC)(O)	100.5069	3.273	3	100.5069	10.710	3	100.5069	10.710	3	100.5069	10.710	3	100.5069	10.710	3	100.5069	10.710	3
945	940	940	0:SP3_SP-NON_SP-NON	P	P	P	2:2:1:	3:1:	3:1:	P-2:P-2:H-1:	P-3:H-1:	P-3:H-1:	P(PH)2(H)	P(PHP)(H)	P(PHP)(H)	P(PH)2(H)	P(PHP)(H)	P(PHP)(H)	113.0700	0.000	1	113.0700	0.000	1	113.0700	0.000	1	112.6550	0.344	2	112.6550	0.344	2	112.6550	0.344	2
945	940	940	0:SP3_SP-NON_SP-NON	P	P	P	2:2:1:	3:1:	3:1:	P-2:P-2:P-1:	P-3:H-1:	P-3:H-1:	P(PH)2(P)	P(PPP)(H)	P(PPP)(H)	P(PH)2(P)	P(PPP)(H)	P(PPP)(H)	112.2400	0.000	1	112.2400	0.000	1	112.2400	0.000	1	112.6550	0.344	2	112.6550	0.344	2	112.6550	0.344	2
945	940	951	0:SP3_SP-NON_SP-NON	P	P	H	2:1:1:	3:1:	3:	P-2:H-1:P-1:	P-3:H-1:	P-3:	P(PH)(H)(P)	P(PHP)(H)	H(PPP)	P(PH)(H)(P)	P(PHP)(H)	H(PPP)	97.3886	0.000	1	97.3886	0.000	1	97.3886	0.000	1	97.3886	0.000	1	97.9022	0.528	2	97.9022	0.528	2
945	940	951	0:SP3_SP-NON_SP-NON	P	P	H	2:2:1:	3:1:	3:	P-2:P-2:H-1:	P-3:H-1:	P-3:	P(PH)2(H)	P(PHP)(H)	H(PPP)	P(PH)2(H)	P(PHP)(H)	H(PPP)	98.4158	0.000	1	98.4158	0.000	1	98.4158	0.000	1	98.4158	0.000	1	97.9022	0.528	2	97.9022	0.528	2
945	940	956	0:SP3_SP-NON_SP2	P	P	N	2:3:1:	3:3:	4:4:3:	P-2:N-3:Cl-1:	C[5]-3:P-3:	C-4:C-4:P-3:	P(PC[5])(NCC)(Cl)	P(C[5]N[5]2)(PClN)	N(CCCH)2(PClP)	P(PC[5])(NCC)(Cl)	P(C[5]N[5]2)(PClN)	N(CCCH)2(PClP)	102.0360	0.000	1	102.0360	0.000	1	102.0360	0.000	1	102.0360	0.000	1	102.0360	0.000	1	102.0360	0.000	1
945	941	941	0:SP3_SP2_SP2	P	N	N	2:2:1:	3:2:	3:2:	N-2:N-2:Cl-1:	P-3:C-2:	P-3:C-2:	P(NC)2(Cl)	N(PClN)(CO)	N(PClN)(CO)	P(NC)2(Cl)	N(PClN)(CO)	N(PClN)(CO)	96.1451	0.000	1	96.1451	0.000	1	96.1451	0.000	1	96.1451	0.000	1	99.9900	24.526	6	99.9900	24.526	6
945	941	941	0:SP3_SP2_SP2	P	N	N	2:2:1:	3:3:	3:3:	N-2:N-2:S-1:	C[5]-3:P-3:	C[5]-3:P-3:	P(NC[5])2(S)	N(C[5]N[5]2)(PNS)	N(C[5]N[5]2)(PNS)	P(NC[5])2(S)	N(C[5]N[5]2)(PNS)	N(C[5]N[5]2)(PNS)	108.0180	0.000	1	108.0180	0.000	1	108.0180	0.000	1	108.0180	0.000	1	99.9900	24.526	6	99.9900	24.526	6
945	941	941	0:SP3_SP2_SP2	P	N	N	2:2:2:	3:2:	3:2:	N-2:N-2:N-2:	P-3:C-2:	P-3:C-2:	P(NC)3	N(PNN)(CO)	N(PNN)(CO)	P(NC)3	N(PNN)(CO)	N(PNN)(CO)	97.5676	1.063	2	97.5676	1.129	2	97.5676	1.129	2	97.5676	1.129	2	99.9900	24.526	6	99.9900	24.526	6
945	941	941	0:SP3_SP2_SP2	P	N	N	2:2:4:	3:3:	3:3:	N-2:N-2:C-4:	C[5]-3:P-3:	C[5]-3:P-3:	P(NC[5])2(CCCH)	N(C[5]N[5]2)(PCN)	N(C[5]N[5]2)(PCN)	P(NC[5])2(CCCH)	N(C[5]N[5]2)(PCN)	N(C[5]N[5]2)(PCN)	104.2140	0.000	1	104.2140	0.000	1	104.2140	0.000	1	104.2140	0.000	1	99.9900	24.526	6	99.9900	24.526	6
945	941	941	0:SP3_SP2_SP2	P	N	N	3:2:2:	3:2:	3:2:	C[5]-3:N-2:N-2:	P-3:N-2:	P-3:N-2:	P(C[5]N[5]2)(NN)2	N(PC[5]N)(NN)	N(PC[5]N)(NN)	P(C[5]N[5]2)(NN)2	N(PC[5]N)(NN)	N(PC[5]N)(NN)	96.4275	0.000	1	96.4275	0.000	1	96.4275	0.000	1	96.4275	0.000	1	99.9900	24.526	6	99.9900	24.526	6
945	941	956	0:SP3_SP2_SP2	P	N	N	3:2:1:	4:3:	4:4:3:	N-3:N-2:Cl-1:	P-4:P-3:	C-4:C-4:P-3:	P(NCC)(NP)(Cl)	N(PCl2N)(PClN)	N(CCCH)2(PClN)	P(NCC)(NP)(Cl)	N(PCl2N)(PClN)	N(CCCH)2(PClN)	101.8460	0.000	1	101.8460	0.000	1	101.8460	0.000	1	101.8460	0.000	1	101.8460	0.000	1	101.8460	0.000	1
945	941	977	0:SP3_SP-NON_SP2	P	N	S	2:2:1:	3:3:	3:	N-2:N-2:S-1:	C[5]-3:P-3:	P-3:	P(NC[5])2(S)	N(C[5]N[5]2)(PNS)	S(PNN)	P(NC[5])2(S)	N(C[5]N[5]2)(PNS)	S(PNN)	125.9810	1.669	2	125.9810	2.785	2	125.9810	2.785	2	125.9810	2.785	2	125.9810	2.785	2	125.9810	2.785	2
945	944	944	0:SP3_SP-NON_SP-NON	P	I	I	3:1:1:	3:	3:	P-3:I-1:I-1:	P-3:	P-3:	P(PII)(I)2	I(PIP)	I(PIP)	P(PII)(I)2	I(PIP)	I(PIP)	102.7080	0.000	1	102.7080	0.000	1	102.7080	0.000	1	102.7080	0.000	1	102.7080	0.000	1	102.7080	0.000	1
945	944	945	0:SP3_SP-NON_SP3	P	I	P	3:1:1:	3:	3:1:1:	P-3:I-1:I-1:	P-3:	P-3:I-1:I-1:	P(PII)(I)2	I(PIP)	P(PII)(I)2	P(PII)(I)2	I(PIP)	P(PII)(I)2	94.1158	0.126	2	94.1158	0.016	2	94.1158	0.016	2	94.1158	0.016	2	101.8737	80.294	4	101.8737	80.294	4
945	944	945	0:SP3_SP-NON_SP3	P	I	P	4:3:1:	3:	4:3:1:	C[5]-4:P-3:I-1:	P-3:	C[5]-4:P-3:I-1:	P(C[5]C[5]2C)(PC[5]I)(I)	I(PC[5]P)	P(C[5]C[5]2C)(PC[5]I)(I)	P(C[5]C[5]2C)(PC[5]I)(I)	I(PC[5]P)	P(C[5]C[5]2C)(PC[5]I)(I)	109.6315	0.363	2	109.6315	0.132	2	109.6315	0.132	2	109.6315	0.132	2	101.8737	80.294	4	101.8737	80.294	4
945	944	951	0:SP3_SP-NON_SP-NON	P	I	H	3:1:1:	3:	3:	C[5]-3:H-1:I-1:	P-3:	P-3:	P(C[5]N[5]2)(H)(I)	I(PC[5]H)	H(PC[5]I)	P(C[5]N[5]2)(H)(I)	I(PC[5]H)	H(PC[5]I)	92.4725	6.853	2	92.4725	46.962	2	92.4725	46.962	2	92.4725	46.962	2	92.4725	46.962	2	92.4725	46.962	2
945	945	945	0:SP3_SP3_SP3	P	P	P	3:3:3:	3:3:3:	3:3:3:	P-3:P-3:P-3:	C-3:C-3:P-3:	C-3:C-3:P-3:	P(PCC)3	P(CC[6a]O)2(PPP)	P(CC[6a]O)2(PPP)	P(PCC)3	P(CC[6a]O)2(PPP)	P(CC[6a]O)2(PPP)	107.3587	1.223	3	107.3587	1.495	3	107.3587	1.495	3	106.2515	5.900	4	103.2808	33.232	13	103.2808	33.232	13
945	945	945	0:SP3_SP3_SP3	P	P	P	3:3:3:	3:3:3:	3:3:3:	P-3:P-3:P-3:	C[6a]-3:C[6a]-3:P-3:	C[6a]-3:C[6a]-3:P-3:	P(PC[6a]2)2(PCC)	P(C[6a]C[6a]2)2(PPP)	P(C[6a]C[6a]2)2(PPP)	P(PC[6a]2)2(PCC)	P(C[6a]C[6a]2)2(PPP)	P(C[6a]C[6a]2)2(PPP)	102.9300	0.000	1	102.9300	0.000	1	102.9300	0.000	1	106.2515	5.900	4	103.2808	33.232	13	103.2808	33.232	13
945	945	945	0:SP3_SP3_SP3	P	P	P	3:3:3:	3:3:3:	4:4:3:	P-3:P-3:P-3:	C[6a]-3:C[6a]-3:P-3:	C-4:C-4:P-3:	P(PC[6a]2)2(PCC)	P(C[6a]C[6a]2)2(PPP)	P(CC3)2(PPP)	P(PC[6a]2)2(PCC)	P(C[6a]C[6a]2)2(PPP)	P(CC3)2(PPP)	103.7127	8.199	2	103.7127	67.216	2	103.7127	67.216	2	103.7127	67.216	2	103.2808	33.232	13	103.2808	33.232	13
945	945	945	0:SP3_SP3_SP3	P	P	P	3:3:3:	3:4:4:	3:4:4:	C[6a]-3:P-3:P-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(C[6a]C[6a]N[6a])(PCC)2	P(PC[6a]P)(CC3)2	P(PC[6a]P)(CC3)2	P(C[6a]C[6a]N[6a])(PCC)2	P(PC[6a]P)(CC3)2	P(PC[6a]P)(CC3)2	107.6420	0.000	1	107.6420	0.000	1	107.6420	0.000	1	107.6420	0.000	1	103.2808	33.232	13	103.2808	33.232	13
945	945	945	0:SP3_SP3_SP3	P	P	P	3:3:3:	4:4:3:	4:4:3:	C[6a]-3:P-3:P-3:	C[6]-4:C[6]-4:P-3:	C[6]-4:C[6]-4:P-3:	P(C[6a]C[6a]N[6a])(PC[6]2)2	P(C[6]C[6]2H)2(PC[6a]P)	P(C[6]C[6]2H)2(PC[6a]P)	P(C[6a]C[6a]N[6a])(PC[6]2)2	P(C[6]C[6]2H)2(PC[6a]P)	P(C[6]C[6]2H)2(PC[6a]P)	97.3886	0.000	1	97.3886	0.000	1	97.3886	0.000	1	97.3886	0.000	1	103.2808	33.232	13	103.2808	33.232	13
945	945	945	0:SP3_SP3_SP3	P	P	P	3:4:3:	3:4:3:	4:4:3:	P-3:C-4:P-3:	N[6]-3:C-4:P-3:	C-4:C-4:P-3:	P(PN[6]C)(CC3)(PCC)	P(N[6]C[6]2)(CC3)(PCP)	P(CC3)(CH3)(PCP)	P(PN[6]C)(CC3)(PCC)	P(N[6]C[6]2)(CC3)(PCP)	P(CC3)(CH3)(PCP)	102.5405	1.661	2	102.5405	2.759	2	102.5405	2.759	2	102.5405	2.759	2	103.2808	33.232	13	103.2808	33.232	13
945	945	945	0:SP3_SP3_SP3	P	P	P	4:3:3:	3:3:1:	3:3:1:	C[5]-4:P-3:P-3:	C[6a]-3:P-3:H-1:	C[6a]-3:P-3:H-1:	P(C[5]C[5]2Fe)(PC[6a]H)2	P(C[6a]C[6a]2)(PC[5]P)(H)	P(C[6a]C[6a]2)(PC[5]P)(H)	P(C[5]C[5]2Fe)(PC[6a]H)2	P(C[6a]C[6a]2)(PC[5]P)(H)	P(C[6a]C[6a]2)(PC[5]P)(H)	94.6149	3.562	2	94.6149	12.688	2	94.6149	12.688	2	94.6149	12.688	2	103.2808	33.232	13	103.2808	33.232	13
945	945	945	0:SP3_SP3_SP3	P	P	P	4:3:3:	4:4:3:	4:4:3:	C-4:P-3:P-3:	Si-4:Si-4:P-3:	Si-4:Si-4:P-3:	P(CSiHH)(PSi2)2	P(SiC3)2(PCP)	P(SiC3)2(PCP)	P(CSiHH)(PSi2)2	P(SiC3)2(PCP)	P(SiC3)2(PCP)	110.8780	0.000	1	110.8780	0.000	1	110.8780	0.000	1	110.8780	0.000	1	103.2808	33.232	13	103.2808	33.232	13
945	945	951	0:SP3_SP-NON_SP3	P	P	H	3:3:1:	3:3:1:	3:	C[6a]-3:P-3:H-1:	C[6a]-3:P-3:H-1:	P-3:	P(C[6a]C[6a]2)(PC[6a]H)(H)	P(C[6a]C[6a]2)(PC[6a]H)(H)	H(PC[6a]P)	P(C[6a]C[6a]2)(PC[6a]H)(H)	P(C[6a]C[6a]2)(PC[6a]H)(H)	H(PC[6a]P)	94.2910	0.000	1	94.2910	0.000	1	94.2910	0.000	1	94.5804	0.168	2	96.5605	3.587	6	96.5605	3.587	6
945	945	951	0:SP3_SP-NON_SP3	P	P	H	3:3:1:	3:3:1:	3:	Ge[6]-3:P-3:H-1:	Ge[6]-3:P-3:H-1:	P-3:	P(Ge[6]N[6]2)(PGe[6]H)(H)	P(Ge[6]N[6]2)(PGe[6]H)(H)	H(PGe[6]P)	P(Ge[6]N[6]2)(PGe[6]H)(H)	P(Ge[6]N[6]2)(PGe[6]H)(H)	H(PGe[6]P)	94.8699	0.000	1	94.8699	0.000	1	94.8699	0.000	1	94.5804	0.168	2	96.5605	3.587	6	96.5605	3.587	6
945	945	951	0:SP3_SP-NON_SP3	P	P	H	3:3:1:	4:3:3:	3:	C[6a]-3:P-3:H-1:	C[5]-4:P-3:P-3:	P-3:	P(C[6a]C[6a]2)(PC[5]P)(H)	P(C[5]C[5]2Fe)(PC[6a]H)2	H(PC[6a]P)	P(C[6a]C[6a]2)(PC[5]P)(H)	P(C[5]C[5]2Fe)(PC[6a]H)2	H(PC[6a]P)	97.5504	1.415	4	97.5504	2.003	4	97.5504	2.003	4	97.5504	2.003	4	96.5605	3.587	6	96.5605	3.587	6
945	945	956	0:SP3_SP2_SP3	P	P	N	3:3:3:	3:3:3:	3:4:4:	C[6a]-3:P-3:N-3:	C[6a]-3:C[6a]-3:P-3:	P-3:C-4:C-4:	P(C[6a]C[6a]2)(PC[6a]2)(NCC)	P(C[6a]C[6a]2)2(PC[6a]N)	N(PC[6a]P)(CCCH)2	P(C[6a]C[6a]2)(PC[6a]2)(NCC)	P(C[6a]C[6a]2)2(PC[6a]N)	N(PC[6a]P)(CCCH)2	99.0523	0.000	1	99.0523	0.000	1	99.0523	0.000	1	99.2082	0.049	2	102.5456	45.577	15	102.5456	45.577	15
945	945	956	0:SP3_SP2_SP3	P	P	N	3:3:3:	3:3:3:	3:4:4:	N[6]-3:P-3:N-3:	N[6]-3:P-3:N-3:	P-3:C-4:C-4:	P(N[6]C[6]2)(PN[6]N)(NCC)	P(N[6]C[6]2)(PN[6]N)(NCC)	N(PN[6]P)(CCHH)2	P(N[6]C[6]2)(PN[6]N)(NCC)	P(N[6]C[6]2)(PN[6]N)(NCC)	N(PN[6]P)(CCHH)2	99.3640	0.000	1	99.3640	0.000	1	99.3640	0.000	1	99.2082	0.049	2	102.5456	45.577	15	102.5456	45.577	15
945	945	956	0:SP3_SP2_SP3	P	P	N	3:3:3:	3:3:3:	4:4:3:	P-3:N-3:N-3:	C[6a]-3:C[6a]-3:P-3:	C-4:C-4:P-3:	P(PC[6a]2)(NCC)2	P(C[6a]C[6a]2)2(PNN)	N(CCCH)2(PNP)	P(PC[6a]2)(NCC)2	P(C[6a]C[6a]2)2(PNN)	N(CCCH)2(PNP)	99.4308	0.000	1	99.4308	0.000	1	99.4308	0.000	1	99.4308	0.000	1	102.5456	45.577	15	102.5456	45.577	15
945	945	956	0:SP3_SP2_SP3	P	P	N	3:3:3:	3:4:3:	4:4:3:	P-3:N-3:N-3:	C[6a]-3:C-4:P-3:	C-4:C-4:P-3:	P(PC[6a]C)(NCC)2	P(C[6a]C[6a]2)(CC3)(PNN)	N(CCCH)2(PNP)	P(PC[6a]C)(NCC)2	P(C[6a]C[6a]2)(CC3)(PNN)	N(CCCH)2(PNP)	99.1019	0.000	1	99.1019	0.000	1	99.1019	0.000	1	99.1019	0.000	1	102.5456	45.577	15	102.5456	45.577	15
945	945	956	0:SP3_SP2_SP3	P	P	N	3:3:3:	3:4:4:	3:4:4:	C[6a]-3:N-3:P-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(C[6a]C[6a]2)(NCC)(PCC)	P(PC[6a]N)(CC3)2	N(PC[6a]P)(CCCH)2	P(C[6a]C[6a]2)(NCC)(PCC)	P(PC[6a]N)(CC3)2	N(PC[6a]P)(CCCH)2	104.6500	0.000	1	104.6500	0.000	1	104.6500	0.000	1	104.6500	0.000	1	102.5456	45.577	15	102.5456	45.577	15
945	945	956	0:SP3_SP2_SP3	P	P	N	3:3:3:	4:4:3:	4:4:3:	N-3:N-3:P-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(NCC)2(PCC)	P(CC3)2(PNN)	N(CCCH)2(PNP)	P(NCC)2(PCC)	P(CC3)2(PNN)	N(CCCH)2(PNP)	105.6474	9.983	6	105.6474	99.658	6	104.8032	88.037	7	104.8032	88.037	7	102.5456	45.577	15	102.5456	45.577	15
945	945	956	0:SP3_SP2_SP3	P	P	N	3:3:3:	4:4:3:	4:4:3:	N-3:N-3:P-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(NCC)2(PCC)	P(CC3)2(PNN)	N(CCHH)2(PNP)	P(NCC)2(PCC)	P(CC3)2(PNN)	N(CCHH)2(PNP)	99.7382	0.000	1	99.7382	0.000	1	104.8032	88.037	7	104.8032	88.037	7	102.5456	45.577	15	102.5456	45.577	15
945	945	956	0:SP3_SP2_SP3	P	P	N	3:4:3:	3:3:3:	4:4:3:	P-3:C-4:N-3:	C[6a]-3:C[6a]-3:P-3:	C-4:C-4:P-3:	P(PC[6a]2)(CC3)(NCC)	P(C[6a]C[6a]2)2(PCN)	N(CCCH)2(PCP)	P(PC[6a]2)(CC3)(NCC)	P(C[6a]C[6a]2)2(PCN)	N(CCCH)2(PCP)	100.7940	0.000	1	100.7940	0.000	1	100.7940	0.000	1	100.7940	0.000	1	102.5456	45.577	15	102.5456	45.577	15
945	945	956	0:SP3_SP2_SP3	P	P	N	3:4:3:	3:4:3:	4:4:3:	P-3:C-4:N-3:	C[6a]-3:C-4:P-3:	C-4:C-4:P-3:	P(PC[6a]C)(CC3)(NCC)	P(C[6a]C[6a]2)(CC3)(PCN)	N(CCCH)2(PCP)	P(PC[6a]C)(CC3)(NCC)	P(C[6a]C[6a]2)(CC3)(PCN)	N(CCCH)2(PCP)	98.0409	0.000	1	98.0409	0.000	1	98.0409	0.000	1	98.0409	0.000	1	102.5456	45.577	15	102.5456	45.577	15
945	945	956	0:SP3_SP2_SP3	P	P	N	4:3:3:	4:4:3:	4:4:3:	C-4:N-3:P-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(CC3)(NCC)(PCC)	P(CC3)2(PCN)	N(CCCH)2(PCP)	P(CC3)(NCC)(PCC)	P(CC3)2(PCN)	N(CCCH)2(PCP)	104.1280	0.000	1	104.1280	0.000	1	104.1280	0.000	1	104.1280	0.000	1	102.5456	45.577	15	102.5456	45.577	15
945	945	956	0:SP3_SP3_SP3	P	P	N	3:3:1:	3:3:1:	4:3:3:	N-3:P-3:Cl-1:	N-3:P-3:Cl-1:	Si-4:N-3:P-3:	P(NSiN)(PClN)(Cl)	P(NSiN)(PClN)(Cl)	N(SiC3)(NSi2)(PClP)	P(NSiN)(PClN)(Cl)	P(NSiN)(PClN)(Cl)	N(SiC3)(NSi2)(PClP)	102.0420	0.000	1	102.0420	0.000	1	102.0420	0.000	1	102.0420	0.000	1	100.7794	3.167	4	100.7794	3.167	4
945	945	956	0:SP3_SP3_SP3	P	P	N	3:3:3:	3:3:3:	4:4:3:	P-3:N-3:N-3:	C[6a]-3:C[6a]-3:P-3:	C-4:C-4:P-3:	P(PC[6a]2)(NCC)2	P(C[6a]C[6a]2)2(PNN)	N(CCCH)2(PNP)	P(PC[6a]2)(NCC)2	P(C[6a]C[6a]2)2(PNN)	N(CCCH)2(PNP)	99.5420	0.000	1	99.5420	0.000	1	99.5420	0.000	1	99.5420	0.000	1	100.7794	3.167	4	100.7794	3.167	4
945	945	956	0:SP3_SP3_SP3	P	P	N	3:3:3:	3:4:3:	4:4:3:	P-3:N-3:N-3:	C[6a]-3:C-4:P-3:	C-4:C-4:P-3:	P(PC[6a]C)(NCC)2	P(C[6a]C[6a]2)(CC3)(PNN)	N(CCCH)2(PNP)	P(PC[6a]C)(NCC)2	P(C[6a]C[6a]2)(CC3)(PNN)	N(CCCH)2(PNP)	98.9816	0.000	1	98.9816	0.000	1	98.9816	0.000	1	98.9816	0.000	1	100.7794	3.167	4	100.7794	3.167	4
945	945	956	0:SP3_SP3_SP3	P	P	N	3:3:3:	4:4:3:	4:4:3:	N-3:N-3:P-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(NCC)2(PCC)	P(CC3)2(PNN)	N(CCHH)2(PNP)	P(NCC)2(PCC)	P(CC3)2(PNN)	N(CCHH)2(PNP)	102.5520	0.000	1	102.5520	0.000	1	102.5520	0.000	1	102.5520	0.000	1	100.7794	3.167	4	100.7794	3.167	4
945	945	992	0:SP3_SP3_SP3	P	P	P	3:3:4:	3:3:4:	3:4:4:4:	C[6a]-3:P-3:P-4:	C[6a]-3:P-3:P-4:	P-3:C-4:C-4:C-4:	P(C[6a]C[6a]2)(PC[6a]P)(PC3)	P(C[6a]C[6a]2)(PC[6a]P)(PC3)	P(PC[6a]P)(CH3)3	P(C[6a]C[6a]2)(PC[6a]P)(PC3)	P(C[6a]C[6a]2)(PC[6a]P)(PC3)	P(PC[6a]P)(CH3)3	96.4123	0.000	1	96.4123	0.000	1	96.4123	0.000	1	96.4123	0.000	1	95.0725	4.172	12	95.0725	4.172	12
945	945	992	0:SP3_SP3_SP3	P	P	P	3:4:3:	3:4:3:	3:3:3:3:	C[6a]-3:P-4:P-3:	C[6a]-3:P-4:P-3:	C[6a]-3:C[6a]-3:C[6a]-3:P-3:	P(C[6a]C[6a]2)(PC[6a]3)(PC[6a]P)	P(C[6a]C[6a]2)(PC[6a]3)(PC[6a]P)	P(C[6a]C[6a]2)3(PC[6a]P)	P(C[6a]C[6a]2)(PC[6a]3)(PC[6a]P)	P(C[6a]C[6a]2)(PC[6a]3)(PC[6a]P)	P(C[6a]C[6a]2)3(PC[6a]P)	97.1970	0.000	1	97.1970	0.000	1	97.1970	0.000	1	97.1970	0.000	1	95.0725	4.172	12	95.0725	4.172	12
945	945	992	0:SP3_SP3_SP3	P	P	P	3:4:3:	4:4:3:	4:4:3:4:	C[6a]-3:P-4:P-3:	C[6]-4:C[6]-4:P-3:	C[6]-4:C[6]-4:P-3:C-4:	P(C[6a]C[6a]N[6a])(PC[6]2C)(PC[6]2)	P(C[6]C[6]2H)2(PC[6a]P)	P(C[6]C[6]2H)2(PC[6a]P)(CH3)	P(C[6a]C[6a]N[6a])(PC[6]2C)(PC[6]2)	P(C[6]C[6]2H)2(PC[6a]P)	P(C[6]C[6]2H)2(PC[6a]P)(CH3)	97.8857	0.000	1	97.8857	0.000	1	97.8857	0.000	1	97.8857	0.000	1	95.0725	4.172	12	95.0725	4.172	12
945	945	992	0:SP3_SP3_SP3	P	P	P	4:3:4:	4:3:4:	3:4:4:4:	C[6]-4:P-3:P-4:	C[6]-4:P-3:P-4:	P-3:C-4:C-4:C-4:	P(C[6]C[6]2H)(PC[6]P)(PC3)	P(C[6]C[6]2H)(PC[6]P)(PC3)	P(PC[6]P)(CH3)3	P(C[6]C[6]2H)(PC[6]P)(PC3)	P(C[6]C[6]2H)(PC[6]P)(PC3)	P(PC[6]P)(CH3)3	95.0410	0.081	2	95.0410	0.007	2	95.0410	0.007	2	95.0410	0.007	2	95.0725	4.172	12	95.0725	4.172	12
945	945	992	0:SP3_SP3_SP3	P	P	P	4:4:3:	4:4:3:	3:3:3:3:	P-4:C-4:P-3:	P-4:C-4:P-3:	C[6a]-3:C[6a]-3:C[6a]-3:P-3:	P(PC[6a]3)(CCHH)(PCP)	P(PC[6a]3)(CCHH)(PCP)	P(C[6a]C[6a]2)3(PCP)	P(PC[6a]3)(CCHH)(PCP)	P(PC[6a]3)(CCHH)(PCP)	P(C[6a]C[6a]2)3(PCP)	93.8469	2.357	3	93.8469	5.555	3	93.9292	6.182	5	93.9292	6.182	5	95.0725	4.172	12	95.0725	4.172	12
945	945	992	0:SP3_SP3_SP3	P	P	P	4:4:3:	4:4:3:	3:3:3:3:	P-4:C-4:P-3:	P-4:C-4:P-3:	C[6a]-3:C[6a]-3:C[6a]-3:P-3:	P(PC[6a]3)(CH3)(PCP)	P(PC[6a]3)(CH3)(PCP)	P(C[6a]C[6a]2)3(PCP)	P(PC[6a]3)(CH3)(PCP)	P(PC[6a]3)(CH3)(PCP)	P(C[6a]C[6a]2)3(PCP)	94.0528	3.683	2	94.0528	13.568	2	93.9292	6.182	5	93.9292	6.182	5	95.0725	4.172	12	95.0725	4.172	12
945	945	992	0:SP3_SP3_SP3	P	P	P	4:4:3:	4:4:3:	4:4:4:3:	C-4:P-4:P-3:	C-4:P-4:P-3:	C-4:C-4:C-4:P-3:	P(CH3)(PC3)(PCP)	P(CH3)(PC3)(PCP)	P(CH3)3(PCP)	P(CH3)(PC3)(PCP)	P(CH3)(PC3)(PCP)	P(CH3)3(PCP)	94.8236	0.526	2	94.8236	0.277	2	94.8236	0.277	2	94.8236	0.277	2	95.0725	4.172	12	95.0725	4.172	12
945	951	951	0:SP3_SP-NON_SP-NON	P	H	H	3:1:1:	3:	3:	B[5a]-3:H-1:H-1:	P-3:	P-3:	P(B[5a]N[5a]2)(H)2	H(PB[5a]H)	H(PB[5a]H)	P(B[5a]N[5a]2)(H)2	H(PB[5a]H)	H(PB[5a]H)	92.3244	0.000	1	92.3244	0.000	1	92.3244	0.000	1	94.8398	43.365	23	97.1587	84.156	33	97.1587	84.156	33
945	951	951	0:SP3_SP-NON_SP-NON	P	H	H	3:1:1:	3:	3:	C-3:H-1:H-1:	P-3:	P-3:	P(CNO)(H)2	H(PCH)	H(PCH)	P(CNO)(H)2	H(PCH)	H(PCH)	93.3634	7.570	9	93.3634	57.309	9	93.3634	57.309	9	94.8398	43.365	23	97.1587	84.156	33	97.1587	84.156	33
945	951	951	0:SP3_SP-NON_SP-NON	P	H	H	3:1:1:	3:	3:	C[5]-3:H-1:H-1:	P-3:	P-3:	P(C[5]N[5]2)(H)2	H(PC[5]H)	H(PC[5]H)	P(C[5]N[5]2)(H)2	H(PC[5]H)	H(PC[5]H)	98.4103	0.000	1	98.4103	0.000	1	98.4103	0.000	1	94.8398	43.365	23	97.1587	84.156	33	97.1587	84.156	33
945	951	951	0:SP3_SP-NON_SP-NON	P	H	H	3:1:1:	3:	3:	C[6a]-3:H-1:H-1:	P-3:	P-3:	P(C[6a]C[6a,6a]C[6a])(H)2	H(PC[6a]H)	H(PC[6a]H)	P(C[6a]C[6a,6a]C[6a])(H)2	H(PC[6a]H)	H(PC[6a]H)	93.8606	2.882	4	93.8606	8.306	4	95.8591	40.401	12	94.8398	43.365	23	97.1587	84.156	33	97.1587	84.156	33
945	951	951	0:SP3_SP-NON_SP-NON	P	H	H	3:1:1:	3:	3:	C[6a]-3:H-1:H-1:	P-3:	P-3:	P(C[6a]C[6a]2)(H)2	H(PC[6a]H)	H(PC[6a]H)	P(C[6a]C[6a]2)(H)2	H(PC[6a]H)	H(PC[6a]H)	96.8583	7.517	8	96.8583	56.504	8	95.8591	40.401	12	94.8398	43.365	23	97.1587	84.156	33	97.1587	84.156	33
945	951	951	0:SP3_SP-NON_SP-NON	P	H	H	4:1:1:	3:	3:	C-4:H-1:H-1:	P-3:	P-3:	P(CCHH)(H)2	H(PCH)	H(PCH)	P(CCHH)(H)2	H(PCH)	H(PCH)	88.0882	0.000	1	88.0882	0.000	1	108.6216	843.241	2	102.4923	147.867	10	97.1587	84.156	33	97.1587	84.156	33
945	951	951	0:SP3_SP-NON_SP-NON	P	H	H	4:1:1:	3:	3:	C-4:H-1:H-1:	P-3:	P-3:	P(CC[5]HH)(H)2	H(PCH)	H(PCH)	P(CC[5]HH)(H)2	H(PCH)	H(PCH)	129.1550	0.000	1	129.1550	0.000	1	108.6216	843.241	2	102.4923	147.867	10	97.1587	84.156	33	97.1587	84.156	33
945	951	951	0:SP3_SP-NON_SP-NON	P	H	H	4:1:1:	3:	3:	C[5]-4:H-1:H-1:	P-3:	P-3:	P(C[5]C[5]2Fe)(H)2	H(PC[5]H)	H(PC[5]H)	P(C[5]C[5]2Fe)(H)2	H(PC[5]H)	H(PC[5]H)	98.4490	8.126	3	98.4490	66.030	3	98.1255	44.439	4	102.4923	147.867	10	97.1587	84.156	33	97.1587	84.156	33
945	951	951	0:SP3_SP-NON_SP-NON	P	H	H	4:1:1:	3:	3:	C[5]-4:H-1:H-1:	P-3:	P-3:	P(C[5]N[5]2H)(H)2	H(PC[5]H)	H(PC[5]H)	P(C[5]N[5]2H)(H)2	H(PC[5]H)	H(PC[5]H)	97.1547	0.000	1	97.1547	0.000	1	98.1255	44.439	4	102.4923	147.867	10	97.1587	84.156	33	97.1587	84.156	33
945	951	951	0:SP3_SP-NON_SP-NON	P	H	H	4:1:1:	3:	3:	Si[4]-4:H-1:H-1:	P-3:	P-3:	P(Si[4]N[4]2Fe)(H)2	H(PSi[4]H)	H(PSi[4]H)	P(Si[4]N[4]2Fe)(H)2	H(PSi[4]H)	H(PSi[4]H)	107.3760	0.000	1	107.3760	0.000	1	107.3760	0.000	1	102.4923	147.867	10	97.1587	84.156	33	97.1587	84.156	33
945	951	951	0:SP3_SP-NON_SP-NON	P	H	H	4:1:1:	3:	3:	Si[6]-4:H-1:H-1:	P-3:	P-3:	P(Si[6]N[6]2Cl)(H)2	H(PSi[6]H)	H(PSi[6]H)	P(Si[6]N[6]2Cl)(H)2	H(PSi[6]H)	H(PSi[6]H)	105.8170	0.000	1	105.8170	0.000	1	102.6006	89.474	3	102.4923	147.867	10	97.1587	84.156	33	97.1587	84.156	33
945	951	951	0:SP3_SP-NON_SP-NON	P	H	H	4:1:1:	3:	3:	Si[6]-4:H-1:H-1:	P-3:	P-3:	P(Si[6]N[6]2P)(H)2	H(PSi[6]H)	H(PSi[6]H)	P(Si[6]N[6]2P)(H)2	H(PSi[6]H)	H(PSi[6]H)	100.9923	12.784	2	100.9923	163.431	2	102.6006	89.474	3	102.4923	147.867	10	97.1587	84.156	33	97.1587	84.156	33
945	951	956	0:SP3_SP-NON_SP3	P	H	N	5:3:1:	3:	3:4:4:	C[3x3,4,3x5,14x6]-5:N-3:H-1:	P-3:	P-3:Si-4:Si-4:	P(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NSi2)(H)	H(PC[3x3,4,3x5,14x6]N)	N(PC[3x3,4,3x5,14x6]H)(SiC3)2	P(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NSi2)(H)	H(PC[3x3,4,3x5,14x6]N)	N(PC[3x3,4,3x5,14x6]H)(SiC3)2	98.4549	0.000	1	98.4549	0.000	1	98.4549	0.000	1	98.4549	0.000	1	98.4549	0.000	1	98.4549	0.000	1
945	951	984	0:SP3_SP-NON_SP-NON	P	H	Ga	4:4:1:	3:	3:3:4:4:	Si-4:Ga-4:H-1:	P-3:	C[5]-3:P-3:C-4:C-4:	P(SiC[6a]CC)(GaC[5]CC)(H)	H(PGaSi)	Ga(C[5]C[5]N[5])(PSiH)(CC3)2	P(SiC[6a]CC)(GaC[5]CC)(H)	H(PGaSi)	Ga(C[5]C[5]N[5])(PSiH)(CC3)2	93.4964	0.000	1	93.4964	0.000	1	93.4964	0.000	1	93.4964	0.000	1	93.4964	0.000	1	93.4964	0.000	1
945	951	992	0:SP3_SP-NON_SP3	P	H	P	3:4:1:	3:	3:2:2:1:	C[6a]-3:P-4:H-1:	P-3:	P-3:O-2:O-2:O-1:	P(C[6a]C[6a]2)(PO3)(H)	H(PC[6a]P)	P(PC[6a]H)(OC)2(O)	P(C[6a]C[6a]2)(PO3)(H)	H(PC[6a]P)	P(PC[6a]H)(OC)2(O)	88.5415	0.000	1	88.5415	0.000	1	88.5415	0.000	1	88.5415	0.000	1	91.5164	17.699	2	91.5164	17.699	2
945	951	992	0:SP3_SP-NON_SP3	P	H	P	3:4:1:	3:	3:3:1:1:	C[6a]-3:P-4:H-1:	P-3:	C[6a]-3:P-3:H-1:O-1:	P(C[6a]C[6a]2)(PC[6a]HO)(H)	H(PC[6a]P)	P(C[6a]C[6a]2)(PC[6a]H)(H)(O)	P(C[6a]C[6a]2)(PC[6a]HO)(H)	H(PC[6a]P)	P(C[6a]C[6a]2)(PC[6a]H)(H)(O)	94.4912	0.000	1	94.4912	0.000	1	94.4912	0.000	1	94.4912	0.000	1	91.5164	17.699	2	91.5164	17.699	2
945	956	956	0:SP3_SP2_SP2	P	N	N	2:3:3:	4:4:3:	4:4:3:	O-2:N-3:N-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(OC[5])(NCC)2	N(CCCH)2(PNO)	N(CCCH)2(PNO)	P(OC[5])(NCC)2	N(CCCH)2(PNO)	N(CCCH)2(PNO)	109.6840	0.000	1	109.6840	0.000	1	109.6840	0.000	1	109.6840	0.000	1	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:1:	4:4:3:	4:4:3:	N-3:N-3:Br-1:	C[5]-4:Si-4:P-3:	C[5]-4:Si-4:P-3:	P(NC[5]Si)2(Br)	N(C[5]C[5]2Fe)(SiC3)(PBrN)	N(C[5]C[5]2Fe)(SiC3)(PBrN)	P(NC[5]Si)2(Br)	N(C[5]C[5]2Fe)(SiC3)(PBrN)	N(C[5]C[5]2Fe)(SiC3)(PBrN)	108.1630	0.000	1	108.1630	0.000	1	108.1630	0.000	1	108.1630	0.000	1	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:2:	4:4:3:	4:4:3:	N-3:N-3:O-2:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(NCC)2(OC)	N(CCCH)2(PNO)	N(CCCH)2(PNO)	P(NCC)2(OC)	N(CCCH)2(PNO)	N(CCCH)2(PNO)	108.9330	0.000	1	108.9330	0.000	1	108.9330	0.000	1	109.3978	0.559	4	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:2:	4:4:3:	4:4:3:	N-3:N-3:S-2:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(NCC)2(SC)	N(CCCH)2(PNS)	N(CCCH)2(PNS)	P(NCC)2(SC)	N(CCCH)2(PNS)	N(CCCH)2(PNS)	108.5900	0.000	1	108.5900	0.000	1	109.5527	0.695	3	109.3978	0.559	4	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:2:	4:4:3:	4:4:3:	N-3:N-3:S-2:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(NCC)2(SC)	N(CCCH)2(PNS)	N(CCHH)2(PNS)	P(NCC)2(SC)	N(CCCH)2(PNS)	N(CCHH)2(PNS)	110.0340	0.010	2	110.0340	0.000	2	109.5527	0.695	3	109.3978	0.559	4	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:3:	3:3:4:	3:3:4:	C[6a]-3:N-3:N-3:	C[6a]-3:P-3:C-4:	P-3:P-3:C-4:	P(C[6a]C[6a]2)(NC[6a]C)(NCP)	N(C[6a]C[6a]2)(PC[6a]N)(CH3)	N(PC[6a]N)2(CH3)	P(C[6a]C[6a]2)(NC[6a]C)(NCP)	N(C[6a]C[6a]2)(PC[6a]N)(CH3)	N(PC[6a]N)2(CH3)	108.7205	0.416	2	108.7205	0.173	2	108.7205	0.173	2	108.7205	0.173	2	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:3:	3:4:4:	3:4:4:	C[5a]-3:N-3:N-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(C[5a]C[5a]O[5a])(NCC)2	N(PC[5a]N)(CCHH)2	N(PC[5a]N)(CCHH)2	P(C[5a]C[5a]O[5a])(NCC)2	N(PC[5a]N)(CCHH)2	N(PC[5a]N)(CCHH)2	113.8940	0.335	3	113.8940	0.112	3	113.8940	0.112	3	110.6343	6.765	9	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:3:	3:4:4:	3:4:4:	C[6]-3:N-3:N-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(C[6]P[4,6]Ge[6])(NCC)2	N(PC[6]N)(CCCH)2	N(PC[6]N)(CCCH)2	P(C[6]P[4,6]Ge[6])(NCC)2	N(PC[6]N)(CCCH)2	N(PC[6]N)(CCCH)2	108.1030	0.000	1	108.1030	0.000	1	108.1030	0.000	1	110.6343	6.765	9	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:3:	3:4:4:	3:4:4:	C[6a]-3:N-3:N-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(C[6a]C[6,6a]C[6a])(NCC)2	N(PC[6a]N)(CCHH)2	N(PC[6a]N)(CCHH)2	P(C[6a]C[6,6a]C[6a])(NCC)2	N(PC[6a]N)(CCHH)2	N(PC[6a]N)(CCHH)2	109.1470	0.000	1	109.1470	0.000	1	108.7090	0.631	3	110.6343	6.765	9	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:3:	3:4:4:	3:4:4:	C[6a]-3:N-3:N-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(C[6a]C[6a]2)(NCC)2	N(PC[6a]N)(CCCH)2	N(PC[6a]N)(CCCH)2	P(C[6a]C[6a]2)(NCC)2	N(PC[6a]N)(CCCH)2	N(PC[6a]N)(CCCH)2	109.1880	0.000	1	109.1880	0.000	1	108.7090	0.631	3	110.6343	6.765	9	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:3:	3:4:4:	3:4:4:	C[6a]-3:N-3:N-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(C[6a]C[6a]2)(NCC)2	N(PC[6a]N)(CH3)2	N(PC[6a]N)(CH3)2	P(C[6a]C[6a]2)(NCC)2	N(PC[6a]N)(CH3)2	N(PC[6a]N)(CH3)2	107.7920	0.000	1	107.7920	0.000	1	108.7090	0.631	3	110.6343	6.765	9	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:3:	3:4:4:	3:4:4:	N[5]-3:N-3:N-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(N[5]C[5]2)(NCC)2	N(PN[5]N)(CCCH)2	N(PN[5]N)(CCCH)2	P(N[5]C[5]2)(NCC)2	N(PN[5]N)(CCCH)2	N(PN[5]N)(CCCH)2	108.8630	0.000	1	108.8630	0.000	1	108.8630	0.000	1	110.6343	6.765	9	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:3:	3:4:4:	3:4:4:	P[3]-3:N-3:N-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(P[3]P[3,3]2)(NCC)2	N(PP[3]N)(CCCH)2	N(PP[3]N)(CCCH)2	P(P[3]P[3,3]2)(NCC)2	N(PP[3]N)(CCCH)2	N(PP[3]N)(CCCH)2	110.9340	0.000	1	110.9340	0.000	1	110.9340	0.000	1	110.6343	6.765	9	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:3:	4:3:3:	3:4:4:	C[6a]-3:N-3:N-3:	C[6]-4:P-3:P-3:	P-3:C-4:C-4:	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(C[6]C[6]2H)(PC[6a]N)2	N(PC[6a]N)(CCCH)(CH3)	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(C[6]C[6]2H)(PC[6a]N)2	N(PC[6a]N)(CCCH)(CH3)	109.7560	0.000	1	109.7560	0.000	1	109.7560	0.000	1	109.7560	0.000	1	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:3:	4:3:4:	3:3:4:	C[6a]-3:N-3:N-3:	C[6]-4:P-3:C-4:	P-3:P-3:C-4:	P(C[6a]C[6a]2)(NC[6]C)(NCP)	N(C[6]C[6]2H)(PC[6a]N)(CH3)	N(PC[6a]2)(PC[6a]N)(CCCH)	P(C[6a]C[6a]2)(NC[6]C)(NCP)	N(C[6]C[6]2H)(PC[6a]N)(CH3)	N(PC[6a]2)(PC[6a]N)(CCCH)	109.4865	0.087	2	109.4865	0.008	2	109.7573	0.224	3	109.7573	0.224	3	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:3:	4:3:4:	3:3:4:	C[6a]-3:N-3:N-3:	C[6]-4:P-3:C-4:	P-3:P-3:C-4:	P(C[6a]C[6a]2)(NC[6]C)(NCP)	N(C[6]C[6]2H)(PC[6a]N)(CH3)	N(PC[6a]N)2(CH3)	P(C[6a]C[6a]2)(NC[6]C)(NCP)	N(C[6]C[6]2H)(PC[6a]N)(CH3)	N(PC[6a]N)2(CH3)	110.2990	0.000	1	110.2990	0.000	1	109.7573	0.224	3	109.7573	0.224	3	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:3:	4:4:3:	4:4:3:	N-3:N-3:N-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(NCC)3	N(CC[6a]HH)(CCHH)(PNN)	N(CC[6a]HH)(CCHH)(PNN)	P(NCC)3	N(CC[6a]HH)(CCHH)(PNN)	N(CC[6a]HH)(CCHH)(PNN)	102.0640	0.000	1	102.0640	0.000	1	102.0640	0.000	1	107.5277	13.761	4	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP2	P	N	N	3:3:3:	4:4:3:	4:4:3:	N-3:N-3:P-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(NCC)2(PCC)	N(CCCH)2(PNP)	N(CCCH)2(PNP)	P(NCC)2(PCC)	N(CCCH)2(PNP)	N(CCCH)2(PNP)	109.3490	0.860	3	109.3490	0.739	3	109.3490	0.739	3	107.5277	13.761	4	109.5091	5.341	25	109.5091	5.341	25
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:2:	3:3:3:	4:4:3:	N-3:N-3:C-2:	C[6a]-3:C[6a]-3:P-3:	C-4:C-4:P-3:	P(NC[6a]2)(NCC)(CW)	N(C[6a]C[6a]2)2(PCN)	N(CCCH)2(PCN)	P(NC[6a]2)(NCC)(CW)	N(C[6a]C[6a]2)2(PCN)	N(CCCH)2(PCN)	109.8080	0.000	1	109.8080	0.000	1	109.8080	0.000	1	109.8080	0.000	1	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:3:	3:3:1:	3:3:4:	C[6a]-3:N-3:N-3:	C[6a]-3:P-3:H-1:	P-3:P-3:C-4:	P(C[6a]C[6a]2)(NC[6a]H)(NCP)	N(C[6a]C[6a]2)(PC[6a]N)(H)	N(PC[6a]N)2(CH3)	P(C[6a]C[6a]2)(NC[6a]H)(NCP)	N(C[6a]C[6a]2)(PC[6a]N)(H)	N(PC[6a]N)2(CH3)	105.6325	1.399	2	105.6325	1.958	2	105.6325	1.958	2	105.6325	1.958	2	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:3:	3:3:1:	4:4:3:	N-3:N-3:N-3:	C[6a]-3:P-3:H-1:	C-4:C-4:P-3:	P(NC[6a]H)(NCC)2	N(C[6a]C[6a]2)(PNN)(H)	N(CCCH)2(PNN)	P(NC[6a]H)(NCC)2	N(C[6a]C[6a]2)(PNN)(H)	N(CCCH)2(PNN)	103.8252	6.065	2	103.8252	36.788	2	103.4435	33.642	4	103.4435	33.642	4	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:3:	3:3:1:	4:4:3:	N-3:N-3:N-3:	C[6a]-3:P-3:H-1:	C-4:C-4:P-3:	P(NC[6a]H)(NCC)2	N(C[6a]C[6a]2)(PNN)(H)	N(CCHH)2(PNN)	P(NC[6a]H)(NCC)2	N(C[6a]C[6a]2)(PNN)(H)	N(CCHH)2(PNN)	103.0618	7.972	2	103.0618	63.556	2	103.4435	33.642	4	103.4435	33.642	4	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:3:	3:4:1:	3:3:4:	C[6a]-3:N-3:N-3:	P-3:C-4:H-1:	P-3:P-3:C-4:	P(C[6a]C[6a]2)(NCH)(NCP)	N(PC[6a]N)(CC3)(H)	N(PC[6a]N)2(CH3)	P(C[6a]C[6a]2)(NCH)(NCP)	N(PC[6a]N)(CC3)(H)	N(PC[6a]N)2(CH3)	107.0305	2.584	2	107.0305	6.680	2	107.0305	6.680	2	107.0305	6.680	2	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:3:	3:4:4:	3:4:4:	C[5a]-3:N-3:N-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(C[5a]C[5a]S[5a])(NCC)2	N(PC[5a]N)(CCHH)2	N(PC[5a]N)(CCHH)2	P(C[5a]C[5a]S[5a])(NCC)2	N(PC[5a]N)(CCHH)2	N(PC[5a]N)(CCHH)2	113.7290	0.000	1	113.7290	0.000	1	113.7290	0.000	1	109.9917	12.263	3	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:3:	3:4:4:	3:4:4:	C[6a]-3:N-3:N-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(C[6a]C[6,6a]C[6a])(NCC)2	N(PC[6a]N)(CCHH)2	N(PC[6a]N)(CCHH)2	P(C[6a]C[6,6a]C[6a])(NCC)2	N(PC[6a]N)(CCHH)2	N(PC[6a]N)(CCHH)2	109.4600	0.000	1	109.4600	0.000	1	108.1230	3.575	2	109.9917	12.263	3	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:3:	3:4:4:	3:4:4:	C[6a]-3:N-3:N-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(C[6a]C[6a,6a]2)(NCC)2	N(PC[6a]N)(CH3)2	N(PC[6a]N)(CH3)2	P(C[6a]C[6a,6a]2)(NCC)2	N(PC[6a]N)(CH3)2	N(PC[6a]N)(CH3)2	106.7860	0.000	1	106.7860	0.000	1	108.1230	3.575	2	109.9917	12.263	3	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:3:	4:3:3:	3:4:4:	C[6a]-3:N-3:N-3:	C[6]-4:P-3:P-3:	P-3:C-4:C-4:	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(C[6]C[6]2H)(PC[6a]N)2	N(PC[6a]N)(CCCH)(CH3)	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(C[6]C[6]2H)(PC[6a]N)2	N(PC[6a]N)(CCCH)(CH3)	109.0000	0.000	1	109.0000	0.000	1	110.3425	3.605	2	110.3425	3.605	2	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:3:	4:3:3:	3:4:4:	C[6a]-3:N-3:N-3:	C[6]-4:P-3:P-3:	P-3:C-4:C-4:	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(C[6]C[6]2H)(PC[6a]N)2	N(PC[6a]N)(CCHH)(CH3)	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(C[6]C[6]2H)(PC[6a]N)2	N(PC[6a]N)(CCHH)(CH3)	111.6850	0.000	1	111.6850	0.000	1	110.3425	3.605	2	110.3425	3.605	2	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:3:	4:3:4:	3:3:4:	C[6a]-3:N-3:N-3:	C[6]-4:P-3:C-4:	P-3:P-3:C-4:	P(C[6a]C[6a]2)(NC[6]C)(NCP)	N(C[6]C[6]2H)(PC[6a]N)(CH3)	N(PC[6a]N)2(CH3)	P(C[6a]C[6a]2)(NC[6]C)(NCP)	N(C[6]C[6]2H)(PC[6a]N)(CH3)	N(PC[6a]N)2(CH3)	110.1740	0.000	1	110.1740	0.000	1	110.1740	0.000	1	110.1740	0.000	1	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:3:	4:4:3:	4:4:3:	N-3:N-3:N-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(NCC)3	N(CH3)2(PNN)	N(CH3)2(PNN)	P(NCC)3	N(CH3)2(PNN)	N(CH3)2(PNN)	104.3593	7.402	4	104.3593	54.794	4	104.3593	54.794	4	108.3040	34.815	9	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:3:	4:4:3:	4:4:3:	N-3:N-3:P-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(NCC)2(PCC)	N(CCHH)2(PNP)	N(CCHH)2(PNP)	P(NCC)2(PCC)	N(CCHH)2(PNP)	N(CCHH)2(PNP)	110.6160	0.000	1	110.6160	0.000	1	110.6160	0.000	1	108.3040	34.815	9	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:3:	4:4:3:	4:4:3:	P-3:N-3:N-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(PC[5]W)(NCC)2	N(CCHH)2(PNP)	N(CCHH)2(PNP)	P(PC[5]W)(NCC)2	N(CCHH)2(PNP)	N(CCHH)2(PNP)	110.8610	0.000	1	110.8610	0.000	1	111.6707	0.405	4	108.3040	34.815	9	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:3:	4:4:3:	4:4:3:	P-3:N-3:N-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(PC[6a]2)(NCC)2	N(CCCH)2(PNP)	N(CCCH)2(PNP)	P(PC[6a]2)(NCC)2	N(CCCH)2(PNP)	N(CCCH)2(PNP)	111.5180	0.000	1	111.5180	0.000	1	111.6707	0.405	4	108.3040	34.815	9	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:3:	4:4:3:	4:4:3:	P-3:N-3:N-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(PC[6a]C)(NCC)2	N(CCCH)2(PNP)	N(CCCH)2(PNP)	P(PC[6a]C)(NCC)2	N(CCCH)2(PNP)	N(CCCH)2(PNP)	111.9630	0.000	1	111.9630	0.000	1	111.6707	0.405	4	108.3040	34.815	9	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP2_SP3	P	N	N	3:3:3:	4:4:3:	4:4:3:	P-3:N-3:N-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(PHfSi)(NCC)2	N(CCHH)2(PNP)	N(CCHH)2(PNP)	P(PHfSi)(NCC)2	N(CCHH)2(PNP)	N(CCHH)2(PNP)	112.3410	0.000	1	112.3410	0.000	1	111.6707	0.405	4	108.3040	34.815	9	107.6866	23.552	24	107.6866	23.552	24
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	3:3:4:	3:4:1:	C[6a]-3:N-3:N-3:	P-3:P-3:C-4:	P-3:C-4:H-1:	P(C[6a]C[6a]2)(NCH)(NCP)	N(PC[6a]2)(PC[6a]N)(CCCH)	N(PC[6a]N)(CCHH)(H)	P(C[6a]C[6a]2)(NCH)(NCP)	N(PC[6a]2)(PC[6a]N)(CCCH)	N(PC[6a]N)(CCHH)(H)	107.6990	0.000	1	107.6990	0.000	1	107.6990	0.000	1	107.6990	0.000	1	106.3699	28.520	19	106.3699	28.520	19
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	3:4:4:	3:4:4:	B[5a]-3:N-3:N-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(B[5a]N[5a]2)(NCC)2	N(PB[5a]N)(CH3)2	N(PB[5a]N)(CH3)2	P(B[5a]N[5a]2)(NCC)2	N(PB[5a]N)(CH3)2	N(PB[5a]N)(CH3)2	112.3740	0.000	1	112.3740	0.000	1	112.3740	0.000	1	109.5512	20.386	6	106.3699	28.520	19	106.3699	28.520	19
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	3:4:4:	3:4:4:	C[5a]-3:N-3:N-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(C[5a]C[5a]O[5a])(NCC)2	N(PC[5a]N)(CCHH)2	N(PC[5a]N)(CCHH)2	P(C[5a]C[5a]O[5a])(NCC)2	N(PC[5a]N)(CCHH)2	N(PC[5a]N)(CCHH)2	113.6110	0.000	1	113.6110	0.000	1	113.5160	0.018	2	109.5512	20.386	6	106.3699	28.520	19	106.3699	28.520	19
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	3:4:4:	3:4:4:	C[5a]-3:N-3:N-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(C[5a]C[5a]S[5a])(NCC)2	N(PC[5a]N)(CCHH)2	N(PC[5a]N)(CCHH)2	P(C[5a]C[5a]S[5a])(NCC)2	N(PC[5a]N)(CCHH)2	N(PC[5a]N)(CCHH)2	113.4210	0.000	1	113.4210	0.000	1	113.5160	0.018	2	109.5512	20.386	6	106.3699	28.520	19	106.3699	28.520	19
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	3:4:4:	3:4:4:	C[6]-3:N-3:N-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(C[6]P[5,6]Ge[6])(NCC)2	N(PC[6]N)(CCCH)2	N(PC[6]N)(CCCH)2	P(C[6]P[5,6]Ge[6])(NCC)2	N(PC[6]N)(CCCH)2	N(PC[6]N)(CCCH)2	102.7410	0.000	1	102.7410	0.000	1	102.7410	0.000	1	109.5512	20.386	6	106.3699	28.520	19	106.3699	28.520	19
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	3:4:4:	3:4:4:	C[6a]-3:N-3:N-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(C[6a]C[6a,6a]2)(NCC)2	N(PC[6a]N)(CH3)2	N(PC[6a]N)(CH3)2	P(C[6a]C[6a,6a]2)(NCC)2	N(PC[6a]N)(CH3)2	N(PC[6a]N)(CH3)2	105.5360	0.000	1	105.5360	0.000	1	105.5360	0.000	1	109.5512	20.386	6	106.3699	28.520	19	106.3699	28.520	19
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	3:4:4:	3:4:4:	P[3]-3:N-3:N-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(P[3]P[3,3]2)(NCC)2	N(PP[3]N)(CCCH)2	N(PP[3]N)(CCCH)2	P(P[3]P[3,3]2)(NCC)2	N(PP[3]N)(CCCH)2	N(PP[3]N)(CCCH)2	109.6240	0.000	1	109.6240	0.000	1	109.6240	0.000	1	109.5512	20.386	6	106.3699	28.520	19	106.3699	28.520	19
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	4:3:3:	3:4:4:	C[6a]-3:N-3:N-3:	C[6]-4:P-3:P-3:	P-3:C-4:C-4:	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(C[6]C[6]2H)(PC[6a]N)2	N(PC[6a]N)(CCHH)(CH3)	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(C[6]C[6]2H)(PC[6a]N)2	N(PC[6a]N)(CCHH)(CH3)	110.1040	0.000	1	110.1040	0.000	1	110.1040	0.000	1	110.1040	0.000	1	106.3699	28.520	19	106.3699	28.520	19
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	4:4:3:	4:4:3:	C-3:N-3:N-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(CC[6a]O)(NCC)2	N(CCCH)2(PCN)	N(CCCH)2(PCN)	P(CC[6a]O)(NCC)2	N(CCCH)2(PCN)	N(CCCH)2(PCN)	112.5120	0.000	1	112.5120	0.000	1	112.5120	0.000	1	104.1743	28.196	11	106.3699	28.520	19	106.3699	28.520	19
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	4:4:3:	4:4:3:	N-3:N-3:N-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(NCC)3	N(CC[6a]HH)(CCHH)(PNN)	N(CC[6a]HH)(CCHH)(PNN)	P(NCC)3	N(CC[6a]HH)(CCHH)(PNN)	N(CC[6a]HH)(CCHH)(PNN)	102.0540	0.000	1	102.0540	0.000	1	100.4289	9.356	5	104.1743	28.196	11	106.3699	28.520	19	106.3699	28.520	19
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	4:4:3:	4:4:3:	N-3:N-3:N-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(NCC)3	N(CH3)2(PNN)	N(CH3)2(PNN)	P(NCC)3	N(CH3)2(PNN)	N(CH3)2(PNN)	97.3802	0.118	2	97.3802	0.014	2	100.4289	9.356	5	104.1743	28.196	11	106.3699	28.520	19	106.3699	28.520	19
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	4:4:3:	4:4:3:	N-3:N-3:N-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(NC[6a]H)(NCC)2	N(CCCH)2(PNN)	N(CCCH)2(PNN)	P(NC[6a]H)(NCC)2	N(CCCH)2(PNN)	N(CCCH)2(PNN)	104.4230	0.000	1	104.4230	0.000	1	100.4289	9.356	5	104.1743	28.196	11	106.3699	28.520	19	106.3699	28.520	19
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	4:4:3:	4:4:3:	N-3:N-3:N-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(NC[6a]H)(NCC)2	N(CCHH)2(PNN)	N(CCHH)2(PNN)	P(NC[6a]H)(NCC)2	N(CCHH)2(PNN)	N(CCHH)2(PNN)	100.9070	0.000	1	100.9070	0.000	1	100.4289	9.356	5	104.1743	28.196	11	106.3699	28.520	19	106.3699	28.520	19
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	4:4:3:	4:4:3:	N-3:N-3:N-3:	C[5]-4:C-4:P-3:	C-4:C-4:P-3:	P(NC[5]C)2(NCC)	N(C[5]C[5]2Fe)(CCHH)(PNN)	N(CCCH)2(PNN)	P(NC[5]C)2(NCC)	N(C[5]C[5]2Fe)(CCHH)(PNN)	N(CCCH)2(PNN)	101.7775	0.566	2	101.7775	0.321	2	101.7775	0.321	2	104.1743	28.196	11	106.3699	28.520	19	106.3699	28.520	19
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	4:4:3:	4:4:3:	N-3:N-3:N-3:	C[5]-4:C-4:P-3:	C[5]-4:C-4:P-3:	P(NC[5]C)2(NCC)	N(C[5]C[5]2Fe)(CCHH)(PNN)	N(C[5]C[5]2Fe)(CCHH)(PNN)	P(NC[5]C)2(NCC)	N(C[5]C[5]2Fe)(CCHH)(PNN)	N(C[5]C[5]2Fe)(CCHH)(PNN)	106.2220	0.000	1	106.2220	0.000	1	106.2220	0.000	1	104.1743	28.196	11	106.3699	28.520	19	106.3699	28.520	19
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	4:4:3:	4:4:3:	P-3:N-3:N-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(PHfSi)(NCC)2	N(CCHH)2(PNP)	N(CCHH)2(PNP)	P(PHfSi)(NCC)2	N(CCHH)2(PNP)	N(CCHH)2(PNP)	111.8840	0.000	1	111.8840	0.000	1	110.7420	2.608	2	104.1743	28.196	11	106.3699	28.520	19	106.3699	28.520	19
945	956	956	0:SP3_SP3_SP3	P	N	N	3:3:3:	4:4:3:	4:4:3:	P-3:N-3:N-3:	C-4:C-4:P-3:	C-4:C-4:P-3:	P(PZr2)(NCC)2	N(CCHH)2(PNP)	N(CCHH)2(PNP)	P(PZr2)(NCC)2	N(CCHH)2(PNP)	N(CCHH)2(PNP)	109.6000	0.000	1	109.6000	0.000	1	110.7420	2.608	2	104.1743	28.196	11	106.3699	28.520	19	106.3699	28.520	19
945	956	983	0:SP3_SP1_SP2	P	N	C	3:3:2:	3:3:3:	3:2:	C[6a]-3:N-3:C-2:	C[6a]-3:C[6a]-3:P-3:	P-3:C-2:	P(C[6a]C[6a]2)(NC[6a]2)(CC)	N(C[6a]C[6a]2)2(PC[6a]C)	C(PC[6a]N)(CC)	P(C[6a]C[6a]2)(NC[6a]2)(CC)	N(C[6a]C[6a]2)2(PC[6a]C)	C(PC[6a]N)(CC)	101.3120	0.000	1	101.3120	0.000	1	101.3120	0.000	1	101.3120	0.000	1	101.3120	0.000	1	101.3120	0.000	1
945	956	983	0:SP3_SP1_SP3	P	N	C	3:3:2:	3:4:4:	3:2:	C[5]-3:N-3:C-2:	P-3:C-4:C-4:	P-3:C-2:	P(C[5]C[5]P[5])(NCC)(CC)	N(PC[5]C)(CH3)2	C(PC[5]N)(CC[6a])	P(C[5]C[5]P[5])(NCC)(CC)	N(PC[5]C)(CH3)2	C(PC[5]N)(CC[6a])	103.8670	0.000	1	103.8670	0.000	1	103.8670	0.000	1	103.8670	0.000	1	103.8670	0.000	1	103.8670	0.000	1
945	956	992	0:SP3_SP2_SP3	P	N	P	4:4:3:	4:4:3:	4:4:4:3:	P-4:P-4:N-3:	C-4:C-4:P-3:	C-4:C-4:C-4:P-3:	P(PC3)2(NCC)	N(CCCH)2(PPP)	P(CH3)3(PNP)	P(PC3)2(NCC)	N(CCCH)2(PPP)	P(CH3)3(PNP)	106.8245	0.466	4	106.8245	0.217	4	106.8245	0.217	4	106.8245	0.217	4	106.8245	0.217	4	106.8245	0.217	4
945	956	992	0:SP3_SP3_SP3	P	N	P	4:4:3:	4:4:3:	4:4:4:3:	P-4:P-4:N-3:	C-4:C-4:P-3:	C-4:C-4:C-4:P-3:	P(PC3)2(NCC)	N(CCCH)2(PPP)	P(CH3)3(PNP)	P(PC3)2(NCC)	N(CCCH)2(PPP)	P(CH3)3(PNP)	106.5665	0.817	2	106.5665	0.667	2	106.5665	0.667	2	106.5665	0.667	2	106.5665	0.667	2	106.5665	0.667	2
945	969	969	0:SP3_SP-NON_SP-NON	P	Ga	Ga	3:3:3:	3:4:4:	3:4:4:	C[5]-3:Ga-3:Ga-3:	P-3:C-4:C-4:	P-3:C-4:C-4:	P(C[5]N[5]2)(GaCC)2	Ga(PC[5]Ga)(CC3)2	Ga(PC[5]Ga)(CC3)2	P(C[5]N[5]2)(GaCC)2	Ga(PC[5]Ga)(CC3)2	Ga(PC[5]Ga)(CC3)2	100.9050	0.000	1	100.9050	0.000	1	100.9050	0.000	1	100.9050	0.000	1	100.9050	0.000	1	100.9050	0.000	1
945	992	992	0:SP3_SP3_SP3	P	P	P	3:4:4:	4:4:3:4:	4:4:3:4:	C[6a]-3:P-4:P-4:	C[6]-4:C[6]-4:P-3:C-4:	C[6]-4:C[6]-4:P-3:C-4:	P(C[6a]C[6a]N[6a])(PC[6]2C)2	P(C[6]C[6]2H)2(PC[6a]P)(CH3)	P(C[6]C[6]2H)2(PC[6a]P)(CH3)	P(C[6a]C[6a]N[6a])(PC[6]2C)2	P(C[6]C[6]2H)2(PC[6a]P)(CH3)	P(C[6]C[6]2H)2(PC[6a]P)(CH3)	107.4390	0.000	1	107.4390	0.000	1	107.4390	0.000	1	107.4390	0.000	1	105.1736	7.779	7	105.1736	7.779	7
945	992	992	0:SP3_SP3_SP3	P	P	P	4:4:3:	4:4:4:3:	4:4:4:3:	P-4:P-4:N-3:	C-4:C-4:C-4:P-3:	C-4:C-4:C-4:P-3:	P(PC3)2(NCC)	P(CH3)3(PNP)	P(CH3)3(PNP)	P(PC3)2(NCC)	P(CH3)3(PNP)	P(CH3)3(PNP)	105.0657	0.696	3	105.0657	0.485	3	105.0657	0.485	3	105.0657	0.485	3	105.1736	7.779	7	105.1736	7.779	7
945	992	992	0:SP3_SP3_SP3	P	P	P	4:4:4:	3:4:4:4:	3:4:4:4:	C[6]-4:P-4:P-4:	P-3:C-4:C-4:C-4:	P-3:C-4:C-4:C-4:	P(C[6]C[6]2H)(PC3)2	P(PC[6]P)(CH3)3	P(PC[6]P)(CH3)3	P(C[6]C[6]2H)(PC3)2	P(PC[6]P)(CH3)3	P(PC[6]P)(CH3)3	103.1150	0.000	1	103.1150	0.000	1	103.1150	0.000	1	103.1150	0.000	1	105.1736	7.779	7	105.1736	7.779	7
945	992	992	0:SP3_SP3_SP3	P	P	P	4:4:4:	4:4:4:3:	4:4:4:3:	C-4:P-4:P-4:	C-4:C-4:C-4:P-3:	C-4:C-4:C-4:P-3:	P(CC3)(PC3)2	P(CH3)3(PCP)	P(CH3)3(PCP)	P(CC3)(PC3)2	P(CH3)3(PCP)	P(CH3)3(PCP)	100.9720	0.000	1	100.9720	0.000	1	105.2320	36.295	2	105.2320	36.295	2	105.1736	7.779	7	105.1736	7.779	7
945	992	992	0:SP3_SP3_SP3	P	P	P	4:4:4:	4:4:4:3:	4:4:4:3:	C-4:P-4:P-4:	C-4:C-4:C-4:P-3:	C-4:C-4:C-4:P-3:	P(CH3)(PC3)2	P(CH3)3(PCP)	P(CH3)3(PCP)	P(CH3)(PC3)2	P(CH3)3(PCP)	P(CH3)3(PCP)	109.4920	0.000	1	109.4920	0.000	1	105.2320	36.295	2	105.2320	36.295	2	105.1736	7.779	7	105.1736	7.779	7
946	542	542	5:SP1_SP2_SP2	Ge[5]	N[5,6]	N[5,6]	3:3:	3:2:3:	3:2:3:	N[5,6]-3:N[5,6]-3:	C[5,6]-3:Ge[5]-2:C[6]-3:	C[5,6]-3:Ge[5]-2:C[6]-3:	Ge[5](N[5,6]C[5,6]C[6])2	N[5,6](C[5,6]C[5,6]C[6])(Ge[5]N[5,6])(C[6]C[6]H)	N[5,6](C[5,6]C[5,6]C[6])(Ge[5]N[5,6])(C[6]C[6]H)	Ge[5](N[5,6]C[5,6]C[6])2{2|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6]C[6])(Ge[5]N[5,6])(C[6]C[6]H){2|H<1>,3|C<3>}	N[5,6](C[5,6]C[5,6]C[6])(Ge[5]N[5,6])(C[6]C[6]H){2|H<1>,3|C<3>}	77.4870	0.000	1	77.4870	0.000	1	77.4870	0.000	1	77.4870	0.000	1	77.4870	0.000	1	83.8263	20.097	22
946	542	542	5:SP1_SP2_SP2	Ge[5]	N[5]	N[5]	3:3:	3:2:1:	3:2:4:	N[5]-3:N[5]-3:	C[5,6a]-3:Ge[5]-2:H-1:	C[5,6a]-3:Ge[5]-2:C-4:	Ge[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)	N[5](C[5,6a]C[5,6a]C[6a])(Ge[5]N[5])(H)	N[5](C[5,6a]C[5,6a]C[6a])(Ge[5]N[5])(CC3)	Ge[5](N[5]C[5,6a]C)(N[5]C[5,6a]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(Ge[5]N[5])(H){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(Ge[5]N[5])(CC3){2|C<3>,2|H<1>}	84.3467	0.158	6	84.3467	0.025	6	84.3467	0.025	6	84.3467	0.025	6	84.1282	18.997	21	83.8263	20.097	22
946	542	542	5:SP1_SP2_SP2	Ge[5]	N[5]	N[5]	3:3:	3:2:4:	3:2:4:	N[5]-3:N[5]-3:	C[5,6a]-3:Ge[5]-2:C-4:	C[5,6a]-3:Ge[5]-2:C-4:	Ge[5](N[5]C[5,6a]C)2	N[5](C[5,6a]C[5,6a]C[6a])(Ge[5]N[5])(CCHH)	N[5](C[5,6a]C[5,6a]C[6a])(Ge[5]N[5])(CCHH)	Ge[5](N[5]C[5,6a]C)2{2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(Ge[5]N[5])(CCHH){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(Ge[5]N[5])(CCHH){1|C<4>,1|H<1>,2|C<3>}	84.7542	0.328	3	84.7542	0.108	3	84.7697	0.085	5	83.4333	2.584	9	84.1282	18.997	21	83.8263	20.097	22
946	542	542	5:SP1_SP2_SP2	Ge[5]	N[5]	N[5]	3:3:	3:2:4:	3:2:4:	N[5]-3:N[5]-3:	C[5,6a]-3:Ge[5]-2:C-4:	C[5,6a]-3:Ge[5]-2:C-4:	Ge[5](N[5]C[5,6a]C)2	N[5](C[5,6a]C[5,6a]C[6a])(Ge[5]N[5])(CC[6a]HH)	N[5](C[5,6a]C[5,6a]C[6a])(Ge[5]N[5])(CCHH)	Ge[5](N[5]C[5,6a]C)2{2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(Ge[5]N[5])(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(Ge[5]N[5])(CCHH){1|C<4>,1|H<1>,2|C<3>}	84.7931	0.348	2	84.7931	0.121	2	84.7697	0.085	5	83.4333	2.584	9	84.1282	18.997	21	83.8263	20.097	22
946	542	542	5:SP1_SP2_SP2	Ge[5]	N[5]	N[5]	3:3:	3:2:4:	3:2:4:	N[5]-3:N[5]-3:	C[5]-3:Ge[5]-2:C-4:	C[5]-3:Ge[5]-2:C-4:	Ge[5](N[5]C[5]C)2	N[5](C[5]C[5]C)(Ge[5]N[5])(CC3)	N[5](C[5]C[5]C)(Ge[5]N[5])(CC3)	Ge[5](N[5]C[5]C)2{2|C<3>}	N[5](C[5]C[5]C)(Ge[5]N[5])(CC3){1|C<3>,1|C<4>}	N[5](C[5]C[5]C)(Ge[5]N[5])(CC3){1|C<3>,1|C<4>}	82.0889	0.000	1	82.0889	0.000	1	81.7627	0.081	4	83.4333	2.584	9	84.1282	18.997	21	83.8263	20.097	22
946	542	542	5:SP1_SP2_SP2	Ge[5]	N[5]	N[5]	3:3:	3:2:4:	3:2:4:	N[5]-3:N[5]-3:	C[5]-3:Ge[5]-2:C-4:	C[5]-3:Ge[5]-2:C-4:	Ge[5](N[5]C[5]C)2	N[5](C[5]C[5]C)(Ge[5]N[5])(CCHH)	N[5](C[5]C[5]C)(Ge[5]N[5])(CCHH)	Ge[5](N[5]C[5]C)2{2|C<3>}	N[5](C[5]C[5]C)(Ge[5]N[5])(CCHH){1|C<3>,1|C<4>}	N[5](C[5]C[5]C)(Ge[5]N[5])(CCHH){1|C<3>,1|C<4>}	81.6539	0.225	3	81.6539	0.051	3	81.7627	0.081	4	83.4333	2.584	9	84.1282	18.997	21	83.8263	20.097	22
946	542	542	5:SP1_SP2_SP2	Ge[5]	N[5]	N[5]	3:3:	3:3:2:	3:3:2:	N[5]-3:N[5]-3:	C[5,6a]-3:C[6a]-3:Ge[5]-2:	C[5,6a]-3:C[6a]-3:Ge[5]-2:	Ge[5](N[5]C[5,6a]C[6a])2	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(Ge[5]N[5])	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(Ge[5]N[5])	Ge[5](N[5]C[5,6a]C[6a])2{6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(Ge[5]N[5]){1|H<1>,2|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(Ge[5]N[5]){1|H<1>,2|C<4>,5|C<3>}	84.6607	0.208	4	84.6607	0.043	4	84.6607	0.043	4	84.6607	0.043	4	84.1282	18.997	21	83.8263	20.097	22
946	542	542	5:SP1_SP2_SP2	Ge[5]	N[5]	N[5]	3:3:	4:2:3:	4:2:3:	N[5]-3:N[5]-3:	C[5]-4:Ge[5]-2:C-3:	C[5]-4:Ge[5]-2:C-3:	Ge[5](N[5]C[5]C)2	N[5](C[5]C[5]HH)(Ge[5]N[5])(CC[6a]C)	N[5](C[5]C[5]HH)(Ge[5]N[5])(CC[6a]C)	Ge[5](N[5]C[5]C)2{4|H<1>}	N[5](C[5]C[5]HH)(Ge[5]N[5])(CC[6a]C){1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)(Ge[5]N[5])(CC[6a]C){1|C<3>,2|H<1>}	72.3193	0.000	1	72.3193	0.000	1	72.3193	0.000	1	72.3193	0.000	1	84.1282	18.997	21	83.8263	20.097	22
946	542	542	5:SP1_SP2_SP2	Ge[5]	N[5]	N[5]	3:3:	4:3:2:	4:3:2:	N[5]-3:N[5]-3:	Si[5]-4:C[6a]-3:Ge[5]-2:	Si[5]-4:C[6a]-3:Ge[5]-2:	Ge[5](N[5]C[6a]Si[5])2	N[5](Si[5]Si[5]CC)(C[6a]C[6a]2)(Ge[5]N[5])	N[5](Si[5]Si[5]CC)(C[6a]C[6a]2)(Ge[5]N[5])	Ge[5](N[5]C[6a]Si[5])2{4|C<3>,4|C<4>}	N[5](Si[5]Si[5]CC)(C[6a]C[6a]2)(Ge[5]N[5]){3|C<3>,4|C<4>}	N[5](Si[5]Si[5]CC)(C[6a]C[6a]2)(Ge[5]N[5]){3|C<3>,4|C<4>}	98.7497	0.000	1	98.7497	0.000	1	98.7497	0.000	1	98.7497	0.000	1	84.1282	18.997	21	83.8263	20.097	22
946	542	813	5:SP1_SP2_SP2	Ge[5]	N[5,6]	N[5,6a]	3:3:	3:2:3:	3:3:2:	N[5,6a]-3:N[5,6]-3:	C[5,6,6a]-3:Ge[5]-2:C[6]-3:	C[5,6a,6a]-3:C[6a]-3:Ge[5]-2:	Ge[5](N[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6,6a]C[6])	N[5,6](C[5,6,6a]C[5,6a,6a]C[6,6a])(Ge[5]N[5,6a])(C[6]C[6]H)	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(C[6a]C[6a]H)(Ge[5]N[5,6])	Ge[5](N[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6,6a]C[6]){2|H<1>,4|C<3>}	N[5,6](C[5,6,6a]C[5,6a,6a]C[6,6a])(Ge[5]N[5,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(C[6a]C[6a]H)(Ge[5]N[5,6]){1|H<1>,4|C<3>}	77.8367	0.000	1	77.8367	0.000	1	77.8367	0.000	1	77.8367	0.000	1	77.8367	0.000	1	77.8367	0.000	1
946	727	999	5:SP1_SP2_SP3	Ge[5]	C[5,6a]	N[5,5,6]	4:3:	3:2:3:	4:3:2:4:	N[5,5,6]-4:C[5,6a]-3:	C[5,6a]-3:Ge[5]-2:C[6a]-3:	C[5,5,6]-4:Ge[5,5,6]-3:Ge[5]-2:C-4:	Ge[5](N[5,5,6]Ge[5,5,6]C[5,5,6]C)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]C[5,5,6]C[6a])(Ge[5]N[5,5,6])(C[6a]C[6a]C)	N[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(Ge[5,5,6]C[5,6,6a]N[5,5])(Ge[5]C[5,6a])(CC3)	Ge[5](N[5,5,6]Ge[5,5,6]C[5,5,6]C)(C[5,6a]C[5,6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5,6a](C[5,6a]C[5,5,6]C[6a])(Ge[5]N[5,5,6])(C[6a]C[6a]C){1|Ge<3>,1|C<3>,2|C<4>,3|H<1>}	N[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(Ge[5,5,6]C[5,6,6a]N[5,5])(Ge[5]C[5,6a])(CC3){1|C<4>,1|H<1>,4|C<3>}	84.9994	0.000	1	84.9994	0.000	1	84.9994	0.000	1	84.9994	0.000	1	84.9994	0.000	1	84.9994	0.000	1
946	891	976	5:SP1_SP2_SP3	Ge[5]	S[5]	O[5]	2:2:	3:2:	3:2:	O[5]-2:S[5]-2:	C[5,6]-3:Ge[5]-2:	N[5,6]-3:Ge[5]-2:	Ge[5](O[5]N[5,6])(S[5]C[5,6])	S[5](C[5,6]N[5,6]C[6])(Ge[5]O[5])	O[5](N[5,6]C[5,6]C[6])(Ge[5]S[5])	Ge[5](O[5]N[5,6])(S[5]C[5,6]){2|C<3>}	S[5](C[5,6]N[5,6]C[6])(Ge[5]O[5]){1|H<1>,2|C<3>}	O[5](N[5,6]C[5,6]C[6])(Ge[5]S[5]){1|H<1>,2|C<3>}	81.5189	0.000	1	81.5189	0.000	1	81.5189	0.000	1	81.5189	0.000	1	81.5189	0.000	1	81.5189	0.000	1
946	939	955	5:SP1_SP2_SP3	Ge[5]	Ge[5]	P[5]	4:3:	3:3:2:	3:3:3:2:	P[5]-4:Ge[5]-3:	C[5,6a]-3:C[6a]-3:Ge[5]-2:	C[5,6a]-3:C[6a]-3:C[6a]-3:Ge[5]-2:	Ge[5](P[5]C[5,6a]C[6a]2)(Ge[5]C[5,6a]C[6a])	Ge[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(Ge[5]P[5])	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(Ge[5]Ge[5])	Ge[5](P[5]C[5,6a]C[6a]2)(Ge[5]C[5,6a]C[6a]){8|C<3>}	Ge[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(Ge[5]P[5]){1|H<1>,8|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(Ge[5]Ge[5]){5|H<1>,7|C<3>}	80.2114	0.000	1	80.2114	0.000	1	80.2114	0.000	1	80.2114	0.000	1	80.2114	0.000	1	80.2114	0.000	1
946	955	955	5:SP1_SP3_SP3	Ge[5]	P[5]	P[5]	4:4:	3:2:4:4:	3:2:4:4:	P[5]-4:P[5]-4:	C[5,6a]-3:Ge[5]-2:C-4:C-4:	C[5,6a]-3:Ge[5]-2:C-4:C-4:	Ge[5](P[5]C[5,6a]CC)2	P[5](C[5,6a]C[5,6a]C[6a])(Ge[5]P[5])(CH3)2	P[5](C[5,6a]C[5,6a]C[6a])(Ge[5]P[5])(CH3)2	Ge[5](P[5]C[5,6a]CC)2{2|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(Ge[5]P[5])(CH3)2{1|H<1>,2|C<3>,2|C<4>}	P[5](C[5,6a]C[5,6a]C[6a])(Ge[5]P[5])(CH3)2{1|H<1>,2|C<3>,2|C<4>}	80.1815	0.227	8	80.1815	0.051	8	80.1815	0.051	8	80.1815	0.051	8	80.6484	0.509	12	80.6484	0.509	12
946	955	955	5:SP1_SP3_SP3	Ge[5]	P[5]	P[5]	4:4:	4:2:4:4:	4:2:4:4:	P[5]-4:P[5]-4:	C[5]-4:Ge[5]-2:C-4:C-4:	C[5]-4:Ge[5]-2:C-4:C-4:	Ge[5](P[5]C[5]CC)2	P[5](C[5]C[5]HH)(Ge[5]P[5])(CCHH)2	P[5](C[5]C[5]HH)(Ge[5]P[5])(CCHH)2	Ge[5](P[5]C[5]CC)2{4|H<1>}	P[5](C[5]C[5]HH)(Ge[5]P[5])(CCHH)2{2|C<4>,2|H<1>}	P[5](C[5]C[5]HH)(Ge[5]P[5])(CCHH)2{2|C<4>,2|H<1>}	81.5714	0.036	2	81.5714	0.001	2	81.5823	0.002	4	81.5823	0.002	4	80.6484	0.509	12	80.6484	0.509	12
946	955	955	5:SP1_SP3_SP3	Ge[5]	P[5]	P[5]	4:4:	4:2:4:4:	4:2:4:4:	P[5]-4:P[5]-4:	C[5]-4:Ge[5]-2:C-4:C-4:	C[5]-4:Ge[5]-2:C-4:C-4:	Ge[5](P[5]C[5]CC)2	P[5](C[5]C[5]HH)(Ge[5]P[5])(CH3)2	P[5](C[5]C[5]HH)(Ge[5]P[5])(CH3)2	Ge[5](P[5]C[5]CC)2{4|H<1>}	P[5](C[5]C[5]HH)(Ge[5]P[5])(CH3)2{2|C<4>,2|H<1>}	P[5](C[5]C[5]HH)(Ge[5]P[5])(CH3)2{2|C<4>,2|H<1>}	81.5931	0.053	2	81.5931	0.003	2	81.5823	0.002	4	81.5823	0.002	4	80.6484	0.509	12	80.6484	0.509	12
947	74	74	4:SP-NON_SP2_SP2	Ga[4]	N[4]	N[4]	3:3:	3:3:2:	3:3:2:	N[4]-3:N[4]-3:	C[6a]-3:C[4]-3:Ga[4]-2:	C[6a]-3:C[4]-3:Ga[4]-2:	Ga[4](N[4]C[6a]C[4])2	N[4](C[6a]C[6a]2)(C[4]N[4]N)(Ga[4]N[4])	N[4](C[6a]C[6a]2)(C[4]N[4]N)(Ga[4]N[4])	Ga[4](N[4]C[6a]C[4])2{1|N<3>,4|C<3>}	N[4](C[6a]C[6a]2)(C[4]N[4]N)(Ga[4]N[4]){2|C<4>,3|C<3>}	N[4](C[6a]C[6a]2)(C[4]N[4]N)(Ga[4]N[4]){2|C<4>,3|C<3>}	63.8136	0.000	1	63.8136	0.000	1	63.8136	0.000	1	63.8136	0.000	1	63.8136	0.000	1	63.8136	0.000	1
948	466	478	0:SP-NON_SP3_SP3	H[6]	C[6]	C[3x4,6]	4:4:	4:2:1:1:	4:4:2:2:	C[3x4,6]-4:C[6]-4:	C[6,6]-4:H[6]-2:H-1:H-1:	C[4,4,6,6]-4:C[4,4,6]-4:H[4,4]-2:H[6]-2:	H[6](C[3x4,6]C[4,4,6,6]C[4,4,6]H[4,4])(C[6]C[6,6]HH)	C[6](C[6,6]C[3x6]C[6]C)(H[6]C[3x4,6])(H)2	C[3x4,6](C[4,4,6,6]C[3x4]C[3x6]C[6,6])(C[4,4,6]C[3x4]C[6]2)(H[4,4]C[3x4])(H[6]C[6])	H[6](C[3x4,6]C[4,4,6,6]C[4,4,6]H[4,4])(C[6]C[6,6]HH)	C[6](C[6,6]C[3x6]C[6]C)(H[6]C[3x4,6])(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3x4,6](C[4,4,6,6]C[3x4]C[3x6]C[6,6])(C[4,4,6]C[3x4]C[6]2)(H[4,4]C[3x4])(H[6]C[6]){1|C<2>,2|C<4>,2|H<1>,4|C<3>}	118.4600	0.000	1	118.4600	0.000	1	118.4600	0.000	1	118.4600	0.000	1	118.4600	0.000	1	118.4600	0.000	1
948	874	874	0:SP-NON_SP3_SP3	H[6]	B[3x6]	B[3x6]	4:4:	4:4:2:3:	4:4:2:3:	B[3x6]-4:B[3x6]-4:	C[6,6]-4:C[6,6]-4:H[6]-2:N[6]-3:	C[6,6]-4:C[6,6]-4:H[6]-2:N[6]-3:	H[6](B[3x6]C[6,6]2N[6])2	B[3x6](C[6,6]C[6]2H)2(H[6]B[3x6])(N[6]C[6]C)	B[3x6](C[6,6]C[6]2H)2(H[6]B[3x6])(N[6]C[6]C)	H[6](B[3x6]C[6,6]2N[6])2	B[3x6](C[6,6]C[6]2H)2(H[6]B[3x6])(N[6]C[6]C){1|N<3>,2|C<4>,9|H<1>}	B[3x6](C[6,6]C[6]2H)2(H[6]B[3x6])(N[6]C[6]C){1|N<3>,2|C<4>,9|H<1>}	138.5630	0.000	1	138.5630	0.000	1	138.5630	0.000	1	138.5630	0.000	1	138.5630	0.000	1	133.0482	38.363	4
948	874	874	0:SP-NON_SP3_SP3	H[6]	B[6]	B[6]	4:4:	4:3:2:1:	3:2:1:1:	B[6]-4:B[6]-4:	N[6,6]-4:C[6a]-3:H[6]-2:H-1:	C[6,6a]-3:H[6]-2:H-1:H-1:	H[6](B[6]N[6,6]C[6a]H)(B[6]C[6,6a]HH)	B[6](N[6,6]C[6,6a]C[6]2)(C[6a]C[6a]2)(H[6]B[6])(H)	B[6](C[6,6a]C[6,6a]C[6a])(H[6]B[6])(H)2	H[6](B[6]N[6,6]C[6a]H)(B[6]C[6,6a]HH)	B[6](N[6,6]C[6,6a]C[6]2)(C[6a]C[6a]2)(H[6]B[6])(H){1|N<3>,2|C<4>,4|C<3>,5|H<1>}	B[6](C[6,6a]C[6,6a]C[6a])(H[6]B[6])(H)2{1|H<1>,1|N<4>,2|C<3>}	134.6835	1.466	2	134.6835	2.149	2	134.6835	2.149	2	131.2100	37.270	3	131.2100	37.270	3	133.0482	38.363	4
948	874	874	0:SP-NON_SP3_SP3	H[6]	B[6]	B[6]	4:4:	4:3:2:1:	3:2:1:1:	B[6]-4:B[6]-4:	N[6]-4:C[6a]-3:H[6]-2:H-1:	C[6,6a]-3:H[6]-2:H-1:H-1:	H[6](B[6]C[6a]N[6]H)(B[6]C[6,6a]HH)	B[6](N[6]C[6,6a]CC)(C[6a]C[6a]2)(H[6]B[6])(H)	B[6](C[6,6a]C[6,6a]C[6a])(H[6]B[6])(H)2	H[6](B[6]C[6a]N[6]H)(B[6]C[6,6a]HH)	B[6](N[6]C[6,6a]CC)(C[6a]C[6a]2)(H[6]B[6])(H){1|H<1>,1|N<3>,4|C<3>}	B[6](C[6,6a]C[6,6a]C[6a])(H[6]B[6])(H)2{1|H<1>,1|N<4>,2|C<3>}	124.2630	0.000	1	124.2630	0.000	1	124.2630	0.000	1	131.2100	37.270	3	131.2100	37.270	3	133.0482	38.363	4
948	943	943	0:SP-NON_SP-NON_SP-NON	H[6,6]	Ga[3x6]	Ga[3x6]	4:4:	4:2:2:4:	4:2:2:4:	Ga[3x6]-4:Ga[3x6]-4:	C[6,6]-4:H[6,6]-2:H[6,6]-2:C-4:	C[6,6]-4:H[6,6]-2:H[6,6]-2:C-4:	H[6,6](Ga[3x6]C[6,6]H[6,6]C)2	Ga[3x6](C[6,6]Ga[3x6]SiC)(H[6,6]Ga[3x6])2(CC3)	Ga[3x6](C[6,6]Ga[3x6]SiC)(H[6,6]Ga[3x6])2(CC3)	H[6,6](Ga[3x6]C[6,6]H[6,6]C)2	Ga[3x6](C[6,6]Ga[3x6]SiC)(H[6,6]Ga[3x6])2(CC3){1|C<4>,2|H<2>}	Ga[3x6](C[6,6]Ga[3x6]SiC)(H[6,6]Ga[3x6])2(CC3){1|C<4>,2|H<2>}	139.0553	5.718	4	139.0553	32.697	4	139.0553	32.697	4	139.0553	32.697	4	139.0553	32.697	4	139.0553	32.697	4
949	478	478	4:SP3_SP3_SP3	Se[4]	C[4]	C[4]	4:4:	3:2:1:1:	3:2:1:1:	C[4]-4:C[4]-4:	S[4]-3:Se[4]-2:H-1:H-1:	S[4]-3:Se[4]-2:H-1:H-1:	Se[4](C[4]S[4]HH)2	C[4](S[4]C[4]O)(Se[4]C[4])(H)2	C[4](S[4]C[4]O)(Se[4]C[4])(H)2	Se[4](C[4]S[4]HH)2{1|O<1>}	C[4](S[4]C[4]O)(Se[4]C[4])(H)2{2|H<1>}	C[4](S[4]C[4]O)(Se[4]C[4])(H)2{2|H<1>}	76.2936	0.016	2	76.2936	0.000	2	76.2936	0.000	2	76.2936	0.000	2	78.8825	27.544	5	78.8825	27.544	5
949	478	478	4:SP3_SP3_SP3	Se[4]	C[4]	C[4]	4:4:	4:2:1:1:	4:2:1:1:	C[4]-4:C[4]-4:	C[4,6]-4:Se[4]-2:H-1:H-1:	C[4,6]-4:Se[4]-2:H-1:H-1:	Se[4](C[4]C[4,6]HH)2	C[4](C[4,6]C[4]C[6]2)(Se[4]C[4])(H)2	C[4](C[4,6]C[4]C[6]2)(Se[4]C[4])(H)2	Se[4](C[4]C[4,6]HH)2{2|C<4>}	C[4](C[4,6]C[4]C[6]2)(Se[4]C[4])(H)2{2|O<2>,6|H<1>}	C[4](C[4,6]C[4]C[6]2)(Se[4]C[4])(H)2{2|O<2>,6|H<1>}	73.7256	0.000	1	73.7256	0.000	1	73.7256	0.000	1	80.6084	43.917	3	78.8825	27.544	5	78.8825	27.544	5
949	478	478	4:SP3_SP3_SP3	Se[4]	C[4]	C[4]	4:4:	4:2:1:1:	4:2:1:1:	C[4]-4:C[4]-4:	S[4]-4:Se[4]-2:H-1:H-1:	S[4]-4:Se[4]-2:H-1:H-1:	Se[4](C[4]S[4]HH)2	C[4](S[4]C[4]OO)(Se[4]C[4])(H)2	C[4](S[4]C[4]OO)(Se[4]C[4])(H)2	Se[4](C[4]S[4]HH)2{2|O<1>}	C[4](S[4]C[4]OO)(Se[4]C[4])(H)2{2|H<1>}	C[4](S[4]C[4]OO)(Se[4]C[4])(H)2{2|H<1>}	81.1536	0.000	1	81.1536	0.000	1	81.1536	0.000	1	80.6084	43.917	3	78.8825	27.544	5	78.8825	27.544	5
949	478	478	4:SP3_SP3_SP3	Se[4]	C[4]	C[4]	4:4:	4:2:1:1:	4:2:1:1:	C[4]-4:C[4]-4:	Si[4]-4:Se[4]-2:H-1:H-1:	Si[4]-4:Se[4]-2:H-1:H-1:	Se[4](C[4]Si[4]HH)2	C[4](Si[4]C[4]Si2)(Se[4]C[4])(H)2	C[4](Si[4]C[4]Si2)(Se[4]C[4])(H)2	Se[4](C[4]Si[4]HH)2{2|Si<4>}	C[4](Si[4]C[4]Si2)(Se[4]C[4])(H)2{2|H<1>}	C[4](Si[4]C[4]Si2)(Se[4]C[4])(H)2{2|H<1>}	86.9459	0.000	1	86.9459	0.000	1	86.9459	0.000	1	80.6084	43.917	3	78.8825	27.544	5	78.8825	27.544	5
949	478	478	6:SP3_SP3_SP3	Se[4,6]	C[4,5,6,6]	C[4,5,6,6]	4:4:	3:3:2:4:	3:3:2:4:	C[4,5,6,6]-4:C[4,5,6,6]-4:	P[4,5,5,6]-3:P[5,5,6,6]-3:Se[4,6]-2:C-4:	P[4,5,5,6]-3:P[5,5,6,6]-3:Se[4,6]-2:C-4:	Se[4,6](C[4,5,6,6]P[4,5,5,6]P[5,5,6,6]C)2	C[4,5,6,6](P[4,5,5,6]C[4,5,6,6]Se[5,5])(P[5,5,6,6]C[3x5,6,6]Se[5])(Se[4,6]C[4,5,6,6])(CC3)	C[4,5,6,6](P[4,5,5,6]C[4,5,6,6]Se[5,5])(P[5,5,6,6]C[3x5,6,6]Se[5])(Se[4,6]C[4,5,6,6])(CC3)	Se[4,6](C[4,5,6,6]P[4,5,5,6]P[5,5,6,6]C)2{3|Se<2>,1|C<4>}	C[4,5,6,6](P[4,5,5,6]C[4,5,6,6]Se[5,5])(P[5,5,6,6]C[3x5,6,6]Se[5])(Se[4,6]C[4,5,6,6])(CC3){1|Se<2>,1|P<3>,2|C<4>}	C[4,5,6,6](P[4,5,5,6]C[4,5,6,6]Se[5,5])(P[5,5,6,6]C[3x5,6,6]Se[5])(Se[4,6]C[4,5,6,6])(CC3){1|Se<2>,1|P<3>,2|C<4>}	79.4951	0.000	1	79.4951	0.000	1	79.4951	0.000	1	79.4951	0.000	1	79.4951	0.000	1	79.4951	0.000	1
949	598	996	4:SP3_SP2_SP3	Se[4]	Si[4]	Si[4]	4:3:	3:2:4:	3:2:4:4:	Si[4]-4:Si[4]-3:	Si[4]-3:Se[4]-2:Si-4:	Si[4]-3:Se[4]-2:Si-4:Si-4:	Se[4](Si[4]Si[4]Si2)(Si[4]Si[4]Si)	Si[4](Si[4]Si[4]Si)(Se[4]Si[4])(SiC3)	Si[4](Si[4]Si[4]Si)(Se[4]Si[4])(SiC3)2	Se[4](Si[4]Si[4]Si2)(Si[4]Si[4]Si){1|Si<4>}	Si[4](Si[4]Si[4]Si)(Se[4]Si[4])(SiC3){2|Si<4>}	Si[4](Si[4]Si[4]Si)(Se[4]Si[4])(SiC3)2{1|Si<4>}	84.3347	0.000	1	84.3347	0.000	1	84.3347	0.000	1	84.3347	0.000	1	84.3347	0.000	1	84.3347	0.000	1
949	694	742	4:SP3_SP2_SP3	Se[4]	B[4]	B[4]	4:3:	2:2:3:	3:2:2:4:	B[4]-4:B[4]-3:	Se[4]-2:Se[4]-2:N-3:	C[5]-3:Se[4]-2:Se[4]-2:C-4:	Se[4](B[4]Se[4]C[5]C)(B[4]Se[4]N)	B[4](Se[4]B[4])2(NSi2)	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3)	Se[4](B[4]Se[4]C[5]C)(B[4]Se[4]N){2|N<3>}	B[4](Se[4]B[4])2(NSi2){1|C<3>,1|C<4>}	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3){1|N<3>,2|C<3>,2|C<4>}	81.7592	0.051	2	81.7592	0.003	2	81.7592	0.003	2	81.7592	0.003	2	81.2501	0.372	4	81.2501	0.372	4
949	694	742	4:SP3_SP2_SP3	Se[4]	B[4]	B[4]	4:3:	3:2:2:	3:2:2:4:	B[4]-4:B[4]-3:	C[6a]-3:Se[4]-2:Se[4]-2:	C[5]-3:Se[4]-2:Se[4]-2:C-4:	Se[4](B[4]Se[4]C[5]C)(B[4]C[6a]Se[4])	B[4](C[6a]C[6a]2)(Se[4]B[4])2	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3)	Se[4](B[4]Se[4]C[5]C)(B[4]C[6a]Se[4]){2|C<3>,2|N<3>}	B[4](C[6a]C[6a]2)(Se[4]B[4])2{1|C<4>,5|C<3>}	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3){2|C<4>,3|C<3>}	80.7409	0.275	2	80.7409	0.076	2	80.7409	0.076	2	80.7409	0.076	2	81.2501	0.372	4	81.2501	0.372	4
949	742	742	4:SP3_SP3_SP3	Se[4,4]	B[3x4]	B[3x4]	4:4:	4:4:2:4:	4:4:2:4:	B[3x4]-4:B[3x4]-4:	P[4,4]-4:P[4,4]-4:Se[4,4]-2:C-4:	P[4,4]-4:P[4,4]-4:Se[4,4]-2:C-4:	Se[4,4](B[3x4]P[4,4]2C)2	B[3x4](P[4,4]B[3x4]CC)2(Se[4,4]B[3x4])(CC3)	B[3x4](P[4,4]B[3x4]CC)2(Se[4,4]B[3x4])(CC3)	Se[4,4](B[3x4]P[4,4]2C)2{4|C<4>}	B[3x4](P[4,4]B[3x4]CC)2(Se[4,4]B[3x4])(CC3){1|C<4>}	B[3x4](P[4,4]B[3x4]CC)2(Se[4,4]B[3x4])(CC3){1|C<4>}	71.6038	0.000	1	71.6038	0.000	1	71.6038	0.000	1	71.6038	0.000	1	71.6038	0.000	1	80.8466	33.979	5
949	742	742	4:SP3_SP3_SP3	Se[4]	B[4]	B[4]	4:4:	3:2:2:2:	3:2:2:2:	B[4]-4:B[4]-4:	C[5]-3:Se[4]-2:Se[4]-2:C-2:	C[5]-3:Se[4]-2:Se[4]-2:C-2:	Se[4](B[4]Se[4]C[5]C)2	B[4](C[5]C[5]N[5])(Se[4]B[4])2(CN)	B[4](C[5]C[5]N[5])(Se[4]B[4])2(CN)	Se[4](B[4]Se[4]C[5]C)2{2|C<4>,2|N<3>}	B[4](C[5]C[5]N[5])(Se[4]B[4])2(CN){1|C<2>,2|C<3>,4|C<4>}	B[4](C[5]C[5]N[5])(Se[4]B[4])2(CN){1|C<2>,2|C<3>,4|C<4>}	85.1298	0.000	1	85.1298	0.000	1	85.1298	0.000	1	85.1298	0.000	1	83.1574	9.710	4	80.8466	33.979	5
949	742	742	4:SP3_SP3_SP3	Se[4]	B[4]	B[4]	4:4:	3:2:2:4:	3:2:2:2:	B[4]-4:B[4]-4:	C[5]-3:Se[4]-2:Se[4]-2:C-4:	C[5]-3:Se[4]-2:Se[4]-2:C-2:	Se[4](B[4]Se[4]C[5]C)2	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3)	B[4](C[5]C[5]N[5])(Se[4]B[4])2(CN)	Se[4](B[4]Se[4]C[5]C)2{1|C<4>,3|N<3>}	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3){1|C<2>,2|C<4>,3|C<3>}	B[4](C[5]C[5]N[5])(Se[4]B[4])2(CN){2|C<3>,5|C<4>}	80.5037	0.183	2	80.5037	0.033	2	80.5037	0.033	2	80.5037	0.033	2	83.1574	9.710	4	80.8466	33.979	5
949	742	742	4:SP3_SP3_SP3	Se[4]	B[4]	B[4]	4:4:	3:2:2:4:	3:2:2:4:	B[4]-4:B[4]-4:	C[5]-3:Se[4]-2:Se[4]-2:C-4:	C[5]-3:Se[4]-2:Se[4]-2:C-4:	Se[4](B[4]Se[4]C[5]C)2	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3)	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3)	Se[4](B[4]Se[4]C[5]C)2{4|N<3>}	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3){3|C<3>,3|C<4>}	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3){3|C<3>,3|C<4>}	86.4922	0.000	1	86.4922	0.000	1	86.4922	0.000	1	86.4922	0.000	1	83.1574	9.710	4	80.8466	33.979	5
949	769	949	4:SP3_SP2_SP3	Se[4]	C[4,6a]	Se[4]	3:2:	3:3:2:	3:2:	C[4,6a]-3:Se[4]-2:	C[4,6a]-3:C[6a]-3:Se[4]-2:	C[4,6a]-3:Se[4]-2:	Se[4](C[4,6a]C[4,6a]C[6a])(Se[4]C[4,6a])	C[4,6a](C[4,6a]C[6a]Se[4])(C[6a]C[6a]C)(Se[4]Se[4])	Se[4](C[4,6a]C[4,6a]C[6a])(Se[4]C[4,6a])	Se[4](C[4,6a]C[4,6a]C[6a])(Se[4]C[4,6a]){1|C<4>,2|C<3>}	C[4,6a](C[4,6a]C[6a]Se[4])(C[6a]C[6a]C)(Se[4]Se[4]){1|C<2>,1|C<3>,1|C<4>}	Se[4](C[4,6a]C[4,6a]C[6a])(Se[4]C[4,6a]){1|C<4>,2|C<3>}	74.8685	0.483	2	74.8685	0.234	2	74.8685	0.234	2	74.8685	0.234	2	74.8685	0.234	2	74.8685	0.234	2
949	846	917	4:SP3_SP2_SP3	Se[4]	C[4]	P[4]	4:3:	3:2:2:	3:3:2:1:	P[4]-4:C[4]-3:	C[4]-3:Se[4]-2:C-2:	C[6a]-3:C[4]-3:Se[4]-2:Se-1:	Se[4](P[4]C[6a]C[4]Se)(C[4]C[4]C)	C[4](C[4]P[4]C)(Se[4]P[4])(CC)	P[4](C[6a]C[6a]2)(C[4]C[4]C)(Se[4]C[4])(Se)	Se[4](P[4]C[6a]C[4]Se)(C[4]C[4]C){1|C<4>,2|C<3>}	C[4](C[4]P[4]C)(Se[4]P[4])(CC){1|Se<1>,1|C<3>}	P[4](C[6a]C[6a]2)(C[4]C[4]C)(Se[4]C[4])(Se){1|C<2>,2|C<3>,2|H<1>}	70.6163	0.000	1	70.6163	0.000	1	70.6163	0.000	1	70.6163	0.000	1	70.6163	0.000	1	70.6163	0.000	1
949	866	866	4:SP3_SP2_SP2	Se[4]	S[4]	S[4]	2:2:	3:2:	3:2:	S[4]-2:S[4]-2:	C[4]-3:Se[4]-2:	C[4]-3:Se[4]-2:	Se[4](S[4]C[4])2	S[4](C[4]S[4]N)(Se[4]S[4])	S[4](C[4]S[4]N)(Se[4]S[4])	Se[4](S[4]C[4])2{1|N<3>}	S[4](C[4]S[4]N)(Se[4]S[4])	S[4](C[4]S[4]N)(Se[4]S[4])	76.8363	0.000	1	76.8363	0.000	1	76.8363	0.000	1	76.8363	0.000	1	76.8363	0.000	1	76.8363	0.000	1
949	882	917	5:SP3_SP3_SP3	Se[4,5]	P[4,3x5]	P[4,3x5]	4:3:	4:4:2:	4:4:2:1:	P[4,3x5]-4:P[4,3x5]-3:	C[3,3x5]-4:C[4,3x5]-4:Se[4,5]-2:	C[3,3x5]-4:C[4,3x5]-4:Se[4,5]-2:Se-1:	Se[4,5](P[4,3x5]C[3,3x5]C[4,3x5]Se)(P[4,3x5]C[3,3x5]C[4,3x5])	P[4,3x5](C[3,3x5]C[3,3x5]P[3,5,5]C)(C[4,3x5]P[4,3x5]Se[5,5]C)(Se[4,5]P[4,3x5])	P[4,3x5](C[3,3x5]C[3,3x5]P[3,5,5]C)(C[4,3x5]P[4,3x5]Se[5,5]C)(Se[4,5]P[4,3x5])(Se)	Se[4,5](P[4,3x5]C[3,3x5]C[4,3x5]Se)(P[4,3x5]C[3,3x5]C[4,3x5]){1|Se<2>,1|P<3>,3|C<4>}	P[4,3x5](C[3,3x5]C[3,3x5]P[3,5,5]C)(C[4,3x5]P[4,3x5]Se[5,5]C)(Se[4,5]P[4,3x5]){1|Se<1>,1|C<4>}	P[4,3x5](C[3,3x5]C[3,3x5]P[3,5,5]C)(C[4,3x5]P[4,3x5]Se[5,5]C)(Se[4,5]P[4,3x5])(Se){1|C<4>}	70.8085	0.000	1	70.8085	0.000	1	70.8085	0.000	1	70.8085	0.000	1	70.8085	0.000	1	70.8085	0.000	1
949	907	907	4:SP3_SP3_SP3	Se[4]	Ge[4]	Ge[4]	4:4:	2:2:1:1:	2:2:1:1:	Ge[4]-4:Ge[4]-4:	Se[4]-2:Se[4]-2:Se-1:Se-1:	Se[4]-2:Se[4]-2:Se-1:Se-1:	Se[4](Ge[4]Se[4]Se2)2	Ge[4](Se[4]Ge[4])2(Se)2	Ge[4](Se[4]Ge[4])2(Se)2	Se[4](Ge[4]Se[4]Se2)2	Ge[4](Se[4]Ge[4])2(Se)2{2|Se<1>}	Ge[4](Se[4]Ge[4])2(Se)2{2|Se<1>}	86.9925	1.620	4	86.9925	2.624	4	86.9925	2.624	4	86.9925	2.624	4	86.2543	4.693	5	86.2543	4.693	5
949	907	907	4:SP3_SP3_SP3	Se[4]	Ge[4]	Ge[4]	4:4:	2:2:4:1:	2:2:4:1:	Ge[4]-4:Ge[4]-4:	Se[4]-2:Se[4]-2:C-4:Cl-1:	Se[4]-2:Se[4]-2:C-4:Cl-1:	Se[4](Ge[4]Se[4]ClC)2	Ge[4](Se[4]Ge[4])2(CC3)(Cl)	Ge[4](Se[4]Ge[4])2(CC3)(Cl)	Se[4](Ge[4]Se[4]ClC)2	Ge[4](Se[4]Ge[4])2(CC3)(Cl){1|Cl<1>,1|C<4>}	Ge[4](Se[4]Ge[4])2(CC3)(Cl){1|Cl<1>,1|C<4>}	83.3015	0.000	1	83.3015	0.000	1	83.3015	0.000	1	83.3015	0.000	1	86.2543	4.693	5	86.2543	4.693	5
949	917	917	4:SP3_SP3_SP3	Se[4]	P[4]	P[4]	4:4:	4:2:2:1:	4:2:2:1:	P[4]-4:P[4]-4:	C[5]-4:Se[4]-2:Se[4]-2:Se-1:	C[5]-4:Se[4]-2:Se[4]-2:Se-1:	Se[4](P[4]Se[4]C[5]Se)2	P[4](C[5]C[5]2Fe)(Se[4]P[4])2(Se)	P[4](C[5]C[5]2Fe)(Se[4]P[4])2(Se)	Se[4](P[4]Se[4]C[5]Se)2{2|Fe<10>,4|C<4>}	P[4](C[5]C[5]2Fe)(Se[4]P[4])2(Se){1|Se<1>,2|H<1>,3|C<4>}	P[4](C[5]C[5]2Fe)(Se[4]P[4])2(Se){1|Se<1>,2|H<1>,3|C<4>}	85.8171	0.000	1	85.8171	0.000	1	85.8171	0.000	1	85.8171	0.000	1	85.8171	0.000	1	85.8171	0.000	1
949	917	917	6:SP3_SP3_SP3	Se[4,6]	P[4,6,6]	P[4,6,6]	4:4:	3:2:2:1:	3:2:2:1:	P[4,6,6]-4:P[4,6,6]-4:	C[6,6,6a]-3:Se[4,6]-2:Se[4,6]-2:Se-1:	C[6,6,6a]-3:Se[4,6]-2:Se[4,6]-2:Se-1:	Se[4,6](P[4,6,6]C[6,6,6a]Se[4,6]Se)2	P[4,6,6](C[6,6,6a]C[6,6,6a,6a]C[6a])(Se[4,6]P[4,6,6])2(Se)	P[4,6,6](C[6,6,6a]C[6,6,6a,6a]C[6a])(Se[4,6]P[4,6,6])2(Se)	Se[4,6](P[4,6,6]C[6,6,6a]Se[4,6]Se)2{3|C<3>}	P[4,6,6](C[6,6,6a]C[6,6,6a,6a]C[6a])(Se[4,6]P[4,6,6])2(Se){1|Se<1>,1|H<1>,3|C<3>}	P[4,6,6](C[6,6,6a]C[6,6,6a,6a]C[6a])(Se[4,6]P[4,6,6])2(Se){1|Se<1>,1|H<1>,3|C<3>}	77.2349	0.096	2	77.2349	0.009	2	77.2349	0.009	2	77.2349	0.009	2	77.2349	0.009	2	77.2349	0.009	2
950	490	643	0:SPD5_SP2_SP3	P	C	C[6a]	3:3:4:1:1:	3:5:1:1:	3:3:5:	C[6a]-3:C[6a]-3:C-4:F-1:F-1:	C[6a]-3:P-5:H-1:H-1:	C[6a]-3:C[6a]-3:P-5:	P(C[6a]C[6a]2)2(CC[6a]HH)(F)2	C(C[6a]C[6a]N[6a])(PC[6a]2FF)(H)2	C[6a](C[6a]C[6a]H)2(PC[6a]CFF)	P(C[6a]C[6a]2)2(CC[6a]HH)(F)2	C(C[6a]C[6a]N[6a])(PC[6a]2FF)(H)2	C[6a](C[6a]C[6a]H)2(PC[6a]CFF){1|C<3>,2|H<1>}	120.2480	7.508	2	120.2480	56.371	2	120.2480	56.371	2	120.2480	56.371	2	120.2480	56.371	2	120.2480	56.371	2
950	490	830	0:SPD5_SP-NON_SP3	P	C	F	3:3:4:1:1:	3:5:1:1:	5:	C[6a]-3:C[6a]-3:C-4:F-1:F-1:	C[6a]-3:P-5:H-1:H-1:	P-5:	P(C[6a]C[6a]2)2(CC[6a]HH)(F)2	C(C[6a]C[6a]N[6a])(PC[6a]2FF)(H)2	F(PC[6a]2CF)	P(C[6a]C[6a]2)2(CC[6a]HH)(F)2	C(C[6a]C[6a]N[6a])(PC[6a]2FF)(H)2	F(PC[6a]2CF)	89.2149	1.047	2	89.2149	1.097	2	89.2149	1.097	2	89.2149	1.097	2	89.2149	1.097	2	89.2149	1.097	2
950	643	643	0:SPD5_SP2_SP2	P	C[6a]	C[6a]	3:3:3:1:1:	3:3:5:	3:3:5:	C[6a]-3:C[6a]-3:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:P-5:	C[6a]-3:C[6a]-3:P-5:	P(C[6a]C[6a]2)2(CPP)(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]CFF)	C[6a](C[6a]C[6a]H)2(PC[6a]CFF)	P(C[6a]C[6a]2)2(CPP)(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]CFF){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(PC[6a]CFF){1|C<3>,2|H<1>}	114.4950	0.000	1	114.4950	0.000	1	114.4950	0.000	1	119.8118	81.178	31	119.6850	74.057	34	119.6850	74.057	34
950	643	643	0:SPD5_SP2_SP2	P	C[6a]	C[6a]	3:3:3:1:1:	3:3:5:	3:3:5:	C[6a]-3:C[6a]-3:C[6a]-3:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:P-5:	C[6a]-3:C[6a]-3:P-5:	P(C[6a]C[6a]2)3(Cl)2	C[6a](C[6a]C[6a]F)2(PC[6a]2Cl2)	C[6a](C[6a]C[6a]F)2(PC[6a]2Cl2)	P(C[6a]C[6a]2)3(Cl)2	C[6a](C[6a]C[6a]F)2(PC[6a]2Cl2){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]F)2(PC[6a]2Cl2){1|C<3>,2|F<1>}	120.0000	1.414	3	120.0000	1.998	3	120.0000	1.998	3	119.8118	81.178	31	119.6850	74.057	34	119.6850	74.057	34
950	643	643	0:SPD5_SP2_SP2	P	C[6a]	C[6a]	3:3:3:1:1:	3:3:5:	3:3:5:	C[6a]-3:C[6a]-3:C[6a]-3:F-1:F-1:	C[6a,6a]-3:C[6a]-3:P-5:	C[6a]-3:C[6a]-3:P-5:	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2(F)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(PC[6a]2FF)	C[6a](C[6a]C[6a]H)2(PC[6a]2FF)	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2(F)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(PC[6a]2FF){1|H<1>,1|P<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(PC[6a]2FF){1|C<3>,2|H<1>}	123.3905	16.625	4	123.8430	153.730	12	123.8430	153.730	12	119.8118	81.178	31	119.6850	74.057	34	119.6850	74.057	34
950	643	643	0:SPD5_SP2_SP2	P	C[6a]	C[6a]	3:3:3:1:1:	3:3:5:	3:3:5:	C[6a]-3:C[6a]-3:C[6a]-3:F-1:F-1:	C[6a,6a]-3:C[6a]-3:P-5:	C[6a]-3:C[6a]-3:P-5:	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2(F)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(PC[6a]2FF)	C[6a](C[6a]C[6a]H)2(PC[6a]2FF)	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2(F)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(PC[6a]2FF){1|H<1>,1|P<5>,3|C<3>}	C[6a](C[6a]C[6a]H)2(PC[6a]2FF){1|C<3>,2|H<1>}	124.0693	11.088	8	123.8430	153.730	12	123.8430	153.730	12	119.8118	81.178	31	119.6850	74.057	34	119.6850	74.057	34
950	643	643	0:SPD5_SP2_SP2	P	C[6a]	C[6a]	3:3:3:1:1:	3:3:5:	3:3:5:	C[6a]-3:C[6a]-3:C[6a]-3:F-1:F-1:	C[6a]-3:C[6a]-3:P-5:	C[6a]-3:C[6a]-3:P-5:	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]2FF)	C[6a](C[6a]C[6a]H)2(PC[6a]2FF)	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]2FF){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(PC[6a]2FF){1|C<3>,2|H<1>}	112.2600	1.387	6	112.2600	1.923	6	116.9037	27.863	15	119.8118	81.178	31	119.6850	74.057	34	119.6850	74.057	34
950	643	643	0:SPD5_SP2_SP2	P	C[6a]	C[6a]	3:3:3:1:1:	3:3:5:	3:3:5:	C[6a]-3:C[6a]-3:C[6a]-3:F-1:F-1:	C[6a]-3:C[6a]-3:P-5:	C[6a]-3:C[6a]-3:P-5:	P(C[6a]C[6a]2)3(F)2	C[6a](C[6a]C[6a]Cl)2(PC[6a]2FF)	C[6a](C[6a]C[6a]H)2(PC[6a]2FF)	P(C[6a]C[6a]2)3(F)2	C[6a](C[6a]C[6a]Cl)2(PC[6a]2FF){2|Cl<1>,1|C<3>}	C[6a](C[6a]C[6a]H)2(PC[6a]2FF){1|C<3>,2|H<1>}	122.7095	0.466	2	122.7095	0.217	2	116.9037	27.863	15	119.8118	81.178	31	119.6850	74.057	34	119.6850	74.057	34
950	643	643	0:SPD5_SP2_SP2	P	C[6a]	C[6a]	3:3:3:1:1:	3:3:5:	3:3:5:	C[6a]-3:C[6a]-3:C[6a]-3:F-1:F-1:	C[6a]-3:C[6a]-3:P-5:	C[6a]-3:C[6a]-3:P-5:	P(C[6a]C[6a]2)3(F)2	C[6a](C[6a]C[6a]F)2(PC[6a]2FF)	C[6a](C[6a]C[6a]H)2(PC[6a]2FF)	P(C[6a]C[6a]2)3(F)2	C[6a](C[6a]C[6a]F)2(PC[6a]2FF){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]H)2(PC[6a]2FF){1|C<3>,2|H<1>}	119.7720	1.585	2	119.7720	2.513	2	116.9037	27.863	15	119.8118	81.178	31	119.6850	74.057	34	119.6850	74.057	34
950	643	643	0:SPD5_SP2_SP2	P	C[6a]	C[6a]	3:3:3:1:1:	3:3:5:	3:3:5:	C[6a]-3:C[6a]-3:C[6a]-3:F-1:F-1:	C[6a]-3:C[6a]-3:P-5:	C[6a]-3:C[6a]-3:P-5:	P(C[6a]C[6a]2)3(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]2FF)	C[6a](C[6a]C[6a]H)2(PC[6a]2FF)	P(C[6a]C[6a]2)3(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]2FF){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(PC[6a]2FF){1|C<3>,2|H<1>}	117.3350	2.953	3	117.3350	8.718	3	116.9037	27.863	15	119.8118	81.178	31	119.6850	74.057	34	119.6850	74.057	34
950	643	643	0:SPD5_SP2_SP2	P	C[6a]	C[6a]	3:3:3:1:1:	3:3:5:	3:3:5:	C[6a]-3:C[6a]-3:C[6a]-3:F-1:F-1:	C[6a]-3:C[6a]-3:P-5:	C[6a]-3:C[6a]-3:P-5:	P(C[6a]C[6a]2)3(F)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(PC[6a]2FF)	C[6a](C[6a]C[6a]H)2(PC[6a]2FF)	P(C[6a]C[6a]2)3(F)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(PC[6a]2FF){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(PC[6a]2FF){1|C<3>,2|H<1>}	121.5135	10.197	2	121.5135	103.983	2	116.9037	27.863	15	119.8118	81.178	31	119.6850	74.057	34	119.6850	74.057	34
950	643	643	0:SPD5_SP2_SP2	P	C[6a]	C[6a]	3:3:3:1:1:	5:3:3:	5:3:3:	C[6]-3:C[6a]-3:C[6a]-3:F-1:F-1:	P-5:C[6a]-3:C[6a]-3:	P-5:C[6a]-3:C[6a]-3:	P(C[6]C[6]N[6])(C[6a]C[6a]2)2(F)2	C[6a](PC[6a]C[6]FF)(C[6a]C[6a]H)2	C[6a](PC[6a]C[6]FF)(C[6a]C[6a]H)2	P(C[6]C[6]N[6])(C[6a]C[6a]2)2(F)2	C[6a](PC[6a]C[6]FF)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	C[6a](PC[6a]C[6]FF)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	117.1050	0.000	1	117.1050	0.000	1	117.1050	0.000	1	117.1050	0.000	1	119.6850	74.057	34	119.6850	74.057	34
950	643	643	0:SPD5_SP2_SP2	P	C[6a]	C[6a]	3:3:4:1:1:	3:3:5:	3:3:5:	C[6a]-3:C[6a]-3:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:P-5:	C[6a]-3:C[6a]-3:P-5:	P(C[6a]C[6a]2)2(CC[6a]HH)(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]CFF)	C[6a](C[6a]C[6a]H)2(PC[6a]CFF)	P(C[6a]C[6a]2)2(CC[6a]HH)(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]CFF){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(PC[6a]CFF){1|C<3>,2|H<1>}	119.4850	0.000	1	119.4850	0.000	1	119.4850	0.000	1	119.4850	0.000	1	119.6850	74.057	34	119.6850	74.057	34
950	643	643	0:SPD5_SP2_SP2	P	C[6a]	C[6a]	4:3:3:1:1:	5:3:3:	5:3:3:	C[5]-4:C[6a]-3:C[6a]-3:F-1:F-1:	P-5:C[6a]-3:C[6a]-3:	P-5:C[6a]-3:C[6a]-3:	P(C[5]C[5]2Fe)(C[6a]C[6a]2)2(F)2	C[6a](PC[6a]C[5]FF)(C[6a]C[6a]H)2	C[6a](PC[6a]C[5]FF)(C[6a]C[6a]H)2	P(C[5]C[5]2Fe)(C[6a]C[6a]2)2(F)2	C[6a](PC[6a]C[5]FF)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	C[6a](PC[6a]C[5]FF)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	118.5330	0.000	1	118.5330	0.000	1	118.5330	0.000	1	118.5330	0.000	1	119.6850	74.057	34	119.6850	74.057	34
950	643	762	0:SPD5_SP2_SP2	P	C[6a]	C[6]	3:3:3:1:1:	5:3:3:	5:3:3:	C[6]-3:C[6a]-3:C[6a]-3:F-1:F-1:	P-5:C[6a]-3:C[6a]-3:	P-5:C[6]-3:N[6]-3:	P(C[6]C[6]N[6])(C[6a]C[6a]2)2(F)2	C[6a](PC[6a]C[6]FF)(C[6a]C[6a]H)2	C[6](PC[6a]2FF)(C[6]C[6]H)(N[6]C[6]C)	P(C[6]C[6]N[6])(C[6a]C[6a]2)2(F)2	C[6a](PC[6a]C[6]FF)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	C[6](PC[6a]2FF)(C[6]C[6]H)(N[6]C[6]C){1|C<3>,2|H<1>}	121.4325	8.470	2	121.4325	71.748	2	121.4325	71.748	2	121.4325	71.748	2	121.4325	71.748	2	121.4325	71.748	2
950	643	790	0:SPD5_SP-NON_SP2	P	C[6a]	Cl	3:3:3:1:1:	3:3:5:	5:	C[6a]-3:C[6a]-3:C[6a]-3:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:P-5:	P-5:	P(C[6a]C[6a]2)3(Cl)2	C[6a](C[6a]C[6a]F)2(PC[6a]2Cl2)	Cl(PC[6a]3Cl)	P(C[6a]C[6a]2)3(Cl)2	C[6a](C[6a]C[6a]F)2(PC[6a]2Cl2){1|C<3>,2|F<1>}	Cl(PC[6a]3Cl)	90.0025	0.326	6	90.0025	0.106	6	90.0025	0.106	6	90.0025	0.106	6	90.0025	0.106	6	90.0025	0.106	6
950	643	830	0:SPD5_SP-NON_SP2	P	C[6a]	F	3:3:3:1:1:	3:3:5:	5:	C[6a]-3:C[6a]-3:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:P-5:	P-5:	P(C[6a]C[6a]2)2(CPP)(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]CFF)	F(PC[6a]2CF)	P(C[6a]C[6a]2)2(CPP)(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]CFF){1|C<3>,2|H<1>}	F(PC[6a]2CF)	90.5837	0.303	4	90.5837	0.092	4	90.5837	0.092	4	90.1313	3.092	58	90.2501	2.909	70	90.2501	2.909	70
950	643	830	0:SPD5_SP-NON_SP2	P	C[6a]	F	3:3:3:1:1:	3:3:5:	5:	C[6a]-3:C[6a]-3:C[6a]-3:F-1:F-1:	C[6a,6a]-3:C[6a]-3:P-5:	P-5:	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2(F)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(PC[6a]2FF)	F(PC[6a]3F)	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2(F)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(PC[6a]2FF){1|H<1>,1|P<4>,3|C<3>}	F(PC[6a]3F)	89.0147	1.255	4	89.9764	1.203	12	89.9764	1.203	12	90.1313	3.092	58	90.2501	2.909	70	90.2501	2.909	70
950	643	830	0:SPD5_SP-NON_SP2	P	C[6a]	F	3:3:3:1:1:	3:3:5:	5:	C[6a]-3:C[6a]-3:C[6a]-3:F-1:F-1:	C[6a,6a]-3:C[6a]-3:P-5:	P-5:	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2(F)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(PC[6a]2FF)	F(PC[6a]3F)	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2(F)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(PC[6a]2FF){1|H<1>,1|P<5>,3|C<3>}	F(PC[6a]3F)	90.4572	0.651	8	89.9764	1.203	12	89.9764	1.203	12	90.1313	3.092	58	90.2501	2.909	70	90.2501	2.909	70
950	643	830	0:SPD5_SP-NON_SP2	P	C[6a]	F	3:3:3:1:1:	3:3:5:	5:	C[6a]-3:C[6a]-3:C[6a]-3:F-1:F-1:	C[6a]-3:C[6a]-3:P-5:	P-5:	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]2FF)	F(PC[6a]3F)	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]2FF){1|C<3>,2|H<1>}	F(PC[6a]3F)	90.2179	2.212	24	90.2179	4.893	24	90.1324	3.942	42	90.1313	3.092	58	90.2501	2.909	70	90.2501	2.909	70
950	643	830	0:SPD5_SP-NON_SP2	P	C[6a]	F	3:3:3:1:1:	3:3:5:	5:	C[6a]-3:C[6a]-3:C[6a]-3:F-1:F-1:	C[6a]-3:C[6a]-3:P-5:	P-5:	P(C[6a]C[6a]2)3(F)2	C[6a](C[6a]C[6a]Cl)2(PC[6a]2FF)	F(PC[6a]3F)	P(C[6a]C[6a]2)3(F)2	C[6a](C[6a]C[6a]Cl)2(PC[6a]2FF){2|Cl<1>,1|C<3>}	F(PC[6a]3F)	87.9740	0.025	2	87.9740	0.001	2	90.1324	3.942	42	90.1313	3.092	58	90.2501	2.909	70	90.2501	2.909	70
950	643	830	0:SPD5_SP-NON_SP2	P	C[6a]	F	3:3:3:1:1:	3:3:5:	5:	C[6a]-3:C[6a]-3:C[6a]-3:F-1:F-1:	C[6a]-3:C[6a]-3:P-5:	P-5:	P(C[6a]C[6a]2)3(F)2	C[6a](C[6a]C[6a]F)2(PC[6a]2FF)	F(PC[6a]3F)	P(C[6a]C[6a]2)3(F)2	C[6a](C[6a]C[6a]F)2(PC[6a]2FF){1|C<3>,2|F<1>}	F(PC[6a]3F)	86.7081	0.660	2	86.7081	0.435	2	90.1324	3.942	42	90.1313	3.092	58	90.2501	2.909	70	90.2501	2.909	70
950	643	830	0:SPD5_SP-NON_SP2	P	C[6a]	F	3:3:3:1:1:	3:3:5:	5:	C[6a]-3:C[6a]-3:C[6a]-3:F-1:F-1:	C[6a]-3:C[6a]-3:P-5:	P-5:	P(C[6a]C[6a]2)3(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]2FF)	F(PC[6a]3F)	P(C[6a]C[6a]2)3(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]2FF){1|C<3>,2|H<1>}	F(PC[6a]3F)	90.9352	0.840	12	90.9352	0.705	12	90.1324	3.942	42	90.1313	3.092	58	90.2501	2.909	70	90.2501	2.909	70
950	643	830	0:SPD5_SP-NON_SP2	P	C[6a]	F	3:3:3:1:1:	3:3:5:	5:	C[6a]-3:C[6a]-3:C[6a]-3:F-1:F-1:	C[6a]-3:C[6a]-3:P-5:	P-5:	P(C[6a]C[6a]2)3(F)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(PC[6a]2FF)	F(PC[6a]3F)	P(C[6a]C[6a]2)3(F)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(PC[6a]2FF){1|C<3>,2|H<1>}	F(PC[6a]3F)	89.8725	0.238	2	89.8725	0.057	2	90.1324	3.942	42	90.1313	3.092	58	90.2501	2.909	70	90.2501	2.909	70
950	643	830	0:SPD5_SP-NON_SP2	P	C[6a]	F	3:3:3:1:1:	5:3:3:	5:	C[6]-3:C[6a]-3:C[6a]-3:F-1:F-1:	P-5:C[6a]-3:C[6a]-3:	P-5:	P(C[6]C[6]N[6])(C[6a]C[6a]2)2(F)2	C[6a](PC[6a]C[6]FF)(C[6a]C[6a]H)2	F(PC[6a]2C[6]F)	P(C[6]C[6]N[6])(C[6a]C[6a]2)2(F)2	C[6a](PC[6a]C[6]FF)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	F(PC[6a]2C[6]F)	92.1000	0.992	4	92.1000	0.985	4	92.1000	0.985	4	92.1000	0.985	4	90.2501	2.909	70	90.2501	2.909	70
950	643	830	0:SPD5_SP-NON_SP2	P	C[6a]	F	3:3:4:1:1:	3:3:5:	5:	C[6a]-3:C[6a]-3:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:P-5:	P-5:	P(C[6a]C[6a]2)2(CC[6a]HH)(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]CFF)	F(PC[6a]2CF)	P(C[6a]C[6a]2)2(CC[6a]HH)(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]CFF){1|C<3>,2|H<1>}	F(PC[6a]2CF)	90.4615	1.419	4	90.4615	2.014	4	90.4615	2.014	4	90.4615	2.014	4	90.2501	2.909	70	90.2501	2.909	70
950	643	830	0:SPD5_SP-NON_SP2	P	C[6a]	F	4:3:3:1:1:	5:3:3:	5:	C[5]-4:C[6a]-3:C[6a]-3:F-1:F-1:	P-5:C[6a]-3:C[6a]-3:	P-5:	P(C[5]C[5]2Fe)(C[6a]C[6a]2)2(F)2	C[6a](PC[6a]C[5]FF)(C[6a]C[6a]H)2	F(PC[6a]2C[5]F)	P(C[5]C[5]2Fe)(C[6a]C[6a]2)2(F)2	C[6a](PC[6a]C[5]FF)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	F(PC[6a]2C[5]F)	89.9127	0.357	4	89.9127	0.127	4	89.9127	0.127	4	89.9127	0.127	4	90.2501	2.909	70	90.2501	2.909	70
950	643	930	0:SPD5_SP2_SP2	P	C[6a]	C	3:3:3:1:1:	3:3:5:	5:4:4:	C[6a]-3:C[6a]-3:C-3:F-1:F-1:	C[6a]-3:C[6a]-3:P-5:	P-5:P-4:P-4:	P(C[6a]C[6a]2)2(CPP)(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]CFF)	C(PC[6a]2FF)(PC[6a]3)2	P(C[6a]C[6a]2)2(CPP)(F)2	C[6a](C[6a]C[6a]H)2(PC[6a]CFF){1|C<3>,2|H<1>}	C(PC[6a]2FF)(PC[6a]3)2	122.7525	1.214	2	122.7525	1.474	2	122.7525	1.474	2	122.7525	1.474	2	122.7525	1.474	2	122.7525	1.474	2
950	762	830	0:SPD5_SP-NON_SP2	P	C[6]	F	3:3:3:1:1:	5:3:3:	5:	C[6]-3:C[6a]-3:C[6a]-3:F-1:F-1:	P-5:C[6]-3:N[6]-3:	P-5:	P(C[6]C[6]N[6])(C[6a]C[6a]2)2(F)2	C[6](PC[6a]2FF)(C[6]C[6]H)(N[6]C[6]C)	F(PC[6a]2C[6]F)	P(C[6]C[6]N[6])(C[6a]C[6a]2)2(F)2	C[6](PC[6a]2FF)(C[6]C[6]H)(N[6]C[6]C){1|C<3>,2|H<1>}	F(PC[6a]2C[6]F)	86.0770	0.938	2	86.0770	0.880	2	86.0770	0.880	2	86.0770	0.880	2	86.0770	0.880	2	86.0770	0.880	2
950	790	790	0:SPD5_SP-NON_SP-NON	P	Cl	Cl	3:3:3:1:1:	5:	5:	C[6a]-3:C[6a]-3:C[6a]-3:Cl-1:Cl-1:	P-5:	P-5:	P(C[6a]C[6a]2)3(Cl)2	Cl(PC[6a]3Cl)	Cl(PC[6a]3Cl)	P(C[6a]C[6a]2)3(Cl)2	Cl(PC[6a]3Cl)	Cl(PC[6a]3Cl)	179.2490	0.000	1	179.2490	0.000	1	179.2490	0.000	1	179.2490	0.000	1	179.2490	0.000	1	179.2490	0.000	1
950	830	830	0:SPD5_SP-NON_SP-NON	P	F	F	1:1:1:1:1:	5:	5:	F-1:F-1:F-1:F-1:F-1:	P-5:	P-5:	P(F)5	F(PF4)	F(PF4)	P(F)5	F(PF4)	F(PF4)	105.7803	35.760	10	105.7803	1278.788	10	105.7803	1278.788	10	105.7803	1278.788	10	145.6188	1802.444	23	145.6188	1802.444	23
950	830	830	0:SPD5_SP-NON_SP-NON	P	F	F	3:3:3:1:1:	5:	5:	C[6]-3:C[6a]-3:C[6a]-3:F-1:F-1:	P-5:	P-5:	P(C[6]C[6]N[6])(C[6a]C[6a]2)2(F)2	F(PC[6a]2C[6]F)	F(PC[6a]2C[6]F)	P(C[6]C[6]N[6])(C[6a]C[6a]2)2(F)2	F(PC[6a]2C[6]F)	F(PC[6a]2C[6]F)	171.7900	0.000	1	171.7900	0.000	1	171.7900	0.000	1	175.9315	5.335	11	145.6188	1802.444	23	145.6188	1802.444	23
950	830	830	0:SPD5_SP-NON_SP-NON	P	F	F	3:3:3:1:1:	5:	5:	C[6a]-3:C[6a]-3:C-3:F-1:F-1:	P-5:	P-5:	P(C[6a]C[6a]2)2(CPP)(F)2	F(PC[6a]2CF)	F(PC[6a]2CF)	P(C[6a]C[6a]2)2(CPP)(F)2	F(PC[6a]2CF)	F(PC[6a]2CF)	177.8350	0.000	1	177.8350	0.000	1	177.8350	0.000	1	175.9315	5.335	11	145.6188	1802.444	23	145.6188	1802.444	23
950	830	830	0:SPD5_SP-NON_SP-NON	P	F	F	3:3:3:1:1:	5:	5:	C[6a]-3:C[6a]-3:C[6a]-3:F-1:F-1:	P-5:	P-5:	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2(F)2	F(PC[6a]3F)	F(PC[6a]3F)	P(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2(F)2	F(PC[6a]3F)	F(PC[6a]3F)	176.1153	1.602	6	176.1153	2.566	6	176.1801	4.003	9	175.9315	5.335	11	145.6188	1802.444	23	145.6188	1802.444	23
950	830	830	0:SPD5_SP-NON_SP-NON	P	F	F	3:3:3:1:1:	5:	5:	C[6a]-3:C[6a]-3:C[6a]-3:F-1:F-1:	P-5:	P-5:	P(C[6a]C[6a]2)3(F)2	F(PC[6a]3F)	F(PC[6a]3F)	P(C[6a]C[6a]2)3(F)2	F(PC[6a]3F)	F(PC[6a]3F)	176.3097	3.091	3	176.3097	9.557	3	176.1801	4.003	9	175.9315	5.335	11	145.6188	1802.444	23	145.6188	1802.444	23
950	830	830	0:SPD5_SP-NON_SP-NON	P	F	F	3:3:4:1:1:	5:	5:	C[6a]-3:C[6a]-3:C-4:F-1:F-1:	P-5:	P-5:	P(C[6a]C[6a]2)2(CC[6a]HH)(F)2	F(PC[6a]2CF)	F(PC[6a]2CF)	P(C[6a]C[6a]2)2(CC[6a]HH)(F)2	F(PC[6a]2CF)	F(PC[6a]2CF)	176.7060	0.000	1	176.7060	0.000	1	176.7060	0.000	1	176.7060	0.000	1	145.6188	1802.444	23	145.6188	1802.444	23
950	830	830	0:SPD5_SP-NON_SP-NON	P	F	F	4:3:3:1:1:	5:	5:	C[5]-4:C[6a]-3:C[6a]-3:F-1:F-1:	P-5:	P-5:	P(C[5]C[5]2Fe)(C[6a]C[6a]2)2(F)2	F(PC[6a]2C[5]F)	F(PC[6a]2C[5]F)	P(C[5]C[5]2Fe)(C[6a]C[6a]2)2(F)2	F(PC[6a]2C[5]F)	F(PC[6a]2C[5]F)	179.4780	0.000	1	179.4780	0.000	1	179.4780	0.000	1	179.4780	0.000	1	145.6188	1802.444	23	145.6188	1802.444	23
950	830	930	0:SPD5_SP-NON_SP2	P	F	C	3:3:3:1:1:	5:	5:4:4:	C[6a]-3:C[6a]-3:C-3:F-1:F-1:	P-5:	P-5:P-4:P-4:	P(C[6a]C[6a]2)2(CPP)(F)2	F(PC[6a]2CF)	C(PC[6a]2FF)(PC[6a]3)2	P(C[6a]C[6a]2)2(CPP)(F)2	F(PC[6a]2CF)	C(PC[6a]2FF)(PC[6a]3)2	88.9224	0.405	2	88.9224	0.164	2	88.9224	0.164	2	88.9224	0.164	2	88.9224	0.164	2	88.9224	0.164	2
950	893	893	0:SPD5_SP3_SP3	P	O	O	2:2:2:2:2:	4:5:	4:5:	O-2:O-2:O-2:O-2:O-2:	C[6]-4:P-5:	C[6]-4:P-5:	P(OC[6])5	O(C[6]C[6]2H)(PO4)	O(C[6]C[6]2H)(PO4)	P(OC[6])5	O(C[6]C[6]2H)(PO4)	O(C[6]C[6]2H)(PO4)	108.4414	27.873	37	108.4414	776.890	37	108.4414	776.890	37	108.4414	776.890	37	108.4414	776.890	37	108.4414	776.890	37
952	70	643	0:SP3_SP-NON_SP2	S	P	C[6a]	3:2:1:1:	4:	3:3:4:	C[6a]-3:O-2:O-1:P-1:	S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(OC)(O)(P)	P(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SOOP)	S(C[6a]C[6a]2)(OC)(O)(P)	P(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SOOP){1|C<3>,2|H<1>}	110.9470	0.000	1	110.9470	0.000	1	110.9470	0.000	1	110.9470	0.000	1	110.9470	0.000	1	110.9470	0.000	1
952	70	863	0:SP3_SP-NON_SP2	S	P	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:P-1:	S-4:	S-4:	S(C[6a]C[6a]2)(OC)(O)(P)	P(SC[6a]OO)	O(SC[6a]OP)	S(C[6a]C[6a]2)(OC)(O)(P)	P(SC[6a]OO)	O(SC[6a]OP)	118.7880	0.000	1	118.7880	0.000	1	118.7880	0.000	1	118.7880	0.000	1	118.7880	0.000	1	118.7880	0.000	1
952	70	893	0:SP3_SP-NON_SP3	S	P	O	3:2:1:1:	4:	4:4:	C[6a]-3:O-2:O-1:P-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(OC)(O)(P)	P(SC[6a]OO)	O(SC[6a]OP)(CCHH)	S(C[6a]C[6a]2)(OC)(O)(P)	P(SC[6a]OO)	O(SC[6a]OP)(CCHH)	111.3220	0.000	1	111.3220	0.000	1	111.3220	0.000	1	111.3220	0.000	1	111.3220	0.000	1	111.3220	0.000	1
952	74	490	0:SP3_SP3_SP3	S	N[4]	C	3:4:1:1:	4:4:4:	4:1:1:1:	N[4]-3:C-4:O-1:O-1:	C[4]-4:C[4]-4:S-4:	S-4:H-1:H-1:H-1:	S(N[4]C[4]2)(CH3)(O)2	N[4](C[4]C[4]HH)2(SCOO)	C(SN[4]OO)(H)3	S(N[4]C[4]2)(CH3)(O)2	N[4](C[4]C[4]HH)2(SCOO){2|H<1>}	C(SN[4]OO)(H)3	107.5200	0.000	1	107.5200	0.000	1	107.5200	0.000	1	107.5200	0.000	1	106.6480	1.521	2	106.6480	1.521	2
952	74	490	0:SP3_SP3_SP3	S	N[4]	C	3:4:1:1:	4:4:4:	4:4:4:4:	N[4]-3:C-4:O-1:O-1:	C[4]-4:C[4]-4:S-4:	S-4:C-4:C-4:C-4:	S(N[4]C[4]2)(CC3)(O)2	N[4](C[4]C[4]CH)2(SCOO)	C(SN[4]OO)(CH3)3	S(N[4]C[4]2)(CC3)(O)2	N[4](C[4]C[4]CH)2(SCOO){2|H<1>}	C(SN[4]OO)(CH3)3	105.7760	0.000	1	105.7760	0.000	1	105.7760	0.000	1	105.7760	0.000	1	106.6480	1.521	2	106.6480	1.521	2
952	74	643	0:SP3_SP2_SP2	S	N[4]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4,5]C[6a]H)(C[4]C[4,5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4,5]C[6a]H)(C[4]C[4,5]O)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	104.3890	0.000	1	104.3890	0.000	1	104.7002	0.423	6	104.7002	0.423	6	104.7002	0.423	6	104.7002	0.423	6
952	74	643	0:SP3_SP2_SP2	S	N[4]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)(C[4]C[4]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)(C[4]C[4]O)(SC[6a]OO){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	104.7110	0.000	1	104.7624	0.500	5	104.7002	0.423	6	104.7002	0.423	6	104.7002	0.423	6	104.7002	0.423	6
952	74	643	0:SP3_SP2_SP2	S	N[4]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)(C[4]C[4]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)(C[4]C[4]O)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	104.5887	0.889	3	104.7624	0.500	5	104.7002	0.423	6	104.7002	0.423	6	104.7002	0.423	6	104.7002	0.423	6
952	74	643	0:SP3_SP2_SP2	S	N[4]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)(C[4]C[4]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)(C[4]C[4]O)(SC[6a]OO){4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	105.3350	0.000	1	104.7624	0.500	5	104.7002	0.423	6	104.7002	0.423	6	104.7002	0.423	6	104.7002	0.423	6
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[4]-3:C[6a]-3:O-1:O-1:	C[4]-4:N[4]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	N[4](C[4]C[4]CH)(N[4]C[4]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	N[4](C[4]C[4]CH)(N[4]C[4]C)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	107.3560	1.459	2	107.3560	2.130	2	107.2960	0.719	4	107.2960	0.719	4	107.6656	1.874	26	107.6656	1.874	26
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[4]-3:C[6a]-3:O-1:O-1:	C[4]-4:N[4]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	N[4](C[4]C[4]HH)(N[4]C[4]S)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	N[4](C[4]C[4]HH)(N[4]C[4]S)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	107.3150	0.000	1	107.3150	0.000	1	107.2960	0.719	4	107.2960	0.719	4	107.6656	1.874	26	107.6656	1.874	26
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[4]-3:C[6a]-3:O-1:O-1:	C[4]-4:N[4]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	N[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	N[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	107.1570	0.000	1	107.1570	0.000	1	107.2960	0.719	4	107.2960	0.719	4	107.6656	1.874	26	107.6656	1.874	26
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4,4]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4,4]HH)2(SC[6a]OO){1|C<4>,1|N<3>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	106.9020	0.000	1	107.9370	2.142	2	107.8522	1.788	20	107.7328	2.097	22	107.6656	1.874	26	107.6656	1.874	26
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4,4]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4,4]HH)2(SC[6a]OO){1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	108.9720	0.000	1	107.9370	2.142	2	107.8522	1.788	20	107.7328	2.097	22	107.6656	1.874	26	107.6656	1.874	26
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4,5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4,5]HH)2(SC[6a]OO){1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	109.4080	0.547	2	109.4080	0.300	2	107.8522	1.788	20	107.7328	2.097	22	107.6656	1.874	26	107.6656	1.874	26
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]CH)(C[4]C[4]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]CH)(C[4]C[4]HH)(SC[6a]OO){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	108.7610	0.000	1	108.4795	0.158	2	107.8522	1.788	20	107.7328	2.097	22	107.6656	1.874	26	107.6656	1.874	26
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]CH)(C[4]C[4]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]CH)(C[4]C[4]HH)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	108.1980	0.000	1	108.4795	0.158	2	107.8522	1.788	20	107.7328	2.097	22	107.6656	1.874	26	107.6656	1.874	26
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]CH)(C[4]C[4]HO)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]CH)(C[4]C[4]HO)(SC[6a]OO){1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	106.8460	0.117	2	106.8460	0.014	2	107.8522	1.788	20	107.7328	2.097	22	107.6656	1.874	26	107.6656	1.874	26
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]CH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]CH)2(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	108.3580	0.000	1	108.3580	0.000	1	107.8522	1.788	20	107.7328	2.097	22	107.6656	1.874	26	107.6656	1.874	26
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]HH)2(SC[6a]OO){1|C<3>,1|S<2>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	109.4710	0.132	2	108.5903	0.387	7	107.8522	1.788	20	107.7328	2.097	22	107.6656	1.874	26	107.6656	1.874	26
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]HH)2(SC[6a]OO){2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	108.2585	0.231	2	108.5903	0.387	7	107.8522	1.788	20	107.7328	2.097	22	107.6656	1.874	26	107.6656	1.874	26
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]HH)2(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	108.2243	0.199	3	108.5903	0.387	7	107.8522	1.788	20	107.7328	2.097	22	107.6656	1.874	26	107.6656	1.874	26
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)(C[4]C[4]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)(C[4]C[4]CC)(SC[6a]OO){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	105.5320	0.294	2	105.5320	0.087	2	107.8522	1.788	20	107.7328	2.097	22	107.6656	1.874	26	107.6656	1.874	26
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)2(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	106.0745	0.350	2	106.0745	0.123	2	107.8522	1.788	20	107.7328	2.097	22	107.6656	1.874	26	107.6656	1.874	26
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[4]-3:C[6a]-3:O-1:O-1:	C[4,5]-4:C[4]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[4]C[4,5]C[4])(C[6a]C[6a]2)(O)2	N[4](C[4,5]C[4,5]C[5]C)(C[4]C[4,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(N[4]C[4,5]C[4])(C[6a]C[6a]2)(O)2	N[4](C[4,5]C[4,5]C[5]C)(C[4]C[4,5]HH)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	108.4020	0.000	1	108.4020	0.000	1	108.4020	0.000	1	107.7328	2.097	22	107.6656	1.874	26	107.6656	1.874	26
952	74	643	0:SP3_SP2_SP3	S	N[4]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[4]-3:C[6a]-3:O-1:O-1:	C[4]-4:S[4]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[4]C[4]S[4])(C[6a]C[6a]2)(O)2	N[4](C[4]C[4]CH)(S[4]C[4]OO)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[4]OO)	S(N[4]C[4]S[4])(C[6a]C[6a]2)(O)2	N[4](C[4]C[4]CH)(S[4]C[4]OO)(SC[6a]OO){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[4]OO){1|C<3>,2|H<1>}	104.6760	0.000	1	104.6760	0.000	1	104.6760	0.000	1	107.7328	2.097	22	107.6656	1.874	26	107.6656	1.874	26
952	74	790	0:SP3_SP-NON_SP2	S	N[4]	Cl	3:1:1:1:	4:3:4:	4:	N[4]-3:Cl-1:O-1:O-1:	C[4]-4:C[4]-3:S-4:	S-4:	S(N[4]C[4]2)(Cl)(O)2	N[4](C[4]C[6a]C[4]F)(C[4]C[4]O)(SClOO)	Cl(SN[4]OO)	S(N[4]C[4]2)(Cl)(O)2	N[4](C[4]C[6a]C[4]F)(C[4]C[4]O)(SClOO){2|C<3>,2|H<1>}	Cl(SN[4]OO)	103.1860	0.000	1	103.1860	0.000	1	103.1860	0.000	1	103.1860	0.000	1	103.1860	0.000	1	103.1860	0.000	1
952	74	863	0:SP3_SP2_SP2	S	N[4]	O	3:1:1:1:	4:3:4:	4:	N[4]-3:Cl-1:O-1:O-1:	C[4]-4:C[4]-3:S-4:	S-4:	S(N[4]C[4]2)(Cl)(O)2	N[4](C[4]C[6a]C[4]F)(C[4]C[4]O)(SClOO)	O(SN[4]ClO)	S(N[4]C[4]2)(Cl)(O)2	N[4](C[4]C[6a]C[4]F)(C[4]C[4]O)(SClOO){2|C<3>,2|H<1>}	O(SN[4]ClO)	107.8865	0.705	2	107.8865	0.497	2	107.8865	0.497	2	107.8865	0.497	2	106.0404	1.686	14	106.0404	1.686	14
952	74	863	0:SP3_SP2_SP2	S	N[4]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4,5]C[6a]H)(C[4]C[4,5]O)(SC[6a]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4,5]C[6a]H)(C[4]C[4,5]O)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>}	O(SC[6a]N[4]O)	106.0725	2.208	2	106.0725	4.877	2	105.7327	1.224	12	105.7327	1.224	12	106.0404	1.686	14	106.0404	1.686	14
952	74	863	0:SP3_SP2_SP2	S	N[4]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)(C[4]C[4]O)(SC[6a]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)(C[4]C[4]O)(SC[6a]OO){1|C<4>,3|C<3>}	O(SC[6a]N[4]O)	105.6595	1.450	2	105.6648	0.924	10	105.7327	1.224	12	105.7327	1.224	12	106.0404	1.686	14	106.0404	1.686	14
952	74	863	0:SP3_SP2_SP2	S	N[4]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)(C[4]C[4]O)(SC[6a]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)(C[4]C[4]O)(SC[6a]OO){1|H<1>,3|C<3>}	O(SC[6a]N[4]O)	105.7243	0.656	6	105.6648	0.924	10	105.7327	1.224	12	105.7327	1.224	12	106.0404	1.686	14	106.0404	1.686	14
952	74	863	0:SP3_SP2_SP2	S	N[4]	O	3:3:1:1:	4:3:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)(C[4]C[4]O)(SC[6a]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)(C[4]C[4]O)(SC[6a]OO){4|C<3>}	O(SC[6a]N[4]O)	105.4915	1.993	2	105.6648	0.924	10	105.7327	1.224	12	105.7327	1.224	12	106.0404	1.686	14	106.0404	1.686	14
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:3:4:	4:	N[4]-3:C[6a]-3:O-1:O-1:	C[4]-4:N[4]-3:S-4:	S-4:	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	N[4](C[4]C[4]CH)(N[4]C[4]C)(SC[6a]OO)	O(SC[6a]N[4]O)	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	N[4](C[4]C[4]CH)(N[4]C[4]C)(SC[6a]OO){2|H<1>}	O(SC[6a]N[4]O)	104.8170	1.726	4	104.8170	2.980	4	105.1631	1.944	8	105.1631	1.944	8	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:3:4:	4:	N[4]-3:C[6a]-3:O-1:O-1:	C[4]-4:N[4]-3:S-4:	S-4:	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	N[4](C[4]C[4]HH)(N[4]C[4]S)(SC[6a]OO)	O(SC[6a]N[4]O)	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	N[4](C[4]C[4]HH)(N[4]C[4]S)(SC[6a]OO){2|H<1>}	O(SC[6a]N[4]O)	104.9020	1.457	2	104.9020	2.122	2	105.1631	1.944	8	105.1631	1.944	8	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:3:4:	4:	N[4]-3:C[6a]-3:O-1:O-1:	C[4]-4:N[4]-3:S-4:	S-4:	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	N[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(SC[6a]OO)	O(SC[6a]N[4]O)	S(N[4]C[4]N[4])(C[6a]C[6a]2)(O)2	N[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[4]O)	106.1165	0.333	2	106.1165	0.111	2	105.1631	1.944	8	105.1631	1.944	8	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4,4]HH)2(SC[6a]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4,4]HH)2(SC[6a]OO){1|C<4>,1|N<3>}	O(SC[6a]N[4]O)	106.6450	0.250	2	106.4283	0.095	4	106.1389	0.475	40	106.1491	0.655	44	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4,4]HH)2(SC[6a]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4,4]HH)2(SC[6a]OO){1|C<4>,1|O<2>}	O(SC[6a]N[4]O)	106.2115	0.189	2	106.4283	0.095	4	106.1389	0.475	40	106.1491	0.655	44	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4,5]HH)2(SC[6a]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4,5]HH)2(SC[6a]OO){1|C<4>,1|O<2>}	O(SC[6a]N[4]O)	105.9640	0.724	4	105.9640	0.524	4	106.1389	0.475	40	106.1491	0.655	44	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]CH)(C[4]C[4]HH)(SC[6a]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]CH)(C[4]C[4]HH)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[4]O)	106.2565	0.204	2	106.3200	0.019	4	106.1389	0.475	40	106.1491	0.655	44	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]CH)(C[4]C[4]HH)(SC[6a]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]CH)(C[4]C[4]HH)(SC[6a]OO){2|H<1>}	O(SC[6a]N[4]O)	106.3835	0.018	2	106.3200	0.019	4	106.1389	0.475	40	106.1491	0.655	44	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]CH)(C[4]C[4]HO)(SC[6a]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]CH)(C[4]C[4]HO)(SC[6a]OO){1|H<1>,1|O<2>}	O(SC[6a]N[4]O)	106.0433	0.994	4	106.0433	0.988	4	106.1389	0.475	40	106.1491	0.655	44	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]CH)2(SC[6a]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]CH)2(SC[6a]OO){2|H<1>}	O(SC[6a]N[4]O)	105.4825	0.152	2	105.4825	0.023	2	106.1389	0.475	40	106.1491	0.655	44	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]HH)2(SC[6a]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]HH)2(SC[6a]OO){1|C<3>,1|S<2>}	O(SC[6a]N[4]O)	105.6068	0.718	4	105.8668	0.375	14	106.1389	0.475	40	106.1491	0.655	44	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]HH)2(SC[6a]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]HH)2(SC[6a]OO){2|C<4>}	O(SC[6a]N[4]O)	105.6012	0.687	4	105.8668	0.375	14	106.1389	0.475	40	106.1491	0.655	44	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]HH)2(SC[6a]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[4]HH)2(SC[6a]OO){2|H<1>}	O(SC[6a]N[4]O)	106.2172	0.356	6	105.8668	0.375	14	106.1389	0.475	40	106.1491	0.655	44	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)(C[4]C[4]CC)(SC[6a]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)(C[4]C[4]CC)(SC[6a]OO){2|C<3>,2|H<1>}	O(SC[6a]N[4]O)	107.2502	0.494	4	107.2502	0.244	4	106.1389	0.475	40	106.1491	0.655	44	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[4]-3:O-1:O-1:	C[4]-4:C[4]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)2(SC[6a]OO)	O(SC[6a]N[4]O)	S(C[6a]C[6a]2)(N[4]C[4]2)(O)2	N[4](C[4]C[6a]C[4]H)2(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]N[4]O)	106.1077	0.419	4	106.1077	0.176	4	106.1389	0.475	40	106.1491	0.655	44	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:4:4:	4:	N[4]-3:C[6a]-3:O-1:O-1:	C[4,5]-4:C[4]-4:S-4:	S-4:	S(N[4]C[4,5]C[4])(C[6a]C[6a]2)(O)2	N[4](C[4,5]C[4,5]C[5]C)(C[4]C[4,5]HH)(SC[6a]OO)	O(SC[6a]N[4]O)	S(N[4]C[4,5]C[4])(C[6a]C[6a]2)(O)2	N[4](C[4,5]C[4,5]C[5]C)(C[4]C[4,5]HH)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>}	O(SC[6a]N[4]O)	106.6845	0.237	2	106.6845	0.056	2	106.6845	0.056	2	106.1491	0.655	44	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:3:1:1:	4:4:4:	4:	N[4]-3:C[6a]-3:O-1:O-1:	C[4]-4:S[4]-4:S-4:	S-4:	S(N[4]C[4]S[4])(C[6a]C[6a]2)(O)2	N[4](C[4]C[4]CH)(S[4]C[4]OO)(SC[6a]OO)	O(SC[6a]N[4]O)	S(N[4]C[4]S[4])(C[6a]C[6a]2)(O)2	N[4](C[4]C[4]CH)(S[4]C[4]OO)(SC[6a]OO){1|C<4>,1|H<1>}	O(SC[6a]N[4]O)	105.8180	2.964	2	105.8180	8.786	2	105.8180	8.786	2	106.1491	0.655	44	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:4:1:1:	4:4:4:	4:	N[4]-3:C-4:O-1:O-1:	C[4]-4:C[4]-4:S-4:	S-4:	S(N[4]C[4]2)(CC3)(O)2	N[4](C[4]C[4]CH)2(SCOO)	O(SN[4]CO)	S(N[4]C[4]2)(CC3)(O)2	N[4](C[4]C[4]CH)2(SCOO){2|H<1>}	O(SN[4]CO)	108.1115	3.210	2	108.1115	10.301	2	107.5817	5.993	3	107.5817	5.993	3	106.0838	1.249	55	106.0838	1.249	55
952	74	863	0:SP3_SP2_SP3	S	N[4]	O	3:4:1:1:	4:4:4:	4:	N[4]-3:C-4:O-1:O-1:	C[4]-4:C[4]-4:S-4:	S-4:	S(N[4]C[4]2)(CH3)(O)2	N[4](C[4]C[4]HH)2(SCOO)	O(SN[4]CO)	S(N[4]C[4]2)(CH3)(O)2	N[4](C[4]C[4]HH)2(SCOO){2|H<1>}	O(SN[4]CO)	106.5220	0.000	1	106.5220	0.000	1	107.5817	5.993	3	107.5817	5.993	3	106.0838	1.249	55	106.0838	1.249	55
952	138	490	0:SP3_SP3_SP3	S	N[3]	C	3:4:1:1:	4:4:4:	4:1:1:1:	N[3]-3:C-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:H-1:H-1:H-1:	S(N[3]C[3]2)(CH3)(O)2	N[3](C[3]C[3]CH)2(SCOO)	C(SN[3]OO)(H)3	S(N[3]C[3]2)(CH3)(O)2	N[3](C[3]C[3]CH)2(SCOO)	C(SN[3]OO)(H)3	100.7260	0.000	1	100.7260	0.000	1	100.7260	0.000	1	100.7260	0.000	1	101.2382	0.709	7	101.2382	0.709	7
952	138	490	0:SP3_SP3_SP3	S	N[3]	C	3:4:1:1:	4:4:4:	4:4:1:1:	N[3]-3:C-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:C-4:H-1:H-1:	S(N[3]C[3]2)(CCHH)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SCOO)	C(SN[3]OO)(CSiHH)(H)2	S(N[3]C[3]2)(CCHH)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SCOO)	C(SN[3]OO)(CSiHH)(H)2	101.7870	0.000	1	101.7870	0.000	1	100.8282	0.963	3	100.8282	0.963	3	101.2382	0.709	7	101.2382	0.709	7
952	138	490	0:SP3_SP3_SP3	S	N[3]	C	3:4:1:1:	4:4:4:	4:4:1:1:	N[3]-3:C-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:C-4:H-1:H-1:	S(N[3]C[3]2)(CCHH)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SCOO)	C(SN[3]OO)(CSiHH)(H)2	S(N[3]C[3]2)(CCHH)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SCOO){2|C<3>}	C(SN[3]OO)(CSiHH)(H)2	100.3487	0.740	2	100.3487	0.548	2	100.8282	0.963	3	100.8282	0.963	3	101.2382	0.709	7	101.2382	0.709	7
952	138	490	0:SP3_SP3_SP3	S	N[3]	C	3:4:1:1:	4:4:4:	4:4:4:4:	N[3]-3:C-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:C-4:C-4:C-4:	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SCOO)	C(SN[3]OO)(CH3)3	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SCOO)	C(SN[3]OO)(CH3)3	102.4010	0.000	1	102.4010	0.000	1	101.8190	0.275	3	101.8190	0.275	3	101.2382	0.709	7	101.2382	0.709	7
952	138	490	0:SP3_SP3_SP3	S	N[3]	C	3:4:1:1:	4:4:4:	4:4:4:4:	N[3]-3:C-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:C-4:C-4:C-4:	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(SCOO)	C(SN[3]OO)(CH3)3	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(SCOO){1|C<4>,1|H<1>,1|O<2>}	C(SN[3]OO)(CH3)3	101.6720	0.000	1	101.6720	0.000	1	101.8190	0.275	3	101.8190	0.275	3	101.2382	0.709	7	101.2382	0.709	7
952	138	490	0:SP3_SP3_SP3	S	N[3]	C	3:4:1:1:	4:4:4:	4:4:4:4:	N[3]-3:C-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:C-4:C-4:C-4:	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]HH)2(SCOO)	C(SN[3]OO)(CH3)3	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]HH)2(SCOO)	C(SN[3]OO)(CH3)3	101.3840	0.000	1	101.3840	0.000	1	101.8190	0.275	3	101.8190	0.275	3	101.2382	0.709	7	101.2382	0.709	7
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:2:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,5,6]-4:C[3,5,6]-4:S-4:	C[6a]-3:N[6a]-2:S-4:	S(C[6a]C[6a]N[6a])(N[3]C[3,5,6]2)(O)2	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[3]OO)	S(C[6a]C[6a]N[6a])(N[3]C[3,5,6]2)(O)2	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO){2|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[3]OO){1|C<3>,2|H<1>}	101.7600	0.000	1	101.7600	0.000	1	101.7600	0.000	1	100.4678	3.340	2	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:2:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:N[6a]-2:S-4:	S(C[6a]C[6a]N[6a])(N[3]C[3]2)(O)2	N[3](C[3]C[5a]C[3]H)(C[3]C[3]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[3]OO)	S(C[6a]C[6a]N[6a])(N[3]C[3]2)(O)2	N[3](C[3]C[5a]C[3]H)(C[3]C[3]CH)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[3]OO){1|C<3>,2|H<1>}	99.1756	0.000	1	99.1756	0.000	1	99.1756	0.000	1	100.4678	3.340	2	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,5]-4:C[3,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	N[3](C[3,5]C[3,5]C[5]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	N[3](C[3,5]C[3,5]C[5]H)2(SC[6a]OO){1|O<2>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	101.9390	0.000	1	101.3882	0.156	4	101.3882	0.156	4	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,5]-4:C[3,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	N[3](C[3,5]C[3,5]C[5]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	N[3](C[3,5]C[3,5]C[5]H)2(SC[6a]OO){1|Si<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	101.2047	0.180	3	101.3882	0.156	4	101.3882	0.156	4	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,6]-4:C[3,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|O<2>,2|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	100.5330	0.000	1	100.4464	0.375	10	101.5116	6.722	22	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,6]-4:C[3,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	100.5013	0.217	3	100.4464	0.375	10	101.5116	6.722	22	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,6]-4:C[3,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	100.1963	0.698	5	100.4464	0.375	10	101.5116	6.722	22	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,6]-4:C[3,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){3|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	101.4460	0.000	1	100.4464	0.375	10	101.5116	6.722	22	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,6]-4:C[3,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	102.9294	3.871	8	102.9294	14.987	8	101.5116	6.722	22	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,6]-4:C[3,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|C<2>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	101.3960	0.000	1	101.3391	1.780	4	101.5116	6.722	22	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,6]-4:C[3,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	99.4853	0.000	1	101.3391	1.780	4	101.5116	6.722	22	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,6]-4:C[3,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	102.2375	0.534	2	101.3391	1.780	4	101.5116	6.722	22	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]2H)(C[3]C[3]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]2H)(C[3]C[3]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	99.9763	0.145	2	99.9763	0.021	2	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]BrC)(C[3]C[3]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]BrC)(C[3]C[3]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	100.8010	0.000	1	100.8010	0.000	1	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[3]OO){1|C<3>,2|H<1>}	101.3319	1.041	13	101.3319	1.084	13	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	101.3847	0.678	8	101.3847	0.460	8	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	100.7600	0.000	1	100.7600	0.000	1	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	101.3928	2.613	10	101.3928	6.826	10	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SN[3]OO){1|C<3>,2|H<1>}	98.7408	1.416	2	98.7408	2.005	2	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	101.2430	0.617	5	101.2430	0.381	5	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(SC[6a]OO){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	101.0830	0.099	2	101.0830	0.010	2	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SN[3]OO){1|C<3>,2|H<1>}	101.7810	0.000	1	101.7810	0.000	1	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]C)2(SN[3]OO){1|C<3>,2|H<1>}	101.5350	0.000	1	101.5350	0.000	1	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(SC[6a]OO){4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	100.8580	0.000	1	100.8580	0.000	1	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[3]OO){1|C<3>,2|H<1>}	101.7570	0.000	1	101.7570	0.000	1	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	100.5573	0.479	4	100.5573	0.229	4	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	100.1490	0.000	1	100.1490	0.000	1	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]C)2(SN[3]OO){1|C<3>,2|H<1>}	102.2880	0.000	1	102.2880	0.000	1	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	101.5752	1.119	8	101.5752	1.253	8	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)2(SC[6a]OO){4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	98.7387	0.000	1	98.7387	0.000	1	101.1371	1.916	63	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[3]-3:C[6a]-3:O-1:O-1:	C[3,5,6]-4:C[3,5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	101.3440	0.000	1	101.8505	0.513	2	101.8505	0.513	2	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[3]-3:C[6a]-3:O-1:O-1:	C[3,5,6]-4:C[3,5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO){2|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	102.3570	0.000	1	101.8505	0.513	2	101.8505	0.513	2	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[3]-3:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[3]C[3,5]C[3])(C[6a]C[6a]2)(O)2	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[3]OO)	S(N[3]C[3,5]C[3])(C[6a]C[6a]2)(O)2	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[3]OO){1|C<3>,2|H<1>}	102.7600	0.000	1	102.7600	0.000	1	102.7600	0.000	1	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[3]-3:C[6a]-3:O-1:O-1:	C[3,6,6]-4:C[3,6,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[3]C[3,6,6]2)(C[6a]C[6a]2)(O)2	N[3](C[3,6,6]C[3,6,6]C[6]2)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(N[3]C[3,6,6]2)(C[6a]C[6a]2)(O)2	N[3](C[3,6,6]C[3,6,6]C[6]2)2(SC[6a]OO){4|C<4>,8|H<1>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	100.1600	0.000	1	100.1600	0.000	1	100.1600	0.000	1	101.2588	2.908	93	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:2:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:N-2:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(NS)(O)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]NO)	C[6a](C[6a]C[6a]H)2(SN[3]NO)	S(C[6a]C[6a]2)(N[3]C[3]2)(NS)(O)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]NO)	C[6a](C[6a]C[6a]H)2(SN[3]NO){1|C<3>,2|H<1>}	100.3021	1.011	2	100.3021	1.022	2	100.3021	1.022	2	100.5760	0.736	3	101.2217	2.833	98	101.2217	2.833	98
952	138	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	3:3:2:1:	4:4:4:	3:3:4:	C[6a]-3:N[3]-3:O-2:O-1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	101.1240	0.000	1	101.1240	0.000	1	101.1240	0.000	1	100.5760	0.736	3	101.2217	2.833	98	101.2217	2.833	98
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:2:1:1:	4:3:4:	4:	N[3]-3:O-2:O-1:O-1:	C[3]-4:C[3]-3:S-4:	S-4:	S(N[3]C[3]2)(OC)(O)2	N[3](C[3]C[3]HH)(C[3]C[3]C)(SO3)	O(SN[3]OO)	S(N[3]C[3]2)(OC)(O)2	N[3](C[3]C[3]HH)(C[3]C[3]C)(SO3)	O(SN[3]OO)	110.1234	2.370	12	110.1234	5.615	12	110.1234	5.615	12	110.1234	5.615	12	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:2:1:1:	4:4:4:	4:	N[3]-3:O-2:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(N[3]C[3]2)(OC)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SO3)	O(SN[3]OO)	S(N[3]C[3]2)(OC)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SO3){2|C<3>}	O(SN[3]OO)	110.0790	5.336	2	110.0790	28.471	2	110.0790	28.471	2	110.0790	28.471	2	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,5,6]-4:C[3,5,6]-4:S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[3]C[3,5,6]2)(O)2	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]N[6a])(N[3]C[3,5,6]2)(O)2	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO){2|H<1>,3|C<4>}	O(SC[6a]N[3]O)	108.9965	3.761	2	108.9965	14.146	2	108.9965	14.146	2	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,5]-4:C[3,5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	N[3](C[3,5]C[3,5]C[5]H)2(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	N[3](C[3,5]C[3,5]C[5]H)2(SC[6a]OO){1|O<2>,4|H<1>}	O(SC[6a]N[3]O)	108.5685	4.256	2	108.6829	10.348	8	108.6829	10.348	8	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,5]-4:C[3,5]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	N[3](C[3,5]C[3,5]C[5]H)2(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	N[3](C[3,5]C[3,5]C[5]H)2(SC[6a]OO){1|Si<4>,4|H<1>}	O(SC[6a]N[3]O)	108.7210	3.295	6	108.6829	10.348	8	108.6829	10.348	8	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,6]-4:C[3,6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|O<2>,2|H<1>,3|C<4>}	O(SC[6a]N[3]O)	109.6320	4.712	2	109.8341	11.647	20	109.0039	9.903	46	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,6]-4:C[3,6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){2|C<3>,4|H<1>}	O(SC[6a]N[3]O)	109.8413	3.747	6	109.8341	11.647	20	109.0039	9.903	46	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,6]-4:C[3,6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){2|C<4>,4|H<1>}	O(SC[6a]N[3]O)	109.9734	3.300	10	109.8341	11.647	20	109.0039	9.903	46	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,6]-4:C[3,6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){3|C<4>,3|H<1>}	O(SC[6a]N[3]O)	109.3185	5.484	2	109.8341	11.647	20	109.0039	9.903	46	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,6]-4:C[3,6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	O(SC[6a]N[3]O)	108.2102	2.926	18	108.2102	8.559	18	109.0039	9.903	46	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,6]-4:C[3,6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|C<2>,1|H<1>,1|N<3>,2|C<3>}	O(SC[6a]N[3]O)	107.8965	4.027	2	108.7140	7.581	8	109.0039	9.903	46	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,6]-4:C[3,6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]N[3]O)	109.1445	2.651	2	108.7140	7.581	8	109.0039	9.903	46	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3,6]-4:C[3,6]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]N[3]O)	108.9075	3.053	4	108.7140	7.581	8	109.0039	9.903	46	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]2H)(C[3]C[3]HH)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]2H)(C[3]C[3]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>}	O(SC[6a]N[3]O)	108.9802	3.137	4	108.9802	9.841	4	109.1810	9.884	128	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]BrC)(C[3]C[3]CH)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]BrC)(C[3]C[3]CH)(SC[6a]OO)	O(SC[6a]N[3]O)	107.8375	3.518	2	107.8375	12.375	2	109.1810	9.884	128	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	O(SC[6a]N[3]O)	109.6540	3.199	42	109.6540	10.233	42	109.1810	9.884	128	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a]OO)	O(SC[6a]N[3]O)	109.7215	5.083	2	109.7215	25.841	2	109.1810	9.884	128	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	O(SC[6a]N[3]O)	108.6309	3.248	20	108.6309	10.547	20	109.1810	9.884	128	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)2(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)2(SC[6a]OO)	O(SC[6a]N[3]O)	108.8078	2.815	14	108.8078	7.924	14	109.1810	9.884	128	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(SC[6a]OO){1|H<1>,2|C<4>}	O(SC[6a]N[3]O)	109.4755	3.445	4	109.4755	11.868	4	109.1810	9.884	128	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]HH)2(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]HH)2(SC[6a]OO)	O(SC[6a]N[3]O)	109.1515	4.941	2	109.1515	24.409	2	109.1810	9.884	128	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SC[6a]OO){2|C<3>}	O(SC[6a]N[3]O)	108.5595	5.926	2	108.5595	35.121	2	109.1810	9.884	128	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(SC[6a]OO){4|C<3>}	O(SC[6a]N[3]O)	108.1760	4.564	2	108.1760	20.827	2	109.1810	9.884	128	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO){2|C<3>}	O(SC[6a]N[3]O)	110.5015	2.263	2	110.5015	5.123	2	109.1810	9.884	128	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO){2|C<3>}	O(SC[6a]N[3]O)	109.2621	3.654	8	109.2621	13.355	8	109.1810	9.884	128	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(SC[6a]OO){2|C<3>}	O(SC[6a]N[3]O)	108.4940	4.180	2	108.4940	17.476	2	109.1810	9.884	128	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO){2|C<3>}	O(SC[6a]N[3]O)	108.9643	3.274	18	108.9643	10.719	18	109.1810	9.884	128	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)2(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)2(SC[6a]OO){4|C<3>}	O(SC[6a]N[3]O)	109.9485	2.717	2	109.9485	7.384	2	109.1810	9.884	128	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]N[6a])(N[3]C[3]2)(O)2	N[3](C[3]C[5a]C[3]H)(C[3]C[3]CH)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]N[6a])(N[3]C[3]2)(O)2	N[3](C[3]C[5a]C[3]H)(C[3]C[3]CH)(SC[6a]OO){2|C<3>}	O(SC[6a]N[3]O)	109.8610	3.261	2	109.8610	10.635	2	109.1810	9.884	128	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	N[3]-3:C[6a]-3:O-1:O-1:	C[3,5,6]-4:C[3,5,6]-4:S-4:	S-4:	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO)	O(SC[6a]N[3]O)	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	O(SC[6a]N[3]O)	108.8555	4.248	2	108.5832	12.462	4	108.5832	12.462	4	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	N[3]-3:C[6a]-3:O-1:O-1:	C[3,5,6]-4:C[3,5,6]-4:S-4:	S-4:	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO)	O(SC[6a]N[3]O)	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO){2|H<1>,3|C<4>}	O(SC[6a]N[3]O)	108.3110	4.364	2	108.5832	12.462	4	108.5832	12.462	4	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	N[3]-3:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:S-4:	S-4:	S(N[3]C[3,5]C[3])(C[6a]C[6a]2)(O)2	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(SC[6a]OO)	O(SC[6a]N[3]O)	S(N[3]C[3,5]C[3])(C[6a]C[6a]2)(O)2	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	O(SC[6a]N[3]O)	110.0950	5.868	2	110.0950	34.428	2	110.0950	34.428	2	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:1:1:	4:4:4:	4:	N[3]-3:C[6a]-3:O-1:O-1:	C[3,6,6]-4:C[3,6,6]-4:S-4:	S-4:	S(N[3]C[3,6,6]2)(C[6a]C[6a]2)(O)2	N[3](C[3,6,6]C[3,6,6]C[6]2)2(SC[6a]OO)	O(SC[6a]N[3]O)	S(N[3]C[3,6,6]2)(C[6a]C[6a]2)(O)2	N[3](C[3,6,6]C[3,6,6]C[6]2)2(SC[6a]OO){4|C<4>,8|H<1>}	O(SC[6a]N[3]O)	110.3710	2.826	2	110.3710	7.984	2	110.3710	7.984	2	109.1254	9.823	192	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:2:1:	4:4:4:	4:	C[6a]-3:N[3]-3:N-2:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(NS)(O)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]NO)	O(SC[6a]N[3]N)	S(C[6a]C[6a]2)(N[3]C[3]2)(NS)(O)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]NO)	O(SC[6a]N[3]N)	115.6450	1.492	2	115.6450	2.226	2	115.6450	2.226	2	114.3943	5.806	3	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:3:2:1:	4:4:4:	4:	C[6a]-3:N[3]-3:O-2:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	O(SC[6a]N[3]O)	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	O(SC[6a]N[3]O)	111.8930	0.000	1	111.8930	0.000	1	111.8930	0.000	1	114.3943	5.806	3	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:4:1:1:	4:4:4:	4:	N[3]-3:C-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SCOO)	O(SN[3]CO)	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SCOO)	O(SN[3]CO)	109.2545	4.112	2	109.2545	16.907	2	109.1174	9.155	14	109.1174	9.155	14	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:4:1:1:	4:4:4:	4:	N[3]-3:C-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(SCOO)	O(SN[3]CO)	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(SCOO){1|C<4>,1|H<1>,1|O<2>}	O(SN[3]CO)	108.3750	4.080	2	108.3750	16.646	2	109.1174	9.155	14	109.1174	9.155	14	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:4:1:1:	4:4:4:	4:	N[3]-3:C-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]HH)2(SCOO)	O(SN[3]CO)	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]HH)2(SCOO)	O(SN[3]CO)	109.0000	3.690	2	109.0000	13.614	2	109.1174	9.155	14	109.1174	9.155	14	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:4:1:1:	4:4:4:	4:	N[3]-3:C-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(N[3]C[3]2)(CCHH)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SCOO)	O(SN[3]CO)	S(N[3]C[3]2)(CCHH)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SCOO)	O(SN[3]CO)	108.5160	3.881	2	108.5160	15.059	2	109.1174	9.155	14	109.1174	9.155	14	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:4:1:1:	4:4:4:	4:	N[3]-3:C-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(N[3]C[3]2)(CCHH)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SCOO)	O(SN[3]CO)	S(N[3]C[3]2)(CCHH)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SCOO){2|C<3>}	O(SN[3]CO)	109.5905	3.369	4	109.5905	11.350	4	109.1174	9.155	14	109.1174	9.155	14	109.2580	9.866	223	109.2580	9.866	223
952	138	863	0:SP3_SP2_SP3	S	N[3]	O	3:4:1:1:	4:4:4:	4:	N[3]-3:C-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:	S(N[3]C[3]2)(CH3)(O)2	N[3](C[3]C[3]CH)2(SCOO)	O(SN[3]CO)	S(N[3]C[3]2)(CH3)(O)2	N[3](C[3]C[3]CH)2(SCOO)	O(SN[3]CO)	109.4950	4.435	2	109.4950	19.669	2	109.1174	9.155	14	109.1174	9.155	14	109.2580	9.866	223	109.2580	9.866	223
952	138	893	0:SP3_SP3_SP3	S	N[3]	O	3:2:1:1:	4:3:4:	4:4:	N[3]-3:O-2:O-1:O-1:	C[3]-4:C[3]-3:S-4:	S-4:C-4:	S(N[3]C[3]2)(OC)(O)2	N[3](C[3]C[3]HH)(C[3]C[3]C)(SO3)	O(SN[3]OO)(CCHH)	S(N[3]C[3]2)(OC)(O)2	N[3](C[3]C[3]HH)(C[3]C[3]C)(SO3)	O(SN[3]OO)(CCHH)	99.7099	0.626	6	99.7099	0.392	6	99.7099	0.392	6	99.7099	0.392	6	100.7019	6.370	8	100.7019	6.370	8
952	138	893	0:SP3_SP3_SP3	S	N[3]	O	3:2:1:1:	4:4:4:	4:4:	N[3]-3:O-2:O-1:O-1:	C[3]-4:C[3]-4:S-4:	S-4:C-4:	S(N[3]C[3]2)(OC)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SO3)	O(SN[3]OO)(CCHH)	S(N[3]C[3]2)(OC)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SO3){2|C<3>}	O(SN[3]OO)(CCHH)	100.5950	0.000	1	100.5950	0.000	1	100.5950	0.000	1	100.5950	0.000	1	100.7019	6.370	8	100.7019	6.370	8
952	138	893	0:SP3_SP3_SP3	S	N[3]	O	3:3:2:1:	4:4:4:	4:1:	C[6a]-3:N[3]-3:O-2:O-1:	C[3]-4:C[3]-4:S-4:	S-4:H-1:	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	O(SC[6a]N[3]O)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	O(SC[6a]N[3]O)(H)	106.7610	0.000	1	106.7610	0.000	1	106.7610	0.000	1	106.7610	0.000	1	100.7019	6.370	8	100.7019	6.370	8
952	138	941	0:SP3_SP2_SP3	S	N[3]	N	3:3:2:1:	4:4:4:	4:4:	C[6a]-3:N[3]-3:N-2:O-1:	C[3]-4:C[3]-4:S-4:	S-4:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(NS)(O)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]NO)	N(SC[6a]N[3]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(NS)(O)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]NO)	N(SC[6a]N[3]O)(SC[6a]OO)	100.4920	0.642	2	100.4920	0.412	2	100.4920	0.412	2	100.4920	0.412	2	100.4920	0.412	2	100.4920	0.412	2
952	217	643	0:SP3_SP2_SP2	S	N[6a]	C[6a]	3:3:1:1:	3:2:4:	3:3:4:	N[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	N[6a](C[6a]C[6a,6a]O)(N[6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SN[6a]OO)	S(N[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	N[6a](C[6a]C[6a,6a]O)(N[6a]C[6a])(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)2(SN[6a]OO){1|C<3>,2|H<1>}	103.5810	0.000	1	103.5810	0.000	1	103.5810	0.000	1	103.5810	0.000	1	103.8071	1.092	7	103.8071	1.092	7
952	217	643	0:SP3_SP2_SP2	S	N[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[6a]OO)	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]H)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[6a]OO){1|C<3>,2|H<1>}	101.9690	0.000	1	101.9690	0.000	1	103.8448	1.298	6	103.8448	1.298	6	103.8071	1.092	7	103.8071	1.092	7
952	217	643	0:SP3_SP2_SP2	S	N[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]S)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[6a]OO)	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]S)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[6a]OO){1|C<3>,2|H<1>}	104.2650	0.000	1	104.2650	0.000	1	103.8448	1.298	6	103.8448	1.298	6	103.8071	1.092	7	103.8071	1.092	7
952	217	643	0:SP3_SP2_SP2	S	N[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[6a]OO)	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(SC[6a]OO){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[6a]OO){1|C<3>,2|H<1>}	103.7645	0.626	2	103.7645	0.392	2	103.8448	1.298	6	103.8448	1.298	6	103.8071	1.092	7	103.8071	1.092	7
952	217	643	0:SP3_SP2_SP2	S	N[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SN[6a]OO)	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]C)2(SN[6a]OO){1|C<3>,2|H<1>}	103.9170	0.000	1	103.9170	0.000	1	103.8448	1.298	6	103.8448	1.298	6	103.8071	1.092	7	103.8071	1.092	7
952	217	643	0:SP3_SP2_SP2	S	N[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[6a]OO)	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO){1|Si<4>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[6a]OO){1|C<3>,2|H<1>}	105.3890	0.000	1	105.3890	0.000	1	103.8448	1.298	6	103.8448	1.298	6	103.8071	1.092	7	103.8071	1.092	7
952	217	643	0:SP3_SP2_SP3	S	N[6a]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[6a]OO)	S(N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[6a]OO){1|C<3>,2|H<1>}	103.7670	0.000	1	103.7670	0.000	1	103.7670	0.000	1	103.7670	0.000	1	103.7670	0.000	1	103.7670	0.000	1
952	217	863	0:SP3_SP2_SP2	S	N[6a]	O	3:3:1:1:	3:2:4:	4:	N[6a]-3:C[6a]-3:O-1:O-1:	C[6a]-3:N[6a]-2:S-4:	S-4:	S(N[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	N[6a](C[6a]C[6a,6a]O)(N[6a]C[6a])(SC[6a]OO)	O(SC[6a]N[6a]O)	S(N[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	N[6a](C[6a]C[6a,6a]O)(N[6a]C[6a])(SC[6a]OO){1|H<1>,2|C<3>}	O(SC[6a]N[6a]O)	105.2970	1.302	2	105.2970	1.696	2	105.2970	1.696	2	105.2970	1.696	2	106.0444	4.032	14	106.0444	4.032	14
952	217	863	0:SP3_SP2_SP2	S	N[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]H)(SC[6a]OO)	O(SC[6a]N[6a]O)	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]H)(SC[6a]OO){2|C<3>}	O(SC[6a]N[6a]O)	106.0130	2.763	2	106.0130	7.636	2	106.1689	4.492	12	106.1689	4.492	12	106.0444	4.032	14	106.0444	4.032	14
952	217	863	0:SP3_SP2_SP2	S	N[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]S)(SC[6a]OO)	O(SC[6a]N[6a]O)	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]S)(SC[6a]OO){2|C<3>}	O(SC[6a]N[6a]O)	106.0455	1.845	2	106.0455	3.403	2	106.1689	4.492	12	106.1689	4.492	12	106.0444	4.032	14	106.0444	4.032	14
952	217	863	0:SP3_SP2_SP2	S	N[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(SC[6a]OO)	O(SC[6a]N[6a]O)	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6a]N[6a]O)	106.8155	3.039	4	106.8155	9.238	4	106.1689	4.492	12	106.1689	4.492	12	106.0444	4.032	14	106.0444	4.032	14
952	217	863	0:SP3_SP2_SP2	S	N[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(SC[6a]OO)	O(SC[6a]N[6a]O)	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(SC[6a]OO){2|C<3>}	O(SC[6a]N[6a]O)	105.1745	1.049	2	105.1745	1.100	2	106.1689	4.492	12	106.1689	4.492	12	106.0444	4.032	14	106.0444	4.032	14
952	217	863	0:SP3_SP2_SP2	S	N[6a]	O	3:3:1:1:	3:3:4:	4:	C[6a]-3:N[6a]-3:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:	S-4:	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO)	O(SC[6a]N[6a]O)	S(C[6a]C[6a]2)(N[6a]C[6a]2)(O)2	N[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]OO){1|Si<4>,1|C<3>,1|H<1>}	O(SC[6a]N[6a]O)	106.1495	2.415	2	106.1495	5.831	2	106.1689	4.492	12	106.1689	4.492	12	106.0444	4.032	14	106.0444	4.032	14
952	217	863	0:SP3_SP2_SP3	S	N[6a]	O	3:3:1:1:	3:3:4:	4:	N[6a]-3:C[6a]-3:O-1:O-1:	C[6a,6a]-3:C[6a]-3:S-4:	S-4:	S(N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO)	O(SC[6a]N[6a]O)	S(N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)2	N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO){2|H<1>,5|C<3>}	O(SC[6a]N[6a]O)	106.3600	0.076	2	106.3600	0.006	2	106.3600	0.006	2	106.3600	0.006	2	106.3600	0.006	2	106.3600	0.006	2
952	234	643	0:SP3_SP2_SP3	S	N[3]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	N[3]-4:C[6a]-3:O-1:O-1:	C[3]-4:S-4:O[3]-2:H-1:	C[6a]-3:C[6a]-3:S-4:	S(N[3]C[3]O[3]H)(C[6a]C[6a]2)(O)2	N[3](C[3]C[6a]O[3]H)(SC[6a]OO)(O[3]C[3])(H)	C[6a](C[6a]C[6a]H)2(SN[3]OO)	S(N[3]C[3]O[3]H)(C[6a]C[6a]2)(O)2	N[3](C[3]C[6a]O[3]H)(SC[6a]OO)(O[3]C[3])(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[3]OO){1|C<3>,2|H<1>}	100.3285	0.163	2	100.3285	0.027	2	100.3285	0.027	2	100.3285	0.027	2	100.3285	0.027	2	100.3285	0.027	2
952	234	863	0:SP3_SP2_SP3	S	N[3]	O	4:3:1:1:	4:4:2:1:	4:	N[3]-4:C[6a]-3:O-1:O-1:	C[3]-4:S-4:O[3]-2:H-1:	S-4:	S(N[3]C[3]O[3]H)(C[6a]C[6a]2)(O)2	N[3](C[3]C[6a]O[3]H)(SC[6a]OO)(O[3]C[3])(H)	O(SC[6a]N[3]O)	S(N[3]C[3]O[3]H)(C[6a]C[6a]2)(O)2	N[3](C[3]C[6a]O[3]H)(SC[6a]OO)(O[3]C[3])(H){2|C<3>}	O(SC[6a]N[3]O)	106.9993	5.248	4	106.9993	27.538	4	106.9993	27.538	4	106.9993	27.538	4	106.9993	27.538	4	106.9993	27.538	4
952	466	466	0:SP3_SP3_SP3	S	C[6]	C[6]	4:4:2:1:	4:2:4:1:	4:4:4:1:	C[6]-4:C[6]-4:N-2:O-1:	C[6]-4:O[6]-2:S-4:H-1:	C[6]-4:C[6]-4:S-4:H-1:	S(C[6]C[6]O[6]H)(C[6]C[6]2H)(NH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6]NO)(H)	C[6](C[6]C[6]HH)2(SC[6]NO)(H)	S(C[6]C[6]O[6]H)(C[6]C[6]2H)(NH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6]NO)(H){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)2(SC[6]NO)(H){1|C<4>,4|H<1>}	102.9500	0.000	1	102.9500	0.000	1	102.9500	0.000	1	102.9500	0.000	1	102.9500	0.000	1	102.9500	0.000	1
952	466	490	0:SP3_SP3_SP3	S	C[6,6]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[6,6]-4:C-4:O-1:O-1:	C[6,6]-4:C[6]-3:C[6]-4:S-4:	S-4:C-4:H-1:H-1:	S(C[6,6]C[6,6]C[6]2)(CCHH)(O)2	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]CO)(SCOO)	C(SC[6,6]OO)(CCHH)(H)2	S(C[6,6]C[6,6]C[6]2)(CCHH)(O)2	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]CO)(SCOO){2|H<1>,4|C<3>}	C(SC[6,6]OO)(CCHH)(H)2	110.4150	0.000	1	110.4150	0.000	1	110.4150	0.000	1	110.4150	0.000	1	106.7830	26.383	2	105.7108	5.381	19
952	466	490	0:SP3_SP3_SP3	S	C[6,6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C-4:O-1:O-1:	C[6,6]-4:C[6,6]-4:S-4:H-1:	S-4:H-1:H-1:H-1:	S(C[6,6]C[6,6]2H)(CH3)(O)2	C[6,6](C[6,6]C[6,6a]2H)(C[6,6]C[6]O[6]H)(SCOO)(H)	C(SC[6,6]OO)(H)3	S(C[6,6]C[6,6]2H)(CH3)(O)2	C[6,6](C[6,6]C[6,6a]2H)(C[6,6]C[6]O[6]H)(SCOO)(H){2|H<1>,4|C<3>}	C(SC[6,6]OO)(H)3	103.1510	0.000	1	103.1510	0.000	1	103.1510	0.000	1	103.1510	0.000	1	106.7830	26.383	2	105.7108	5.381	19
952	466	490	0:SP3_SP3_SP3	S	C[6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[6]-4:C-4:O-1:O-1:	C[6]-3:C[6]-3:C-4:S-4:	S-4:H-1:H-1:H-1:	S(C[6]C[6]2C)(CH3)(O)2	C[6](C[6]N[6]O)2(CHSS)(SCOO)	C(SC[6]OO)(H)3	S(C[6]C[6]2C)(CH3)(O)2	C[6](C[6]N[6]O)2(CHSS)(SCOO){1|C<3>,2|C<4>}	C(SC[6]OO)(H)3	106.6900	0.000	1	106.6900	0.000	1	106.6900	0.000	1	106.6900	0.000	1	105.5846	4.244	17	105.7108	5.381	19
952	466	490	0:SP3_SP3_SP3	S	C[6]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[6]-4:C-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	C[6a]-3:S-4:H-1:H-1:	S(C[6]C[6]2H)(CC[6a]HH)(O)2	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(SCOO)(H)	C(C[6a]C[6a]2)(SC[6]OO)(H)2	S(C[6]C[6]2H)(CC[6a]HH)(O)2	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(SCOO)(H){1|C<4>,2|C<3>}	C(C[6a]C[6a]2)(SC[6]OO)(H)2	104.3950	0.288	2	104.3950	0.083	2	104.3950	0.083	2	104.3950	0.083	2	105.5846	4.244	17	105.7108	5.381	19
952	466	490	0:SP3_SP3_SP3	S	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:C-4:H-1:H-1:	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]BrC)(C[6]C[6]H)(SCOO)(H)	C(SC[6]OO)(CCHO)(H)2	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]BrC)(C[6]C[6]H)(SCOO)(H){1|C<4>,3|H<1>}	C(SC[6]OO)(CCHO)(H)2	104.3605	3.565	2	104.3605	12.706	2	104.9641	3.300	9	104.9641	3.300	9	105.5846	4.244	17	105.7108	5.381	19
952	466	490	0:SP3_SP3_SP3	S	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:C-4:H-1:H-1:	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]CC)(C[6]C[6]H)(SCOO)(H)	C(SC[6]OO)(CCHO)(H)2	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]CC)(C[6]C[6]H)(SCOO)(H){1|C<4>,3|H<1>}	C(SC[6]OO)(CCHO)(H)2	104.7458	1.916	4	104.7458	3.670	4	104.9641	3.300	9	104.9641	3.300	9	105.5846	4.244	17	105.7108	5.381	19
952	466	490	0:SP3_SP3_SP3	S	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:C-4:H-1:H-1:	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]CC)(C[6]C[6]H)(SCOO)(H)	C(SC[6]OO)(CHHO)(H)2	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]CC)(C[6]C[6]H)(SCOO)(H){1|C<4>,3|H<1>}	C(SC[6]OO)(CHHO)(H)2	105.5090	0.437	2	105.5090	0.191	2	104.9641	3.300	9	104.9641	3.300	9	105.5846	4.244	17	105.7108	5.381	19
952	466	490	0:SP3_SP3_SP3	S	C[6]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[6]-4:C-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:C-4:H-1:H-1:	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]H)(SCOO)(H)	C(SC[6]OO)(CCHO)(H)2	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]H)(SCOO)(H){1|C<4>,3|H<1>}	C(SC[6]OO)(CCHO)(H)2	105.9550	0.000	1	105.9550	0.000	1	104.9641	3.300	9	104.9641	3.300	9	105.5846	4.244	17	105.7108	5.381	19
952	466	490	0:SP3_SP3_SP3	S	C[6]	C	4:4:1:1:	4:3:4:4:	3:4:1:1:	C[6]-4:C-4:O-1:O-1:	C[6]-4:C[6]-3:C-4:S-4:	C[6a]-3:S-4:H-1:H-1:	S(C[6]C[6]2C)(CC[6a]HH)(O)2	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(CCHH)(SCOO)	C(C[6a]C[6a]2)(SC[6]OO)(H)2	S(C[6]C[6]2C)(CC[6a]HH)(O)2	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(CCHH)(SCOO){1|C<4>,2|C<3>}	C(C[6a]C[6a]2)(SC[6]OO)(H)2	106.0340	0.000	1	106.0340	0.000	1	106.0340	0.000	1	106.0340	0.000	1	105.5846	4.244	17	105.7108	5.381	19
952	466	490	0:SP3_SP3_SP3	S	C[6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[6]-4:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:H-1:H-1:H-1:	S(C[6]C[6]2H)(CH3)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SCOO)(H)	C(SC[6]OO)(H)3	S(C[6]C[6]2H)(CH3)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SCOO)(H){1|C<4>,1|H<1>,4|C<3>}	C(SC[6]OO)(H)3	104.4850	0.000	1	104.4850	0.000	1	104.4850	0.000	1	104.4850	0.000	1	105.5846	4.244	17	105.7108	5.381	19
952	466	490	0:SP3_SP3_SP3	S	C[6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6]-4:C-4:O-1:O-1:	C[3,6]-4:C[6]-4:S-4:H-1:	S-4:C-4:H-1:H-1:	S(C[6]C[3,6]C[6]H)(CCHH)(O)2	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]CC)(SCOO)(H)	C(SC[6]OO)(CCHO)(H)2	S(C[6]C[3,6]C[6]H)(CCHH)(O)2	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]CC)(SCOO)(H){1|C<4>,3|H<1>}	C(SC[6]OO)(CCHO)(H)2	106.5740	0.000	1	106.5740	0.000	1	106.5740	0.000	1	106.5740	0.000	1	105.5846	4.244	17	105.7108	5.381	19
952	466	490	0:SP3_SP3_SP3	S	C[6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[6]-4:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:S-4:	S-4:F-1:F-1:F-1:	S(C[6]C[6]2S)(CF3)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO)2	C(SC[6]OO)(F)3	S(C[6]C[6]2S)(CF3)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO)2{1|C<3>,3|H<1>}	C(SC[6]OO)(F)3	108.8445	3.204	2	108.8445	10.265	2	108.8445	10.265	2	108.8445	10.265	2	105.5846	4.244	17	105.7108	5.381	19
952	466	643	0:SP3_SP2_SP3	S	C[6,6]	C[6a]	4:3:1:1:	4:3:3:4:	3:3:4:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:C[6]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6,6]OO)	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a]OO){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6,6]OO){1|C<3>,2|H<1>}	107.8444	1.079	5	107.8444	1.163	5	107.8444	1.163	5	107.8444	1.163	5	108.1525	4.551	11	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6,6]	C[6a]	4:3:1:1:	4:3:4:4:	3:3:4:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:C[6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	C[6,6](C[6,6]C[6]2H)(C[6]N[6,6]O)(C[6]C[6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6,6]OO)	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	C[6,6](C[6,6]C[6]2H)(C[6]N[6,6]O)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6,6]OO){1|C<3>,2|H<1>}	109.4370	0.000	1	109.4370	0.000	1	109.4370	0.000	1	109.4370	0.000	1	108.1525	4.551	11	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6,6]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[3x6]-4:C[6,6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)2	C[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[3x6]HO)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6,6]OO)	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)2	C[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[3x6]HO)(SC[6a]OO)(H){1|C<4>,2|H<1>,2|O<2>}	C[6a](C[6a]C[6a]H)2(SC[6,6]OO){1|C<3>,2|H<1>}	102.6710	0.000	1	102.6710	0.000	1	102.6710	0.000	1	108.2036	9.681	5	108.1525	4.551	11	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6,6]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6,6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)2	C[6,6](C[6,6]C[6,6a]2H)(C[6,6]C[6]O[6]H)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6,6]OO)	S(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)2	C[6,6](C[6,6]C[6,6a]2H)(C[6,6]C[6]O[6]H)(SC[6a]OO)(H){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6,6]OO){1|C<3>,2|H<1>}	109.5867	0.392	4	109.5867	0.153	4	109.5867	0.153	4	108.2036	9.681	5	108.1525	4.551	11	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-3:C[6]-3:S-4:C-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]H)2(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]H)2(SC[6a]OO)(CH3){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	107.4070	0.000	1	107.4070	0.000	1	107.4070	0.000	1	107.4070	0.000	1	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-3:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(SC[6a]OO)(H){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	107.5070	0.000	1	107.5070	0.000	1	106.1990	0.828	4	106.1990	0.828	4	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-3:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(SC[6a]OO)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	105.7630	0.320	3	105.7630	0.102	3	106.1990	0.828	4	106.1990	0.828	4	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	3:4:4:4:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-3:C[6]-4:S-4:C-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(SC[6a]OO)(CCHH){2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	108.9260	0.000	1	108.9260	0.000	1	108.9260	0.000	1	108.9260	0.000	1	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO)(H){1|C<4>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	107.3720	0.000	1	107.3720	0.000	1	105.6726	6.828	16	105.6726	6.828	16	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)(H){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	104.1850	0.000	1	104.9790	1.261	2	105.6726	6.828	16	105.6726	6.828	16	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)(H){1|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	105.7730	0.000	1	104.9790	1.261	2	105.6726	6.828	16	105.6726	6.828	16	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	108.5740	0.000	1	107.9285	0.833	2	105.6726	6.828	16	105.6726	6.828	16	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(H){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	107.2830	0.000	1	107.9285	0.833	2	105.6726	6.828	16	105.6726	6.828	16	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	106.2840	0.000	1	105.1350	1.070	3	105.6726	6.828	16	105.6726	6.828	16	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO)(H){3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	104.5605	0.400	2	105.1350	1.070	3	105.6726	6.828	16	105.6726	6.828	16	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(SC[6a]OO)(H){1|N<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	103.2690	0.000	1	104.4820	3.456	6	105.6726	6.828	16	105.6726	6.828	16	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(SC[6a]OO)(H){4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	104.7246	1.969	5	104.4820	3.456	6	105.6726	6.828	16	105.6726	6.828	16	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6a]H)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6a]H)(SC[6a]OO)(H){4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	112.6270	0.000	1	112.6270	0.000	1	105.6726	6.828	16	105.6726	6.828	16	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]O[6]HH)(C[6]C[6]C)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]O[6]HH)(C[6]C[6]C)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	102.6500	0.000	1	102.6500	0.000	1	105.6726	6.828	16	105.6726	6.828	16	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:C-3:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(CCO)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(CCO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	107.7130	0.000	1	107.7130	0.000	1	107.7130	0.000	1	107.7130	0.000	1	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:C-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CCHH){1|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	107.9345	1.870	4	107.9345	3.496	4	108.7590	3.729	6	108.7590	3.729	6	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:C-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CC[5]HH)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CC[5]HH){1|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	110.4080	0.000	2	110.4080	0.000	2	108.7590	3.729	6	108.7590	3.729	6	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)(H){2|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	106.4040	0.000	1	106.4040	0.000	1	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)(H){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	105.8970	1.683	9	105.1757	3.888	16	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)(H){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	106.8480	0.000	2	105.1757	3.888	16	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)(H){5|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	103.2084	1.228	5	105.1757	3.888	16	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]FH)(C[6]C[6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]FH)(C[6]C[6]HH)(SC[6a]OO)(H){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	105.8760	0.000	1	105.8760	0.000	1	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]HO)(C[6]O[6]CH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]HO)(C[6]O[6]CH)(SC[6a]OO)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	105.3830	0.380	2	105.3830	0.145	2	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)(H){1|O<1>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	103.6645	1.204	2	103.6645	1.450	2	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]P[6]CH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]P[6]CH)(SC[6a]OO)(H){1|C<4>,1|H<1>,1|O<1>,2|O<2>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	103.6980	0.000	1	103.6980	0.000	1	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]HN)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]HN)(SC[6a]OO)(H){1|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	106.3050	0.000	1	106.3050	0.000	1	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a]OO)(H){1|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	107.9440	0.000	1	107.9440	0.000	1	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]O[6]CH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]O[6]CH)(SC[6a]OO)(H){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6]OO){1|H<1>,2|C<3>}	103.5120	0.000	1	103.5120	0.000	1	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(SC[6a]OO)(H){2|C<3>,2|N<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	107.0050	0.000	1	107.0050	0.000	1	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]N[5]H)(C[6]C[6]HO)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]N[5]H)(C[6]C[6]HO)(SC[6a]OO)(H){2|H<1>,2|O<2>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	109.6600	0.117	2	109.6600	0.014	2	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]HH)(SC[6a]OO)(H){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	108.4080	0.000	1	108.4080	0.000	1	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6]HH)(SC[6a]OO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	109.0560	0.000	1	109.0560	0.000	1	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(SC[6a]OO)(H){1|C<4>,2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	107.5900	0.000	1	107.5900	0.000	1	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SC[6a]OO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	108.3560	0.000	1	108.3560	0.000	1	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(SC[6a]OO)(H){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	105.3510	0.000	1	106.2985	1.796	2	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(SC[6a]OO)(H){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	107.2460	0.000	1	106.2985	1.796	2	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)(SC[6a]OO)(H){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	105.4915	0.889	4	105.4915	0.789	4	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SC[6a]OO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	105.8730	0.000	1	105.8730	0.000	1	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]O[6]SeH)(C[6]C[6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]O[6]SeH)(C[6]C[6]HH)(SC[6a]OO)(H){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	105.8050	0.000	1	105.8050	0.000	1	105.8688	3.844	41	105.8688	3.844	41	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:C-3:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)(CCH)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)(CCH){1|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	106.3290	0.000	1	106.3290	0.000	1	106.3290	0.000	1	106.3290	0.000	1	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:C-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]HH)2(SC[6a]OO)(CCHO)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]HH)2(SC[6a]OO)(CCHO){1|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	108.9080	0.000	1	108.9080	0.000	1	108.9080	0.000	1	108.5366	2.819	13	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)2{2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	108.2867	2.134	8	108.2867	4.555	8	108.5057	3.061	12	108.5366	2.819	13	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	C[6](C[6]C[6]HH)2(SC[6a]OO)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	C[6](C[6]C[6]HH)2(SC[6a]OO)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	109.1280	0.235	2	108.9435	0.214	4	108.5057	3.061	12	108.5366	2.819	13	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	C[6](C[6]C[6]HH)2(SC[6a]OO)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	C[6](C[6]C[6]HH)2(SC[6a]OO)2{1|C<3>,1|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	108.7590	0.670	2	108.9435	0.214	4	108.5057	3.061	12	108.5366	2.819	13	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5,6]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5,6]O)(SC[6a]OO)(H){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	105.0860	0.000	1	105.0860	0.000	1	105.0860	0.000	1	105.0860	0.000	1	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	105.0825	0.158	2	105.9460	1.004	4	105.9460	1.004	4	106.1328	0.927	5	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)(H){2|C<4>,3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	106.8095	0.067	2	105.9460	1.004	4	105.9460	1.004	4	106.1328	0.927	5	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)(H){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	106.8800	0.000	1	106.8800	0.000	1	106.8800	0.000	1	106.1328	0.927	5	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	3:4:4:4:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(SC[6a]OO){1|C<4>,1|F<1>,2|C<3>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	107.0930	0.000	1	107.0023	0.006	3	107.0023	0.006	3	107.0023	0.006	3	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	3:4:4:4:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(SC[6a]OO){1|F<1>,3|C<3>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	106.9570	0.000	2	107.0023	0.006	3	107.0023	0.006	3	107.0023	0.006	3	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	4:2:4:1:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6]-4:O[6]-2:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6]C[6]HH)(O[6]C[6,6])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6]C[6]HH)(O[6]C[6,6])(SC[6a]OO)(H){2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	105.0943	0.157	4	105.0943	0.025	4	105.0943	0.025	4	105.0943	0.025	4	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6,6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]N[5,6]C[6a]C[5])(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]N[5,6]C[6a]C[5])(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	102.8300	0.000	1	102.8300	0.000	1	102.8300	0.000	1	104.7246	4.644	5	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]N[6]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]N[6]O)(SC[6a]OO)(H){1|C<3>,3|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	105.1240	0.000	1	105.1240	0.000	1	105.1240	0.000	1	104.7246	4.644	5	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:S-4:Cl-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[6,6]C[6]Cl)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)(Cl)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[6,6]C[6]Cl)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)(Cl){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	108.2870	0.000	1	108.2870	0.000	1	108.2870	0.000	1	104.7246	4.644	5	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(SC[6a]OO)(H){1|C<3>,3|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	103.7080	0.000	1	103.7080	0.000	1	103.6910	0.001	2	104.7246	4.644	5	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]N[6]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]N[6]O)(SC[6a]OO)(H){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,1|C<4>,1|H<1>}	103.6740	0.000	1	103.6740	0.000	1	103.6910	0.001	2	104.7246	4.644	5	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6]-4:S-4:O[6]-2:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6]C[6]HO)(SC[6a]OO)(O[6]C[6])(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6]C[6]HO)(SC[6a]OO)(O[6]C[6])(H){1|O<2>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	104.7830	0.000	1	104.7830	0.000	1	104.7830	0.000	1	104.7830	0.000	1	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[3x6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[3x6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[3x6]C[3x6]C[6]N[6])(C[6]C[6]CH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[3x6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[3x6]C[3x6]C[6]N[6])(C[6]C[6]CH)(SC[6a]OO)(H){1|C<3>,3|C<4>,6|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	104.7550	0.000	3	104.7550	0.000	3	104.5110	0.238	4	105.3784	2.757	8	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[3x6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[3x6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[3x6]C[3x6]C[6]N[6])(C[6]C[6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[3x6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[3x6]C[3x6]C[6]N[6])(C[6]C[6]HH)(SC[6a]OO)(H){1|C<3>,3|C<4>,6|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	103.7790	0.000	1	103.7790	0.000	1	104.5110	0.238	4	105.3784	2.757	8	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]O[6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]O[6]HH)(SC[6a]OO)(H){1|H<1>,1|O<2>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	104.6670	0.000	1	104.6670	0.000	1	104.4910	0.062	2	105.3784	2.757	8	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]HH)(SC[6a]OO)(H){3|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	104.3150	0.000	1	104.3150	0.000	1	104.4910	0.062	2	105.3784	2.757	8	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HN)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HN)(SC[6a]OO)(H){2|C<4>,2|H<1>,2|O<2>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	108.0005	0.429	2	108.0005	0.184	2	108.0005	0.184	2	105.3784	2.757	8	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	4:4:4:3:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:C-3:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH)(SC[6a]OO)(COO)	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH)(SC[6a]OO)(COO){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	105.5660	0.000	1	105.5660	0.000	1	105.5660	0.000	1	105.5660	0.000	1	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	4:4:4:4:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[5,6]C[6]S)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[5,6]C[6]S)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO)2{2|C<3>,2|O<2>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	107.0380	2.711	2	107.0380	7.350	2	107.0380	7.350	2	108.3173	4.705	4	106.3576	4.688	116	106.5131	4.897	127
952	466	643	0:SP3_SP2_SP3	S	C[6]	C[6a]	4:3:1:1:	4:4:4:4:	3:3:4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6]C[6,6]C[6]S)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)2(SC[6]OO)	S(C[6]C[6,6]C[6]S)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)2{1|O<2>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[6]OO){1|C<3>,2|H<1>}	109.5965	0.469	2	109.5965	0.220	2	109.5965	0.220	2	108.3173	4.705	4	106.3576	4.688	116	106.5131	4.897	127
952	466	727	0:SP3_SP2_SP3	S	C[6]	C[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(SC[5a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(SC[5a]OO)(H){1|C<4>,4|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6]OO){1|H<1>,2|C<3>}	104.9102	0.994	8	104.9102	0.988	8	104.9102	0.988	8	104.9102	0.988	8	104.9102	0.988	8	104.9102	0.988	8
952	466	830	0:SP3_SP-NON_SP3	S	C[6]	F	4:1:1:1:	4:4:4:1:	4:	C[6]-4:F-1:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6]C[6]2H)(F)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(SFOO)(H)	F(SC[6]OO)	S(C[6]C[6]2H)(F)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(SFOO)(H){1|C<4>,1|S<4>,2|H<1>}	F(SC[6]OO)	101.5620	0.000	1	101.5620	0.000	1	101.5620	0.000	1	101.5620	0.000	1	101.5620	0.000	1	101.5620	0.000	1
952	466	856	0:SP3_SP2_SP3	S	C[6]	N[6]	4:3:1:1:	4:4:4:1:	4:4:4:	C[6]-4:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:S-4:	S(C[6]C[6]2H)(N[6]C[6]2)(O)2	C[6](C[6]C[6]HH)2(SN[6]OO)(H)	N[6](C[6]C[6]HH)2(SC[6]OO)	S(C[6]C[6]2H)(N[6]C[6]2)(O)2	C[6](C[6]C[6]HH)2(SN[6]OO)(H){1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2(SC[6]OO){1|O<2>,4|H<1>}	110.4730	0.000	1	110.4730	0.000	1	110.4730	0.000	1	110.4730	0.000	1	110.4730	0.000	1	110.4730	0.000	1
952	466	863	0:SP3_SP2_SP3	S	C[3x6]	O	4:3:1:1:	4:4:4:4:	4:	C[3x6]-4:N-3:O-1:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:S-4:	S-4:	S(C[3x6]C[6,6]3)(NCH)(O)2	C[3x6](C[6,6]C[3x6]HH)3(SNOO)	O(SC[3x6]NO)	S(C[3x6]C[6,6]3)(NCH)(O)2	C[3x6](C[6,6]C[3x6]HH)3(SNOO){3|C<4>,3|H<1>}	O(SC[3x6]NO)	107.4225	1.496	4	107.4225	2.238	4	107.4225	2.238	4	107.4225	2.238	4	107.4225	2.238	4	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6,6]	O	4:3:1:1:	4:3:3:4:	4:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:C[6]-3:S-4:	S-4:	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a]OO)	O(SC[6,6]C[6a]O)	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]C)(SC[6a]OO){1|H<1>,4|C<3>}	O(SC[6,6]C[6a]O)	107.0077	1.159	10	107.0077	1.344	10	107.0077	1.344	10	107.0077	1.344	10	106.8861	2.523	26	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6,6]	O	4:3:1:1:	4:3:4:4:	4:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:C[6]-4:S-4:	S-4:	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	C[6,6](C[6,6]C[6]2H)(C[6]N[6,6]O)(C[6]C[6]HH)(SC[6a]OO)	O(SC[6,6]C[6a]O)	S(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)2	C[6,6](C[6,6]C[6]2H)(C[6]N[6,6]O)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	O(SC[6,6]C[6a]O)	106.0515	3.706	2	106.0515	13.734	2	106.0515	13.734	2	106.0515	13.734	2	106.8861	2.523	26	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6,6]	O	4:3:1:1:	4:4:4:1:	4:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[3x6]-4:C[6,6]-4:S-4:H-1:	S-4:	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)2	C[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[3x6]HO)(SC[6a]OO)(H)	O(SC[6,6]C[6a]O)	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)2	C[6,6](C[3x6]C[6,6]O[6,6]H)(C[6,6]C[3x6]HO)(SC[6a]OO)(H){1|C<4>,2|H<1>,2|O<2>}	O(SC[6,6]C[6a]O)	108.5740	2.469	2	108.5740	6.097	2	108.5740	6.097	2	106.6888	2.401	10	106.8861	2.523	26	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6,6]	O	4:3:1:1:	4:4:4:1:	4:	C[6,6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6,6]-4:S-4:H-1:	S-4:	S(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)2	C[6,6](C[6,6]C[6,6a]2H)(C[6,6]C[6]O[6]H)(SC[6a]OO)(H)	O(SC[6,6]C[6a]O)	S(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)2	C[6,6](C[6,6]C[6,6a]2H)(C[6,6]C[6]O[6]H)(SC[6a]OO)(H){2|H<1>,4|C<3>}	O(SC[6,6]C[6a]O)	106.2175	0.973	8	106.2175	0.947	8	106.2175	0.947	8	106.6888	2.401	10	106.8861	2.523	26	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6,6]	O	4:4:1:1:	4:3:4:4:	4:	C[6,6]-4:C-4:O-1:O-1:	C[6,6]-4:C[6]-3:C[6]-4:S-4:	S-4:	S(C[6,6]C[6,6]C[6]2)(CCHH)(O)2	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]CO)(SCOO)	O(SC[6,6]CO)	S(C[6,6]C[6,6]C[6]2)(CCHH)(O)2	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6,6a]O)(C[6]C[6]CO)(SCOO){2|H<1>,4|C<3>}	O(SC[6,6]CO)	106.1990	0.888	2	106.1990	0.789	2	106.1990	0.789	2	106.1990	0.789	2	106.8861	2.523	26	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6,6]	O	4:4:1:1:	4:4:4:1:	4:	C[6,6]-4:C-4:O-1:O-1:	C[6,6]-4:C[6,6]-4:S-4:H-1:	S-4:	S(C[6,6]C[6,6]2H)(CH3)(O)2	C[6,6](C[6,6]C[6,6a]2H)(C[6,6]C[6]O[6]H)(SCOO)(H)	O(SC[6,6]CO)	S(C[6,6]C[6,6]2H)(CH3)(O)2	C[6,6](C[6,6]C[6,6a]2H)(C[6,6]C[6]O[6]H)(SCOO)(H){2|H<1>,4|C<3>}	O(SC[6,6]CO)	108.7865	2.177	2	108.7865	4.740	2	108.7865	4.740	2	108.7865	4.740	2	106.8861	2.523	26	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	3:3:4:4:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-3:C[6]-3:S-4:C-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]H)2(SC[6a]OO)(CH3)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]H)2(SC[6a]OO)(CH3){1|C<3>,2|C<4>}	O(SC[6a]C[6]O)	107.1225	0.462	2	107.1225	0.213	2	107.1225	0.213	2	107.1225	0.213	2	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-3:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(SC[6a]OO)(H){1|C<4>,3|C<3>}	O(SC[6a]C[6]O)	106.9490	1.877	2	106.9490	3.522	2	106.4843	1.028	8	106.4843	1.028	8	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-3:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]O)(C[6]O[6]CH)(SC[6a]OO)(H){2|C<3>}	O(SC[6a]C[6]O)	106.3293	0.787	6	106.3293	0.620	6	106.4843	1.028	8	106.4843	1.028	8	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	3:4:4:4:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-3:C[6]-4:S-4:C-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(SC[6a]OO)(CCHH)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(SC[6a]OO)(CCHH){2|C<3>}	O(SC[6a]C[6]O)	106.2920	0.348	2	106.2920	0.121	2	106.2920	0.121	2	106.2920	0.121	2	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO)(H){1|C<4>,1|O<2>,2|H<1>}	O(SC[6a]C[6]O)	107.7370	0.190	2	107.7370	0.036	2	107.4456	1.556	31	107.4456	1.556	31	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)(H){1|C<4>,3|C<3>}	O(SC[6a]C[6]O)	108.2090	1.039	2	108.0927	1.762	4	107.4456	1.556	31	107.4456	1.556	31	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)(H){1|C<4>,3|H<1>}	O(SC[6a]C[6]O)	107.9765	2.037	2	108.0927	1.762	4	107.4456	1.556	31	107.4456	1.556	31	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(SC[6a]C[6]O)	106.5020	2.024	2	107.1292	2.481	4	107.4456	1.556	31	107.4456	1.556	31	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(H){2|C<4>,2|H<1>}	O(SC[6a]C[6]O)	107.7565	1.331	2	107.1292	2.481	4	107.4456	1.556	31	107.4456	1.556	31	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO)(H){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]C[6]O)	107.5940	1.632	2	107.6245	1.219	6	107.4456	1.556	31	107.4456	1.556	31	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO)(H){3|C<3>,3|H<1>}	O(SC[6a]C[6]O)	107.6398	1.069	4	107.6245	1.219	6	107.4456	1.556	31	107.4456	1.556	31	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(SC[6a]OO)(H){1|N<2>,3|C<3>}	O(SC[6a]C[6]O)	107.2135	0.894	2	107.1768	0.989	11	107.4456	1.556	31	107.4456	1.556	31	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(SC[6a]OO)(H){4|C<3>}	O(SC[6a]C[6]O)	107.1687	1.066	9	107.1768	0.989	11	107.4456	1.556	31	107.4456	1.556	31	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6a]H)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6a]H)(SC[6a]OO)(H){4|C<3>}	O(SC[6a]C[6]O)	106.3360	0.208	2	106.3360	0.043	2	107.4456	1.556	31	107.4456	1.556	31	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]O[6]HH)(C[6]C[6]C)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]O[6]HH)(C[6]C[6]C)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]C[6]O)	108.5440	3.128	2	108.5440	9.786	2	107.4456	1.556	31	107.4456	1.556	31	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:3:4:3:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:C-3:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(CCO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(CCO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(SC[6a]C[6]O)	106.5995	0.153	2	106.5995	0.024	2	106.5995	0.024	2	106.5995	0.024	2	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:3:4:4:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:C-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CCHH)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CCHH){1|C<4>,4|H<1>}	O(SC[6a]C[6]O)	107.7510	1.084	8	107.7510	1.174	8	107.4857	1.096	12	107.4857	1.096	12	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:3:4:4:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:C-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CC[5]HH)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)(CC[5]HH){1|C<4>,4|H<1>}	O(SC[6a]C[6]O)	106.9550	0.845	4	106.9550	0.714	4	107.4857	1.096	12	107.4857	1.096	12	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[5a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(SC[5a]OO)(H)	O(SC[5a]C[6]O)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(SC[5a]OO)(H){1|C<4>,4|H<1>}	O(SC[5a]C[6]O)	108.2786	0.714	16	108.2786	0.510	16	108.2786	0.510	16	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)(H){2|C<4>,4|C<3>}	O(SC[6a]C[6]O)	108.3390	1.448	2	108.3390	2.097	2	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)(H){1|C<4>,1|H<1>,4|C<3>}	O(SC[6a]C[6]O)	107.8474	1.367	18	108.0391	2.033	32	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)(H){2|H<1>,4|C<3>}	O(SC[6a]C[6]O)	107.8775	1.384	4	108.0391	2.033	32	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)(H){5|C<3>}	O(SC[6a]C[6]O)	108.4486	1.600	10	108.0391	2.033	32	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]FH)(C[6]C[6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]FH)(C[6]C[6]HH)(SC[6a]OO)(H){2|C<3>,2|H<1>}	O(SC[6a]C[6]O)	107.6910	0.305	2	107.6910	0.093	2	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]HO)(C[6]O[6]CH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6,6a]HO)(C[6]O[6]CH)(SC[6a]OO)(H){2|C<3>}	O(SC[6a]C[6]O)	108.3635	1.171	4	108.3635	1.372	4	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)(H){1|O<1>,1|O<2>,2|H<1>}	O(SC[6a]C[6]O)	108.0692	0.949	4	108.0692	0.900	4	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]P[6]CH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]P[6]CH)(SC[6a]OO)(H){1|C<4>,1|H<1>,1|O<1>,2|O<2>}	O(SC[6a]C[6]O)	108.8815	1.460	2	108.8815	2.132	2	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]HN)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]HN)(SC[6a]OO)(H){1|C<4>,4|H<1>}	O(SC[6a]C[6]O)	108.8520	3.820	2	108.8520	14.591	2	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a]OO)(H){1|C<4>,4|H<1>}	O(SC[6a]C[6]O)	107.8775	1.180	2	107.8775	1.393	2	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]O[6]CH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]O[6]CH)(SC[6a]OO)(H){1|C<4>,2|H<1>}	O(SC[6a]C[6]O)	108.6130	1.563	2	108.6130	2.442	2	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(SC[6a]OO)(H){2|C<3>,2|N<3>}	O(SC[6a]C[6]O)	105.4620	0.014	2	105.4620	0.000	2	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]N[5]H)(C[6]C[6]HO)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6]N[5]H)(C[6]C[6]HO)(SC[6a]OO)(H){2|H<1>,2|O<2>,3|C<4>}	O(SC[6a]C[6]O)	107.2218	2.428	4	107.2218	5.895	4	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]HH)(SC[6a]OO)(H){1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]C[6]O)	106.5505	1.330	2	106.5505	1.769	2	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6]HH)(SC[6a]OO)(H){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]C[6]O)	107.2025	2.942	2	107.2025	8.657	2	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(SC[6a]OO)(H){1|C<4>,2|C<3>,4|H<1>}	O(SC[6a]C[6]O)	108.1575	5.505	2	108.1575	30.303	2	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SC[6a]OO)(H){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]C[6]O)	107.0420	0.615	2	107.0420	0.378	2	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(SC[6a]OO)(H){1|C<4>,2|H<1>,3|C<3>}	O(SC[6a]C[6]O)	108.4075	1.800	2	107.9565	2.408	4	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(SC[6a]OO)(H){1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]C[6]O)	107.5055	1.781	2	107.9565	2.408	4	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)(SC[6a]OO)(H){1|H<1>,2|C<3>,2|C<4>}	O(SC[6a]C[6]O)	108.5254	2.941	8	108.5254	8.652	8	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SC[6a]OO)(H){1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]C[6]O)	108.4080	3.684	2	108.4080	13.572	2	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]O[6]SeH)(C[6]C[6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2H)(O)2	C[6](C[6]O[6]SeH)(C[6]C[6]HH)(SC[6a]OO)(H){1|C<4>,2|H<1>}	O(SC[6a]C[6]O)	107.7640	2.427	2	107.7640	5.889	2	107.9705	3.317	82	108.0208	2.862	98	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:3:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:C-3:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)(CCH)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)(CCH){1|C<3>,3|H<1>}	O(SC[6a]C[6]O)	107.1510	0.837	2	107.1510	0.701	2	107.1510	0.701	2	107.1510	0.701	2	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:C-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]HH)2(SC[6a]OO)(CCHO)	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2C)(O)2	C[6](C[6]C[6]HH)2(SC[6a]OO)(CCHO){1|C<4>,4|H<1>}	O(SC[6a]C[6]O)	107.9005	1.186	2	107.9005	1.406	2	107.9005	1.406	2	106.7881	2.961	26	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)2	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)2{2|C<3>,2|H<1>}	O(SC[6a]C[6]O)	106.7124	1.817	16	106.7124	3.303	16	106.6954	3.040	24	106.7881	2.961	26	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	C[6](C[6]C[6]HH)2(SC[6a]OO)2	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	C[6](C[6]C[6]HH)2(SC[6a]OO)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(SC[6a]C[6]O)	106.4755	1.540	4	106.6614	2.910	8	106.6954	3.040	24	106.7881	2.961	26	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:S-4:	S-4:	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	C[6](C[6]C[6]HH)2(SC[6a]OO)2	O(SC[6a]C[6]O)	S(C[6a]C[6a]2)(C[6]C[6]2S)(O)2	C[6](C[6]C[6]HH)2(SC[6a]OO)2{1|C<3>,1|C<4>,3|H<1>}	O(SC[6a]C[6]O)	106.8473	2.080	4	106.6614	2.910	8	106.6954	3.040	24	106.7881	2.961	26	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:1:1:1:	4:4:4:1:	4:	C[6]-4:F-1:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6]C[6]2H)(F)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(SFOO)(H)	O(SC[6]FO)	S(C[6]C[6]2H)(F)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(SFOO)(H){1|C<4>,1|S<4>,2|H<1>}	O(SC[6]FO)	110.2535	3.065	2	110.2535	9.396	2	110.2535	9.396	2	110.2535	9.396	2	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	3:3:4:1:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-3:S-4:H-1:	S-4:	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5,6]O)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5,6]O)(SC[6a]OO)(H){1|H<1>,2|C<3>,2|C<4>}	O(SC[6a]C[6]O)	107.7225	0.344	2	107.7225	0.119	2	107.7225	0.119	2	107.7225	0.119	2	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	3:4:4:1:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-4:S-4:H-1:	S-4:	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	O(SC[6a]C[6]O)	107.9557	0.791	4	107.7263	0.354	8	107.7263	0.354	8	107.8071	1.380	10	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	3:4:4:1:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-4:S-4:H-1:	S-4:	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(SC[6a]OO)(H){2|C<4>,3|H<1>,4|C<3>}	O(SC[6a]C[6]O)	107.4968	0.243	4	107.7263	0.354	8	107.7263	0.354	8	107.8071	1.380	10	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	3:4:4:1:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[6]-4:S-4:H-1:	S-4:	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)(H){1|N<3>,2|H<1>,3|C<3>}	O(SC[6a]C[6]O)	108.1305	3.112	2	108.1305	9.684	2	108.1305	9.684	2	107.8071	1.380	10	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	3:4:4:4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6]-4:C[6]-4:S-4:	S-4:	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(SC[6a]OO){1|C<4>,1|F<1>,2|C<3>,5|H<1>}	O(SC[6a]C[6]O)	107.7305	0.064	2	107.4402	0.247	6	107.4402	0.247	6	107.4402	0.247	6	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	3:4:4:4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6]-4:C[6]-4:S-4:	S-4:	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(SC[6a]OO)	O(SC[6a]C[6]O)	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(SC[6a]OO){1|F<1>,3|C<3>,5|H<1>}	O(SC[6a]C[6]O)	107.2950	0.570	4	107.4402	0.247	6	107.4402	0.247	6	107.4402	0.247	6	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:2:4:1:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6]-4:O[6]-2:S-4:H-1:	S-4:	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6]C[6]HH)(O[6]C[6,6])(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6]C[6]HH)(O[6]C[6,6])(SC[6a]OO)(H){2|C<4>,3|H<1>}	O(SC[6a]C[6]O)	108.0570	2.016	8	108.0570	4.063	8	108.0570	4.063	8	108.0570	4.063	8	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:3:4:1:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6,6a]-3:S-4:H-1:	S-4:	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]N[5,6]C[6a]C[5])(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]N[5,6]C[6a]C[5])(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	O(SC[6a]C[6]O)	108.5395	0.609	2	108.5395	0.371	2	108.5395	0.371	2	107.2796	2.373	10	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:3:4:1:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]N[6]O)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]N[6]O)(SC[6a]OO)(H){1|C<3>,3|C<4>,3|H<1>}	O(SC[6a]C[6]O)	107.2525	1.019	2	107.2525	1.038	2	107.2525	1.038	2	107.2796	2.373	10	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:3:4:1:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:S-4:Cl-1:	S-4:	S(C[6]C[6,6]C[6]Cl)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)(Cl)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6]Cl)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)(Cl){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	O(SC[6a]C[6]O)	105.4660	1.369	2	105.4660	1.874	2	105.4660	1.874	2	107.2796	2.373	10	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:3:4:1:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(SC[6a]OO)(H){1|C<3>,3|C<4>,3|H<1>}	O(SC[6a]C[6]O)	107.5310	2.203	2	107.5310	4.855	2	107.5700	2.660	4	107.2796	2.373	10	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:3:4:1:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]N[6]O)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]N[6]O)(SC[6a]OO)(H){1|C<4>,2|C<3>,3|H<1>}	O(SC[6a]C[6]O)	107.6090	1.766	2	107.6090	3.120	2	107.5700	2.660	4	107.2796	2.373	10	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:4:2:1:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6]-4:S-4:O[6]-2:H-1:	S-4:	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6]C[6]HO)(SC[6a]OO)(O[6]C[6])(H)	O(SC[6a]C[6]O)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6]C[6]HO)(SC[6a]OO)(O[6]C[6])(H){1|O<2>,2|C<4>,2|H<1>}	O(SC[6a]C[6]O)	107.6510	1.717	2	107.6510	2.948	2	107.6510	2.948	2	107.6510	2.948	2	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:4:4:1:	4:	C[6]-4:C-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6]C[6]2H)(CCH)(O)2	C[6](C[6]C[6]HH)2(SCOO)(H)	O(SC[6]CO)	S(C[6]C[6]2H)(CCH)(O)2	C[6](C[6]C[6]HH)2(SCOO)(H){1|C<4>,4|H<1>}	O(SC[6]CO)	107.7587	1.712	4	107.7587	2.930	4	107.7587	2.930	4	108.4455	1.738	24	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:4:4:1:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[3x6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6]C[3x6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[3x6]C[3x6]C[6]N[6])(C[6]C[6]CH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6]C[3x6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[3x6]C[3x6]C[6]N[6])(C[6]C[6]CH)(SC[6a]OO)(H){1|C<3>,3|C<4>,6|H<1>}	O(SC[6a]C[6]O)	109.6620	0.045	6	109.6620	0.002	6	109.6301	0.036	8	108.4455	1.738	24	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:4:4:1:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[3x6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6]C[3x6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[3x6]C[3x6]C[6]N[6])(C[6]C[6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6]C[3x6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[3x6]C[3x6]C[6]N[6])(C[6]C[6]HH)(SC[6a]OO)(H){1|C<3>,3|C<4>,6|H<1>}	O(SC[6a]C[6]O)	109.5345	0.465	2	109.5345	0.216	2	109.6301	0.036	8	108.4455	1.738	24	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:4:4:1:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]O[6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]O[6]HH)(SC[6a]OO)(H){1|H<1>,1|O<2>,3|C<4>}	O(SC[6a]C[6]O)	107.9890	1.237	2	107.9890	1.531	2	108.4903	1.164	4	108.4455	1.738	24	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:4:4:1:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]HH)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]HH)(SC[6a]OO)(H){3|C<4>,5|H<1>}	O(SC[6a]C[6]O)	108.9915	0.978	2	108.9915	0.956	2	108.4903	1.164	4	108.4455	1.738	24	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:4:4:1:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HN)(SC[6a]OO)(H)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HN)(SC[6a]OO)(H){2|C<4>,2|H<1>,2|O<2>}	O(SC[6a]C[6]O)	107.7930	1.013	4	107.7930	1.026	4	107.7930	1.026	4	108.4455	1.738	24	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:4:4:1:	4:	C[6]-4:N-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6]C[6]2H)(NCH)(O)2	C[6](C[6]C[6]HH)2(SNOO)(H)	O(SC[6]NO)	S(C[6]C[6]2H)(NCH)(O)2	C[6](C[6]C[6]HH)2(SNOO)(H){1|O<2>,4|H<1>}	O(SC[6]NO)	107.9440	1.773	2	107.9440	3.145	2	107.9440	3.145	2	108.4455	1.738	24	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:4:4:1:	4:	C[6]-4:N[6]-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6]C[6]2H)(N[6]C[6]2)(O)2	C[6](C[6]C[6]HH)2(SN[6]OO)(H)	O(SC[6]N[6]O)	S(C[6]C[6]2H)(N[6]C[6]2)(O)2	C[6](C[6]C[6]HH)2(SN[6]OO)(H){1|C<4>,4|H<1>}	O(SC[6]N[6]O)	106.7975	0.682	2	106.7975	0.466	2	106.7975	0.466	2	108.4455	1.738	24	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:4:4:3:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:C-3:	S-4:	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH)(SC[6a]OO)(COO)	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH)(SC[6a]OO)(COO){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	O(SC[6a]C[6]O)	108.0595	3.178	2	108.0595	10.103	2	108.0595	10.103	2	108.0595	10.103	2	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:4:4:4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S-4:S-4:	S-4:	S(C[6]C[5,6]C[6]S)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO)2	O(SC[6a]C[6]O)	S(C[6]C[5,6]C[6]S)(C[6a]C[6a]2)(O)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO)2{2|C<3>,2|O<2>,3|H<1>}	O(SC[6a]C[6]O)	107.2302	1.818	4	107.2302	3.304	4	107.2302	3.304	4	107.0735	4.135	8	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:3:1:1:	4:4:4:4:	4:	C[6]-4:C[6a]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S-4:S-4:	S-4:	S(C[6]C[6,6]C[6]S)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)2	O(SC[6a]C[6]O)	S(C[6]C[6,6]C[6]S)(C[6a]C[6a]2)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)2{1|O<2>,2|H<1>,4|C<3>}	O(SC[6a]C[6]O)	106.9167	2.506	4	106.9167	6.280	4	106.9167	6.280	4	107.0735	4.135	8	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:4:1:1:	3:3:4:4:	4:	C[6]-4:C-4:O-1:O-1:	C[6]-3:C[6]-3:C-4:S-4:	S-4:	S(C[6]C[6]2C)(CH3)(O)2	C[6](C[6]N[6]O)2(CHSS)(SCOO)	O(SC[6]CO)	S(C[6]C[6]2C)(CH3)(O)2	C[6](C[6]N[6]O)2(CHSS)(SCOO){1|C<3>,2|C<4>}	O(SC[6]CO)	105.6475	2.470	2	105.6475	6.101	2	105.6475	6.101	2	105.6475	6.101	2	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:4:1:1:	4:3:4:1:	4:	C[6]-4:C-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]BrC)(C[6]C[6]H)(SCOO)(H)	O(SC[6]CO)	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]BrC)(C[6]C[6]H)(SCOO)(H){1|C<4>,3|H<1>}	O(SC[6]CO)	108.1063	1.256	4	108.1063	1.577	4	108.5236	1.872	22	108.5236	1.872	22	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:4:1:1:	4:3:4:1:	4:	C[6]-4:C-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]CC)(C[6]C[6]H)(SCOO)(H)	O(SC[6]CO)	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]CC)(C[6]C[6]H)(SCOO)(H){1|C<4>,3|H<1>}	O(SC[6]CO)	108.7204	1.605	12	108.7204	2.577	12	108.5236	1.872	22	108.5236	1.872	22	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:4:1:1:	4:3:4:1:	4:	C[6]-4:C-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]H)(SCOO)(H)	O(SC[6]CO)	S(C[6]C[6]2H)(CCHH)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]H)(SCOO)(H){1|C<4>,3|H<1>}	O(SC[6]CO)	108.5445	0.493	2	108.5445	0.243	2	108.5236	1.872	22	108.5236	1.872	22	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:4:1:1:	4:3:4:1:	4:	C[6]-4:C-4:O-1:O-1:	C[6]-4:C[6]-3:S-4:H-1:	S-4:	S(C[6]C[6]2H)(CC[6a]HH)(O)2	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(SCOO)(H)	O(SC[6]CO)	S(C[6]C[6]2H)(CC[6a]HH)(O)2	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(SCOO)(H){1|C<4>,2|C<3>}	O(SC[6]CO)	108.3402	1.253	4	108.3402	1.569	4	108.5236	1.872	22	108.5236	1.872	22	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:4:1:1:	4:3:4:4:	4:	C[6]-4:C-4:O-1:O-1:	C[6]-4:C[6]-3:C-4:S-4:	S-4:	S(C[6]C[6]2C)(CC[6a]HH)(O)2	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(CCHH)(SCOO)	O(SC[6]CO)	S(C[6]C[6]2C)(CC[6a]HH)(O)2	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(CCHH)(SCOO){1|C<4>,2|C<3>}	O(SC[6]CO)	107.5060	1.283	2	107.5060	1.645	2	107.5060	1.645	2	107.5060	1.645	2	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:4:1:1:	4:4:4:1:	4:	C[6]-4:C-4:O-1:O-1:	C[3,6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6]C[3,6]C[6]H)(CCHH)(O)2	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]CC)(SCOO)(H)	O(SC[6]CO)	S(C[6]C[3,6]C[6]H)(CCHH)(O)2	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6]CC)(SCOO)(H){1|C<4>,3|H<1>}	O(SC[6]CO)	108.1735	0.680	2	108.1735	0.462	2	108.1735	0.462	2	108.5440	0.932	4	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:4:1:1:	4:4:4:1:	4:	C[6]-4:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6]C[6]2H)(CH3)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SCOO)(H)	O(SC[6]CO)	S(C[6]C[6]2H)(CH3)(O)2	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SCOO)(H){1|C<4>,1|H<1>,4|C<3>}	O(SC[6]CO)	108.9145	1.336	2	108.9145	1.784	2	108.9145	1.784	2	108.5440	0.932	4	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:4:1:1:	4:4:4:4:	4:	C[6]-4:C-4:O-1:O-1:	C[6]-4:C[6]-4:S-4:S-4:	S-4:	S(C[6]C[6]2S)(CF3)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO)2	O(SC[6]CO)	S(C[6]C[6]2S)(CF3)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO)2{1|C<3>,3|H<1>}	O(SC[6]CO)	108.6905	1.838	4	108.6905	3.377	4	108.6905	3.377	4	108.6905	3.377	4	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:4:2:1:	4:2:4:1:	4:	C[6]-4:C[6]-4:N-2:O-1:	C[6]-4:O[6]-2:S-4:H-1:	S-4:	S(C[6]C[6]O[6]H)(C[6]C[6]2H)(NH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6]NO)(H)	O(SC[6]2N)	S(C[6]C[6]O[6]H)(C[6]C[6]2H)(NH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6]NO)(H){1|O<2>,2|C<4>,2|H<1>}	O(SC[6]2N)	104.3530	0.000	1	104.3530	0.000	1	104.3530	0.000	1	104.3530	0.000	1	107.7604	2.636	293	107.6858	2.665	323
952	466	863	0:SP3_SP2_SP3	S	C[6]	O	4:4:2:1:	4:4:4:1:	4:	C[6]-4:C[6]-4:N-2:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:	S(C[6]C[6]O[6]H)(C[6]C[6]2H)(NH)(O)	C[6](C[6]C[6]HH)2(SC[6]NO)(H)	O(SC[6]2N)	S(C[6]C[6]O[6]H)(C[6]C[6]2H)(NH)(O)	C[6](C[6]C[6]HH)2(SC[6]NO)(H){1|C<4>,4|H<1>}	O(SC[6]2N)	110.6920	0.000	1	110.6920	0.000	1	110.6920	0.000	1	110.6920	0.000	1	107.7604	2.636	293	107.6858	2.665	323
952	466	930	0:SP3_SP2_SP3	S	C[6]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[6]-4:C-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:C-3:H-1:	S(C[6]C[6]2H)(CCH)(O)2	C[6](C[6]C[6]HH)2(SCOO)(H)	C(SC[6]OO)(CC[6a]N)(H)	S(C[6]C[6]2H)(CCH)(O)2	C[6](C[6]C[6]HH)2(SCOO)(H){1|C<4>,4|H<1>}	C(SC[6]OO)(CC[6a]N)(H)	105.7965	0.575	2	105.7965	0.330	2	105.7965	0.330	2	105.7965	0.330	2	105.7965	0.330	2	105.7965	0.330	2
952	466	941	0:SP3_SP2_SP3	S	C[6]	N	4:4:2:1:	4:2:4:1:	4:1:	C[6]-4:C[6]-4:N-2:O-1:	C[6]-4:O[6]-2:S-4:H-1:	S-4:H-1:	S(C[6]C[6]O[6]H)(C[6]C[6]2H)(NH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6]NO)(H)	N(SC[6]2O)(H)	S(C[6]C[6]O[6]H)(C[6]C[6]2H)(NH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6]NO)(H){1|O<2>,2|C<4>,2|H<1>}	N(SC[6]2O)(H)	112.0440	0.000	1	112.0440	0.000	1	112.0440	0.000	1	112.0440	0.000	1	108.0535	31.848	2	108.0535	31.848	2
952	466	941	0:SP3_SP2_SP3	S	C[6]	N	4:4:2:1:	4:4:4:1:	4:1:	C[6]-4:C[6]-4:N-2:O-1:	C[6]-4:C[6]-4:S-4:H-1:	S-4:H-1:	S(C[6]C[6]O[6]H)(C[6]C[6]2H)(NH)(O)	C[6](C[6]C[6]HH)2(SC[6]NO)(H)	N(SC[6]2O)(H)	S(C[6]C[6]O[6]H)(C[6]C[6]2H)(NH)(O)	C[6](C[6]C[6]HH)2(SC[6]NO)(H){1|C<4>,4|H<1>}	N(SC[6]2O)(H)	104.0630	0.000	1	104.0630	0.000	1	104.0630	0.000	1	104.0630	0.000	1	108.0535	31.848	2	108.0535	31.848	2
952	466	956	0:SP3_SP3_SP3	S	C[3x6]	N	4:3:1:1:	4:4:4:4:	4:4:1:	C[3x6]-4:N-3:O-1:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:S-4:	S-4:C-4:H-1:	S(C[3x6]C[6,6]3)(NCH)(O)2	C[3x6](C[6,6]C[3x6]HH)3(SNOO)	N(SC[3x6]OO)(CC3)(H)	S(C[3x6]C[6,6]3)(NCH)(O)2	C[3x6](C[6,6]C[3x6]HH)3(SNOO){3|C<4>,3|H<1>}	N(SC[3x6]OO)(CC3)(H)	106.1050	0.000	1	106.1050	0.000	1	107.2250	2.509	2	107.2250	2.509	2	107.2250	2.509	2	107.4527	1.410	3
952	466	956	0:SP3_SP3_SP3	S	C[3x6]	N	4:3:1:1:	4:4:4:4:	4:4:1:	C[3x6]-4:N-3:O-1:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:S-4:	S-4:C-4:H-1:	S(C[3x6]C[6,6]3)(NCH)(O)2	C[3x6](C[6,6]C[3x6]HH)3(SNOO)	N(SC[3x6]OO)(CC[6a]HH)(H)	S(C[3x6]C[6,6]3)(NCH)(O)2	C[3x6](C[6,6]C[3x6]HH)3(SNOO){3|C<4>,3|H<1>}	N(SC[3x6]OO)(CC[6a]HH)(H)	108.3450	0.000	1	108.3450	0.000	1	107.2250	2.509	2	107.2250	2.509	2	107.2250	2.509	2	107.4527	1.410	3
952	466	956	0:SP3_SP3_SP3	S	C[6]	N	4:3:1:1:	4:4:4:1:	4:4:1:	C[6]-4:N-3:O-1:O-1:	C[6]-4:C[6]-4:S-4:H-1:	C-4:S-4:H-1:	S(C[6]C[6]2H)(NCH)(O)2	C[6](C[6]C[6]HH)2(SNOO)(H)	N(CC[6a]HH)(SC[6]OO)(H)	S(C[6]C[6]2H)(NCH)(O)2	C[6](C[6]C[6]HH)2(SNOO)(H){1|O<2>,4|H<1>}	N(CC[6a]HH)(SC[6]OO)(H)	107.9080	0.000	1	107.9080	0.000	1	107.9080	0.000	1	107.9080	0.000	1	107.9080	0.000	1	107.4527	1.410	3
952	474	490	0:SP3_SP3_SP3	S	C[5,5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5,5]-4:C-4:O-1:O-1:	C[5,5]-4:C[5]-3:S[5]-4:S-4:	S-4:H-1:H-1:H-1:	S(C[5,5]C[5,5]C[5]S[5])(CH3)(O)2	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]N[5])(S[5]N[5]OO)(SCOO)	C(SC[5,5]OO)(H)3	S(C[5,5]C[5,5]C[5]S[5])(CH3)(O)2	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]N[5])(S[5]N[5]OO)(SCOO){1|N<3>,4|C<3>}	C(SC[5,5]OO)(H)3	111.2390	0.000	1	111.2390	0.000	1	111.2390	0.000	1	111.2390	0.000	1	111.2390	0.000	1	104.8655	6.472	15
952	474	490	0:SP3_SP3_SP3	S	C[5,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[5,6]-4:C-4:O-1:O-1:	C[5,6]-4:C[5]-4:C[6]-3:S-4:	S-4:C-4:H-1:H-1:	S(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)2	C[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]H)(SCOO)	C(SC[5,6]OO)(CH3)(H)2	S(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)2	C[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]H)(SCOO){2|C<3>,2|C<4>,6|H<1>}	C(SC[5,6]OO)(CH3)(H)2	106.6600	0.000	1	106.6600	0.000	1	106.6600	0.000	1	106.6600	0.000	1	103.5932	5.428	5	104.8655	6.472	15
952	474	490	0:SP3_SP3_SP3	S	C[5,6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C-4:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:S-4:H-1:	S-4:Cl-1:H-1:H-1:	S(C[5,6]C[5,5,6]C[5,6]H)(CClHH)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(SCOO)(H)	C(SC[5,6]OO)(Cl)(H)2	S(C[5,6]C[5,5,6]C[5,6]H)(CClHH)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(SCOO)(H){1|C<3>,4|H<1>}	C(SC[5,6]OO)(Cl)(H)2	102.8265	1.822	4	102.8265	3.319	4	102.8265	3.319	4	102.8265	3.319	4	103.5932	5.428	5	104.8655	6.472	15
952	474	490	0:SP3_SP3_SP3	S	C[5]	C	4:4:1:1:	3:2:4:1:	4:3:1:1:	C[5]-4:C-4:O-1:O-1:	C[5]-3:O[5]-2:S-4:H-1:	S-4:C-3:H-1:H-1:	S(C[5]C[5]O[5]H)(CCHH)(O)2	C[5](C[5]C[5]Br)(O[5]C[5])(SCOO)(H)	C(SC[5]OO)(COO)(H)2	S(C[5]C[5]O[5]H)(CCHH)(O)2	C[5](C[5]C[5]Br)(O[5]C[5])(SCOO)(H){1|Br<1>,1|O<1>}	C(SC[5]OO)(COO)(H)2	105.7750	0.000	1	105.7750	0.000	1	104.1940	1.746	4	104.1940	1.746	4	104.8641	2.522	9	104.8655	6.472	15
952	474	490	0:SP3_SP3_SP3	S	C[5]	C	4:4:1:1:	3:2:4:1:	4:3:1:1:	C[5]-4:C-4:O-1:O-1:	C[5]-3:O[5]-2:S-4:H-1:	S-4:C-3:H-1:H-1:	S(C[5]C[5]O[5]H)(CCHH)(O)2	C[5](C[5]C[5]Cl)(O[5]C[5])(SCOO)(H)	C(SC[5]OO)(COO)(H)2	S(C[5]C[5]O[5]H)(CCHH)(O)2	C[5](C[5]C[5]Cl)(O[5]C[5])(SCOO)(H){1|Cl<1>,1|O<1>}	C(SC[5]OO)(COO)(H)2	103.6670	0.976	3	103.6670	0.953	3	104.1940	1.746	4	104.1940	1.746	4	104.8641	2.522	9	104.8655	6.472	15
952	474	490	0:SP3_SP3_SP3	S	C[5]	C	4:4:1:1:	3:3:2:4:	3:4:1:1:	C[5]-4:C-4:O-1:O-1:	C[6a]-3:C[5]-3:S[5]-2:S-4:	C[6a]-3:S-4:H-1:H-1:	S(C[5]C[6a]C[5]S[5])(CC[6a]HH)(O)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(S[5]C[5])(SCOO)	C(C[6a]C[6a]2)(SC[5]OO)(H)2	S(C[5]C[6a]C[5]S[5])(CC[6a]HH)(O)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(S[5]C[5])(SCOO){1|O<1>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(SC[5]OO)(H)2	104.3710	0.000	1	104.3710	0.000	1	104.3710	0.000	1	104.3710	0.000	1	104.8641	2.522	9	104.8655	6.472	15
952	474	490	0:SP3_SP3_SP3	S	C[5]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5]-4:C-4:O-1:O-1:	C[5]-3:C[5]-3:C[6a]-3:S-4:	S-4:H-1:H-1:H-1:	S(C[5]C[6a]C[5]2)(CH3)(O)2	C[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)(SCOO)	C(SC[5]OO)(H)3	S(C[5]C[6a]C[5]2)(CH3)(O)2	C[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)(SCOO){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C(SC[5]OO)(H)3	104.7650	0.000	1	104.7650	0.000	1	104.7650	0.000	1	104.7650	0.000	1	104.8641	2.522	9	104.8655	6.472	15
952	474	490	0:SP3_SP3_SP3	S	C[5]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:H-1:	S-4:H-1:H-1:H-1:	S(C[5]C[5,6a]C[5]H)(CH3)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(SCOO)(H)	C(SC[5]OO)(H)3	S(C[5]C[5,6a]C[5]H)(CH3)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(SCOO)(H){1|C<4>,3|C<3>}	C(SC[5]OO)(H)3	108.4120	0.000	1	108.4120	0.000	1	108.4120	0.000	1	108.4120	0.000	1	104.8641	2.522	9	104.8655	6.472	15
952	474	490	0:SP3_SP3_SP3	S	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	S-4:H-1:H-1:H-1:	S(C[5]C[5]2H)(CH3)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(SCOO)(H)	C(SC[5]OO)(H)3	S(C[5]C[5]2H)(CH3)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(SCOO)(H){2|C<3>,4|H<1>}	C(SC[5]OO)(H)3	104.7265	0.510	2	104.7265	0.260	2	104.7265	0.260	2	104.7265	0.260	2	104.8641	2.522	9	104.8655	6.472	15
952	474	643	0:SP3_SP2_SP3	S	C[5,5,6]	C[6a]	4:3:1:1:	4:4:2:4:	4:3:3:	C[5,5,6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:S-4:	S-4:C[6a]-3:C[6a]-3:	S(C[5,5,6]C[5,6]2O[5,5])(C[6a]C[6a]2)(O)2	C[5,5,6](C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]HS)(O[5,5]N[5,5,6])(SC[6a]OO)	C[6a](SC[5,5,6]OO)(C[6a]C[6a]H)2	S(C[5,5,6]C[5,6]2O[5,5])(C[6a]C[6a]2)(O)2	C[5,5,6](C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]HS)(O[5,5]N[5,5,6])(SC[6a]OO){2|C<4>,2|H<1>}	C[6a](SC[5,5,6]OO)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	105.4550	0.000	1	105.4550	0.000	1	105.4550	0.000	1	105.4550	0.000	1	105.4550	0.000	1	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5,5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5,5]-4:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,5,6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5,5]OO)	S(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(SC[6a]OO)(H){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5,5]OO){1|C<3>,2|H<1>}	100.8290	0.000	1	100.8290	0.000	1	100.8290	0.000	1	100.8290	0.000	1	100.8290	0.000	1	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5,6,6]	C[6a]	4:3:1:1:	4:4:4:4:	4:3:3:	C[5,6,6]-4:C[6a]-3:O-1:O-1:	C[5,5,6,6]-4:C[5,6]-4:C[6]-4:S-4:	S-4:C[6a]-3:C[6a]-3:	S(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[5,6,6](C[5,5,6,6]O[5,5]O[5,6]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6a](SC[5,6,6]OO)(C[6a]C[6a]H)2	S(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[5,6,6](C[5,5,6,6]O[5,5]O[5,6]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]CH)(SC[6a]OO){2|C<4>,5|H<1>}	C[6a](SC[5,6,6]OO)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	106.3390	0.000	1	106.3390	0.000	1	106.3390	0.000	1	106.3390	0.000	1	106.3390	0.000	1	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5,6]	C[6a]	4:3:1:1:	3:4:4:4:	3:3:4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[5,6]C[6,6a]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	S(C[5,6]C[6,6a]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|S<3>,2|C<3>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	105.3805	0.870	2	105.3805	0.758	2	105.3805	0.758	2	105.3805	0.758	2	106.9855	2.245	11	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5,6]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(SC[6a]OO)(H){2|C<4>,2|F<1>}	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	106.7230	0.000	1	106.7230	0.000	1	106.7230	0.000	1	106.7230	0.000	1	106.9855	2.245	11	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5,6]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:C[6]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(C[6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|O<2>,2|S<2>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	107.5020	0.000	1	107.5020	0.000	1	107.3133	0.307	3	107.3133	0.307	3	106.9855	2.245	11	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5,6]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:C[6]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|O<2>,6|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	107.2190	0.748	2	107.2190	0.560	2	107.3133	0.307	3	107.3133	0.307	3	106.9855	2.245	11	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5,6]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,5,6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,5,6]C[5,5,6]O[5]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	S(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,5,6]C[5,5,6]O[5]2)(SC[6a]OO)(H){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	109.2070	0.000	1	109.2070	0.000	1	109.2070	0.000	1	107.5357	5.433	3	106.9855	2.245	11	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5,6]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6]C[5,5,6,6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6]C[5,5,6,6]HH)(SC[6a]OO)(H){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	108.5270	0.000	1	108.5270	0.000	1	106.7000	6.676	2	107.5357	5.433	3	106.9855	2.245	11	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5,6]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]S)(C[5,6]N[5,5,6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]S)(C[5,6]N[5,5,6]HH)(SC[6a]OO)(H){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	104.8730	0.000	1	104.8730	0.000	1	106.7000	6.676	2	107.5357	5.433	3	106.9855	2.245	11	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5,6]	C[6a]	4:3:1:1:	4:4:4:3:	3:3:4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:S-4:C-3:	C[6a]-3:C[6a]-3:S-4:	S(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)(COO)	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	S(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)(COO){1|C<4>,1|N<2>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	108.7100	0.000	1	108.7100	0.000	1	108.7100	0.000	1	108.7100	0.000	1	106.9855	2.245	11	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5,6]	C[6a]	4:3:1:1:	4:4:4:4:	3:3:4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:C[6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[6]O[5]O)(C[5]C[5]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[5,6]OO)	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[6]O[5]O)(C[5]C[5]HH)(C[6]C[6]CH)(SC[6a]OO){2|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>}	106.1000	0.000	1	106.1000	0.000	1	106.1000	0.000	1	106.1000	0.000	1	106.9855	2.245	11	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:2:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:N[5]-3:S-4:H-1:	C[6a]-3:N[6a]-2:S-4:	S(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5]OO)	S(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(SC[6a]OO)(H){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5]OO){1|C<3>,2|H<1>}	104.9050	0.000	1	104.9050	0.000	1	104.9050	0.000	1	104.9050	0.000	1	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:F-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2F)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO)(F)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2F)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO)(F){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	109.9820	0.000	1	109.9820	0.000	1	109.9820	0.000	1	105.6723	5.428	15	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]H)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]H)(SC[6a]OO)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	103.8830	0.000	1	103.8830	0.000	1	105.3645	4.315	14	105.6723	5.428	15	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)(H){4|H<1>}	C[6a](C[6a]C[6a]C)2(SC[5]OO){1|C<3>,2|H<1>}	106.7630	0.000	1	106.7630	0.000	1	105.3645	4.315	14	105.6723	5.428	15	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.1747	2.414	3	104.9710	6.423	4	105.3645	4.315	14	105.6723	5.428	15	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	107.3600	0.000	1	104.9710	6.423	4	105.3645	4.315	14	105.6723	5.428	15	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)(C[5]C[5]Si)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)(C[5]C[5]Si)(SC[6a]OO)(H){1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	106.9020	0.000	1	106.9020	0.000	1	105.3645	4.315	14	105.6723	5.428	15	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]OO)(C[5]C[5]H)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]OO)(C[5]C[5]H)(SC[6a]OO)(H){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	110.1420	0.000	1	110.1420	0.000	1	105.3645	4.315	14	105.6723	5.428	15	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(SC[6a]OO)(H){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.4530	0.093	2	104.4530	0.009	2	105.3645	4.315	14	105.6723	5.428	15	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(SC[6a]OO)(H){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	103.6370	0.000	1	103.6370	0.000	1	105.3645	4.315	14	105.6723	5.428	15	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(SC[6a]OO)(H){2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.9840	1.344	2	104.9840	1.805	2	105.3645	4.315	14	105.6723	5.428	15	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]O[5]CH)(C[5]C[5]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]O[5]CH)(C[5]C[5]O)(SC[6a]OO)(H){2|C<4>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	105.0180	0.000	1	105.0180	0.000	1	105.3645	4.315	14	105.6723	5.428	15	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(SC[6a]OO)(H){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	105.0883	2.175	3	105.0883	4.731	3	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]HH)(SC[6a]OO)(H){1|S<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.5360	0.000	1	104.5360	0.000	1	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6]HS)(C[5]N[5,6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6]HS)(C[5]N[5,6]HH)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	102.1100	0.000	1	102.1100	0.000	1	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6]H)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6]H)(SC[6a]OO)(H){1|H<1>,2|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	102.4510	0.000	1	102.4510	0.000	1	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(SC[6a]OO)(H){4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.0685	1.440	2	104.0685	2.075	2	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(SC[6a]OO)(H){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.5060	0.000	1	104.5060	0.000	1	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)(C[5]N[5]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)(C[5]N[5]HH)(SC[6a]OO)(H){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	103.0600	0.000	1	103.0600	0.000	1	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H){1|N<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|F<1>}	104.4419	0.583	9	104.6566	0.910	14	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H){1|N<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.6570	0.000	1	104.6566	0.910	14	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H){1|O<2>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|F<1>}	104.6873	1.629	3	104.6566	0.910	14	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H){1|S<2>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|F<1>}	106.4960	0.000	1	104.6566	0.910	14	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HS)(C[5]N[5]CH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HS)(C[5]N[5]CH)(SC[6a]OO)(H){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.0260	0.000	1	104.0260	0.000	1	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)(H){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.4550	0.398	5	104.4550	0.158	5	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(SC[6a]OO)(H){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	105.5280	0.000	1	105.5280	0.000	1	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]N[5a]C[5]H)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]N[5a]C[5]H)(SC[6a]OO)(H){1|H<1>,1|S<4>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.2830	0.000	1	104.2830	0.000	1	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(SC[6a]OO)(H){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	103.0760	0.000	1	103.0760	0.000	1	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	108.0460	0.000	1	105.9955	8.409	2	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H){3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	103.9450	0.000	1	105.9955	8.409	2	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(SC[6a]OO)(H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	105.1587	2.534	3	105.1587	6.419	3	104.5240	1.841	38	104.5240	1.841	38	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:2:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:C-2:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)(CN)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)(CN){1|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.4980	0.001	2	104.4980	0.000	2	105.3987	2.434	3	105.3987	2.434	3	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:2:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:C-2:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)(CN)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)(CN){2|C<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	107.2000	0.000	1	107.2000	0.000	1	105.3987	2.434	3	105.3987	2.434	3	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:C-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[3,5]HH)2(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[3,5]HH)2(SC[6a]OO)(CH3){1|S<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	105.1030	0.000	1	105.1030	0.000	1	105.4695	0.269	2	107.5490	6.785	24	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:C-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(CH3){1|H<1>,1|S<4>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	105.8360	0.000	1	105.8360	0.000	1	105.4695	0.269	2	107.5490	6.785	24	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[3,5]HH)2(SC[6a]OO)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[3,5]HH)2(SC[6a]OO)2{1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	109.6155	0.380	4	109.6155	0.145	4	107.7380	6.970	22	107.5490	6.785	24	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[5,6]HH)2(SC[6a]OO)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[5,6]HH)2(SC[6a]OO)2{1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	107.1432	2.821	16	107.1432	7.955	16	107.7380	6.970	22	107.5490	6.785	24	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)2	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)2{1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	108.7420	2.195	2	108.7420	4.817	2	107.7380	6.970	22	107.5490	6.785	24	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	3:2:4:4:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-3:O[5]-2:C-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]HH)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.2190	0.000	1	104.2190	0.000	1	104.2190	0.000	1	104.2190	0.000	1	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5,6a]2C[6a])(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5,6a]2C[6a])(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(SC[6a]OO){4|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.6470	0.000	1	104.6470	0.000	1	104.6470	0.000	1	104.6470	0.000	1	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5,6a]2H)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5,6a]2H)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(SC[6a]OO)(H){1|H<1>,1|O<2>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.1870	0.000	1	104.1870	0.000	1	104.1870	0.000	1	103.9510	0.111	2	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a]OO)(H){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	103.7150	0.000	1	103.7150	0.000	1	103.7150	0.000	1	103.9510	0.111	2	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5,6a]2C)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(SC[6a]OO)(CHHS)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5,6a]2C)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(SC[6a]OO)(CHHS){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	103.4200	0.000	1	103.4200	0.000	1	103.4200	0.000	1	103.4200	0.000	1	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5,6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5,5a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6]C[5,6]N[6]H)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5,5a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6]C[5,6]N[6]H)(SC[6a]OO)(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	107.8460	0.000	1	107.8460	0.000	1	107.8460	0.000	1	106.7015	2.620	2	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,5]CH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,5]CH)(SC[6a]OO)(H){2|C<3>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	105.5570	0.000	1	105.5570	0.000	1	105.5570	0.000	1	106.7015	2.620	2	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	4:2:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-4:O[5]-2:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5,5]HH)(O[5]N[5,5])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5,5]HH)(O[5]N[5,5])(SC[6a]OO)(H){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.3420	0.000	1	104.3420	0.000	1	104.6535	0.194	2	104.6535	0.194	2	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	4:2:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-4:O[5]-2:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5,6]HH)(O[5]N[5,6])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5,6]HH)(O[5]N[5,6])(SC[6a]OO)(H){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.9650	0.000	1	104.9650	0.000	1	104.6535	0.194	2	104.6535	0.194	2	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[4,5]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]N[5])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]N[5])(SC[6a]OO)(H){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	105.2460	0.868	2	105.2460	0.754	2	105.2460	0.754	2	105.4507	1.917	6	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(SC[6a]OO)(H){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	107.7140	0.000	1	107.7140	0.000	1	107.7140	0.000	1	105.4507	1.917	6	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-4:N[5]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(SC[6a]OO)(H){1|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	106.1090	0.000	1	104.8327	1.239	3	104.8327	1.239	3	105.4507	1.917	6	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-4:N[5]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(SC[6a]OO)(H){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.1945	0.186	2	104.8327	1.239	3	104.8327	1.239	3	105.4507	1.917	6	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[6a]O[5]H)(SC[6a]OO)(N[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[6a]O[5]H)(SC[6a]OO)(N[5]C[5])(H){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	103.5010	0.000	1	103.5010	0.000	1	103.5010	0.000	1	105.2198	2.627	4	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-4:S-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HH)(SC[6a]OO)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HH)(SC[6a]OO)(O[5]C[5])(H){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.3150	0.000	1	104.3150	0.000	1	105.7927	1.971	3	105.2198	2.627	4	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-4:S-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HS)(SC[6a]OO)(O[5]N[5])(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HS)(SC[6a]OO)(O[5]N[5])(H){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	107.1090	0.000	1	106.5315	0.667	2	105.7927	1.971	3	105.2198	2.627	4	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-4:S-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HS)(SC[6a]OO)(O[5]N[5])(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HS)(SC[6a]OO)(O[5]N[5])(H){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	105.9540	0.000	1	106.5315	0.667	2	105.7927	1.971	3	105.2198	2.627	4	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:2:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:H-1:	C[6a]-3:N[6a]-2:S-4:	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5]OO)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5]HH)(SC[6a]OO)(H){2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5]OO){1|C<3>,2|H<1>}	106.0830	0.000	1	106.0830	0.000	1	106.0830	0.000	1	106.0830	0.000	1	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[4,5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]C[5]H)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]C[5]H)(SC[6a]OO)(H){1|C<4>,1|H<1>,1|S<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	101.6340	0.000	1	101.6340	0.000	1	101.6340	0.000	1	104.8692	14.368	4	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(SC[6a]OO)(H){3|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	102.9930	0.000	1	102.9930	0.000	1	105.9477	14.573	3	104.8692	14.368	4	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HS)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HS)(SC[6a]OO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	104.5920	0.000	1	104.5920	0.000	1	105.9477	14.573	3	104.8692	14.368	4	105.5363	5.041	105	105.6368	5.012	119
952	474	643	0:SP3_SP2_SP3	S	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[5]OO)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]HH)(SC[6a]OO)(H){1|H<1>,1|O<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>}	110.2580	0.000	1	110.2580	0.000	1	105.9477	14.573	3	104.8692	14.368	4	105.5363	5.041	105	105.6368	5.012	119
952	474	727	0:SP3_SP2_SP3	S	C[5]	C[5a]	3:4:1:1:	4:4:4:1:	3:2:4:	C[5a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	N[5a]-3:N[5a]-2:S-4:	S(C[5a]N[5a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(SC[5a]OO)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC[5]OO)	S(C[5a]N[5a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(SC[5a]OO)(H){1|C<4>,2|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC[5]OO){2|C<3>}	100.3950	0.000	1	100.3950	0.000	1	100.3950	0.000	1	100.3950	0.000	1	103.3920	17.964	2	103.3920	17.964	2
952	474	727	0:SP3_SP2_SP3	S	C[5]	C[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[5a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[5]OO)	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[5a]OO)(H){4|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[5]OO){1|H<1>,2|C<3>}	106.3890	0.000	1	106.3890	0.000	1	106.3890	0.000	1	106.3890	0.000	1	103.3920	17.964	2	103.3920	17.964	2
952	474	762	0:SP3_SP2_SP3	S	C[5]	C[6]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	C[6]-3:C[6]-3:S-4:	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	C[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO)(H)	C[6](C[6]C[6]H)2(SC[5]OO)	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	C[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO)(H){4|H<1>}	C[6](C[6]C[6]H)2(SC[5]OO){1|C<3>,1|H<1>}	103.4160	0.000	1	103.4160	0.000	1	103.4160	0.000	1	103.4160	0.000	1	103.9615	0.595	2	103.9615	0.595	2
952	474	762	0:SP3_SP2_SP3	S	C[5]	C[6]	4:3:1:1:	4:4:4:1:	3:2:4:	C[5]-4:C[6]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6]-3:C[6]-2:S-4:	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SC[6]OO)(H)	C[6](C[6]C[6]H)(C[6]C[6])(SC[5]OO)	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SC[6]OO)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]H)(C[6]C[6])(SC[5]OO){1|C<3>,2|H<1>}	104.5070	0.000	1	104.5070	0.000	1	104.5070	0.000	1	104.5070	0.000	1	103.9615	0.595	2	103.9615	0.595	2
952	474	856	0:SP3_SP3_SP3	S	C[5]	N[6]	4:3:1:1:	4:4:4:1:	4:4:4:	C[5]-4:N[6]-3:O-1:O-1:	C[5,5,6]-4:C[5,5,6]-4:S-4:H-1:	C[6]-4:C[6]-4:S-4:	S(C[5]C[5,5,6]2H)(N[6]C[6]2)(O)2	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(SN[6]OO)(H)	N[6](C[6]C[6]HH)2(SC[5]OO)	S(C[5]C[5,5,6]2H)(N[6]C[6]2)(O)2	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(SN[6]OO)(H){1|O<2>,3|C<3>,4|C<4>,5|H<1>}	N[6](C[6]C[6]HH)2(SC[5]OO){1|O<2>,4|H<1>}	104.2000	0.000	1	104.2000	0.000	1	104.2000	0.000	1	106.4350	9.990	2	106.4350	9.990	2	106.4350	9.990	2
952	474	856	0:SP3_SP3_SP3	S	C[5]	N[6]	4:3:1:1:	4:4:4:1:	4:4:4:	C[5]-4:N[6]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6]-4:C[6]-4:S-4:	S(C[5]C[5]2H)(N[6]C[6]2)(O)2	C[5](C[5]C[5,6a]HH)2(SN[6]OO)(H)	N[6](C[6]C[6]HH)2(SC[5]OO)	S(C[5]C[5]2H)(N[6]C[6]2)(O)2	C[5](C[5]C[5,6a]HH)2(SN[6]OO)(H){2|C<3>}	N[6](C[6]C[6]HH)2(SC[5]OO){1|O<2>,4|H<1>}	108.6700	0.000	1	108.6700	0.000	1	108.6700	0.000	1	106.4350	9.990	2	106.4350	9.990	2	106.4350	9.990	2
952	474	863	0:SP3_SP2_SP3	S	C[5,5,6]	O	4:3:1:1:	4:4:2:4:	4:	C[5,5,6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:S-4:	S-4:	S(C[5,5,6]C[5,6]2O[5,5])(C[6a]C[6a]2)(O)2	C[5,5,6](C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]HS)(O[5,5]N[5,5,6])(SC[6a]OO)	O(SC[5,5,6]C[6a]O)	S(C[5,5,6]C[5,6]2O[5,5])(C[6a]C[6a]2)(O)2	C[5,5,6](C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]HS)(O[5,5]N[5,5,6])(SC[6a]OO){2|C<4>,2|H<1>}	O(SC[5,5,6]C[6a]O)	106.6435	0.115	2	106.6435	0.013	2	106.6435	0.013	2	106.6435	0.013	2	106.6435	0.013	2	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5,5]	O	4:3:1:1:	4:4:4:1:	4:	C[5,5]-4:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,5,6]-4:S-4:H-1:	S-4:	S(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(SC[6a]OO)(H)	O(SC[5,5]C[6a]O)	S(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(SC[6a]OO)(H){2|H<1>,4|C<3>}	O(SC[5,5]C[6a]O)	108.9605	3.163	2	108.9605	10.004	2	108.9605	10.004	2	108.9605	10.004	2	106.8380	9.549	4	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5,5]	O	4:4:1:1:	4:3:4:4:	4:	C[5,5]-4:C-4:O-1:O-1:	C[5,5]-4:C[5]-3:S[5]-4:S-4:	S-4:	S(C[5,5]C[5,5]C[5]S[5])(CH3)(O)2	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]N[5])(S[5]N[5]OO)(SCOO)	O(SC[5,5]CO)	S(C[5,5]C[5,5]C[5]S[5])(CH3)(O)2	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]N[5])(S[5]N[5]OO)(SCOO){1|N<3>,4|C<3>}	O(SC[5,5]CO)	104.7155	0.790	2	104.7155	0.624	2	104.7155	0.624	2	104.7155	0.624	2	106.8380	9.549	4	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5,6,6]	O	4:3:1:1:	4:4:4:4:	4:	C[5,6,6]-4:C[6a]-3:O-1:O-1:	C[5,5,6,6]-4:C[5,6]-4:C[6]-4:S-4:	S-4:	S(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[5,6,6](C[5,5,6,6]O[5,5]O[5,6]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]CH)(SC[6a]OO)	O(SC[5,6,6]C[6a]O)	S(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[5,6,6](C[5,5,6,6]O[5,5]O[5,6]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]CH)(SC[6a]OO){2|C<4>,5|H<1>}	O(SC[5,6,6]C[6a]O)	108.8145	0.470	2	108.8145	0.221	2	108.8145	0.221	2	108.8145	0.221	2	108.8145	0.221	2	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5,6]	O	4:3:1:1:	3:4:4:4:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:S-4:	S-4:	S(C[5,6]C[6,6a]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	O(SC[5,6]C[6a]O)	S(C[5,6]C[6,6a]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|S<3>,2|C<3>,5|H<1>}	O(SC[5,6]C[6a]O)	107.9702	0.934	4	107.9702	0.873	4	107.9702	0.873	4	107.9702	0.873	4	108.0358	3.632	32	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5,6]	O	4:3:1:1:	4:3:4:1:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-3:S-4:H-1:	S-4:	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(SC[6a]OO)(H)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(SC[6a]OO)(H){2|C<4>,2|F<1>}	O(SC[5,6]C[6a]O)	106.7545	0.868	2	106.7545	0.753	2	106.7545	0.753	2	106.7545	0.753	2	108.0358	3.632	32	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5,6]	O	4:3:1:1:	4:4:3:4:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:C[6]-3:S-4:	S-4:	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(C[6]C[6]H)(SC[6a]OO)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|O<2>,2|S<2>,4|H<1>}	O(SC[5,6]C[6a]O)	108.3125	0.152	2	108.3125	0.023	2	107.8082	0.254	6	107.8082	0.254	6	108.0358	3.632	32	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5,6]	O	4:3:1:1:	4:4:3:4:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:C[6]-3:S-4:	S-4:	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]H)(SC[6a]OO)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|O<2>,6|H<1>}	O(SC[5,6]C[6a]O)	107.5560	0.401	4	107.5560	0.161	4	107.8082	0.254	6	107.8082	0.254	6	108.0358	3.632	32	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5,6]	O	4:3:1:1:	4:4:4:1:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,5,6]-4:S-4:H-1:	S-4:	S(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,5,6]C[5,5,6]O[5]2)(SC[6a]OO)(H)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,5,6]C[5,5,6]O[5]2)(SC[6a]OO)(H){1|H<1>,2|C<4>,3|C<3>}	O(SC[5,6]C[6a]O)	105.5705	2.624	2	105.5705	6.886	2	105.5705	6.886	2	106.8653	8.548	6	108.0358	3.632	32	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5,6]	O	4:3:1:1:	4:4:4:1:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:S-4:H-1:	S-4:	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6]C[5,5,6,6]HH)(SC[6a]OO)(H)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6]C[5,5,6,6]HH)(SC[6a]OO)(H){2|C<3>,2|C<4>,2|H<1>}	O(SC[5,6]C[6a]O)	107.3760	3.753	2	107.3760	14.087	2	107.5127	10.275	4	106.8653	8.548	6	108.0358	3.632	32	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5,6]	O	4:3:1:1:	4:4:4:1:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:S-4:H-1:	S-4:	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]S)(C[5,6]N[5,5,6]HH)(SC[6a]OO)(H)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]S)(C[5,6]N[5,5,6]HH)(SC[6a]OO)(H){1|C<4>,2|H<1>}	O(SC[5,6]C[6a]O)	107.6495	4.082	2	107.6495	16.664	2	107.5127	10.275	4	106.8653	8.548	6	108.0358	3.632	32	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5,6]	O	4:3:1:1:	4:4:4:3:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:S-4:C-3:	S-4:	S(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)(COO)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)(COO){1|C<4>,1|N<2>,3|H<1>}	O(SC[5,6]C[6a]O)	106.5600	0.921	2	106.5600	0.848	2	106.5600	0.848	2	106.5600	0.848	2	108.0358	3.632	32	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5,6]	O	4:3:1:1:	4:4:4:4:	4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:C[6]-4:S-4:	S-4:	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[6]O[5]O)(C[5]C[5]HH)(C[6]C[6]CH)(SC[6a]OO)	O(SC[5,6]C[6a]O)	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[6]O[5]O)(C[5]C[5]HH)(C[6]C[6]CH)(SC[6a]OO){2|C<4>,5|H<1>}	O(SC[5,6]C[6a]O)	108.8780	0.407	2	108.8780	0.166	2	108.8780	0.166	2	108.8780	0.166	2	108.0358	3.632	32	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5,6]	O	4:4:1:1:	4:4:3:4:	4:	C[5,6]-4:C-4:O-1:O-1:	C[5,6]-4:C[5]-4:C[6]-3:S-4:	S-4:	S(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)2	C[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]H)(SCOO)	O(SC[5,6]CO)	S(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)2	C[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]H)(SCOO){2|C<3>,2|C<4>,6|H<1>}	O(SC[5,6]CO)	108.7160	0.318	2	108.7160	0.101	2	108.7160	0.101	2	108.7160	0.101	2	108.0358	3.632	32	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5,6]	O	4:4:1:1:	4:4:4:1:	4:	C[5,6]-4:C-4:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:S-4:H-1:	S-4:	S(C[5,6]C[5,5,6]C[5,6]H)(CClHH)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(SCOO)(H)	O(SC[5,6]CO)	S(C[5,6]C[5,5,6]C[5,6]H)(CClHH)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(SCOO)(H){1|C<3>,4|H<1>}	O(SC[5,6]CO)	109.4259	2.074	8	109.4259	4.302	8	109.4259	4.302	8	109.4259	4.302	8	108.0358	3.632	32	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:F-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2F)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO)(F)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2F)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO)(F){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(SC[6a]C[5]O)	104.9385	1.477	2	104.9385	2.182	2	104.9385	2.182	2	107.2095	1.274	32	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]H)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]H)(SC[6a]OO)(H){2|C<3>}	O(SC[6a]C[5]O)	108.0205	0.425	2	108.0205	0.181	2	107.3436	0.938	28	107.2095	1.274	32	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)(H){4|H<1>}	O(SC[6a]C[5]O)	106.2625	1.262	2	106.2625	1.593	2	107.3436	0.938	28	107.2095	1.274	32	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]C[5]O)	107.5140	1.013	6	107.4884	0.875	8	107.3436	0.938	28	107.2095	1.274	32	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H){1|C<4>,2|H<1>}	O(SC[6a]C[5]O)	107.4115	0.991	2	107.4884	0.875	8	107.3436	0.938	28	107.2095	1.274	32	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)(C[5]C[5]Si)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)(C[5]C[5]Si)(SC[6a]OO)(H){1|C<3>,1|O<1>}	O(SC[6a]C[5]O)	107.0610	0.419	2	107.0610	0.175	2	107.3436	0.938	28	107.2095	1.274	32	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]OO)(C[5]C[5]H)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]OO)(C[5]C[5]H)(SC[6a]OO)(H){1|C<4>,2|H<1>}	O(SC[6a]C[5]O)	106.7850	2.929	2	106.7850	8.578	2	107.3436	0.938	28	107.2095	1.274	32	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(SC[6a]OO)(H){2|C<3>,4|H<1>}	O(SC[6a]C[5]O)	107.8413	0.248	4	107.8413	0.062	4	107.3436	0.938	28	107.2095	1.274	32	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(SC[6a]OO)(H){1|C<4>,1|H<1>,3|C<3>}	O(SC[6a]C[5]O)	107.6120	0.856	2	107.6120	0.732	2	107.3436	0.938	28	107.2095	1.274	32	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(SC[6a]OO)(H){2|C<3>,2|C<4>}	O(SC[6a]C[5]O)	107.2395	0.703	4	107.2395	0.495	4	107.3436	0.938	28	107.2095	1.274	32	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]O[5]CH)(C[5]C[5]O)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]O[5]CH)(C[5]C[5]O)(SC[6a]OO)(H){2|C<4>}	O(SC[6a]C[5]O)	106.9545	0.770	2	106.9545	0.593	2	107.3436	0.938	28	107.2095	1.274	32	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:N[5]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(SC[6a]OO)(H){1|O<1>,2|H<1>}	O(SC[6a]C[5]O)	107.6025	0.914	2	107.6025	0.836	2	107.6025	0.836	2	107.2095	1.274	32	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[5a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[5a]OO)(H)	O(SC[5a]C[5]O)	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[5a]OO)(H){4|H<1>}	O(SC[5a]C[5]O)	108.0935	0.030	2	108.0935	0.001	2	109.1277	1.527	4	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[5a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[5a]N[5a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(SC[5a]OO)(H)	O(SC[5a]C[5]O)	S(C[5a]N[5a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(SC[5a]OO)(H){1|C<4>,2|C<3>}	O(SC[5a]C[5]O)	110.1620	0.549	2	110.1620	0.301	2	109.1277	1.527	4	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(SC[6a]OO)(H){1|C<4>,2|C<3>}	O(SC[6a]C[5]O)	107.4987	1.211	6	107.4987	1.467	6	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]HH)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]HH)(SC[6a]OO)(H){1|S<2>,3|C<3>}	O(SC[6a]C[5]O)	107.9875	1.957	2	107.9875	3.828	2	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6]HS)(C[5]N[5,6]HH)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6]HS)(C[5]N[5,6]HH)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]C[5]O)	108.3715	2.583	2	108.3715	6.672	2	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6]H)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6]H)(SC[6a]OO)(H){1|H<1>,2|C<4>,4|C<3>}	O(SC[6a]C[5]O)	108.7200	0.871	2	108.7200	0.759	2	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(SC[6a]OO)(H){4|C<3>}	O(SC[6a]C[5]O)	108.0120	0.349	4	108.0120	0.122	4	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(SC[6a]OO)(H){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.8995	0.868	2	108.8995	0.753	2	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)(C[5]N[5]HH)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)(C[5]N[5]HH)(SC[6a]OO)(H){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.4935	1.428	2	108.4935	2.038	2	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H){1|N<3>,3|H<1>}	O(SC[6a]C[5]O)	108.6737	1.042	20	108.6365	0.923	28	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H){1|O<2>,3|H<1>}	O(SC[6a]C[5]O)	108.5895	0.846	6	108.6365	0.923	28	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H){1|S<2>,3|H<1>}	O(SC[6a]C[5]O)	108.4055	0.750	2	108.6365	0.923	28	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HS)(C[5]N[5]CH)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HS)(C[5]N[5]CH)(SC[6a]OO)(H){1|C<3>,2|H<1>}	O(SC[6a]C[5]O)	108.3605	0.043	2	108.3605	0.002	2	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)(H){1|C<4>,1|O<1>,2|C<3>}	O(SC[6a]C[5]O)	107.6797	1.373	10	107.6797	1.885	10	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(SC[6a]OO)(H){2|H<1>,3|C<3>}	O(SC[6a]C[5]O)	107.4350	0.462	2	107.4350	0.214	2	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]N[5a]C[5]H)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]N[5a]C[5]H)(SC[6a]OO)(H){1|H<1>,1|S<4>,5|C<3>}	O(SC[6a]C[5]O)	107.3255	0.032	2	107.3255	0.001	2	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(SC[6a]OO)(H){1|C<4>,2|C<3>}	O(SC[6a]C[5]O)	108.3855	1.167	2	108.3855	1.363	2	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]C[5]O)	106.2690	0.979	2	106.7225	0.924	4	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H){3|C<3>}	O(SC[6a]C[5]O)	107.1760	0.996	2	106.7225	0.924	4	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(SC[6a]OO)(H){1|C<4>,1|H<1>,2|C<3>}	O(SC[6a]C[5]O)	107.7725	1.754	6	107.7725	3.078	6	108.1203	1.447	76	108.1706	1.481	80	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:2:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:C-2:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)(CN)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)(CN){1|C<4>,3|H<1>}	O(SC[6a]C[5]O)	106.5945	0.273	4	106.5945	0.074	4	106.2990	0.321	6	106.2990	0.321	6	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:2:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:C-2:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)(CN)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)(CN){2|C<2>,2|C<3>,2|H<1>}	O(SC[6a]C[5]O)	105.7080	0.578	2	105.7080	0.335	2	106.2990	0.321	6	106.2990	0.321	6	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:C-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[3,5]HH)2(SC[6a]OO)(CH3)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[3,5]HH)2(SC[6a]OO)(CH3){1|S<3>,2|H<1>}	O(SC[6a]C[5]O)	107.8720	0.252	2	107.8720	0.063	2	107.7680	0.210	4	106.9147	3.817	47	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:C-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(CH3)	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(CH3){1|H<1>,1|S<4>}	O(SC[6a]C[5]O)	107.6640	0.723	2	107.6640	0.522	2	107.7680	0.210	4	106.9147	3.817	47	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[3,5]HH)2(SC[6a]OO)2	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[3,5]HH)2(SC[6a]OO)2{1|H<1>,2|C<4>}	O(SC[6a]C[5]O)	106.2434	2.160	8	106.2434	4.666	8	106.8354	4.089	43	106.9147	3.817	47	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[5,6]HH)2(SC[6a]OO)2	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[5,6]HH)2(SC[6a]OO)2{1|C<3>,1|C<4>,1|H<1>}	O(SC[6a]C[5]O)	107.0268	2.073	31	107.0268	4.299	31	106.8354	4.089	43	106.9147	3.817	47	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C[5]-4:O-1:O-1:	C[5]-4:C[5]-4:S-4:S-4:	S-4:	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)2	O(SC[6a]C[5]O)	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)2{1|H<1>,2|C<3>}	O(SC[6a]C[5]O)	106.5355	1.393	4	106.5355	1.941	4	106.8354	4.089	43	106.9147	3.817	47	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	3:2:4:4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-3:O[5]-2:C-4:S-4:	S-4:	S(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]HH)(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[5]C[5]O[5]C)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]HH)(SC[6a]OO){2|C<3>}	O(SC[6a]C[5]O)	106.3430	1.020	2	106.3430	1.040	2	106.3430	1.040	2	106.3430	1.040	2	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	3:3:3:4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[5,6a]2C[6a])(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(SC[6a]OO)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]2C[6a])(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(SC[6a]OO){4|H<1>,6|C<3>}	O(SC[6a]C[5]O)	108.2895	1.559	2	108.2895	2.431	2	108.2895	2.431	2	108.2895	2.431	2	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	3:3:4:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6a]-3:S-4:H-1:	S-4:	S(C[5]C[5,6a]2H)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]2H)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(SC[6a]OO)(H){1|H<1>,1|O<2>,4|C<3>}	O(SC[6a]C[5]O)	108.1615	0.762	2	108.1615	0.580	2	108.1615	0.580	2	107.7660	0.635	4	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	3:3:4:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:H-1:	S-4:	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(SC[6a]OO)(H){2|C<3>,2|H<1>}	O(SC[6a]C[5]O)	107.3705	0.837	2	107.3705	0.700	2	107.3705	0.700	2	107.7660	0.635	4	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	3:3:4:4:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6a]-3:S-4:C-4:	S-4:	S(C[5]C[5,6a]2C)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(SC[6a]OO)(CHHS)	O(SC[6a]C[5]O)	S(C[5]C[5,6a]2C)(C[6a]C[6a]2)(O)2	C[5](C[5,6a]C[5,6a]C[6a])2(SC[6a]OO)(CHHS){2|H<1>,4|C<3>}	O(SC[6a]C[5]O)	107.1530	0.204	2	107.1530	0.041	2	107.1530	0.041	2	107.1530	0.041	2	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	3:4:4:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5,6]-4:S-4:H-1:	S-4:	S(C[5]C[5,5a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6]C[5,6]N[6]H)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[5]C[5,5a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6]C[5,6]N[6]H)(SC[6a]OO)(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	O(SC[6a]C[5]O)	106.5195	1.249	2	106.5195	1.561	2	106.5195	1.561	2	106.9180	1.581	4	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	3:4:4:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S-4:H-1:	S-4:	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,5]CH)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,5]CH)(SC[6a]OO)(H){2|C<3>,3|C<4>}	O(SC[6a]C[5]O)	107.3165	1.596	2	107.3165	2.547	2	107.3165	2.547	2	106.9180	1.581	4	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:2:4:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-4:O[5]-2:S-4:H-1:	S-4:	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5,5]HH)(O[5]N[5,5])(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5,5]HH)(O[5]N[5,5])(SC[6a]OO)(H){1|H<1>,2|C<4>}	O(SC[6a]C[5]O)	107.8180	2.486	2	107.8180	6.181	2	107.5367	3.908	4	107.5367	3.908	4	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:2:4:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-4:O[5]-2:S-4:H-1:	S-4:	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5,6]HH)(O[5]N[5,6])(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5,6]HH)(O[5]N[5,6])(SC[6a]OO)(H){1|C<3>,2|C<4>}	O(SC[6a]C[5]O)	107.2555	2.286	2	107.2555	5.226	2	107.5367	3.908	4	107.5367	3.908	4	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:3:4:1:	4:	C[5]-4:C[6]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	S-4:	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	C[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO)(H)	O(SC[5]C[6]O)	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	C[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO)(H){4|H<1>}	O(SC[5]C[6]O)	108.7915	0.988	2	108.7915	0.976	2	108.7915	0.976	2	107.7416	3.017	16	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:3:4:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[4,5]-4:C[5]-3:S-4:H-1:	S-4:	S(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]N[5])(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]N[5])(SC[6a]OO)(H){1|H<1>,2|C<4>,3|C<3>}	O(SC[6a]C[5]O)	107.1315	1.393	4	107.1315	1.941	4	107.1315	1.941	4	107.7416	3.017	16	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:3:4:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:H-1:	S-4:	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(SC[6a]OO)(H){2|C<4>,2|H<1>}	O(SC[6a]C[5]O)	106.8390	3.157	2	106.8390	9.964	2	106.8390	9.964	2	107.7416	3.017	16	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:3:4:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-4:N[5]-3:S-4:H-1:	S-4:	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(SC[6a]OO)(H){1|C<3>,3|H<1>}	O(SC[6a]C[5]O)	106.8175	2.051	2	107.5432	1.636	6	107.5432	1.636	6	107.7416	3.017	16	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:3:4:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-4:N[5]-3:S-4:H-1:	S-4:	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(SC[6a]OO)(H){2|C<4>,2|H<1>}	O(SC[6a]C[5]O)	107.9060	0.893	4	107.5432	1.636	6	107.5432	1.636	6	107.7416	3.017	16	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:3:4:1:	4:	C[5]-4:N-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	S-4:	S(C[5]C[5]2H)(NC[6a]C)(O)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(SNOO)(H)	O(SC[5]NO)	S(C[5]C[5]2H)(NC[6a]C)(O)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(SNOO)(H){4|H<1>}	O(SC[5]NO)	109.4100	3.031	2	109.4100	9.185	2	109.4100	9.185	2	107.7416	3.017	16	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:4:2:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:H-1:	S-4:	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[6a]O[5]H)(SC[6a]OO)(N[5]C[5])(H)	O(SC[6a]C[5]O)	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[6a]O[5]H)(SC[6a]OO)(N[5]C[5])(H){1|S<2>,2|C<3>}	O(SC[6a]C[5]O)	107.2385	0.187	2	107.2385	0.035	2	107.2385	0.035	2	107.0563	1.950	8	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:4:2:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-4:S-4:O[5]-2:H-1:	S-4:	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HH)(SC[6a]OO)(O[5]C[5])(H)	O(SC[6a]C[5]O)	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HH)(SC[6a]OO)(O[5]C[5])(H){2|C<4>,2|H<1>}	O(SC[6a]C[5]O)	107.5550	1.298	2	107.5550	1.685	2	106.9955	2.705	6	107.0563	1.950	8	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:4:2:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-4:S-4:O[5]-2:H-1:	S-4:	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HS)(SC[6a]OO)(O[5]N[5])(H)	O(SC[6a]C[5]O)	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HS)(SC[6a]OO)(O[5]N[5])(H){1|C<3>,1|C<4>,2|H<1>}	O(SC[6a]C[5]O)	106.2885	0.788	2	106.7157	3.633	4	106.9955	2.705	6	107.0563	1.950	8	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:4:2:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5]-4:S-4:O[5]-2:H-1:	S-4:	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HS)(SC[6a]OO)(O[5]N[5])(H)	O(SC[6a]C[5]O)	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HS)(SC[6a]OO)(O[5]N[5])(H){1|H<1>,2|C<3>}	O(SC[6a]C[5]O)	107.1430	3.090	2	106.7157	3.633	4	106.9955	2.705	6	107.0563	1.950	8	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:4:4:1:	4:	C[5]-4:C[6]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SC[6]OO)(H)	O(SC[5]C[6]O)	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SC[6]OO)(H){1|C<3>,2|H<1>}	O(SC[5]C[6]O)	107.7415	2.338	2	107.7415	5.468	2	107.7415	5.468	2	107.8030	2.585	16	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:4:4:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[4,5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]C[5]H)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]C[5]H)(SC[6a]OO)(H){1|C<4>,1|H<1>,1|S<4>,3|C<3>}	O(SC[6a]C[5]O)	108.2850	0.139	2	108.2850	0.019	2	108.2850	0.019	2	107.8030	2.585	16	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:4:4:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:H-1:	S-4:	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(SC[6a]OO)(H){3|C<4>,3|H<1>}	O(SC[6a]C[5]O)	108.5555	1.706	2	108.5555	2.911	2	107.7398	4.029	8	107.8030	2.585	16	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:4:4:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:H-1:	S-4:	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HS)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HS)(SC[6a]OO)(H){1|C<4>,2|C<3>,2|H<1>}	O(SC[6a]C[5]O)	107.4715	0.117	2	107.4715	0.014	2	107.7398	4.029	8	107.8030	2.585	16	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:4:4:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:H-1:	S-4:	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]HH)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]HH)(SC[6a]OO)(H){1|H<1>,1|O<1>,3|C<4>}	O(SC[6a]C[5]O)	106.4035	2.633	2	106.4035	6.930	2	107.7398	4.029	8	107.8030	2.585	16	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:4:4:1:	4:	C[5]-4:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:H-1:	S-4:	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5]HH)(SC[6a]OO)(H)	O(SC[6a]C[5]O)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5]HH)(SC[6a]OO)(H){2|C<4>,3|C<3>}	O(SC[6a]C[5]O)	108.5285	3.473	2	108.5285	12.059	2	107.7398	4.029	8	107.8030	2.585	16	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:4:4:1:	4:	C[5]-4:N[6]-3:O-1:O-1:	C[5,5,6]-4:C[5,5,6]-4:S-4:H-1:	S-4:	S(C[5]C[5,5,6]2H)(N[6]C[6]2)(O)2	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(SN[6]OO)(H)	O(SC[5]N[6]O)	S(C[5]C[5,5,6]2H)(N[6]C[6]2)(O)2	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(SN[6]OO)(H){1|O<2>,3|C<3>,4|C<4>,5|H<1>}	O(SC[5]N[6]O)	107.4330	0.206	2	107.4330	0.043	2	107.4330	0.043	2	107.8030	2.585	16	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:3:1:1:	4:4:4:1:	4:	C[5]-4:N[6]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:H-1:	S-4:	S(C[5]C[5]2H)(N[6]C[6]2)(O)2	C[5](C[5]C[5,6a]HH)2(SN[6]OO)(H)	O(SC[5]N[6]O)	S(C[5]C[5]2H)(N[6]C[6]2)(O)2	C[5](C[5]C[5,6a]HH)2(SN[6]OO)(H){2|C<3>}	O(SC[5]N[6]O)	108.0055	2.043	2	108.0055	4.173	2	108.0055	4.173	2	107.8030	2.585	16	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:4:1:1:	3:2:4:1:	4:	C[5]-4:C-4:O-1:O-1:	C[5]-3:O[5]-2:S-4:H-1:	S-4:	S(C[5]C[5]O[5]H)(CCHH)(O)2	C[5](C[5]C[5]Br)(O[5]C[5])(SCOO)(H)	O(SC[5]CO)	S(C[5]C[5]O[5]H)(CCHH)(O)2	C[5](C[5]C[5]Br)(O[5]C[5])(SCOO)(H){1|Br<1>,1|O<1>}	O(SC[5]CO)	107.1415	0.906	2	107.1415	0.820	2	107.2580	0.702	8	107.2580	0.702	8	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:4:1:1:	3:2:4:1:	4:	C[5]-4:C-4:O-1:O-1:	C[5]-3:O[5]-2:S-4:H-1:	S-4:	S(C[5]C[5]O[5]H)(CCHH)(O)2	C[5](C[5]C[5]Cl)(O[5]C[5])(SCOO)(H)	O(SC[5]CO)	S(C[5]C[5]O[5]H)(CCHH)(O)2	C[5](C[5]C[5]Cl)(O[5]C[5])(SCOO)(H){1|Cl<1>,1|O<1>}	O(SC[5]CO)	107.2968	0.900	6	107.2968	0.811	6	107.2580	0.702	8	107.2580	0.702	8	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:4:1:1:	3:3:2:4:	4:	C[5]-4:C-4:O-1:O-1:	C[6a]-3:C[5]-3:S[5]-2:S-4:	S-4:	S(C[5]C[6a]C[5]S[5])(CC[6a]HH)(O)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(S[5]C[5])(SCOO)	O(SC[5]CO)	S(C[5]C[6a]C[5]S[5])(CC[6a]HH)(O)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(S[5]C[5])(SCOO){1|O<1>,2|H<1>,3|C<3>}	O(SC[5]CO)	106.7440	0.219	2	106.7440	0.048	2	106.7440	0.048	2	106.7440	0.048	2	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:4:1:1:	3:3:3:4:	4:	C[5]-4:C-4:O-1:O-1:	C[5]-3:C[5]-3:C[6a]-3:S-4:	S-4:	S(C[5]C[6a]C[5]2)(CH3)(O)2	C[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)(SCOO)	O(SC[5]CO)	S(C[5]C[6a]C[5]2)(CH3)(O)2	C[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)(SCOO){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	O(SC[5]CO)	107.2470	1.522	2	107.2470	2.316	2	107.2470	2.316	2	107.2470	2.316	2	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:4:1:1:	3:4:4:1:	4:	C[5]-4:C-4:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:H-1:	S-4:	S(C[5]C[5,6a]C[5]H)(CH3)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(SCOO)(H)	O(SC[5]CO)	S(C[5]C[5,6a]C[5]H)(CH3)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(SCOO)(H){1|C<4>,3|C<3>}	O(SC[5]CO)	107.1765	0.087	2	107.1765	0.008	2	107.1765	0.008	2	107.1765	0.008	2	107.5375	2.236	241	107.5870	2.472	281
952	474	863	0:SP3_SP2_SP3	S	C[5]	O	4:4:1:1:	4:3:4:1:	4:	C[5]-4:C-4:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	S-4:	S(C[5]C[5]2H)(CH3)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(SCOO)(H)	O(SC[5]CO)	S(C[5]C[5]2H)(CH3)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(SCOO)(H){2|C<3>,4|H<1>}	O(SC[5]CO)	107.8423	0.563	4	107.8423	0.317	4	107.8423	0.317	4	107.8423	0.317	4	107.5375	2.236	241	107.5870	2.472	281
952	474	956	0:SP3_SP3_SP3	S	C[5]	N	4:3:1:1:	4:3:4:1:	3:4:4:	C[5]-4:N-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:H-1:	C[6a]-3:S-4:C-4:	S(C[5]C[5]2H)(NC[6a]C)(O)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(SNOO)(H)	N(C[6a]C[6a]2)(SC[5]OO)(CH3)	S(C[5]C[5]2H)(NC[6a]C)(O)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(SNOO)(H){4|H<1>}	N(C[6a]C[6a]2)(SC[5]OO)(CH3)	101.2280	0.000	1	101.2280	0.000	1	101.2280	0.000	1	101.2280	0.000	1	101.2280	0.000	1	101.2280	0.000	1
952	478	490	0:SP3_SP3_SP3	S	C[4]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[4]-4:C-4:O-1:O-1:	N[4]-3:C[4]-4:S-4:S-4:	S-4:H-1:H-1:H-1:	S(C[4]C[4]N[4]S)(CH3)(O)2	C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(SCOO)2	C(SC[4]OO)(H)3	S(C[4]C[4]N[4]S)(CH3)(O)2	C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(SCOO)2{1|O<1>,2|C<3>}	C(SC[4]OO)(H)3	108.1035	0.332	4	108.1035	0.110	4	108.1035	0.110	4	108.1035	0.110	4	107.5428	1.655	5	107.5428	1.655	5
952	478	490	0:SP3_SP3_SP3	S	C[4]	C	4:4:1:1:	4:3:3:4:	4:1:1:1:	C[4]-4:C-4:O-1:O-1:	C[4]-4:C[6a]-3:C[4]-3:S-4:	S-4:F-1:F-1:F-1:	S(C[4]C[6a]C[4]2)(CF3)(O)2	C[4](C[4]C[6a]N[4]H)(C[6a]C[6a]2)(C[4]N[4]O)(SCOO)	C(SC[4]OO)(F)3	S(C[4]C[6a]C[4]2)(CF3)(O)2	C[4](C[4]C[6a]N[4]H)(C[6a]C[6a]2)(C[4]N[4]O)(SCOO){2|H<1>,5|C<3>}	C(SC[4]OO)(F)3	105.3000	0.000	1	105.3000	0.000	1	105.3000	0.000	1	105.3000	0.000	1	107.5428	1.655	5	107.5428	1.655	5
952	478	643	0:SP3_SP2_SP3	S	C[4,5]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[4,5]-4:C[6a]-3:O-1:O-1:	C[4,5]-4:C[4]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[4,5]C[4,5]C[4]C[5])(C[6a]C[6a]2)(O)2	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[4,5]OO)	S(C[4,5]C[4,5]C[4]C[5])(C[6a]C[6a]2)(O)2	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]C[5]C)(SC[6a]OO){5|H<1>}	C[6a](C[6a]C[6a]H)2(SC[4,5]OO){1|C<3>,2|H<1>}	111.2970	0.000	1	111.2970	0.000	1	111.2970	0.000	1	111.2970	0.000	1	106.4532	11.586	4	105.3971	4.958	13
952	478	643	0:SP3_SP2_SP3	S	C[4,5]	C[6a]	4:3:1:1:	4:4:4:2:	3:3:4:	C[4,5]-4:C[6a]-3:O-1:O-1:	C[4,5]-4:C[4]-4:S-4:O[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(O)2	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(SC[6a]OO)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(SC[4,5]OO)	S(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(O)2	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(SC[6a]OO)(O[5]C[5]){1|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SC[4,5]OO){1|C<3>,2|H<1>}	104.1120	0.553	2	104.1120	0.306	2	104.1120	0.306	2	104.1120	0.306	2	106.4532	11.586	4	105.3971	4.958	13
952	478	643	0:SP3_SP2_SP3	S	C[4,5]	C[6a]	4:3:1:1:	4:4:4:4:	3:3:4:	C[4,5]-4:C[6a]-3:O-1:O-1:	C[4,5]-4:C[4]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[4,5]C[4,5]C[4]C[5])(C[6a]C[6a]2)(O)2	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]C[5]CO)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[4,5]OO)	S(C[4,5]C[4,5]C[4]C[5])(C[6a]C[6a]2)(O)2	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]C[5]CO)(SC[6a]OO){1|O<2>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SC[4,5]OO){1|C<3>,2|H<1>}	106.2920	0.000	1	106.2920	0.000	1	106.2920	0.000	1	106.2920	0.000	1	106.4532	11.586	4	105.3971	4.958	13
952	478	643	0:SP3_SP2_SP3	S	C[4,6]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[4,6]-4:C[6a]-3:O-1:O-1:	C[4,6,6]-4:C[4,6,6]-4:S-4:Cl-1:	C[6a]-3:C[6a]-3:S-4:	S(C[4,6]C[4,6,6]2Cl)(C[6a]C[6a]2)(O)2	C[4,6](C[4,6,6]C[4,6]C[6,6]H)2(SC[6a]OO)(Cl)	C[6a](C[6a]C[6a]H)2(SC[4,6]OO)	S(C[4,6]C[4,6,6]2Cl)(C[6a]C[6a]2)(O)2	C[4,6](C[4,6,6]C[4,6]C[6,6]H)2(SC[6a]OO)(Cl){1|Cl<1>,1|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SC[4,6]OO){1|C<3>,2|H<1>}	106.7630	0.000	1	106.7630	0.000	1	106.7630	0.000	1	106.7630	0.000	1	106.7630	0.000	1	105.3971	4.958	13
952	478	643	0:SP3_SP2_SP3	S	C[4]	C[6a]	3:4:1:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[4]-4:O-1:O-1:	C[4]-4:C[4]-3:C-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[4]C[4]2C)(O)2	C[4](C[4]C[4]HH)(C[4]C[4]O)(CC[6a]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[4]OO)	S(C[6a]C[6a]2)(C[4]C[4]2C)(O)2	C[4](C[4]C[4]HH)(C[4]C[4]O)(CC[6a]CH)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[4]OO){1|C<3>,2|H<1>}	105.8860	0.000	1	105.8860	0.000	1	105.8860	0.000	1	105.8860	0.000	1	104.6983	2.071	8	105.3971	4.958	13
952	478	643	0:SP3_SP2_SP3	S	C[4]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[4]-4:O-1:O-1:	C[4]-4:C[4]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	C[4](C[4]C[4]HH)2(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[4]OO)	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	C[4](C[4]C[4]HH)2(SC[6a]OO)(H){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[4]OO){1|C<3>,2|H<1>}	105.1850	0.000	1	104.4970	4.677	3	104.4970	4.677	3	104.4970	4.677	3	104.6983	2.071	8	105.3971	4.958	13
952	478	643	0:SP3_SP2_SP3	S	C[4]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[4]-4:O-1:O-1:	C[4]-4:C[4]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	C[4](C[4]C[4]HH)2(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[4]OO)	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	C[4](C[4]C[4]HH)2(SC[6a]OO)(H){1|Co<5>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SC[4]OO){1|C<3>,2|H<1>}	106.2320	0.000	1	104.4970	4.677	3	104.4970	4.677	3	104.4970	4.677	3	104.6983	2.071	8	105.3971	4.958	13
952	478	643	0:SP3_SP2_SP3	S	C[4]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[4]-4:O-1:O-1:	C[4]-4:C[4]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	C[4](C[4]C[4]HH)2(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[4]OO)	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	C[4](C[4]C[4]HH)2(SC[6a]OO)(H){1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)2(SC[4]OO){1|C<3>,2|F<1>}	102.0740	0.000	1	104.4970	4.677	3	104.4970	4.677	3	104.4970	4.677	3	104.6983	2.071	8	105.3971	4.958	13
952	478	643	0:SP3_SP2_SP3	S	C[4]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[4]-4:C[6a]-3:O-1:O-1:	C[4,5]-4:C[4]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[4]C[4,5]C[4]H)(C[6a]C[6a]2)(O)2	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[4]OO)	S(C[4]C[4,5]C[4]H)(C[6a]C[6a]2)(O)2	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	C[6a](C[6a]C[6a]H)2(SC[4]OO){1|C<3>,2|H<1>}	105.7160	0.000	1	105.7160	0.000	1	105.7160	0.000	1	104.5523	1.176	4	104.6983	2.071	8	105.3971	4.958	13
952	478	643	0:SP3_SP2_SP3	S	C[4]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[4]-4:C[6a]-3:O-1:O-1:	C[4,6]-4:C[4]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[4]C[4,6]C[4]H)(C[6a]C[6a]2)(O)2	C[4](C[4,6]C[4,6]C[6]O)(C[4]C[4,6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[4]OO)	S(C[4]C[4,6]C[4]H)(C[6a]C[6a]2)(O)2	C[4](C[4,6]C[4,6]C[6]O)(C[4]C[4,6]HH)(SC[6a]OO)(H){1|H<1>,4|C<4>}	C[6a](C[6a]C[6a]H)2(SC[4]OO){1|C<3>,2|H<1>}	103.2550	0.000	1	104.1825	1.721	2	104.1825	1.721	2	104.5523	1.176	4	104.6983	2.071	8	105.3971	4.958	13
952	478	643	0:SP3_SP2_SP3	S	C[4]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[4]-4:C[6a]-3:O-1:O-1:	C[4,6]-4:C[4]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[4]C[4,6]C[4]H)(C[6a]C[6a]2)(O)2	C[4](C[4,6]C[4,6]C[6]O)(C[4]C[4,6]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[4]OO)	S(C[4]C[4,6]C[4]H)(C[6a]C[6a]2)(O)2	C[4](C[4,6]C[4,6]C[6]O)(C[4]C[4,6]HH)(SC[6a]OO)(H){2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SC[4]OO){1|C<3>,2|H<1>}	105.1100	0.000	1	104.1825	1.721	2	104.1825	1.721	2	104.5523	1.176	4	104.6983	2.071	8	105.3971	4.958	13
952	478	643	0:SP3_SP2_SP3	S	C[4]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[4]-4:C[6a]-3:O-1:O-1:	C[4]-4:S[4]-4:S-4:F-1:	C[6a]-3:C[6a]-3:S-4:	S(C[4]C[4]S[4]F)(C[6a]C[6a]2)(O)2	C[4](C[4]C[4]HH)(S[4]C[4]OO)(SC[6a]OO)(F)	C[6a](C[6a]C[6a]H)2(SC[4]OO)	S(C[4]C[4]S[4]F)(C[6a]C[6a]2)(O)2	C[4](C[4]C[4]HH)(S[4]C[4]OO)(SC[6a]OO)(F){2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[4]OO){1|C<3>,2|H<1>}	104.1280	0.000	1	104.1280	0.000	1	104.1280	0.000	1	104.5523	1.176	4	104.6983	2.071	8	105.3971	4.958	13
952	478	790	0:SP3_SP-NON_SP3	S	C[4]	Cl	4:1:1:1:	4:4:4:1:	4:	C[4]-4:Cl-1:O-1:O-1:	C[4,5]-4:C[4]-4:S-4:H-1:	S-4:	S(C[4]C[4,5]C[4]H)(Cl)(O)2	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]HH)(SClOO)(H)	Cl(SC[4]OO)	S(C[4]C[4,5]C[4]H)(Cl)(O)2	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]HH)(SClOO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	Cl(SC[4]OO)	100.5060	0.000	1	100.5060	0.000	1	100.5060	0.000	1	100.5060	0.000	1	100.5060	0.000	1	100.5060	0.000	1
952	478	830	0:SP3_SP-NON_SP3	S	C[4]	F	4:1:1:1:	4:4:4:1:	4:	C[4]-4:F-1:O-1:O-1:	C[4,6]-4:C[4]-4:S-4:H-1:	S-4:	S(C[4]C[4,6]C[4]H)(F)(O)2	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]HH)(SFOO)(H)	F(SC[4]OO)	S(C[4]C[4,6]C[4]H)(F)(O)2	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]HH)(SFOO)(H){1|C<3>,1|N<3>,2|H<1>}	F(SC[4]OO)	104.0170	0.000	1	104.0170	0.000	1	104.0170	0.000	1	104.0170	0.000	1	104.0170	0.000	1	104.0170	0.000	1
952	478	863	0:SP3_SP2_SP3	S	C[4,5]	O	4:3:1:1:	4:4:3:4:	4:	C[4,5]-4:C[6a]-3:O-1:O-1:	C[4,5]-4:C[4]-4:C[5]-3:S-4:	S-4:	S(C[4,5]C[4,5]C[4]C[5])(C[6a]C[6a]2)(O)2	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]C[5]C)(SC[6a]OO)	O(SC[4,5]C[6a]O)	S(C[4,5]C[4,5]C[4]C[5])(C[6a]C[6a]2)(O)2	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]C[5]C)(SC[6a]OO){5|H<1>}	O(SC[4,5]C[6a]O)	106.7615	1.460	2	106.7615	2.132	2	106.7615	2.132	2	106.7615	2.132	2	107.8443	2.294	8	107.6817	2.773	40
952	478	863	0:SP3_SP2_SP3	S	C[4,5]	O	4:3:1:1:	4:4:4:2:	4:	C[4,5]-4:C[6a]-3:O-1:O-1:	C[4,5]-4:C[4]-4:S-4:O[5]-2:	S-4:	S(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(O)2	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(SC[6a]OO)(O[5]C[5])	O(SC[4,5]C[6a]O)	S(C[4,5]C[4,5]C[4]O[5])(C[6a]C[6a]2)(O)2	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(SC[6a]OO)(O[5]C[5]){1|C<4>,5|H<1>}	O(SC[4,5]C[6a]O)	107.9408	0.530	4	107.9408	0.281	4	107.9408	0.281	4	107.9408	0.281	4	107.8443	2.294	8	107.6817	2.773	40
952	478	863	0:SP3_SP2_SP3	S	C[4,5]	O	4:3:1:1:	4:4:4:4:	4:	C[4,5]-4:C[6a]-3:O-1:O-1:	C[4,5]-4:C[4]-4:C[5]-4:S-4:	S-4:	S(C[4,5]C[4,5]C[4]C[5])(C[6a]C[6a]2)(O)2	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]C[5]CO)(SC[6a]OO)	O(SC[4,5]C[6a]O)	S(C[4,5]C[4,5]C[4]C[5])(C[6a]C[6a]2)(O)2	C[4,5](C[4,5]C[4]C[5]C)(C[4]C[4]HH)(C[5]C[5]CO)(SC[6a]OO){1|O<2>,5|H<1>}	O(SC[4,5]C[6a]O)	108.7340	3.019	2	108.7340	9.116	2	108.7340	9.116	2	108.7340	9.116	2	107.8443	2.294	8	107.6817	2.773	40
952	478	863	0:SP3_SP2_SP3	S	C[4,6]	O	4:3:1:1:	4:4:4:1:	4:	C[4,6]-4:C[6a]-3:O-1:O-1:	C[4,6,6]-4:C[4,6,6]-4:S-4:Cl-1:	S-4:	S(C[4,6]C[4,6,6]2Cl)(C[6a]C[6a]2)(O)2	C[4,6](C[4,6,6]C[4,6]C[6,6]H)2(SC[6a]OO)(Cl)	O(SC[4,6]C[6a]O)	S(C[4,6]C[4,6,6]2Cl)(C[6a]C[6a]2)(O)2	C[4,6](C[4,6,6]C[4,6]C[6,6]H)2(SC[6a]OO)(Cl){1|Cl<1>,1|C<4>,5|H<1>}	O(SC[4,6]C[6a]O)	107.3865	0.217	2	107.3865	0.047	2	107.3865	0.047	2	107.3865	0.047	2	107.3865	0.047	2	107.6817	2.773	40
952	478	863	0:SP3_SP2_SP3	S	C[4]	O	3:4:1:1:	4:3:4:4:	4:	C[6a]-3:C[4]-4:O-1:O-1:	C[4]-4:C[4]-3:C-4:S-4:	S-4:	S(C[6a]C[6a]2)(C[4]C[4]2C)(O)2	C[4](C[4]C[4]HH)(C[4]C[4]O)(CC[6a]CH)(SC[6a]OO)	O(SC[6a]C[4]O)	S(C[6a]C[6a]2)(C[4]C[4]2C)(O)2	C[4](C[4]C[4]HH)(C[4]C[4]O)(CC[6a]CH)(SC[6a]OO){2|H<1>}	O(SC[6a]C[4]O)	107.3990	0.950	2	107.3990	0.903	2	107.3990	0.903	2	107.3990	0.903	2	107.6580	3.161	30	107.6817	2.773	40
952	478	863	0:SP3_SP2_SP3	S	C[4]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[4]-4:O-1:O-1:	C[4]-4:C[4]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	C[4](C[4]C[4]HH)2(SC[6a]OO)(H)	O(SC[6a]C[4]O)	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	C[4](C[4]C[4]HH)2(SC[6a]OO)(H){1|C<3>,1|H<1>}	O(SC[6a]C[4]O)	108.4765	1.191	2	108.3465	1.133	6	108.3465	1.133	6	108.3465	1.133	6	107.6580	3.161	30	107.6817	2.773	40
952	478	863	0:SP3_SP2_SP3	S	C[4]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[4]-4:O-1:O-1:	C[4]-4:C[4]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	C[4](C[4]C[4]HH)2(SC[6a]OO)(H)	O(SC[6a]C[4]O)	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	C[4](C[4]C[4]HH)2(SC[6a]OO)(H){1|Co<5>,1|H<1>}	O(SC[6a]C[4]O)	107.5270	1.370	2	108.3465	1.133	6	108.3465	1.133	6	108.3465	1.133	6	107.6580	3.161	30	107.6817	2.773	40
952	478	863	0:SP3_SP2_SP3	S	C[4]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[4]-4:O-1:O-1:	C[4]-4:C[4]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	C[4](C[4]C[4]HH)2(SC[6a]OO)(H)	O(SC[6a]C[4]O)	S(C[6a]C[6a]2)(C[4]C[4]2H)(O)2	C[4](C[4]C[4]HH)2(SC[6a]OO)(H){1|H<1>,1|N<3>}	O(SC[6a]C[4]O)	109.0360	0.202	2	108.3465	1.133	6	108.3465	1.133	6	108.3465	1.133	6	107.6580	3.161	30	107.6817	2.773	40
952	478	863	0:SP3_SP2_SP3	S	C[4]	O	4:1:1:1:	4:4:4:1:	4:	C[4]-4:Cl-1:O-1:O-1:	C[4,5]-4:C[4]-4:S-4:H-1:	S-4:	S(C[4]C[4,5]C[4]H)(Cl)(O)2	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]HH)(SClOO)(H)	O(SC[4]ClO)	S(C[4]C[4,5]C[4]H)(Cl)(O)2	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]HH)(SClOO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	O(SC[4]ClO)	109.5825	0.363	2	109.5825	0.132	2	109.5825	0.132	2	109.5072	0.279	4	107.6580	3.161	30	107.6817	2.773	40
952	478	863	0:SP3_SP2_SP3	S	C[4]	O	4:1:1:1:	4:4:4:1:	4:	C[4]-4:F-1:O-1:O-1:	C[4,6]-4:C[4]-4:S-4:H-1:	S-4:	S(C[4]C[4,6]C[4]H)(F)(O)2	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]HH)(SFOO)(H)	O(SC[4]FO)	S(C[4]C[4,6]C[4]H)(F)(O)2	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]HH)(SFOO)(H){1|C<3>,1|N<3>,2|H<1>}	O(SC[4]FO)	109.4320	0.826	2	109.4320	0.682	2	109.4320	0.682	2	109.5072	0.279	4	107.6580	3.161	30	107.6817	2.773	40
952	478	863	0:SP3_SP2_SP3	S	C[4]	O	4:3:1:1:	4:4:4:1:	4:	C[4]-4:C[6a]-3:O-1:O-1:	C[4,5]-4:C[4]-4:S-4:H-1:	S-4:	S(C[4]C[4,5]C[4]H)(C[6a]C[6a]2)(O)2	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(SC[6a]OO)(H)	O(SC[6a]C[4]O)	S(C[4]C[4,5]C[4]H)(C[6a]C[6a]2)(O)2	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]CH)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	O(SC[6a]C[4]O)	107.1030	0.670	2	107.1030	0.449	2	107.1030	0.449	2	107.5849	3.248	8	107.6580	3.161	30	107.6817	2.773	40
952	478	863	0:SP3_SP2_SP3	S	C[4]	O	4:3:1:1:	4:4:4:1:	4:	C[4]-4:C[6a]-3:O-1:O-1:	C[4,6]-4:C[4]-4:S-4:H-1:	S-4:	S(C[4]C[4,6]C[4]H)(C[6a]C[6a]2)(O)2	C[4](C[4,6]C[4,6]C[6]O)(C[4]C[4,6]HH)(SC[6a]OO)(H)	O(SC[6a]C[4]O)	S(C[4]C[4,6]C[4]H)(C[6a]C[6a]2)(O)2	C[4](C[4,6]C[4,6]C[6]O)(C[4]C[4,6]HH)(SC[6a]OO)(H){1|H<1>,4|C<4>}	O(SC[6a]C[4]O)	109.3325	1.175	2	108.9127	1.593	4	108.9127	1.593	4	107.5849	3.248	8	107.6580	3.161	30	107.6817	2.773	40
952	478	863	0:SP3_SP2_SP3	S	C[4]	O	4:3:1:1:	4:4:4:1:	4:	C[4]-4:C[6a]-3:O-1:O-1:	C[4,6]-4:C[4]-4:S-4:H-1:	S-4:	S(C[4]C[4,6]C[4]H)(C[6a]C[6a]2)(O)2	C[4](C[4,6]C[4,6]C[6]O)(C[4]C[4,6]HH)(SC[6a]OO)(H)	O(SC[6a]C[4]O)	S(C[4]C[4,6]C[4]H)(C[6a]C[6a]2)(O)2	C[4](C[4,6]C[4,6]C[6]O)(C[4]C[4,6]HH)(SC[6a]OO)(H){2|C<4>,3|H<1>}	O(SC[6a]C[4]O)	108.4930	1.642	2	108.9127	1.593	4	108.9127	1.593	4	107.5849	3.248	8	107.6580	3.161	30	107.6817	2.773	40
952	478	863	0:SP3_SP2_SP3	S	C[4]	O	4:3:1:1:	4:4:4:1:	4:	C[4]-4:C[6a]-3:O-1:O-1:	C[4]-4:S[4]-4:S-4:F-1:	S-4:	S(C[4]C[4]S[4]F)(C[6a]C[6a]2)(O)2	C[4](C[4]C[4]HH)(S[4]C[4]OO)(SC[6a]OO)(F)	O(SC[6a]C[4]O)	S(C[4]C[4]S[4]F)(C[6a]C[6a]2)(O)2	C[4](C[4]C[4]HH)(S[4]C[4]OO)(SC[6a]OO)(F){2|H<1>}	O(SC[6a]C[4]O)	105.4110	0.734	2	105.4110	0.539	2	105.4110	0.539	2	107.5849	3.248	8	107.6580	3.161	30	107.6817	2.773	40
952	478	863	0:SP3_SP2_SP3	S	C[4]	O	4:4:1:1:	3:4:4:4:	4:	C[4]-4:C-4:O-1:O-1:	N[4]-3:C[4]-4:S-4:S-4:	S-4:	S(C[4]C[4]N[4]S)(CH3)(O)2	C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(SCOO)2	O(SC[4]CO)	S(C[4]C[4]N[4]S)(CH3)(O)2	C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(SCOO)2{1|O<1>,2|C<3>}	O(SC[4]CO)	105.8063	1.030	8	105.8063	1.061	8	105.8063	1.061	8	105.8063	1.061	8	107.6580	3.161	30	107.6817	2.773	40
952	478	863	0:SP3_SP2_SP3	S	C[4]	O	4:4:1:1:	4:3:3:4:	4:	C[4]-4:C-4:O-1:O-1:	C[4]-4:C[6a]-3:C[4]-3:S-4:	S-4:	S(C[4]C[6a]C[4]2)(CF3)(O)2	C[4](C[4]C[6a]N[4]H)(C[6a]C[6a]2)(C[4]N[4]O)(SCOO)	O(SC[4]CO)	S(C[4]C[6a]C[4]2)(CF3)(O)2	C[4](C[4]C[6a]N[4]H)(C[6a]C[6a]2)(C[4]N[4]O)(SCOO){2|H<1>,5|C<3>}	O(SC[4]CO)	109.8530	0.564	2	109.8530	0.318	2	109.8530	0.318	2	109.8530	0.318	2	107.6580	3.161	30	107.6817	2.773	40
952	486	486	0:SP3_SP3_SP3	S	C[3]	C[3]	4:4:1:1:	4:2:4:3:	4:2:4:3:	C[3]-4:C[3]-4:O-1:O-1:	C[3]-4:O[3]-2:S-4:C-3:	C[3]-4:O[3]-2:S-4:C-3:	S(C[3]C[3]O[3]C)2(O)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O)	S(C[3]C[3]O[3]C)2(O)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O){2|C<3>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O){2|C<3>}	103.3440	0.000	1	103.3440	0.000	1	103.3440	0.000	1	103.3440	0.000	1	103.3440	0.000	1	103.3440	0.000	1
952	486	490	0:SP3_SP3_SP3	S	C[3]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:H-1:	S-4:H-1:H-1:H-1:	S(C[3]C[3]2H)(CH3)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H)	C(SC[3]OO)(H)3	S(C[3]C[3]2H)(CH3)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H){2|C<3>}	C(SC[3]OO)(H)3	102.7990	0.000	1	102.7990	0.000	1	102.7990	0.000	1	102.7990	0.000	1	102.7990	0.000	1	102.7990	0.000	1
952	486	643	0:SP3_SP2_SP3	S	C[3,3]	C[6a]	4:3:1:1:	4:4:4:4:	3:3:4:	C[3,3]-4:C[6a]-3:O-1:O-1:	C[3,3]-4:C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)2	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[3,3]OO)	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)2	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[3,3]OO){1|C<3>,2|H<1>}	104.7950	0.000	1	104.7950	0.000	1	103.8393	0.773	10	103.8393	0.773	10	103.8393	0.773	10	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3,3]	C[6a]	4:3:1:1:	4:4:4:4:	3:3:4:	C[3,3]-4:C[6a]-3:O-1:O-1:	C[3,3]-4:C[3]-4:C[3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)2	C[3,3](C[3,3]C[6a]C[3]2)(C[3]C[3,3]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[3,3]OO)	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)2	C[3,3](C[3,3]C[6a]C[3]2)(C[3]C[3,3]HH)2(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[3,3]OO){1|C<3>,2|H<1>}	103.7331	0.862	9	103.7331	0.743	9	103.8393	0.773	10	103.8393	0.773	10	103.8393	0.773	10	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3,4]	C[6a]	4:3:1:1:	4:4:4:4:	3:3:4:	C[3,4]-4:C[6a]-3:O-1:O-1:	C[3,4]-4:C[3]-4:C[4]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3,4]C[3,4]C[3]C[4])(C[6a]C[6a]2)(O)2	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[3,4]OO)	S(C[3,4]C[3,4]C[3]C[4])(C[6a]C[6a]2)(O)2	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[3,4]OO){1|C<3>,2|F<1>}	106.2000	0.044	2	106.2000	0.002	2	106.2000	0.002	2	106.2000	0.002	2	106.2000	0.002	2	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3,5]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SC[3,5]OO)	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]C)2(SC[3,5]OO){1|C<3>,2|H<1>}	106.9225	0.442	2	106.9225	0.195	2	105.9133	3.021	4	105.5972	2.640	12	105.4009	2.380	15	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3,5]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[3,5]OO)	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){4|C<4>,6|H<1>}	C[6a](C[6a]C[6a]H)2(SC[3,5]OO){1|C<3>,2|H<1>}	104.9040	2.189	2	104.9040	4.793	2	105.9133	3.021	4	105.5972	2.640	12	105.4009	2.380	15	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3,5]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SC[3,5]OO)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]C)2(SC[3,5]OO){1|C<3>,2|H<1>}	105.7605	2.467	2	105.7605	6.087	2	105.4393	2.769	8	105.5972	2.640	12	105.4009	2.380	15	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3,5]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]N)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SC[3,5]OO)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]N)(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]C)2(SC[3,5]OO){1|C<3>,2|H<1>}	107.3480	0.000	1	107.3480	0.000	1	105.4393	2.769	8	105.5972	2.640	12	105.4009	2.380	15	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3,5]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SC[3,5]OO)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]C)2(SC[3,5]OO){1|C<3>,2|H<1>}	104.9770	0.000	1	104.9770	0.000	1	105.4393	2.769	8	105.5972	2.640	12	105.4009	2.380	15	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3,5]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SC[3,5]OO)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]C)2(SC[3,5]OO){1|C<3>,2|H<1>}	103.8880	0.000	1	103.8880	0.000	1	105.4393	2.769	8	105.5972	2.640	12	105.4009	2.380	15	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3,5]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SC[3,5]OO)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]C)2(SC[3,5]OO){1|C<3>,2|H<1>}	107.3760	0.000	1	107.3760	0.000	1	105.4393	2.769	8	105.5972	2.640	12	105.4009	2.380	15	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3,5]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[3,5]OO)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]H)2(SC[3,5]OO){1|C<3>,2|H<1>}	104.2830	0.000	1	104.2830	0.000	1	105.4393	2.769	8	105.5972	2.640	12	105.4009	2.380	15	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3,5]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[3,5]OO)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]H)(SC[6a]OO){3|C<3>}	C[6a](C[6a]C[6a]H)2(SC[3,5]OO){1|C<3>,2|H<1>}	104.1210	0.000	1	104.1210	0.000	1	105.4393	2.769	8	105.5972	2.640	12	105.4009	2.380	15	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3,5]	C[6a]	4:3:1:1:	4:4:4:4:	3:3:4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[3,5]OO)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SC[3,5]OO){1|C<3>,2|H<1>}	104.9310	1.171	2	104.9310	1.371	2	104.6153	0.985	3	104.6153	0.985	3	105.4009	2.380	15	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3,5]	C[6a]	4:3:1:1:	4:4:4:4:	3:3:4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[3,5]OO)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(SC[6a]OO){1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SC[3,5]OO){1|C<3>,2|H<1>}	103.9840	0.000	1	103.9840	0.000	1	104.6153	0.985	3	104.6153	0.985	3	105.4009	2.380	15	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3,6]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[3,6]-4:C[6a]-3:O-1:O-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3,6]C[3,6,6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[3,6]OO)	S(C[3,6]C[3,6,6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SC[3,6]OO){1|C<3>,2|H<1>}	105.6540	0.000	1	105.6540	0.000	1	105.6540	0.000	1	106.5750	1.696	2	106.5750	1.696	2	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3,6]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[3,6]-4:C[6a]-3:O-1:O-1:	C[3,6]-4:C[3]-4:C[6]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[3,6]OO)	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|S<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SC[3,6]OO){1|C<3>,2|H<1>}	107.4960	0.000	1	107.4960	0.000	1	107.4960	0.000	1	106.5750	1.696	2	106.5750	1.696	2	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	3:4:1:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-3:C[3]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	105.5417	2.358	3	105.5417	5.560	3	105.5417	5.560	3	105.5417	5.560	3	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	102.3000	0.000	1	102.3000	0.000	1	103.5397	1.478	4	103.5397	1.478	4	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	103.6820	0.000	1	103.6820	0.000	1	103.5397	1.478	4	103.5397	1.478	4	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	104.0885	1.508	2	104.0885	2.275	2	103.5397	1.478	4	103.5397	1.478	4	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	3:4:1:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-3:S-4:C-3:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	105.8570	0.000	1	105.8570	0.000	1	105.8570	0.000	1	105.8570	0.000	1	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	103.6500	0.794	3	103.6500	0.630	3	105.1023	3.506	6	105.1023	3.506	6	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	105.0120	0.000	1	105.0120	0.000	1	105.1023	3.506	6	105.1023	3.506	6	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	107.3260	0.206	2	107.3260	0.043	2	105.1023	3.506	6	105.1023	3.506	6	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	3:4:1:1:	4:4:4:2:	3:3:4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:C-2:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CN)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CN)	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	104.8180	0.000	2	104.8180	0.000	2	105.1765	3.120	4	105.1765	3.120	4	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	3:4:1:1:	4:4:4:2:	3:3:4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:C-2:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]FH)(C[3]C[3]HH)(SC[6a]OO)(CN)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]FH)(C[3]C[3]HH)(SC[6a]OO)(CN)	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	103.4320	0.000	1	103.4320	0.000	1	105.1765	3.120	4	105.1765	3.120	4	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	3:4:1:1:	4:4:4:2:	3:3:4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:C-2:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)(CN)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)(CN){2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	107.6380	0.000	1	107.6380	0.000	1	105.1765	3.120	4	105.1765	3.120	4	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:C-3:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]HH)2(SC[6a]OO)(CCH)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]HH)2(SC[6a]OO)(CCH)	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	104.8360	0.187	2	104.8360	0.035	2	104.8360	0.035	2	104.8360	0.035	2	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:C-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	105.2560	0.000	1	105.2560	0.000	1	105.2560	0.000	1	105.2560	0.000	1	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	4:3:1:1:	3:4:4:2:	3:3:4:	C[3]-4:C[6a]-3:O-1:O-1:	C[3]-3:S-4:S-4:N[3]-2:	C[6a]-3:C[6a]-3:S-4:	S(C[3]C[3]N[3]S)(C[6a]C[6a]2)(O)2	C[3](C[3]C[6a]N[3])(SC[6a]OO)2(N[3]C[3])	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[3]C[3]N[3]S)(C[6a]C[6a]2)(O)2	C[3](C[3]C[6a]N[3])(SC[6a]OO)2(N[3]C[3]){2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	104.6180	1.471	2	104.6180	2.163	2	104.6180	2.163	2	104.6180	2.163	2	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[3]-4:C[6a]-3:O-1:O-1:	C[3]-4:N[3]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(SC[6a]OO)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	100.9480	0.000	1	100.9480	0.000	1	102.9310	7.865	2	102.9310	7.865	2	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[3]-4:C[6a]-3:O-1:O-1:	C[3]-4:N[3]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	104.9140	0.000	1	104.9140	0.000	1	102.9310	7.865	2	102.9310	7.865	2	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	4:3:1:1:	4:4:2:3:	3:3:4:	C[3]-4:C[6a]-3:O-1:O-1:	C[3]-4:S-4:O[3]-2:S-3:	C[6a]-3:C[6a]-3:S-4:	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)2	C[3](C[3]O[3]CH)(SC[6a]OO)(O[3]C[3])(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)2	C[3](C[3]O[3]CH)(SC[6a]OO)(O[3]C[3])(SC[6a]O)	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	104.7220	0.000	1	104.7220	0.000	1	104.7220	0.000	1	104.7220	0.000	1	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[3]-4:C[6a]-3:O-1:O-1:	C[3,5,6]-4:C[3,5,6]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)(O)2	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)(O)2	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a]OO)(H){1|O<2>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	102.2050	0.000	1	102.2050	0.000	1	102.2050	0.000	1	103.1765	1.888	2	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[3]-4:C[6a]-3:O-1:O-1:	C[3,6]-4:C[3]-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SC[3]OO)	S(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(SC[6a]OO)(H){2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SC[3]OO){1|C<3>,2|H<1>}	104.1480	0.000	1	104.1480	0.000	1	104.1480	0.000	1	103.1765	1.888	2	104.6094	2.820	28	104.7918	2.540	58
952	486	643	0:SP3_SP2_SP3	S	C[3x3]	C[6a]	4:3:1:1:	4:4:4:4:	3:3:4:	C[3x3]-4:C[6a]-3:O-1:O-1:	C[3x3]-4:C[3x3]-4:C[3x3]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)(O)2	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[3x3]OO)	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)(O)2	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SC[3x3]OO){1|C<3>,2|H<1>}	103.9090	0.000	1	103.9090	0.000	1	103.9090	0.000	1	103.9090	0.000	1	103.9090	0.000	1	104.7918	2.540	58