956	951	980	0:SP3_SP-NON_SP3	N	H	N[4]	4:4:1:	3:	4:4:3:1:	N[4]-4:C-4:H-1:	N-3:	Ga[4]-4:Ga[4]-4:N-3:H-1:	N(N[4]Ga[4]2H)(CH3)(H)	H(NN[4]C)	N[4](Ga[4]N[4]CC)2(NCH)(H)	N(N[4]Ga[4]2H)(CH3)(H)	H(NN[4]C)	N[4](Ga[4]N[4]CC)2(NCH)(H){1|H<1>,1|N<3>}	95.6634	8.369	2	95.6634	70.037	2	95.6634	70.037	2	95.6634	70.037	2	95.6634	70.037	2	95.6634	70.037	2
956	951	983	0:SP2_SP-NON_SP1	N	H	C	3:2:1:	3:	3:1:	C-3:C-2:H-1:	N-3:	N-3:N-1:	N(CNO)(CN)(H)	H(NCC)	C(NCH)(N)	N(CNO)(CN)(H)	H(NCC)	C(NCH)(N)	116.6200	0.000	1	116.6200	0.000	1	116.6200	0.000	1	119.8190	20.467	2	119.8840	8.397	4	119.8840	8.397	4
956	951	983	0:SP2_SP-NON_SP1	N	H	C	3:2:1:	3:	3:1:	C[6a]-3:C-2:H-1:	N-3:	N-3:N-1:	N(C[6a]C[6a]2)(CN)(H)	H(NC[6a]C)	C(NC[6a]H)(N)	N(C[6a]C[6a]2)(CN)(H)	H(NC[6a]C)	C(NC[6a]H)(N)	123.0180	0.000	1	123.0180	0.000	1	123.0180	0.000	1	119.8190	20.467	2	119.8840	8.397	4	119.8840	8.397	4
956	951	983	0:SP2_SP-NON_SP1	N	H	C	3:2:1:	3:	4:3:	C-3:C-2:H-1:	N-3:	C-4:N-3:	N(CCO)(CC)(H)	H(NCC)	C(CHHS)(NCH)	N(CCO)(CC)(H)	H(NCC)	C(CHHS)(NCH)	118.4150	0.000	1	118.4150	0.000	1	118.4150	0.000	1	118.4150	0.000	1	119.8840	8.397	4	119.8840	8.397	4
956	951	983	0:SP2_SP-NON_SP1	N	H	C	4:2:1:	3:	3:2:	C-4:C-2:H-1:	N-3:	N-3:O-2:	N(CC[6a]HH)(CO)(H)	H(NCC)	C(NCH)(OEu)	N(CC[6a]HH)(CO)(H)	H(NCC)	C(NCH)(OEu)	121.4830	0.000	1	121.4830	0.000	1	121.4830	0.000	1	121.4830	0.000	1	119.8840	8.397	4	119.8840	8.397	4
956	951	983	0:SP3_SP-NON_SP1	N	H	C	2:1:1:	3:	3:2:	C-2:H-1:H-1:	N-3:	N-3:C-2:	N(CC)(H)2	H(NCH)	C(NHH)(CH)	N(CC)(H)2	H(NCH)	C(NHH)(CH)	110.0365	1.957	2	110.0365	3.828	2	110.0365	3.828	2	110.0365	3.828	2	115.7407	44.661	4	115.7407	44.661	4
956	951	983	0:SP3_SP-NON_SP1	N	H	C	4:2:1:	3:	3:1:	S-4:C-2:H-1:	N-3:	N-3:N-1:	N(SC[6a]CO)(CN)(H)	H(NCS)	C(NHS)(N)	N(SC[6a]CO)(CN)(H)	H(NCS)	C(NHS)(N)	121.4450	0.000	2	121.4450	0.000	2	121.4450	0.000	2	121.4450	0.000	2	115.7407	44.661	4	115.7407	44.661	4
956	951	984	0:SP3_SP-NON_SP-NON	N	H	Ga	3:4:1:	3:	4:3:3:1:	C[6a]-3:Ga-4:H-1:	N-3:	N[3x6]-4:N-3:N-3:H-1:	N(C[6a]C[6a]2)(GaN[3x6]HN)(H)	H(NC[6a]Ga)	Ga(N[3x6]C[6,6]3)(NC[6a]H)2(H)	N(C[6a]C[6a]2)(GaN[3x6]HN)(H)	H(NC[6a]Ga)	Ga(N[3x6]C[6,6]3)(NC[6a]H)2(H)	110.2405	7.438	2	110.2405	55.325	2	110.2405	55.325	2	110.2405	55.325	2	110.2405	55.325	2	110.2405	55.325	2
956	951	990	0:SP3_SP-NON_SP2	N	H	As	3:2:1:	3:	4:3:	C[6a]-3:As-2:H-1:	N-3:	C-4:N-3:	N(C[6a]C[6a]2)(AsC)(H)	H(NC[6a]As)	As(CC[6]CH)(NC[6a]H)	N(C[6a]C[6a]2)(AsC)(H)	H(NC[6a]As)	As(CC[6]CH)(NC[6a]H)	113.3860	0.000	1	113.3860	0.000	1	113.3860	0.000	1	113.3860	0.000	1	113.3860	0.000	1	113.3860	0.000	1
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	2:2:3:1:	C-3:P-4:H-1:	N-3:	N-2:N-2:N-3:O-1:	N(CC[6a]O)(PNNO)(H)	H(NCP)	P(NC[6])2(NCH)(O)	N(CC[6a]O)(PNNO)(H)	H(NCP)	P(NC[6])2(NCH)(O)	123.6440	0.000	1	123.6440	0.000	1	123.6440	0.000	1	119.1113	16.478	3	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	2:2:3:1:	C-3:P-4:H-1:	N-3:	O-2:O-2:N-3:S-1:	N(CC[6a]O)(POOS)(H)	H(NCP)	P(OC[6a])2(NCH)(S)	N(CC[6a]O)(POOS)(H)	H(NCP)	P(OC[6a])2(NCH)(S)	116.8450	1.462	2	116.8450	2.138	2	116.8450	2.138	2	119.1113	16.478	3	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:2:1:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:O-2:O-1:O-1:	N(C[6a]C[6a]2)(PO3)(H)	H(NC[6a]P)	P(NC[6a]H)(OC)(O)2	N(C[6a]C[6a]2)(PO3)(H)	H(NC[6a]P)	P(NC[6a]H)(OC)(O)2	116.0920	1.083	4	116.0920	1.173	4	116.0920	1.173	4	116.0920	1.173	4	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:2:2:1:	C-3:P-4:H-1:	N-3:	N-3:O-2:O-2:O-1:	N(CC[6a]O)(PO3)(H)	H(NCP)	P(NCH)(OC)2(O)	N(CC[6a]O)(PO3)(H)	H(NCP)	P(NCH)(OC)2(O)	118.3980	0.000	1	118.3980	0.000	1	118.3980	0.000	1	114.9442	13.694	18	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:2:2:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-2:N-2:Cl-1:	N(C[6a]C[6a]2)(PClNN)(H)	H(NC[6a]P)	P(NC[6a]H)(NP)2(Cl)	N(C[6a]C[6a]2)(PClNN)(H)	H(NC[6a]P)	P(NC[6a]H)(NP)2(Cl)	113.5310	1.469	2	113.5310	2.159	2	113.5310	2.159	2	114.9442	13.694	18	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:2:2:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:O-2:N-2:O-1:	N(C[6a]C[6a]2)(PNOO)(H)	H(NC[6a]P)	P(NC[6a]H)(OC[6a])(NC)(O)	N(C[6a]C[6a]2)(PNOO)(H)	H(NC[6a]P)	P(NC[6a]H)(OC[6a])(NC)(O)	120.2620	0.000	1	120.2620	0.000	1	120.2620	0.000	1	114.9442	13.694	18	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:2:2:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:O-2:O-2:O-1:	N(C[6a]C[6a]2)(PO3)(H)	H(NC[6a]P)	P(NC[6a]H)(OC)2(O)	N(C[6a]C[6a]2)(PO3)(H)	H(NC[6a]P)	P(NC[6a]H)(OC)2(O)	113.1437	4.152	3	113.1437	17.240	3	113.3306	13.109	10	114.9442	13.694	18	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:2:2:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:O-2:O-2:O-1:	N(C[6a]C[6a]2)(PO3)(H)	H(NC[6a]P)	P(NC[6a]H)(OC[6a])2(O)	N(C[6a]C[6a]2)(PO3)(H)	H(NC[6a]P)	P(NC[6a]H)(OC[6a])2(O)	113.4107	3.727	7	113.4107	13.892	7	113.3306	13.109	10	114.9442	13.694	18	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:2:2:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:O-2:O-2:S-1:	N(C[6a]C[6a]2)(POOS)(H)	H(NC[6a]P)	P(NC[6a]H)(OC)2(S)	N(C[6a]C[6a]2)(POOS)(H)	H(NC[6a]P)	P(NC[6a]H)(OC)2(S)	117.4920	2.342	4	117.4920	5.483	4	117.4920	5.483	4	114.9442	13.694	18	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:2:2:2:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-2:O-2:O-2:	N(C[6a]C[6a]2)(PNOO)(H)	H(NC[6a]P)	P(NC[6a]H)(NC[6a])(OC[6a])2	N(C[6a]C[6a]2)(PNOO)(H)	H(NC[6a]P)	P(NC[6a]H)(NC[6a])(OC[6a])2	114.2250	0.000	1	114.2250	0.000	1	114.2250	0.000	1	115.5870	1.541	3	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:2:2:2:	C[6a]-3:P-4:H-1:	N-3:	N-3:O-2:O-2:O-2:	N(C[6a]C[6a]2)(PO3)(H)	H(NC[6a]P)	P(NC[6a]H)(OB)(OC)2	N(C[6a]C[6a]2)(PO3)(H)	H(NC[6a]P)	P(NC[6a]H)(OB)(OC)2	116.2680	0.547	2	116.2680	0.300	2	116.2680	0.300	2	115.5870	1.541	3	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:2:3:2:	C[6a]-3:P-4:H-1:	N-3:	N-3:O-2:N-3:O-2:	N(C[6a]C[6a]2)(PNOO)(H)	H(NC[6a]P)	P(NC[6a]H)(OC[6a])(NCH)(OSn)	N(C[6a]C[6a]2)(PNOO)(H)	H(NC[6a]P)	P(NC[6a]H)(OC[6a])(NCH)(OSn)	115.9750	0.000	1	115.9750	0.000	1	115.9750	0.000	1	115.9750	0.000	1	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:2:4:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-2:C-4:S-1:	N(C[6a]C[6a]2)(PCNS)(H)	H(NC[6a]P)	P(NC[6a]H)(NC[6a])(CH3)(S)	N(C[6a]C[6a]2)(PCNS)(H)	H(NC[6a]P)	P(NC[6a]H)(NC[6a])(CH3)(S)	114.6040	0.000	1	114.6040	0.000	1	114.6040	0.000	1	114.6040	0.000	1	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:2:1:	C[6]-3:P-4:H-1:	N-3:	N-3:N-3:O-2:O-1:	N(C[6]C[6]N[6])(PNOO)(H)	H(NC[6]P)	P(NC[6]H)2(ONi)(O)	N(C[6]C[6]N[6])(PNOO)(H)	H(NC[6]P)	P(NC[6]H)2(ONi)(O)	118.7140	1.526	2	118.7140	2.328	2	118.7140	2.328	2	116.5745	5.221	21	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:2:1:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PC[6a]OO)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)(NC[6a]H)(OC[6])(O)	N(C[6a]C[6a]2)(PC[6a]OO)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)(NC[6a]H)(OC[6])(O)	116.5120	0.000	1	116.5120	0.000	1	116.5120	0.000	1	116.5745	5.221	21	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:2:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PNOO)(H)	H(NC[6a]P)	P(NC[6a]H)(NC[6]C)(OC[6a])(O)	N(C[6a]C[6a]2)(PNOO)(H)	H(NC[6a]P)	P(NC[6a]H)(NC[6]C)(OC[6a])(O)	118.4080	0.000	1	118.4080	0.000	1	116.5166	6.242	14	116.5745	5.221	21	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:2:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PNOO)(H)	H(NC[6a]P)	P(NC[6a]H)2(OC)(O)	N(C[6a]C[6a]2)(PNOO)(H)	H(NC[6a]P)	P(NC[6a]H)2(OC)(O)	116.6060	0.000	1	116.6060	0.000	1	116.5166	6.242	14	116.5745	5.221	21	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:2:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PNOO)(H)	H(NC[6a]P)	P(NC[6a]H)2(OC[6a])(O)	N(C[6a]C[6a]2)(PNOO)(H)	H(NC[6a]P)	P(NC[6a]H)2(OC[6a])(O)	116.1305	2.038	6	116.1305	4.154	6	116.5166	6.242	14	116.5745	5.221	21	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:2:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PNOO)(H)	H(NC[6a]P)	P(NC[6a]H)2(OP)(O)	N(C[6a]C[6a]2)(PNOO)(H)	H(NC[6a]P)	P(NC[6a]H)2(OP)(O)	116.5727	3.343	6	116.5727	11.176	6	116.5166	6.242	14	116.5745	5.221	21	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:2:1:	C[6a]-3:P-4:H-1:	N-3:	N[6]-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PN[6]OO)(H)	H(NC[6a]P)	P(N[6]C[6]2)(NC[6a]H)(OC[6a])(O)	N(C[6a]C[6a]2)(PN[6]OO)(H)	H(NC[6a]P)	P(N[6]C[6]2)(NC[6a]H)(OC[6a])(O)	115.7230	1.715	4	115.7230	2.942	4	115.7230	2.942	4	116.5745	5.221	21	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C-3:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(CC[6a]O)(PNNO)(H)	H(NCP)	P(NCC)2(NCH)(O)	N(CC[6a]O)(PNNO)(H)	H(NCP)	P(NCC)2(NCH)(O)	114.1859	1.549	16	114.1859	2.400	16	115.7186	5.554	34	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C-3:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(CC[6a]O)(PNNO)(H)	H(NCP)	P(NCH)3(O)	N(CC[6a]O)(PNNO)(H)	H(NCP)	P(NCH)3(O)	117.9460	1.968	10	117.9460	3.873	10	115.7186	5.554	34	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C-3:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(CC[6a]O)(PNNO)(H)	H(NCP)	P(NC[6]C)2(NCH)(O)	N(CC[6a]O)(PNNO)(H)	H(NCP)	P(NC[6]C)2(NCH)(O)	114.7498	0.855	5	114.7498	0.731	5	115.7186	5.554	34	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C-3:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(CC[6a]O)(PNNO)(H)	H(NCP)	P(NC[6]H)2(NCH)(O)	N(CC[6a]O)(PNNO)(H)	H(NCP)	P(NC[6]H)2(NCH)(O)	118.6180	0.000	1	118.6180	0.000	1	115.7186	5.554	34	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C-3:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(CC[6a]O)(PNNO)(H)	H(NCP)	P(NC[6a]H)2(NCH)(O)	N(CC[6a]O)(PNNO)(H)	H(NCP)	P(NC[6a]H)2(NCH)(O)	117.8160	0.642	2	117.8160	0.412	2	115.7186	5.554	34	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[6]C[6]2)(PC[6a]2O)(H)	H(NC[6]P)	P(C[6a]C[6a]2)2(NC[6]H)(O)	N(C[6]C[6]2)(PC[6a]2O)(H)	H(NC[6]P)	P(C[6a]C[6a]2)2(NC[6]H)(O)	117.4020	0.000	1	117.4020	0.000	1	120.0273	5.648	3	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[6]C[6]N[6])(PC[6a]2O)(H)	H(NC[6]P)	P(C[6a]C[6a]2)2(NC[6]H)(O)	N(C[6]C[6]N[6])(PC[6a]2O)(H)	H(NC[6]P)	P(C[6a]C[6a]2)2(NC[6]H)(O)	121.3400	0.979	2	121.3400	0.958	2	120.0273	5.648	3	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[6]C[6]N[6])(PC[6a]2S)(H)	H(NC[6]P)	P(C[6a]C[6a]2)2(NC[6]H)(S)	N(C[6]C[6]N[6])(PC[6a]2S)(H)	H(NC[6]P)	P(C[6a]C[6a]2)2(NC[6]H)(S)	117.6080	0.000	1	117.6080	0.000	1	117.6080	0.000	1	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)3(O)	N(C[6]C[6]2)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)3(O)	116.4067	0.476	16	116.4067	0.227	16	116.4067	0.227	16	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(PC[6a]2O)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(O)	N(C[6a]C[6a]2)(PC[6a]2O)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(O)	117.4328	2.363	9	117.4328	5.584	9	117.6574	4.832	11	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[6a]C[6a]N[6a])(PC[6a]2O)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(O)	N(C[6a]C[6a]N[6a])(PC[6a]2O)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(O)	118.6680	1.073	2	118.6680	1.152	2	117.6574	4.832	11	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[6a]C[6a,6a]C[6a])(PC[6a]2S)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(S)	N(C[6a]C[6a,6a]C[6a])(PC[6a]2S)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(S)	116.5100	0.000	1	116.5100	0.000	1	117.0090	0.862	5	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[6a]C[6a]2)(PC[6a]2S)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(S)	N(C[6a]C[6a]2)(PC[6a]2S)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(S)	117.7060	0.141	2	117.7060	0.020	2	117.0090	0.862	5	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[6a]C[6a]N[6a])(PC[6a]2S)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(S)	N(C[6a]C[6a]N[6a])(PC[6a]2S)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(S)	116.5615	1.344	2	116.5615	1.807	2	117.0090	0.862	5	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(C[6a]C[6a,6a]C[6a])(PC[6a]2Se)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(Se)	N(C[6a]C[6a,6a]C[6a])(PC[6a]2Se)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(Se)	116.3400	0.000	1	116.3400	0.000	1	116.2358	0.918	6	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(C[6a]C[6a]2)(PC[6a]2Se)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(Se)	N(C[6a]C[6a]2)(PC[6a]2Se)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(Se)	116.0163	1.225	3	116.0163	1.501	3	116.2358	0.918	6	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(C[6a]C[6a]N[6a])(PC[6a]2Se)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(Se)	N(C[6a]C[6a]N[6a])(PC[6a]2Se)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(Se)	116.5130	1.130	2	116.5130	1.277	2	116.2358	0.918	6	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PC[6a]NO)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)(NC[6a]H)(NCH)(O)	N(C[6a]C[6a]2)(PC[6a]NO)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)(NC[6a]H)(NCH)(O)	117.3570	0.617	2	117.3570	0.380	2	116.7993	1.203	8	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PC[6a]NO)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)(NC[6a]H)2(O)	N(C[6a]C[6a]2)(PC[6a]NO)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)(NC[6a]H)2(O)	116.6382	1.518	4	116.6382	2.304	4	116.7993	1.203	8	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:N-3:N-3:O-1:	N(C[6a]C[6a]N[6a])(PC[6a]NO)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)(NC[6a]H)2(O)	N(C[6a]C[6a]N[6a])(PC[6a]NO)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)(NC[6a]H)2(O)	116.5635	0.537	2	116.5635	0.288	2	116.7993	1.203	8	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)(NCC)2(O)	N(C[6a]C[6a]2)(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)(NCC)2(O)	120.2320	0.000	1	120.2320	0.000	1	116.4947	4.519	43	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)(NCH)2(O)	N(C[6a]C[6a]2)(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)(NCH)2(O)	118.9120	0.000	1	118.9120	0.000	1	116.4947	4.519	43	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)(NC[6]C)(NC[6]H)(O)	N(C[6a]C[6a]2)(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)(NC[6]C)(NC[6]H)(O)	115.5137	2.126	3	115.5137	4.520	3	116.4947	4.519	43	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)2(NCC)(O)	N(C[6a]C[6a]2)(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)2(NCC)(O)	116.5265	1.094	4	116.5265	1.196	4	116.4947	4.519	43	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)2(NCH)(O)	N(C[6a]C[6a]2)(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)2(NCH)(O)	116.8471	3.504	8	116.8471	12.278	8	116.4947	4.519	43	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)2(NC[6a]P)(O)	N(C[6a]C[6a]2)(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)2(NC[6a]P)(O)	114.7980	2.000	5	114.7980	3.999	5	116.4947	4.519	43	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)3(O)	N(C[6a]C[6a]2)(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)3(O)	116.2840	0.923	14	116.2840	0.852	14	116.4947	4.519	43	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]N[6a])(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)3(O)	N(C[6a]C[6a]N[6a])(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)3(O)	117.2484	1.892	7	117.2484	3.580	7	116.4947	4.519	43	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:S-1:	N(C[6a]C[6a]2)(PNNS)(H)	H(NC[6a]P)	P(NC[6a]H)3(S)	N(C[6a]C[6a]2)(PNNS)(H)	H(NC[6a]P)	P(NC[6a]H)3(S)	116.5025	1.125	11	116.5025	1.266	11	116.5025	1.266	11	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:Se-1:	N(C[6a]C[6a]2)(PSeNN)(H)	H(NC[6a]P)	P(NC[6a]H)3(Se)	N(C[6a]C[6a]2)(PSeNN)(H)	H(NC[6a]P)	P(NC[6a]H)3(Se)	116.2373	0.589	3	116.2373	0.346	3	116.2373	0.346	3	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	N[6]-3:N[6]-3:N-3:O-1:	N(C[6a]C[6a]2)(PN[6]2O)(H)	H(NC[6a]P)	P(N[6]C[6]2)2(NC[6a]H)(O)	N(C[6a]C[6a]2)(PN[6]2O)(H)	H(NC[6a]P)	P(N[6]C[6]2)2(NC[6a]H)(O)	117.3264	0.943	5	117.3264	0.888	5	117.3264	0.888	5	116.5196	3.791	146	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:2:	C[6]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-2:	N(C[6]C[6]N[6])(PC[6a]2O)(H)	H(NC[6]P)	P(C[6a]C[6a]2)2(NC[6]H)(OCo)	N(C[6]C[6]N[6])(PC[6a]2O)(H)	H(NC[6]P)	P(C[6a]C[6a]2)2(NC[6]H)(OCo)	117.8310	0.000	1	117.8310	0.000	1	117.8310	0.000	1	116.8264	3.356	7	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:2:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:S-2:	N(C[6a]C[6a]2)(PC[6a]2S)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(SPd)	N(C[6a]C[6a]2)(PC[6a]2S)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(SPd)	112.9990	0.000	1	112.9990	0.000	1	112.9990	0.000	1	116.8264	3.356	7	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:2:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:N-2:	N(C[6a]C[6a]2)(PN3)(H)	H(NC[6a]P)	P(NC[6a]Li)(NC[6a]H)2(NC[6a])	N(C[6a]C[6a]2)(PN3)(H)	H(NC[6a]P)	P(NC[6a]Li)(NC[6a]H)2(NC[6a])	117.7275	1.039	2	117.7275	1.079	2	117.3910	0.720	5	116.8264	3.356	7	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:2:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:N-2:	N(C[6a]C[6a]N[6a])(PN3)(H)	H(NC[6a]P)	P(NC[6a]H)3(NC[6a])	N(C[6a]C[6a]N[6a])(PN3)(H)	H(NC[6a]P)	P(NC[6a]H)3(NC[6a])	117.1667	0.844	3	117.1667	0.713	3	117.3910	0.720	5	116.8264	3.356	7	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:3:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(PC[6a]3)(H)	H(NC[6a]P)	P(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)2(NC[6a]H)	N(C[6a]C[6a]2)(PC[6a]3)(H)	H(NC[6a]P)	P(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)2(NC[6a]H)	115.0210	0.000	1	115.0210	0.000	1	115.9365	1.676	2	116.1687	10.505	7	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:3:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(PC[6a]3)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)3(NC[6a]H)	N(C[6a]C[6a]2)(PC[6a]3)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)3(NC[6a]H)	116.8520	0.000	1	116.8520	0.000	1	115.9365	1.676	2	116.1687	10.505	7	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:3:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:C-3:	N(C[6a]C[6a]2)(PC[6a]2C)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(CCP)	N(C[6a]C[6a]2)(PC[6a]2C)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(CCP)	109.2720	0.000	1	109.2720	0.000	1	109.2720	0.000	1	116.1687	10.505	7	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:3:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:N-3:	N(C[6a]C[6a]2)(PN3)(H)	H(NC[6a]P)	P(NC[6a]H)4	N(C[6a]C[6a]2)(PN3)(H)	H(NC[6a]P)	P(NC[6a]H)4	118.0090	0.213	4	118.0090	0.045	4	118.0090	0.045	4	116.1687	10.505	7	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:4:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:C-4:	N(C[6a]C[6a]2)(PC[6a]2C)(H)	H(NC[6a]P)	P(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)(CH3)	N(C[6a]C[6a]2)(PC[6a]2C)(H)	H(NC[6a]P)	P(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)(CH3)	107.0750	9.591	2	107.0750	91.991	2	112.0960	66.963	4	112.0960	66.963	4	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:4:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:C-4:	N(C[6a]C[6a]2)(PC[6a]2C)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(CH3)	N(C[6a]C[6a]2)(PC[6a]2C)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(CH3)	119.1240	0.000	1	119.1240	0.000	1	112.0960	66.963	4	112.0960	66.963	4	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:4:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:C-4:	N(C[6a]C[6a]2)(PC[6a]2C)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(CHHP)	N(C[6a]C[6a]2)(PC[6a]2C)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(CHHP)	115.1100	0.000	1	115.1100	0.000	1	112.0960	66.963	4	112.0960	66.963	4	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:4:4:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:N-3:C-4:C-4:	N(C[6a]C[6a]2)(PC[6a]CC)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)(NC[6a]H)(CH3)2	N(C[6a]C[6a]2)(PC[6a]CC)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)(NC[6a]H)(CH3)2	117.7040	0.000	1	117.7040	0.000	1	117.7040	0.000	1	117.7040	0.000	1	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:4:4:1:	C[6]-3:P-4:H-1:	N-3:	N-3:C-4:C-4:O-1:	N(C[6]C[6]N[6])(PCCO)(H)	H(NC[6]P)	P(NC[6]H)(CC3)2(O)	N(C[6]C[6]N[6])(PCCO)(H)	H(NC[6]P)	P(NC[6]H)(CC3)2(O)	115.2260	0.000	1	115.2260	0.000	1	115.2260	0.000	1	116.0293	1.541	9	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:4:4:1:	C[6]-3:P-4:H-1:	N-3:	N-3:C-4:C-4:S-1:	N(C[6]C[6]N[6])(PCCS)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(S)	N(C[6]C[6]N[6])(PCCS)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(S)	116.1140	1.165	2	116.1140	1.358	2	116.1140	1.358	2	116.0293	1.541	9	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:4:4:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:C-4:C-4:O-1:	N(C[6a]C[6a]N[6a])(PCCO)(H)	H(NC[6a]P)	P(NC[6a]H)(CCCH)2(O)	N(C[6a]C[6a]N[6a])(PCCO)(H)	H(NC[6a]P)	P(NC[6a]H)(CCCH)2(O)	115.3680	2.615	2	115.3680	6.838	2	115.3680	6.838	2	116.0293	1.541	9	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:4:4:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:C-4:C-4:S-1:	N(C[6a]C[6a]N[6a])(PCCS)(H)	H(NC[6a]P)	P(NC[6a]H)(CCCH)2(S)	N(C[6a]C[6a]N[6a])(PCCS)(H)	H(NC[6a]P)	P(NC[6a]H)(CCCH)2(S)	116.2815	0.531	2	116.2815	0.282	2	116.6903	0.642	3	116.0293	1.541	9	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:4:4:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:C-4:C-4:S-1:	N(C[6a]C[6a]N[6a])(PCCS)(H)	H(NC[6a]P)	P(NC[6a]H)(CH3)2(S)	N(C[6a]C[6a]N[6a])(PCCS)(H)	H(NC[6a]P)	P(NC[6a]H)(CH3)2(S)	117.5080	0.000	1	117.5080	0.000	1	116.6903	0.642	3	116.0293	1.541	9	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:4:4:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:C-4:C-4:Se-1:	N(C[6a]C[6a]N[6a])(PSeCC)(H)	H(NC[6a]P)	P(NC[6a]H)(CCCH)2(Se)	N(C[6a]C[6a]N[6a])(PSeCC)(H)	H(NC[6a]P)	P(NC[6a]H)(CCCH)2(Se)	116.0030	0.000	1	116.0030	0.000	1	116.0030	0.000	1	116.0293	1.541	9	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:4:4:2:	C[6]-3:P-4:H-1:	N-3:	N-3:C-4:C-4:O-2:	N(C[6]C[6]N[6])(PCCO)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(OFe)	N(C[6]C[6]N[6])(PCCO)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(OFe)	115.6910	0.298	2	115.6910	0.089	2	115.6910	0.089	2	115.2627	1.444	8	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:4:4:2:	C[6]-3:P-4:H-1:	N-3:	N-3:C-4:C-4:S-2:	N(C[6]C[6]N[6])(PCCS)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(SCu)	N(C[6]C[6]N[6])(PCCS)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(SCu)	115.4695	0.244	2	115.4695	0.060	2	114.9507	1.381	4	115.2627	1.444	8	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:4:4:2:	C[6]-3:P-4:H-1:	N-3:	N-3:C-4:C-4:S-2:	N(C[6]C[6]N[6])(PCCS)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(SFe)	N(C[6]C[6]N[6])(PCCS)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(SFe)	115.6580	0.000	1	115.6580	0.000	1	114.9507	1.381	4	115.2627	1.444	8	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:4:4:2:	C[6]-3:P-4:H-1:	N-3:	N-3:C-4:C-4:S-2:	N(C[6]C[6]N[6])(PCCS)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(SPd)	N(C[6]C[6]N[6])(PCCS)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(SPd)	113.2060	0.000	1	113.2060	0.000	1	114.9507	1.381	4	115.2627	1.444	8	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:4:4:2:	C[6]-3:P-4:H-1:	N-3:	N-3:C-4:C-4:Se-2:	N(C[6]C[6]N[6])(PSeCC)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(SeCu)	N(C[6]C[6]N[6])(PSeCC)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(SeCu)	113.8700	0.000	1	113.8700	0.000	1	115.4585	5.047	2	115.2627	1.444	8	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:4:4:2:	C[6]-3:P-4:H-1:	N-3:	N-3:C-4:C-4:Se-2:	N(C[6]C[6]N[6])(PSeCC)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(SeFe)	N(C[6]C[6]N[6])(PSeCC)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(SeFe)	117.0470	0.000	1	117.0470	0.000	1	115.4585	5.047	2	115.2627	1.444	8	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	3:4:4:3:	C[6]-3:P-4:H-1:	N-3:	N-3:C-4:C-4:S-3:	N(C[6]C[6]N[6])(PCCS)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(SCu2)	N(C[6]C[6]N[6])(PCCS)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(SCu2)	115.9760	0.000	1	115.9760	0.000	1	115.9760	0.000	1	115.9760	0.000	1	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	4:4:3:1:	C-3:P-4:H-1:	N-3:	C-4:C-4:N-3:S-1:	N(CN[5]S)(PCCS)(H)	H(NCP)	P(CCCH)2(NCH)(S)	N(CN[5]S)(PCCS)(H)	H(NCP)	P(CCCH)2(NCH)(S)	112.6750	0.000	1	112.6750	0.000	1	113.8690	2.851	2	113.8690	2.851	2	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	3:4:1:	3:	4:4:3:1:	C-3:P-4:H-1:	N-3:	C-4:C-4:N-3:S-1:	N(CN[6]O)(PCCS)(H)	H(NCP)	P(CCCH)2(NCH)(S)	N(CN[6]O)(PCCS)(H)	H(NCP)	P(CCCH)2(NCH)(S)	115.0630	0.000	1	115.0630	0.000	1	113.8690	2.851	2	113.8690	2.851	2	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:1:1:	3:	3:3:3:3:	P-4:H-1:H-1:	N-3:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(PC[6a]3)(H)2	H(NHP)	P(C[6a]C[6a]2)3(NHH)	N(PC[6a]3)(H)2	H(NHP)	P(C[6a]C[6a]2)3(NHH)	127.9960	4.155	2	127.9960	17.264	2	127.9960	17.264	2	126.2067	11.769	4	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:1:1:	3:	3:3:3:3:	P-4:H-1:H-1:	N-3:	N-3:N-3:N-3:N-3:	N(PN3)(H)2	H(NHP)	P(NCC)3(NHH)	N(PN3)(H)2	H(NHP)	P(NCC)3(NHH)	124.4175	2.289	2	124.4175	5.239	2	124.4175	5.239	2	126.2067	11.769	4	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:2:1:	3:	4:4:3:1:	P-4:N-2:H-1:	N-3:	C-4:C-4:N-3:S-1:	N(PCCS)(NC)(H)	H(NNP)	P(CH3)2(NHN)(S)	N(PCCS)(NC)(H)	H(NNP)	P(CH3)2(NHN)(S)	119.7070	2.106	3	119.7070	4.433	3	119.7070	4.433	3	119.7070	4.433	3	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:2:1:	3:	4:4:4:3:	P-4:N-2:H-1:	N-3:	C-4:C-4:C-4:N-3:	N(PC3)(NC)(H)	H(NNP)	P(CC3)3(NHN)	N(PC3)(NC)(H)	H(NNP)	P(CC3)3(NHN)	122.2980	0.000	1	122.2980	0.000	1	122.2980	0.000	1	119.8745	11.747	2	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:2:1:	3:	4:4:4:3:	P-4:N-2:H-1:	N-3:	C[6]-4:C[6]-4:C[6]-4:N-3:	N(PC[6]3)(NC)(H)	H(NNP)	P(C[6]C[6]2H)3(NHN)	N(PC[6]3)(NC)(H)	H(NNP)	P(C[6]C[6]2H)3(NHN)	117.4510	0.000	1	117.4510	0.000	1	117.4510	0.000	1	119.8745	11.747	2	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	2:2:3:1:	P-4:C-3:H-1:	N-3:	O-2:O-2:N-3:O-1:	N(PO3)(CNS)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	N(PO3)(CNS)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	115.2130	0.518	2	115.2130	0.268	2	115.2130	0.268	2	115.2130	0.268	2	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	2:3:3:1:	P-4:N-3:H-1:	N-3:	O-2:N-3:N-3:O-1:	N(PNOO)(NCH)(H)	H(NNP)	P(OC[6a])(NHN)2(O)	N(PNOO)(NCH)(H)	H(NNP)	P(OC[6a])(NHN)2(O)	123.0380	0.000	1	123.0380	0.000	1	123.0380	0.000	1	123.0380	0.000	1	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:2:1:1:	P-4:C-3:H-1:	N-3:	N-3:O-2:O-1:O-1:	N(PO3)(CCO)(H)	H(NCP)	P(NCH)(OC)(O)2	N(PO3)(CCO)(H)	H(NCP)	P(NCH)(OC)(O)2	115.4140	0.000	1	115.4140	0.000	1	115.4140	0.000	1	115.4140	0.000	1	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:2:2:1:	P-4:C-3:H-1:	N-3:	N-3:N-2:N-2:O-1:	N(PNNO)(CCO)(H)	H(NCP)	P(NCH)(NC)2(O)	N(PNNO)(CCO)(H)	H(NCP)	P(NCH)(NC)2(O)	115.3260	0.000	1	115.3260	0.000	1	115.3260	0.000	1	115.4219	1.299	20	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:2:2:1:	P-4:C-3:H-1:	N-3:	N-3:O-2:O-2:O-1:	N(PO3)(CCO)(H)	H(NCP)	P(NCH)(OC)2(O)	N(PO3)(CCO)(H)	H(NCP)	P(NCH)(OC)2(O)	117.7350	0.000	1	117.7350	0.000	1	116.7815	1.818	2	115.4219	1.299	20	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:2:2:1:	P-4:C-3:H-1:	N-3:	N-3:O-2:O-2:O-1:	N(PO3)(COO)(H)	H(NCP)	P(NCH)(OC)2(O)	N(PO3)(COO)(H)	H(NCP)	P(NCH)(OC)2(O)	115.8280	0.000	1	115.8280	0.000	1	116.7815	1.818	2	115.4219	1.299	20	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:2:2:1:	P-4:C-3:H-1:	N-3:	N-3:O-2:O-2:S-1:	N(POOS)(CNS)(H)	H(NCP)	P(NCH)(OC)2(S)	N(POOS)(CNS)(H)	H(NCP)	P(NCH)(OC)2(S)	115.2676	1.083	17	115.2676	1.173	17	115.2676	1.173	17	115.4219	1.299	20	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:3:1:1:	P-4:C-3:H-1:	N-3:	N-3:N-3:O-1:O-1:	N(PNOO)(CCO)(H)	H(NCP)	P(NCC)(NCH)(O)2	N(PNOO)(CCO)(H)	H(NCP)	P(NCC)(NCH)(O)2	109.3020	0.000	1	109.3020	0.000	1	109.3020	0.000	1	109.3020	0.000	1	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:3:3:1:	P-4:C-3:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(PC[6a]2O)(CC[6a]O)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	N(PC[6a]2O)(CC[6a]O)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	116.3740	0.000	1	116.3740	0.000	1	116.3740	0.000	1	117.1121	4.742	19	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:3:3:1:	P-4:C-3:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(PNNO)(CCO)(H)	H(NCP)	P(NCC)2(NCH)(O)	N(PNNO)(CCO)(H)	H(NCP)	P(NCC)2(NCH)(O)	115.5657	1.540	3	115.5657	2.372	3	117.3199	2.844	13	117.1121	4.742	19	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:3:3:1:	P-4:C-3:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(PNNO)(CCO)(H)	H(NCP)	P(NCH)3(O)	N(PNNO)(CCO)(H)	H(NCP)	P(NCH)3(O)	118.0534	0.949	5	118.0534	0.900	5	117.3199	2.844	13	117.1121	4.742	19	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:3:3:1:	P-4:C-3:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(PNNO)(CCO)(H)	H(NCP)	P(NC[6]C)2(NCH)(O)	N(PNNO)(CCO)(H)	H(NCP)	P(NC[6]C)2(NCH)(O)	114.9710	0.000	1	114.9710	0.000	1	117.3199	2.844	13	117.1121	4.742	19	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:3:3:1:	P-4:C-3:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(PNNO)(CCO)(H)	H(NCP)	P(NC[6a]C)2(NCH)(O)	N(PNNO)(CCO)(H)	H(NCP)	P(NC[6a]C)2(NCH)(O)	117.4155	0.151	2	117.4155	0.023	2	117.3199	2.844	13	117.1121	4.742	19	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:3:3:1:	P-4:C-3:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(PNNO)(CCO)(H)	H(NCP)	P(NC[6a]H)2(NCH)(O)	N(PNNO)(CCO)(H)	H(NCP)	P(NC[6a]H)2(NCH)(O)	119.1965	1.125	2	119.1965	1.266	2	117.3199	2.844	13	117.1121	4.742	19	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:3:3:1:	P-4:C-3:H-1:	N-3:	N[6]-3:N[6]-3:N-3:O-1:	N(PN[6]2O)(CCO)(H)	H(NCP)	P(N[6]C[6]2)2(NCH)(O)	N(PN[6]2O)(CCO)(H)	H(NCP)	P(N[6]C[6]2)2(NCH)(O)	116.7410	0.000	1	116.7410	0.000	1	115.3270	3.521	4	117.1121	4.742	19	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:3:3:1:	P-4:C-3:H-1:	N-3:	N[6]-3:N[6]-3:N-3:O-1:	N(PN[6]2O)(CC[6a]O)(H)	H(NCP)	P(N[6]C[6]2)2(NCH)(O)	N(PN[6]2O)(CC[6a]O)(H)	H(NCP)	P(N[6]C[6]2)2(NCH)(O)	114.8557	1.987	3	114.8557	3.949	3	115.3270	3.521	4	117.1121	4.742	19	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:3:3:1:	P-4:N-3:H-1:	N-3:	C[6a]-3:N-3:N-3:O-1:	N(PC[6a]NO)(NCH)(H)	H(NNP)	P(C[6a]C[6a]2)(NHN)2(O)	N(PC[6a]NO)(NCH)(H)	H(NNP)	P(C[6a]C[6a]2)(NHN)2(O)	122.2890	0.000	1	122.2890	0.000	1	122.2890	0.000	1	117.1121	4.742	19	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:3:3:3:	P-4:C[6a]-3:H-1:	N-3:	C[6a]-3:C[6a]-3:C[5]-3:N-3:	N(PC[6a]2C[5])(C[6a]C[6a]2)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(C[5]C[5]2)(NC[6a]H)	N(PC[6a]2C[5])(C[6a]C[6a]2)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(C[5]C[5]2)(NC[6a]H)	114.5710	0.000	1	114.5710	0.000	1	114.5710	0.000	1	114.5710	0.000	1	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	3:3:4:3:	P-4:P-3:H-1:	N-3:	C[6a]-3:C[6a]-3:B-4:N-3:	N(PC[6a]2B)(PC[6a]2)(H)	H(NPP)	P(C[6a]C[6a]2)2(BHHP)(NHP)	N(PC[6a]2B)(PC[6a]2)(H)	H(NPP)	P(C[6a]C[6a]2)2(BHHP)(NHP)	122.2270	0.000	1	122.2270	0.000	1	122.2270	0.000	1	122.2270	0.000	1	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:3:1:	3:	4:4:4:3:	P-4:B-3:H-1:	N-3:	B-4:C-4:C-4:N-3:	N(PBCC)(BHN)(H)	H(NBP)	P(BH3)(CC3)2(NBH)	N(PBCC)(BHN)(H)	H(NBP)	P(BH3)(CC3)2(NBH)	114.5065	1.656	4	114.5065	2.743	4	114.5065	2.743	4	114.5065	2.743	4	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:1:	C-4:P-4:H-1:	N-3:	O-2:O-2:N-3:O-1:	N(CCCH)(PO3)(H)	H(NCP)	P(OC[6a])(OC[5])(NCH)(O)	N(CCCH)(PO3)(H)	H(NCP)	P(OC[6a])(OC[5])(NCH)(O)	114.4480	0.000	1	114.4480	0.000	1	116.8726	4.119	15	116.5337	5.682	16	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:1:	C-4:P-4:H-1:	N-3:	O-2:O-2:N-3:O-1:	N(CCCH)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	N(CCCH)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	118.2142	0.588	8	118.2142	0.346	8	116.8726	4.119	15	116.5337	5.682	16	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:1:	C-4:P-4:H-1:	N-3:	O-2:O-2:N-3:O-1:	N(CC[6a]CH)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	N(CC[6a]CH)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	114.8075	2.425	4	114.8075	5.879	4	116.8726	4.119	15	116.5337	5.682	16	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:1:	C-4:P-4:H-1:	N-3:	O-2:O-2:N-3:O-1:	N(CC[6a]HH)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	N(CC[6a]HH)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	116.8485	0.521	2	116.8485	0.272	2	116.8726	4.119	15	116.5337	5.682	16	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:1:	P-4:P-4:H-1:	N-3:	O-2:O-2:N-3:S-1:	N(PC[6a]2S)(POOS)(H)	H(NPP)	P(OC[6a])2(NHP)(S)	N(PC[6a]2S)(POOS)(H)	H(NPP)	P(OC[6a])2(NHP)(S)	111.4510	0.000	1	111.4510	0.000	1	111.4510	0.000	1	116.5337	5.682	16	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:3:	C-4:P-4:H-1:	N-3:	N-2:N-2:N-3:N-3:	N(CC[6a]CH)(PN3)(H)	H(NCP)	P(NC[5])2(NCH)2	N(CC[6a]CH)(PN3)(H)	H(NCP)	P(NC[5])2(NCH)2	122.3293	0.880	3	122.3293	0.775	3	122.3293	0.775	3	122.3293	0.775	3	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	2:4:3:1:	C-4:P-4:H-1:	N-3:	O-2:C-4:N-3:O-1:	N(CCHH)(PCOO)(H)	H(NCP)	P(OC[6a])(CHHO)(NCH)(O)	N(CCHH)(PCOO)(H)	H(NCP)	P(OC[6a])(CHHO)(NCH)(O)	116.4030	0.000	1	116.4030	0.000	1	116.4030	0.000	1	116.4030	0.000	1	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:1:1:1:	P-4:C-4:H-1:	N-3:	N-3:Cl-1:Cl-1:O-1:	N(PCl2O)(CC3)(H)	H(NCP)	P(NCH)(Cl)2(O)	N(PCl2O)(CC3)(H)	H(NCP)	P(NCH)(Cl)2(O)	116.3600	0.000	1	116.3600	0.000	1	116.3600	0.000	1	116.3600	0.000	1	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:2:2:1:	C-4:P-4:H-1:	N-3:	N-3:O-2:O-2:O-1:	N(CC[6a]CH)(PO3)(H)	H(NCP)	P(NCH)(OC)2(O)	N(CC[6a]CH)(PO3)(H)	H(NCP)	P(NCH)(OC)2(O)	116.3950	0.000	1	116.3950	0.000	1	116.3950	0.000	1	117.5194	4.099	5	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:2:2:1:	C-4:P-4:H-1:	N-3:	N-3:O-2:O-2:S-1:	N(CCHH)(POOS)(H)	H(NCP)	P(NCH)(OC)2(S)	N(CCHH)(POOS)(H)	H(NCP)	P(NCH)(OC)2(S)	117.4280	0.000	1	117.4280	0.000	1	117.4280	0.000	1	117.5194	4.099	5	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:2:2:1:	C[6]-4:P-4:H-1:	N-3:	N-3:O-2:O-2:O-1:	N(C[6]C[6]2H)(PO3)(H)	H(NC[6]P)	P(NC[6]H)(OC[6a])2(O)	N(C[6]C[6]2H)(PO3)(H)	H(NC[6]P)	P(NC[6]H)(OC[6a])2(O)	117.9247	2.705	3	117.9247	7.316	3	117.9247	7.316	3	117.5194	4.099	5	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:2:2:2:	C-4:P-4:H-1:	N-3:	N-3:N-2:N-2:N-2:	N(CC3)(PN3)(H)	H(NCP)	P(NCH)(NC)3	N(CC3)(PN3)(H)	H(NCP)	P(NCH)(NC)3	110.9240	0.000	1	110.9240	0.000	1	110.9240	0.000	1	110.9240	0.000	1	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:2:3:1:	P-4:C-4:H-1:	N-3:	C[6a]-3:O-2:N-3:O-1:	N(PC[6a]OO)(CC3)(H)	H(NCP)	P(C[6a]C[6a]2)(OC[6])(NCH)(O)	N(PC[6a]OO)(CC3)(H)	H(NCP)	P(C[6a]C[6a]2)(OC[6])(NCH)(O)	115.4830	0.000	1	115.4830	0.000	1	115.4830	0.000	1	115.4830	0.000	1	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:2:1:	P-4:C-4:H-1:	N-3:	N-3:N-3:O-2:O-1:	N(PNOO)(CC3)(H)	H(NCP)	P(NCH)2(OP)(O)	N(PNOO)(CC3)(H)	H(NCP)	P(NCH)2(OP)(O)	114.8950	0.017	2	114.8950	0.000	2	114.8950	0.000	2	114.0973	1.909	3	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:2:1:	P-4:C-4:H-1:	N-3:	N-3:N-3:O-2:S-1:	N(PNOS)(CC3)(H)	H(NCP)	P(NSi2)(NCH)(OC)(S)	N(PNOS)(CC3)(H)	H(NCP)	P(NSi2)(NCH)(OC)(S)	112.5020	0.000	1	112.5020	0.000	1	112.5020	0.000	1	114.0973	1.909	3	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:2:2:	P-4:C-4:H-1:	N-3:	N-3:N-3:O-2:O-2:	N(PNOO)(CC3)(H)	H(NCP)	P(NCH)2(OMn)(OP)	N(PNOO)(CC3)(H)	H(NCP)	P(NCH)2(OMn)(OP)	116.7620	0.000	1	116.7620	0.000	1	116.7620	0.000	1	119.9265	20.028	2	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:2:2:	P-4:C-4:H-1:	N-3:	N[6]-3:N-3:N-2:N-2:	N(PN[6]NN)(CCHH)(H)	H(NCP)	P(N[6]C[6]2)(NCH)(NP)2	N(PN[6]NN)(CCHH)(H)	H(NCP)	P(N[6]C[6]2)(NCH)(NP)2	123.0910	0.000	1	123.0910	0.000	1	123.0910	0.000	1	119.9265	20.028	2	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:2:3:	P-4:C-4:H-1:	N-3:	N[6]-3:N[6]-3:N-2:N-3:	N(PN[6]2N)(CC3)(H)	H(NCP)	P(N[6]C[6]2)2(NC[3])(NCH)	N(PN[6]2N)(CC3)(H)	H(NCP)	P(N[6]C[6]2)2(NC[3])(NCH)	115.8540	0.000	1	115.8540	0.000	1	115.8540	0.000	1	115.5244	30.497	7	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:2:3:	P-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:Se-2:N-3:	N(PC[6a]2Se)2(H)	H(NPP)	P(C[6a]C[6a]2)2(SeAg)(NHP)	N(PC[6a]2Se)2(H)	H(NPP)	P(C[6a]C[6a]2)2(SeAg)(NHP)	115.4695	6.047	6	115.4695	36.572	6	115.4695	36.572	6	115.5244	30.497	7	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(CC[6a]CC)(PC[6a]2O)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	N(CC[6a]CC)(PC[6a]2O)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	116.9360	0.000	1	116.9360	0.000	1	118.1658	9.220	5	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(CC[6a]CH)(PC[6a]2O)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	N(CC[6a]CH)(PC[6a]2O)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	119.9460	1.359	2	119.9460	1.847	2	118.1658	9.220	5	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(CC[6a]HH)(PC[6a]2O)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	N(CC[6a]HH)(PC[6a]2O)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	120.4980	0.000	1	120.4980	0.000	1	118.1658	9.220	5	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(CC[6a]SiH)(PC[6a]2O)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	N(CC[6a]SiH)(PC[6a]2O)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	113.5030	0.000	1	113.5030	0.000	1	118.1658	9.220	5	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(CC[6a]CH)(PNNO)(H)	H(NCP)	P(NCH)3(O)	N(CC[6a]CH)(PNNO)(H)	H(NCP)	P(NCH)3(O)	117.0614	1.928	5	117.0614	3.718	5	117.3547	2.413	12	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(CC[6a]HH)(PNNO)(H)	H(NCP)	P(NCH)3(O)	N(CC[6a]HH)(PNNO)(H)	H(NCP)	P(NCH)3(O)	117.5641	1.350	7	117.5641	1.822	7	117.3547	2.413	12	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C-4:P-4:H-1:	N-3:	N-3:N-3:N-3:S-1:	N(CC[6a]HH)(PNNS)(H)	H(NCP)	P(NCH)3(S)	N(CC[6a]HH)(PNNS)(H)	H(NCP)	P(NCH)3(S)	120.5000	0.000	1	120.5000	0.000	1	120.5000	0.000	1	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[5]-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[5]C[5,6a]C[5]C)(PC[6a]2O)(H)	H(NC[5]P)	P(C[6a]C[6a]2)2(NC[5]H)(O)	N(C[5]C[5,6a]C[5]C)(PC[6a]2O)(H)	H(NC[5]P)	P(C[6a]C[6a]2)2(NC[5]H)(O)	119.7860	2.335	2	119.7860	5.452	2	119.7860	5.452	2	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[5]-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	H(NC[5]P)	P(C[6a]C[6a]2)2(NC[5]H)(S)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	H(NC[5]P)	P(C[6a]C[6a]2)2(NC[5]H)(S)	119.0143	1.857	3	119.0143	3.448	3	119.0143	3.448	3	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[6]-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[6]C[6,6a]C[6]H)(PC[6a]2S)(H)	H(NC[6]P)	P(C[6a]C[6a]2)2(NC[6]H)(S)	N(C[6]C[6,6a]C[6]H)(PC[6a]2S)(H)	H(NC[6]P)	P(C[6a]C[6a]2)2(NC[6]H)(S)	113.1460	0.000	1	113.1460	0.000	1	113.1460	0.000	1	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[6]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]C)(NC[6]H)2(O)	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]C)(NC[6]H)2(O)	119.0250	0.297	2	119.0250	0.088	2	117.1233	2.685	7	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[6]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)2(NCH)(O)	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)2(NCH)(O)	115.2540	0.000	1	115.2540	0.000	1	117.1233	2.685	7	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[6]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)3(O)	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)3(O)	116.3205	1.183	2	116.3205	1.399	2	117.1233	2.685	7	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[6]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6a]H)(NC[6]C)(NC[6]H)(O)	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6a]H)(NC[6]C)(NC[6]H)(O)	116.9590	1.598	2	116.9590	2.554	2	117.1233	2.685	7	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[6]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:S-1:	N(C[6]C[6]2H)(PNNS)(H)	H(NC[6]P)	P(NC[6]H)3(S)	N(C[6]C[6]2H)(PNNS)(H)	H(NC[6]P)	P(NC[6]H)3(S)	116.0200	0.000	1	116.0200	0.000	1	116.0200	0.000	1	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:C-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(PC[6a]2O)(CCCH)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	N(PC[6a]2O)(CCCH)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	117.9710	0.000	1	117.9710	0.000	1	117.9710	0.000	1	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:C-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(PC[6a]2Se)(CCHH)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(Se)	N(PC[6a]2Se)(CCHH)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(Se)	120.3510	1.010	2	120.3510	1.020	2	118.4862	6.148	4	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:C-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(PC[6a]2Se)(CC[6a]2H)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(Se)	N(PC[6a]2Se)(CC[6a]2H)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(Se)	117.9470	0.000	1	117.9470	0.000	1	118.4862	6.148	4	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:C-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(PC[6a]2Se)(CC[6a]3)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(Se)	N(PC[6a]2Se)(CC[6a]3)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(Se)	115.2960	0.000	1	115.2960	0.000	1	118.4862	6.148	4	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:C-4:H-1:	N-3:	C[6a]-3:N-3:N-3:S-1:	N(PC[6a]NS)(CCCH)(H)	H(NCP)	P(C[6a]C[6a]2)(NCH)(NCP)(S)	N(PC[6a]NS)(CCCH)(H)	H(NCP)	P(C[6a]C[6a]2)(NCH)(NCP)(S)	114.1780	0.000	1	114.1780	0.000	1	114.1780	0.000	1	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:C-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(PNNO)(CC3)(H)	H(NCP)	P(NCH)3(O)	N(PNNO)(CC3)(H)	H(NCP)	P(NCH)3(O)	114.3632	0.463	4	114.3632	0.214	4	114.3632	0.214	4	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:S-1:	N(PC[6a]2S)(PCCS)(H)	H(NPP)	P(C[6a]C[6a]2)2(NHP)(S)	N(PC[6a]2S)(PCCS)(H)	H(NPP)	P(C[6a]C[6a]2)2(NHP)(S)	117.0530	0.000	1	117.0530	0.000	1	117.2050	0.046	2	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:S-1:	N(PC[6a]2S)(POOS)(H)	H(NPP)	P(C[6a]C[6a]2)2(NHP)(S)	N(PC[6a]2S)(POOS)(H)	H(NPP)	P(C[6a]C[6a]2)2(NHP)(S)	117.3570	0.000	1	117.3570	0.000	1	117.2050	0.046	2	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(PC[6a]2Se)2(H)	H(NPP)	P(C[6a]C[6a]2)2(NHP)(Se)	N(PC[6a]2Se)2(H)	H(NPP)	P(C[6a]C[6a]2)2(NHP)(Se)	113.6700	0.020	2	113.6700	0.000	2	113.6700	0.000	2	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:S-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(PNNO)(SCOO)(H)	H(NPS)	P(NCC)2(NHS)(O)	N(PNNO)(SCOO)(H)	H(NPS)	P(NCC)2(NHS)(O)	117.4280	0.000	1	117.4280	0.000	1	117.4280	0.000	1	117.1905	5.249	47	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:2:	C-4:P-4:H-1:	N-3:	N-3:N-3:N-3:N-2:	N(CC3)(PN3)(H)	H(NCP)	P(NCH)3(NSi)	N(CC3)(PN3)(H)	H(NCP)	P(NCH)3(NSi)	116.3920	0.000	1	116.3920	0.000	1	112.9090	10.323	3	117.0398	9.815	12	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:2:	C-4:P-4:H-1:	N-3:	N-3:N-3:N-3:N-2:	N(CC[6a]2C[5])(PN3)(H)	H(NCP)	P(NCH)3(NC)	N(CC[6a]2C[5])(PN3)(H)	H(NCP)	P(NCH)3(NC)	111.1675	1.565	2	111.1675	2.449	2	112.9090	10.323	3	117.0398	9.815	12	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:2:	C[6]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:N-2:	N(C[6]C[6]2H)(PN3)(H)	H(NC[6]P)	P(NC[6]H)3(NSi)	N(C[6]C[6]2H)(PN3)(H)	H(NC[6]P)	P(NC[6]H)3(NSi)	117.3832	0.788	5	117.3832	0.620	5	117.3832	0.620	5	117.0398	9.815	12	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:2:	C[6]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-2:	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)3(OCu)	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)3(OCu)	118.1190	0.000	1	118.1190	0.000	1	119.7063	2.284	3	117.0398	9.815	12	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:2:	C[6]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-2:	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)3(OSn)	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)3(OSn)	120.5000	0.888	2	120.5000	0.789	2	119.7063	2.284	3	117.0398	9.815	12	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:2:	P-4:C-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-2:	N(PC[6a]2O)(CCCH)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(OZn)	N(PC[6a]2O)(CCCH)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(OZn)	119.7150	0.000	1	119.7150	0.000	1	119.7150	0.000	1	117.0398	9.815	12	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:3:	C-4:P-4:H-1:	N-3:	N-3:N-3:N-3:N-3:	N(CC[6a]HH)(PN3)(H)	H(NCP)	P(NCH)4	N(CC[6a]HH)(PN3)(H)	H(NCP)	P(NCH)4	117.9570	0.000	1	117.9570	0.000	1	117.9570	0.000	1	117.3791	8.237	21	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:3:	C[6]-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(C[6]C[6]2H)(PC[6a]3)(H)	H(NC[6]P)	P(C[6a]C[6a]2)3(NC[6]H)	N(C[6]C[6]2H)(PC[6a]3)(H)	H(NC[6]P)	P(C[6a]C[6a]2)3(NC[6]H)	112.4960	0.000	1	112.4960	0.000	1	112.4960	0.000	1	117.3791	8.237	21	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:3:	P-4:C-4:H-1:	N-3:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(PC[6a]3)(CC3)(H)	H(NCP)	P(C[6a]C[6a]2)3(NCH)	N(PC[6a]3)(CC3)(H)	H(NCP)	P(C[6a]C[6a]2)3(NCH)	113.3070	0.000	1	113.3070	0.000	1	113.3070	0.000	1	117.3791	8.237	21	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:3:	P-4:C-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:N-3:	N(PC[6a]2N)(CCCH)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)2	N(PC[6a]2N)(CCCH)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)2	118.7023	0.770	16	118.7023	0.593	16	118.7023	0.593	16	117.3791	8.237	21	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:3:	P-4:C-4:H-1:	N-3:	N[5]-3:N[5]-3:N[5]-3:N-3:	N(PN[5]3)(CC3)(H)	H(NCP)	P(N[5]C[5]2)3(NCH)	N(PN[5]3)(CC3)(H)	H(NCP)	P(N[5]C[5]2)3(NCH)	112.6000	0.000	1	112.6000	0.000	1	112.6000	0.000	1	117.3791	8.237	21	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:3:	P-4:Si-4:H-1:	N-3:	C[6a]-3:C[6a]-3:C-3:N-3:	N(PC[6a]2C)(SiC3)(H)	H(NSiP)	P(C[6a]C[6a]2)2(CTeP)(NSiH)	N(PC[6a]2C)(SiC3)(H)	H(NSiP)	P(C[6a]C[6a]2)2(CTeP)(NSiH)	109.3650	0.000	1	109.3650	0.000	1	109.3650	0.000	1	117.3791	8.237	21	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:4:3:	C-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:B-4:N-3:	N(CC[6a]CH)(PC[6a]2B)(H)	H(NCP)	P(C[6a]C[6a]2)2(BH3)(NCH)	N(CC[6a]CH)(PC[6a]2B)(H)	H(NCP)	P(C[6a]C[6a]2)2(BH3)(NCH)	117.1150	0.000	1	117.1150	0.000	1	117.1150	0.000	1	114.8643	34.602	3	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:4:3:	P-4:C-4:H-1:	N-3:	C[6a]-3:C[6a]-3:B-4:N-3:	N(PC[6a]2B)(CCHH)(H)	H(NCP)	P(C[6a]C[6a]2)2(BH3)(NCH)	N(PC[6a]2B)(CCHH)(H)	H(NCP)	P(C[6a]C[6a]2)2(BH3)(NCH)	119.2890	0.000	1	119.2890	0.000	1	119.2890	0.000	1	114.8643	34.602	3	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:4:3:	P-4:Si-4:H-1:	N-3:	C[6a]-3:C[6a]-3:C-4:N-3:	N(PC[6a]2C)(SiC3)(H)	H(NSiP)	P(C[6a]C[6a]2)2(CHHP)(NSiH)	N(PC[6a]2C)(SiC3)(H)	H(NSiP)	P(C[6a]C[6a]2)2(CHHP)(NSiH)	108.1890	0.000	1	108.1890	0.000	1	108.1890	0.000	1	114.8643	34.602	3	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:4:4:	C[3x6]-4:P-4:H-1:	N-3:	C[5]-3:N-3:C-4:C-4:	N(C[3x6]C[6,6]3)(PC[5]CC)(H)	H(NC[3x6]P)	P(C[5]C[5]2)(NC[3x6]H)(CH3)2	N(C[3x6]C[6,6]3)(PC[5]CC)(H)	H(NC[3x6]P)	P(C[5]C[5]2)(NC[3x6]H)(CH3)2	111.6450	0.000	1	111.6450	0.000	1	111.6450	0.000	1	111.6450	0.000	1	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:4:3:1:	C-4:P-4:H-1:	N-3:	C[6a]-3:C-4:N-3:O-1:	N(CC[6a]CH)(PC[6a]CO)(H)	H(NCP)	P(C[6a]C[6a]2)(CC3)(NCH)(O)	N(CC[6a]CH)(PC[6a]CO)(H)	H(NCP)	P(C[6a]C[6a]2)(CC3)(NCH)(O)	119.4130	0.000	1	119.4130	0.000	1	119.4130	0.000	1	116.5965	15.865	2	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:4:3:1:	P-4:S-4:H-1:	N-3:	C[6a]-3:C-4:N-3:O-1:	N(PC[6a]CO)(SC[6a]OO)(H)	H(NPS)	P(C[6a]C[6a]2)(CC3)(NHS)(O)	N(PC[6a]CO)(SC[6a]OO)(H)	H(NPS)	P(C[6a]C[6a]2)(CC3)(NHS)(O)	113.7800	0.000	1	113.7800	0.000	1	113.7800	0.000	1	116.5965	15.865	2	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:4:3:2:	P-4:C-4:H-1:	N-3:	C[6a]-3:B-4:N-3:O-2:	N(PC[6a]BO)(CH3)(H)	H(NCP)	P(C[6a]C[6a]2)(BH3)(NCH)(OC)	N(PC[6a]BO)(CH3)(H)	H(NCP)	P(C[6a]C[6a]2)(BH3)(NCH)(OC)	120.7510	0.000	1	120.7510	0.000	1	120.7510	0.000	1	120.7510	0.000	1	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	3:4:4:4:	C[5]-4:P-4:H-1:	N-3:	N-3:B-4:C-4:C-4:	N(C[5]C[5,6a]C[5]H)(PBCC)(H)	H(NC[5]P)	P(NC[5]H)(BH3)(CC3)(CH3)	N(C[5]C[5,6a]C[5]H)(PBCC)(H)	H(NC[5]P)	P(NC[5]H)(BH3)(CC3)(CH3)	118.0700	0.290	2	118.0700	0.084	2	118.0700	0.084	2	118.0700	0.084	2	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	4:3:2:1:	C-4:P-4:H-1:	N-3:	C-4:N-3:N-2:O-1:	N(CCCH)(PCNO)(H)	H(NCP)	P(CC3)(NCH)(NC)(O)	N(CCCH)(PCNO)(H)	H(NCP)	P(CC3)(NCH)(NC)(O)	117.6930	0.000	1	117.6930	0.000	1	117.6930	0.000	1	118.9050	2.938	2	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	4:3:2:1:	C-4:P-4:H-1:	N-3:	C-4:N-3:S-2:O-1:	N(CC[6a]CH)(PCOS)(H)	H(NCP)	P(CCHH)(NCH)(SC)(O)	N(CC[6a]CH)(PCOS)(H)	H(NCP)	P(CCHH)(NCH)(SC)(O)	120.1170	0.000	1	120.1170	0.000	1	120.1170	0.000	1	118.9050	2.938	2	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	4:3:3:1:	C-4:P-4:H-1:	N-3:	C-4:N-3:N-3:O-1:	N(CCCH)(PCNO)(H)	H(NCP)	P(CC3)(NCH)2(O)	N(CCCH)(PCNO)(H)	H(NCP)	P(CC3)(NCH)2(O)	118.1780	2.433	7	118.1780	5.917	7	118.1780	5.917	7	118.1780	5.917	7	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	4:4:3:1:	C-4:P-4:H-1:	N-3:	C-4:C-4:N-3:O-1:	N(CCCH)(PCCO)(H)	H(NCP)	P(CCCH)2(NCH)(O)	N(CCCH)(PCCO)(H)	H(NCP)	P(CCCH)2(NCH)(O)	117.8150	0.000	1	117.8150	0.000	1	117.8150	0.000	1	112.5090	56.307	2	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP2_SP-NON_SP3	N	H	P	4:4:1:	3:	4:4:3:1:	P-4:P-4:H-1:	N-3:	C-4:C-4:N-3:S-1:	N(PC[6a]2S)(PCCS)(H)	H(NPP)	P(CCCH)2(NHP)(S)	N(PC[6a]2S)(PCCS)(H)	H(NPP)	P(CCCH)2(NHP)(S)	107.2030	0.000	1	107.2030	0.000	1	107.2030	0.000	1	112.5090	56.307	2	116.6167	8.174	435	116.6167	8.174	435
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	3:2:2:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:O-2:O-2:O-1:	N(C[6a]C[6a]2)(PO3)(H)	H(NC[6a]P)	P(NC[6a]H)(OC)2(O)	N(C[6a]C[6a]2)(PO3)(H)	H(NC[6a]P)	P(NC[6a]H)(OC)2(O)	114.8620	0.000	1	114.8620	0.000	1	114.8620	0.000	1	115.0525	2.025	4	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	3:2:2:1:	N-3:P-4:H-1:	N-3:	N-3:O-2:O-2:O-1:	N(NC[6a]H)(PO3)(H)	H(NNP)	P(NHN)(OC)2(O)	N(NC[6a]H)(PO3)(H)	H(NNP)	P(NHN)(OC)2(O)	115.1545	2.453	2	115.1545	6.017	2	115.1545	6.017	2	115.0525	2.025	4	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	3:2:2:1:	N[5]-3:P-4:H-1:	N-3:	N-3:O-2:O-2:S-1:	N(N[5]C[5]2)(POOS)(H)	H(NN[5]P)	P(NN[5]H)(OC)2(S)	N(N[5]C[5]2)(POOS)(H)	H(NN[5]P)	P(NN[5]H)(OC)2(S)	115.0390	0.000	1	115.0390	0.000	1	115.0390	0.000	1	115.0525	2.025	4	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	3:2:2:2:	C[6a]-3:P-4:H-1:	N-3:	N-3:O-2:O-2:O-2:	N(C[6a]C[6a]2)(PO3)(H)	H(NC[6a]P)	P(NC[6a]H)(OB)(OC)2	N(C[6a]C[6a]2)(PO3)(H)	H(NC[6a]P)	P(NC[6a]H)(OB)(OC)2	116.7410	0.075	2	116.7410	0.006	2	116.7410	0.006	2	116.7410	0.006	2	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:2:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PNOO)(H)	H(NC[6a]P)	P(NC[6a]H)2(OC)(O)	N(C[6a]C[6a]2)(PNOO)(H)	H(NC[6a]P)	P(NC[6a]H)2(OC)(O)	112.2540	0.000	1	112.2540	0.000	1	112.2540	0.000	1	113.9065	5.462	2	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:2:1:	C[6a]-3:P-4:H-1:	N-3:	N[6]-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PN[6]OO)(H)	H(NC[6a]P)	P(N[6]C[6]2)(NC[6a]H)(OC[6a])(O)	N(C[6a]C[6a]2)(PN[6]OO)(H)	H(NC[6a]P)	P(N[6]C[6]2)(NC[6a]H)(OC[6a])(O)	115.5590	0.000	1	115.5590	0.000	1	115.5590	0.000	1	113.9065	5.462	2	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(PC[6a]2O)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(O)	N(C[6a]C[6a]2)(PC[6a]2O)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(O)	114.6365	2.829	8	114.6365	8.003	8	114.6365	8.003	8	113.5067	10.054	14	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)2(NC[6a]P)(O)	N(C[6a]C[6a]2)(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)2(NC[6a]P)(O)	112.8423	0.935	3	112.8423	0.875	3	111.0752	6.294	5	113.5067	10.054	14	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]N[6a])(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)3(O)	N(C[6a]C[6a]N[6a])(PNNO)(H)	H(NC[6a]P)	P(NC[6a]H)3(O)	108.4245	0.070	2	108.4245	0.005	2	111.0752	6.294	5	113.5067	10.054	14	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:1:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:S-1:	N(C[6a]C[6a]2)(PNNS)(H)	H(NC[6a]P)	P(NC[6a]H)3(S)	N(C[6a]C[6a]2)(PNNS)(H)	H(NC[6a]P)	P(NC[6a]H)3(S)	116.6260	0.000	1	116.6260	0.000	1	116.6260	0.000	1	113.5067	10.054	14	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:2:	C[6]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-2:	N(C[6]C[6]N[6])(PC[6a]2O)(H)	H(NC[6]P)	P(C[6a]C[6a]2)2(NC[6]H)(OCo)	N(C[6]C[6]N[6])(PC[6a]2O)(H)	H(NC[6]P)	P(C[6a]C[6a]2)2(NC[6]H)(OCo)	110.0530	0.000	1	110.0530	0.000	1	110.0530	0.000	1	112.5820	12.792	2	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:2:	C[6]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:S-2:	N(C[6]C[6]N[6])(PC[6a]2S)(H)	H(NC[6]P)	P(C[6a]C[6a]2)2(NC[6]H)(SFe)	N(C[6]C[6]N[6])(PC[6a]2S)(H)	H(NC[6]P)	P(C[6a]C[6a]2)2(NC[6]H)(SFe)	115.1110	0.000	1	115.1110	0.000	1	115.1110	0.000	1	112.5820	12.792	2	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:3:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:C-3:	N(C[6a]C[6a]2)(PC[6a]2C)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(CBiP)	N(C[6a]C[6a]2)(PC[6a]2C)(H)	H(NC[6a]P)	P(C[6a]C[6a]2)2(NC[6a]H)(CBiP)	109.1260	0.000	1	109.1260	0.000	1	109.1260	0.000	1	115.3820	20.395	5	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:3:	C[6a]-3:P-4:H-1:	N-3:	N-3:N-3:N-3:N-3:	N(C[6a]C[6a]2)(PN3)(H)	H(NC[6a]P)	P(NC[6a]H)4	N(C[6a]C[6a]2)(PN3)(H)	H(NC[6a]P)	P(NC[6a]H)4	116.9460	3.299	4	116.9460	10.886	4	116.9460	10.886	4	115.3820	20.395	5	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	3:3:3:4:	C[6a]-3:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:C-4:	N(C[6a]C[6a]2)(PC[6a]2C)(H)	H(NC[6a]P)	P(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)(CH3)	N(C[6a]C[6a]2)(PC[6a]2C)(H)	H(NC[6a]P)	P(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)(CH3)	112.0760	0.000	1	112.0760	0.000	1	112.0760	0.000	1	112.0760	0.000	1	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	3:4:4:2:	C[6]-3:P-4:H-1:	N-3:	N-3:C-4:C-4:S-2:	N(C[6]C[6]N[6])(PCCS)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(SCu)	N(C[6]C[6]N[6])(PCCS)(H)	H(NC[6]P)	P(NC[6]H)(CCCH)2(SCu)	114.6030	0.000	1	114.6030	0.000	1	114.6030	0.000	1	114.6030	0.000	1	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	3:4:1:	3:	4:4:4:3:	N-3:P-4:H-1:	N-3:	C-4:C-4:C-4:N-3:	N(NC[6a]2)(PC3)(H)	H(NNP)	P(CH3)3(NHN)	N(NC[6a]2)(PC3)(H)	H(NNP)	P(CH3)3(NHN)	116.2960	0.000	1	116.2960	0.000	1	116.2960	0.000	1	116.2960	0.000	1	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:1:1:	3:	3:3:3:2:	P-4:H-1:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-2:	N(PC[6a]2O)(H)2	H(NHP)	P(C[6a]C[6a]2)2(NHH)(OLi)	N(PC[6a]2O)(H)2	H(NHP)	P(C[6a]C[6a]2)2(NHH)(OLi)	116.9480	2.743	4	116.9480	7.525	4	116.9480	7.525	4	116.9480	7.525	4	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:1:1:	3:	3:3:3:3:	P-4:H-1:H-1:	N-3:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(PC[6a]3)(H)2	H(NHP)	P(C[6a]C[6a]2)3(NHH)	N(PC[6a]3)(H)2	H(NHP)	P(C[6a]C[6a]2)3(NHH)	118.6080	2.740	4	118.6080	7.507	4	118.6080	7.507	4	119.1925	7.512	6	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:1:1:	3:	3:3:3:3:	P-4:H-1:H-1:	N-3:	C[6a]-3:C[6a]-3:O-3:N-3:	N(PC[6a]2O)(H)2	H(NHP)	P(C[6a]C[6a]2)2(OLi2)(NHH)	N(PC[6a]2O)(H)2	H(NHP)	P(C[6a]C[6a]2)2(OLi2)(NHH)	120.3615	3.307	2	120.3615	10.937	2	120.3615	10.937	2	119.1925	7.512	6	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:1:1:	3:	3:3:4:3:	P-4:H-1:H-1:	N-3:	C[6a]-3:C[6a]-3:C-4:N-3:	N(PC[6a]2C)(H)2	H(NHP)	P(C[6a]C[6a]2)2(CH3)(NHH)	N(PC[6a]2C)(H)2	H(NHP)	P(C[6a]C[6a]2)2(CH3)(NHH)	115.5720	3.161	2	115.5720	9.990	2	115.5720	9.990	2	115.5720	9.990	2	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:1:1:	3:	3:4:3:1:	P-4:H-1:H-1:	N-3:	C[6a]-3:C-4:N-3:O-1:	N(PC[6a]CO)(H)2	H(NHP)	P(C[6a]C[6a]2)(CC3)(NHH)(O)	N(PC[6a]CO)(H)2	H(NHP)	P(C[6a]C[6a]2)(CC3)(NHH)(O)	117.9670	0.710	2	117.9670	0.504	2	117.9670	0.504	2	117.9670	0.504	2	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:1:1:	3:	4:4:4:3:	P-4:H-1:H-1:	N-3:	B-4:C-4:C-4:N-3:	N(PBCC)(H)2	H(NHP)	P(BH3)(CC3)2(NHH)	N(PBCC)(H)2	H(NHP)	P(BH3)(CC3)2(NHH)	115.5855	5.721	2	115.5855	32.732	2	115.5855	32.732	2	115.5855	32.732	2	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:2:1:	3:	3:3:3:1:	P-4:O-2:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(PC[6a]2O)(OH)(H)	H(NOP)	P(C[6a]C[6a]2)2(NHO)(O)	N(PC[6a]2O)(OH)(H)	H(NOP)	P(C[6a]C[6a]2)2(NHO)(O)	116.7200	0.000	1	116.7200	0.000	1	116.7200	0.000	1	116.7200	0.000	1	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:3:1:	3:	2:2:3:1:	P-4:N-3:H-1:	N-3:	O-2:O-2:N-3:O-1:	N(PO3)(NCH)(H)	H(NNP)	P(OC[6a])2(NHN)(O)	N(PO3)(NCH)(H)	H(NNP)	P(OC[6a])2(NHN)(O)	120.7790	0.000	1	120.7790	0.000	1	120.7790	0.000	1	120.7790	0.000	1	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:3:1:	3:	2:3:3:1:	P-4:N-3:H-1:	N-3:	O-2:N-3:N-3:O-1:	N(PNOO)(NCH)(H)	H(NNP)	P(OC[6a])(NHN)2(O)	N(PNOO)(NCH)(H)	H(NNP)	P(OC[6a])(NHN)2(O)	120.9490	0.000	1	120.9490	0.000	1	120.9490	0.000	1	120.9490	0.000	1	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:3:1:	3:	3:2:2:1:	P-4:N-3:H-1:	N-3:	N-3:O-2:O-2:S-1:	N(POOS)(NCH)(H)	H(NNP)	P(NHN)(OC)2(S)	N(POOS)(NCH)(H)	H(NNP)	P(NHN)(OC)2(S)	120.7660	0.000	1	120.7660	0.000	1	120.7660	0.000	1	120.7660	0.000	1	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:3:1:	3:	3:3:3:1:	P-4:N-3:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(PC[6a]2O)(NCH)(H)	H(NNP)	P(C[6a]C[6a]2)2(NHN)(O)	N(PC[6a]2O)(NCH)(H)	H(NNP)	P(C[6a]C[6a]2)2(NHN)(O)	119.0280	0.000	1	119.0280	0.000	1	116.8435	9.544	2	118.1427	9.836	3	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:3:1:	3:	3:3:3:1:	P-4:N-3:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(PC[6a]2O)(NHP)(H)	H(NNP)	P(C[6a]C[6a]2)2(NHN)(O)	N(PC[6a]2O)(NHP)(H)	H(NNP)	P(C[6a]C[6a]2)2(NHN)(O)	114.6590	0.000	1	114.6590	0.000	1	116.8435	9.544	2	118.1427	9.836	3	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:3:1:	3:	3:3:3:1:	P-4:N-3:H-1:	N-3:	C[6a]-3:N-3:N-3:O-1:	N(PC[6a]NO)(NCH)(H)	H(NNP)	P(C[6a]C[6a]2)(NHN)2(O)	N(PC[6a]NO)(NCH)(H)	H(NNP)	P(C[6a]C[6a]2)(NHN)2(O)	120.7410	0.000	1	120.7410	0.000	1	120.7410	0.000	1	118.1427	9.836	3	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:3:1:	3:	3:3:4:3:	P-4:P-3:H-1:	N-3:	C[6a]-3:C[6a]-3:B-4:N-3:	N(PC[6a]2B)(PC[6a]2)(H)	H(NPP)	P(C[6a]C[6a]2)2(BHHP)(NHP)	N(PC[6a]2B)(PC[6a]2)(H)	H(NPP)	P(C[6a]C[6a]2)2(BHHP)(NHP)	101.5670	0.000	1	101.5670	0.000	1	101.5670	0.000	1	101.5670	0.000	1	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:1:	C-4:P-4:H-1:	N-3:	O-2:O-2:N-3:O-1:	N(CCCH)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	N(CCCH)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	112.3080	5.921	2	112.3080	35.062	2	115.3309	13.582	9	113.6445	38.775	14	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:1:	C-4:P-4:H-1:	N-3:	O-2:O-2:N-3:O-1:	N(CCHH)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	N(CCHH)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	118.3860	0.000	1	118.3860	0.000	1	115.3309	13.582	9	113.6445	38.775	14	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:1:	C-4:P-4:H-1:	N-3:	O-2:O-2:N-3:O-1:	N(CC[6a]CC)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	N(CC[6a]CC)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	117.2380	0.000	1	117.2380	0.000	1	115.3309	13.582	9	113.6445	38.775	14	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:1:	C-4:P-4:H-1:	N-3:	O-2:O-2:N-3:O-1:	N(CC[6a]CH)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	N(CC[6a]CH)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	116.9150	3.726	3	116.9150	13.882	3	115.3309	13.582	9	113.6445	38.775	14	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:1:	C-4:P-4:H-1:	N-3:	O-2:O-2:N-3:O-1:	N(CC[6a]HH)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	N(CC[6a]HH)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	113.8980	0.000	1	113.8980	0.000	1	115.3309	13.582	9	113.6445	38.775	14	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:1:	C-4:P-4:H-1:	N-3:	O-2:O-2:N-3:O-1:	N(CH3)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	N(CH3)(PO3)(H)	H(NCP)	P(OC[6a])2(NCH)(O)	113.0950	0.000	1	113.0950	0.000	1	115.3309	13.582	9	113.6445	38.775	14	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:1:	P-4:P-4:H-1:	N-3:	O-2:O-2:N-3:O-1:	N(PC[6a]2Se)(PO3)(H)	H(NPP)	P(OC[6a])2(NHP)(O)	N(PC[6a]2Se)(PO3)(H)	H(NPP)	P(OC[6a])2(NHP)(O)	95.4624	0.000	1	95.4624	0.000	1	109.5538	100.498	4	113.6445	38.775	14	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:1:	P-4:P-4:H-1:	N-3:	O-2:O-2:N-3:O-1:	N(POOS)(PO3)(H)	H(NPP)	P(OC[6a])2(NHP)(O)	N(POOS)(PO3)(H)	H(NPP)	P(OC[6a])2(NHP)(O)	117.7560	0.000	1	117.7560	0.000	1	109.5538	100.498	4	113.6445	38.775	14	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:1:	P-4:P-4:H-1:	N-3:	O-2:O-2:N-3:O-1:	N(PSeCC)(PO3)(H)	H(NPP)	P(OC[6a])2(NHP)(O)	N(PSeCC)(PO3)(H)	H(NPP)	P(OC[6a])2(NHP)(O)	112.4985	4.279	2	112.4985	18.307	2	109.5538	100.498	4	113.6445	38.775	14	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:1:	P-4:P-4:H-1:	N-3:	O-2:O-2:N-3:S-1:	N(POOS)(PO3)(H)	H(NPP)	P(OC[6a])2(NHP)(S)	N(POOS)(PO3)(H)	H(NPP)	P(OC[6a])2(NHP)(S)	114.8300	0.000	1	114.8300	0.000	1	114.8300	0.000	1	113.6445	38.775	14	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:2:	C-4:P-4:H-1:	N-3:	N-2:N-2:N-3:N-2:	N(CC[6a]CH)(PN3)(H)	H(NCP)	P(NC[5])2(NCH)(NC)	N(CC[6a]CH)(PN3)(H)	H(NCP)	P(NC[5])2(NCH)(NC)	115.2960	0.000	1	115.2960	0.000	1	115.2960	0.000	1	115.2960	0.000	1	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	2:2:3:3:	C-4:P-4:H-1:	N-3:	N-2:N-2:N-3:N-3:	N(CC[6a]CH)(PN3)(H)	H(NCP)	P(NC[5])2(NCH)2	N(CC[6a]CH)(PN3)(H)	H(NCP)	P(NC[5])2(NCH)2	117.6970	3.134	3	117.6970	9.819	3	117.6970	9.819	3	117.6970	9.819	3	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	2:3:2:1:	C-4:P-4:H-1:	N-3:	O-2:N-3:O-2:O-1:	N(CCCH)(PO3)(H)	H(NCP)	P(OC[6a])(NCH)(OC)(O)	N(CCCH)(PO3)(H)	H(NCP)	P(OC[6a])(NCH)(OC)(O)	105.0389	12.035	2	105.0389	144.842	2	105.0389	144.842	2	105.0389	144.842	2	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	2:3:3:1:	C-4:P-4:H-1:	N-3:	O-2:N-3:N-3:O-1:	N(CCCH)(PNOO)(H)	H(NCP)	P(OC[6a])(NCC)(NCH)(O)	N(CCCH)(PNOO)(H)	H(NCP)	P(OC[6a])(NCC)(NCH)(O)	115.2810	0.000	1	115.2810	0.000	1	114.2027	2.294	3	114.2027	2.294	3	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	2:3:3:1:	C-4:P-4:H-1:	N-3:	O-2:N-3:N-3:O-1:	N(CC[6a]HH)(PNOO)(H)	H(NCP)	P(OC[6a])(NCH)2(O)	N(CC[6a]HH)(PNOO)(H)	H(NCP)	P(OC[6a])(NCH)2(O)	113.6635	1.686	2	113.6635	2.844	2	114.2027	2.294	3	114.2027	2.294	3	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:2:2:1:	C-4:P-4:H-1:	N-3:	N-3:O-2:O-2:O-1:	N(CCCH)(PO3)(H)	H(NCP)	P(NCH)(OP)2(O)	N(CCCH)(PO3)(H)	H(NCP)	P(NCH)(OP)2(O)	117.0950	0.000	1	117.0950	0.000	1	115.8135	1.372	4	116.1150	3.524	6	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:2:2:1:	C-4:P-4:H-1:	N-3:	N-3:O-2:O-2:O-1:	N(CC[6]HH)(PO3)(H)	H(NCP)	P(NCH)(OC)2(O)	N(CC[6]HH)(PO3)(H)	H(NCP)	P(NCH)(OC)2(O)	115.5255	1.346	2	115.5255	1.811	2	115.8135	1.372	4	116.1150	3.524	6	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:2:2:1:	C-4:P-4:H-1:	N-3:	N-3:O-2:O-2:O-1:	N(CC[6a]P[6]H)(PO3)(H)	H(NCP)	P(NCH)(OC)2(O)	N(CC[6a]P[6]H)(PO3)(H)	H(NCP)	P(NCH)(OC)2(O)	115.1080	0.000	1	115.1080	0.000	1	115.8135	1.372	4	116.1150	3.524	6	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:2:2:1:	C-4:P-4:H-1:	N-3:	N-3:O-2:O-2:S-1:	N(CCHH)(POOS)(H)	H(NCP)	P(NCH)(OC)2(S)	N(CCHH)(POOS)(H)	H(NCP)	P(NCH)(OC)2(S)	114.2270	0.000	1	114.2270	0.000	1	114.2270	0.000	1	116.1150	3.524	6	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:2:2:1:	C[6]-4:P-4:H-1:	N-3:	N-3:O-2:O-2:O-1:	N(C[6]C[6]2H)(PO3)(H)	H(NC[6]P)	P(NC[6]H)(OC[6a])2(O)	N(C[6]C[6]2H)(PO3)(H)	H(NC[6]P)	P(NC[6]H)(OC[6a])2(O)	119.2090	0.000	1	119.2090	0.000	1	119.2090	0.000	1	116.1150	3.524	6	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:2:3:1:	C-4:P-4:H-1:	N-3:	C[6a]-3:O-2:N-3:S-1:	N(CC[6a]CH)(PC[6a]OS)(H)	H(NCP)	P(C[6a]C[6a]2)(OC[6a])(NCH)(S)	N(CC[6a]CH)(PC[6a]OS)(H)	H(NCP)	P(C[6a]C[6a]2)(OC[6a])(NCH)(S)	116.8380	0.000	1	116.8380	0.000	1	116.8380	0.000	1	117.1903	4.079	3	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:2:3:1:	C-4:P-4:H-1:	N-3:	N-3:O-2:N-3:O-1:	N(CC[6a]HH)(PNOO)(H)	H(NCP)	P(NC[6]H)(OC[6a])(NCH)(O)	N(CC[6a]HH)(PNOO)(H)	H(NCP)	P(NC[6]H)(OC[6a])(NCH)(O)	119.3630	0.000	1	119.3630	0.000	1	119.3630	0.000	1	117.1903	4.079	3	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:2:3:1:	C[6]-4:P-4:H-1:	N-3:	N-3:O-2:N-3:O-1:	N(C[6]C[6]2H)(PNOO)(H)	H(NC[6]P)	P(NC[6]H)(OC[6a])(NCH)(O)	N(C[6]C[6]2H)(PNOO)(H)	H(NC[6]P)	P(NC[6]H)(OC[6a])(NCH)(O)	115.3700	0.000	1	115.3700	0.000	1	115.3700	0.000	1	117.1903	4.079	3	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:2:3:2:	C-4:P-4:H-1:	N-3:	N-3:O-2:N-3:O-2:	N(CC[6a]HH)(PNOO)(H)	H(NCP)	P(NC[6a]H)(OC[6a])(NCH)(OSn)	N(CC[6a]HH)(PNOO)(H)	H(NCP)	P(NC[6a]H)(OC[6a])(NCH)(OSn)	116.1080	0.000	1	116.1080	0.000	1	116.1080	0.000	1	116.1080	0.000	1	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:1:1:	C-4:P-4:H-1:	N-3:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(PC[6a]OO)(H)	H(NCP)	P(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(PC[6a]OO)(H)	H(NCP)	P(C[6a]C[6a]2)(NCH)(O)2	119.4760	0.000	1	119.4760	0.000	1	119.4760	0.000	1	115.9706	9.179	5	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:1:1:	P-4:P-4:H-1:	N-3:	N-3:N-3:O-1:O-1:	N(PNOO)2(H)	H(NPP)	P(NHP)2(O)2	N(PNOO)2(H)	H(NPP)	P(NHP)2(O)2	115.0943	2.668	4	115.0943	7.118	4	115.0943	7.118	4	115.9706	9.179	5	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:2:1:	C[6]-4:P-4:H-1:	N-3:	C[6a]-3:N-3:O-2:O-1:	N(C[6]C[6]2H)(PC[6a]OO)(H)	H(NC[6]P)	P(C[6a]C[6a]2)(NC[6]H)(OC[6])(O)	N(C[6]C[6]2H)(PC[6a]OO)(H)	H(NC[6]P)	P(C[6a]C[6a]2)(NC[6]H)(OC[6])(O)	118.2490	0.000	1	118.2490	0.000	1	118.2490	0.000	1	114.2038	18.027	5	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:2:1:	P-4:C-4:H-1:	N-3:	N-3:N-3:N-2:O-1:	N(PNNO)(CH3)(H)	H(NCP)	P(NCH)2(NC)(O)	N(PNNO)(CH3)(H)	H(NCP)	P(NCH)2(NC)(O)	113.8865	7.046	2	113.8865	49.651	2	113.8865	49.651	2	114.2038	18.027	5	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:2:1:	P-4:C-4:H-1:	N-3:	N-3:N-3:O-2:O-1:	N(PNOO)(CC3)(H)	H(NCP)	P(NCH)2(OP)(O)	N(PNOO)(CC3)(H)	H(NCP)	P(NCH)2(OP)(O)	112.4985	0.274	2	112.4985	0.075	2	112.4985	0.075	2	114.2038	18.027	5	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:2:2:	P-4:C-4:H-1:	N-3:	N-3:N-3:O-2:O-2:	N(PNOO)(CC3)(H)	H(NCP)	P(NCH)2(OMn)(OP)	N(PNOO)(CC3)(H)	H(NCP)	P(NCH)2(OMn)(OP)	112.5567	3.262	3	112.5567	10.640	3	112.5567	10.640	3	112.6052	7.103	4	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:2:2:	P-4:C-4:H-1:	N-3:	N[6]-3:N-3:N-2:N-2:	N(PN[6]NN)(CCHH)(H)	H(NCP)	P(N[6]C[6]2)(NCH)(NP)2	N(PN[6]NN)(CCHH)(H)	H(NCP)	P(N[6]C[6]2)(NCH)(NP)2	112.7510	0.000	1	112.7510	0.000	1	112.7510	0.000	1	112.6052	7.103	4	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:2:3:	P-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:Se-2:N-3:	N(PC[6a]2Se)2(H)	H(NPP)	P(C[6a]C[6a]2)2(SeAg)(NHP)	N(PC[6a]2Se)2(H)	H(NPP)	P(C[6a]C[6a]2)2(SeAg)(NHP)	115.6087	1.580	6	115.6087	2.495	6	115.6087	2.495	6	115.4616	2.231	7	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:2:3:	P-4:Si-4:H-1:	N-3:	C[6a]-3:C[6a]-3:C-2:N-3:	N(PC[6a]2C)(SiC3)(H)	H(NSiP)	P(C[6a]C[6a]2)2(CC[6a])(NSiH)	N(PC[6a]2C)(SiC3)(H)	H(NSiP)	P(C[6a]C[6a]2)2(CC[6a])(NSiH)	114.5790	0.000	1	114.5790	0.000	1	114.5790	0.000	1	115.4616	2.231	7	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(CC[5a]CH)(PC[6a]2O)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	N(CC[5a]CH)(PC[6a]2O)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	123.7460	0.000	1	123.7460	0.000	1	115.0514	49.986	7	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(CC[6a]CC)(PC[6a]2O)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	N(CC[6a]CC)(PC[6a]2O)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	114.1310	0.000	1	114.1310	0.000	1	115.0514	49.986	7	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(CC[6a]CH)(PC[6a]2O)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	N(CC[6a]CH)(PC[6a]2O)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	113.4966	7.270	5	113.4966	52.847	5	115.0514	49.986	7	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C-4:P-4:H-1:	N-3:	C[6a]-3:N-3:N-3:O-1:	N(CC[6a]HH)(PC[6a]NO)(H)	H(NCP)	P(C[6a]C[6a]2)(NC[6a]H)(NCH)(O)	N(CC[6a]HH)(PC[6a]NO)(H)	H(NCP)	P(C[6a]C[6a]2)(NC[6a]H)(NCH)(O)	111.5210	0.663	2	111.5210	0.440	2	111.5210	0.440	2	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(CCCH)(PNNO)(H)	H(NCP)	P(NCH)3(O)	N(CCCH)(PNNO)(H)	H(NCP)	P(NCH)3(O)	117.5452	0.687	4	117.5452	0.472	4	115.7911	4.903	17	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(CC[6a]CH)(PNNO)(H)	H(NCP)	P(NCH)3(O)	N(CC[6a]CH)(PNNO)(H)	H(NCP)	P(NCH)3(O)	115.5109	2.547	8	115.5109	6.487	8	115.7911	4.903	17	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(CC[6a]HH)(PNNO)(H)	H(NCP)	P(NCH)3(O)	N(CC[6a]HH)(PNNO)(H)	H(NCP)	P(NCH)3(O)	114.3130	1.825	3	114.3130	3.331	3	115.7911	4.903	17	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(CC[6a]HH)(PNNO)(H)	H(NCP)	P(NC[6a]H)(NCH)2(O)	N(CC[6a]HH)(PNNO)(H)	H(NCP)	P(NC[6a]H)(NCH)2(O)	115.6205	2.326	2	115.6205	5.409	2	115.7911	4.903	17	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C-4:P-4:H-1:	N-3:	N-3:N-3:N-3:S-1:	N(CC[6a]HH)(PNNS)(H)	H(NCP)	P(NCH)3(S)	N(CC[6a]HH)(PNNS)(H)	H(NCP)	P(NCH)3(S)	114.5570	1.097	2	114.5570	1.204	2	114.5570	1.204	2	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[5]-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[5]C[5,6a]C[5]C)(PC[6a]2O)(H)	H(NC[5]P)	P(C[6a]C[6a]2)2(NC[5]H)(O)	N(C[5]C[5,6a]C[5]C)(PC[6a]2O)(H)	H(NC[5]P)	P(C[6a]C[6a]2)2(NC[5]H)(O)	114.8113	0.384	4	114.8113	0.148	4	114.8113	0.148	4	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[5]-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	H(NC[5]P)	P(C[6a]C[6a]2)2(NC[5]H)(S)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	H(NC[5]P)	P(C[6a]C[6a]2)2(NC[5]H)(S)	114.4477	1.649	3	114.4477	2.718	3	114.4477	2.718	3	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[5]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[5]C[5]2H)(PNNO)(H)	H(NC[5]P)	P(NC[5]H)2(NCC)(O)	N(C[5]C[5]2H)(PNNO)(H)	H(NC[5]P)	P(NC[5]H)2(NCC)(O)	114.2485	5.212	2	114.2485	27.166	2	114.2485	27.166	2	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[6]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]C)(NC[6]H)2(O)	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]C)(NC[6]H)2(O)	118.9575	0.596	2	118.9575	0.355	2	116.2086	6.903	10	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[6]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)2(NCC)(O)	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)2(NCC)(O)	115.4275	4.410	2	115.4275	19.450	2	116.2086	6.903	10	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[6]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)2(NCH)(O)	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)2(NCH)(O)	118.6580	0.000	1	118.6580	0.000	1	116.2086	6.903	10	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[6]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)3(O)	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)3(O)	114.4718	1.592	4	114.4718	2.536	4	116.2086	6.903	10	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[6]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6a]H)(NC[6]C)(NC[6]H)(O)	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6a]H)(NC[6]C)(NC[6]H)(O)	116.7710	0.000	1	116.7710	0.000	1	116.2086	6.903	10	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	C[6]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:S-1:	N(C[6]C[6]2H)(PNNS)(H)	H(NC[6]P)	P(NC[6]H)3(S)	N(C[6]C[6]2H)(PNNS)(H)	H(NC[6]P)	P(NC[6]H)3(S)	115.9340	0.000	1	115.9340	0.000	1	115.9340	0.000	1	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:C-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(PC[6a]2O)(CCCH)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	N(PC[6a]2O)(CCCH)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(O)	112.2710	2.038	2	112.2710	4.153	2	112.2710	4.153	2	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:C-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(PC[6a]2Se)(CC[6a]CH)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(Se)	N(PC[6a]2Se)(CC[6a]CH)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(Se)	119.4035	0.276	2	119.4035	0.076	2	119.4035	0.076	2	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:C-4:H-1:	N-3:	N-3:N-3:N-3:O-1:	N(PNNO)(CC3)(H)	H(NCP)	P(NCH)3(O)	N(PNNO)(CC3)(H)	H(NCP)	P(NCH)3(O)	114.7242	1.604	4	114.7242	2.572	4	114.7242	2.572	4	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:S-1:	N(PC[6a]2S)(PCCS)(H)	H(NPP)	P(C[6a]C[6a]2)2(NHP)(S)	N(PC[6a]2S)(PCCS)(H)	H(NPP)	P(C[6a]C[6a]2)2(NHP)(S)	112.4420	0.000	1	112.4420	0.000	1	112.4420	0.000	1	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(PC[6a]2Se)(PCCS)(H)	H(NPP)	P(C[6a]C[6a]2)2(NHP)(Se)	N(PC[6a]2Se)(PCCS)(H)	H(NPP)	P(C[6a]C[6a]2)2(NHP)(Se)	112.1580	0.000	1	112.1580	0.000	1	120.0367	89.497	3	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(PC[6a]2Se)(PO3)(H)	H(NPP)	P(C[6a]C[6a]2)2(NHP)(Se)	N(PC[6a]2Se)(PO3)(H)	H(NPP)	P(C[6a]C[6a]2)2(NHP)(Se)	130.5290	0.000	1	130.5290	0.000	1	120.0367	89.497	3	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:1:	P-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(PC[6a]2Se)2(H)	H(NPP)	P(C[6a]C[6a]2)2(NHP)(Se)	N(PC[6a]2Se)2(H)	H(NPP)	P(C[6a]C[6a]2)2(NHP)(Se)	117.4230	0.000	1	117.4230	0.000	1	120.0367	89.497	3	115.4978	14.251	60	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:2:	C-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:N-2:	N(CC[6a]CH)(PC[6a]2N)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(NC)	N(CC[6a]CH)(PC[6a]2N)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)(NC)	108.5870	0.969	4	108.5870	0.938	4	108.5870	0.938	4	113.9217	14.272	15	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:2:	C-4:P-4:H-1:	N-3:	N-3:N-3:N-3:N-2:	N(CC[6a]2C[5])(PN3)(H)	H(NCP)	P(NCH)3(NC)	N(CC[6a]2C[5])(PN3)(H)	H(NCP)	P(NCH)3(NC)	113.5640	0.000	1	113.5640	0.000	1	113.5640	0.000	1	113.9217	14.272	15	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:2:	C-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-2:	N(CC[6a]HH)(PNNO)(H)	H(NCP)	P(NCH)3(OSn)	N(CC[6a]HH)(PNNO)(H)	H(NCP)	P(NCH)3(OSn)	117.0230	1.214	3	117.0230	1.474	3	117.0230	1.474	3	113.9217	14.272	15	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:2:	C[6]-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:N-2:	N(C[6]C[6]2H)(PC[6a]2N)(H)	H(NC[6]P)	P(C[6a]C[6a]2)2(NC[6]H)(NC[6a])	N(C[6]C[6]2H)(PC[6a]2N)(H)	H(NC[6]P)	P(C[6a]C[6a]2)2(NC[6]H)(NC[6a])	119.2600	0.000	1	119.2600	0.000	1	119.2600	0.000	1	113.9217	14.272	15	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:2:	C[6]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-2:	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)3(OCu)	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)3(OCu)	113.6515	1.737	2	113.6515	3.018	2	115.0975	2.886	6	113.9217	14.272	15	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:2:	C[6]-4:P-4:H-1:	N-3:	N-3:N-3:N-3:O-2:	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)3(OSn)	N(C[6]C[6]2H)(PNNO)(H)	H(NC[6]P)	P(NC[6]H)3(OSn)	115.8205	1.309	4	115.8205	1.713	4	115.0975	2.886	6	113.9217	14.272	15	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:3:	C-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(CC[5a]HH)(PC[6a]3)(H)	H(NCP)	P(C[6a]C[6a]2)3(NCH)	N(CC[5a]HH)(PC[6a]3)(H)	H(NCP)	P(C[6a]C[6a]2)3(NCH)	118.5820	0.000	1	118.5820	0.000	1	118.5820	0.000	1	115.4979	26.364	10	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:3:	C-4:P-4:H-1:	N-3:	N-3:N-3:N-3:N-3:	N(CC[6a]HH)(PN3)(H)	H(NCP)	P(NCH)4	N(CC[6a]HH)(PN3)(H)	H(NCP)	P(NCH)4	117.7900	0.000	1	117.7900	0.000	1	117.7900	0.000	1	115.4979	26.364	10	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:3:	C[3x6]-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:C[5]-3:N-3:	N(C[3x6]C[6,6]3)(PC[6a]2C[5])(H)	H(NC[3x6]P)	P(C[6a]C[6a]2)2(C[5]C[5]2)(NC[3x6]H)	N(C[3x6]C[6,6]3)(PC[6a]2C[5])(H)	H(NC[3x6]P)	P(C[6a]C[6a]2)2(C[5]C[5]2)(NC[3x6]H)	112.9310	0.000	1	112.9310	0.000	1	112.9310	0.000	1	115.4979	26.364	10	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:3:	P-4:C-4:H-1:	N-3:	C[6a]-3:C[6a]-3:C-3:N-3:	N(PC[6a]2C)(CCCH)(H)	H(NCP)	P(C[6a]C[6a]2)2(CHP)(NCH)	N(PC[6a]2C)(CCCH)(H)	H(NCP)	P(C[6a]C[6a]2)2(CHP)(NCH)	116.3380	0.000	1	116.3380	0.000	1	116.3380	0.000	1	115.4979	26.364	10	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:3:	P-4:C-4:H-1:	N-3:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(PC[6a]3)(CC3)(H)	H(NCP)	P(C[6a]C[6a]2)3(NCH)	N(PC[6a]3)(CC3)(H)	H(NCP)	P(C[6a]C[6a]2)3(NCH)	112.0120	0.000	1	112.0120	0.000	1	112.0120	0.000	1	115.4979	26.364	10	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:3:	P-4:C-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:N-3:	N(PC[6a]2N)(CCCH)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)2	N(PC[6a]2N)(CCCH)(H)	H(NCP)	P(C[6a]C[6a]2)2(NCH)2	118.6330	0.887	4	118.6330	0.787	4	118.6330	0.787	4	115.4979	26.364	10	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:3:3:	P-4:Si-4:H-1:	N-3:	C[6a]-3:C[6a]-3:N-3:C-3:	N(PC[6a]2C)(SiC3)(H)	H(NSiP)	P(C[6a]C[6a]2)2(NSiH)(CCP)	N(PC[6a]2C)(SiC3)(H)	H(NSiP)	P(C[6a]C[6a]2)2(NSiH)(CCP)	102.7940	0.000	1	102.7940	0.000	1	102.7940	0.000	1	115.4979	26.364	10	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:4:3:	C-4:P-4:H-1:	N-3:	C[6a]-3:C[6a]-3:B-4:N-3:	N(CC[6a]CH)(PC[6a]2B)(H)	H(NCP)	P(C[6a]C[6a]2)2(BH3)(NCH)	N(CC[6a]CH)(PC[6a]2B)(H)	H(NCP)	P(C[6a]C[6a]2)2(BH3)(NCH)	119.1525	0.240	2	119.1525	0.057	2	119.1525	0.057	2	117.2370	4.970	4	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:4:3:	P-4:C-4:H-1:	N-3:	C[6a]-3:C[6a]-3:B-4:N-3:	N(PC[6a]2B)(CCHH)(H)	H(NCP)	P(C[6a]C[6a]2)2(BH3)(NCH)	N(PC[6a]2B)(CCHH)(H)	H(NCP)	P(C[6a]C[6a]2)2(BH3)(NCH)	115.6190	0.000	1	115.6190	0.000	1	115.6190	0.000	1	117.2370	4.970	4	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:3:4:3:	P-4:C-4:H-1:	N-3:	C[6a]-3:C[6a]-3:C-4:N-3:	N(PC[6a]2C)(CCCH)(H)	H(NCP)	P(C[6a]C[6a]2)2(CH3)(NCH)	N(PC[6a]2C)(CCCH)(H)	H(NCP)	P(C[6a]C[6a]2)2(CH3)(NCH)	115.0240	0.000	1	115.0240	0.000	1	115.0240	0.000	1	117.2370	4.970	4	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:4:3:1:	C-4:P-4:H-1:	N-3:	C[6a]-3:C-4:N-3:O-1:	N(CC[6a]CH)(PC[6a]CO)(H)	H(NCP)	P(C[6a]C[6a]2)(CC3)(NCH)(O)	N(CC[6a]CH)(PC[6a]CO)(H)	H(NCP)	P(C[6a]C[6a]2)(CC3)(NCH)(O)	119.4060	0.000	1	119.4060	0.000	1	119.4060	0.000	1	119.4060	0.000	1	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:4:4:3:	C-4:P-4:H-1:	N-3:	C[6a]-3:B-4:C-4:N-3:	N(CC[6a]HH)(PC[6a]BC)(H)	H(NCP)	P(C[6a]C[6a]2)(BH3)(CC3)(NCH)	N(CC[6a]HH)(PC[6a]BC)(H)	H(NCP)	P(C[6a]C[6a]2)(BH3)(CC3)(NCH)	109.1260	0.000	1	109.1260	0.000	1	109.1260	0.000	1	107.8095	3.466	2	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	3:4:4:3:	P-4:C-4:H-1:	N-3:	C[6a]-3:P-4:C-4:N-3:	N(PC[6a]CP)(CC3)(H)	H(NCP)	P(C[6a]C[6a]2)(PC[6a]WW)(CH3)(NCH)	N(PC[6a]CP)(CC3)(H)	H(NCP)	P(C[6a]C[6a]2)(PC[6a]WW)(CH3)(NCH)	106.4930	0.000	1	106.4930	0.000	1	106.4930	0.000	1	107.8095	3.466	2	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	4:3:2:1:	C-4:P-4:H-1:	N-3:	C-4:N-3:N-2:O-1:	N(CCCH)(PCNO)(H)	H(NCP)	P(CC3)(NCH)(NC)(O)	N(CCCH)(PCNO)(H)	H(NCP)	P(CC3)(NCH)(NC)(O)	116.2817	2.029	3	116.2817	4.117	3	116.2817	4.117	3	116.8588	4.077	4	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	4:3:2:1:	C-4:P-4:H-1:	N-3:	C-4:N-3:S-2:O-1:	N(CC[6a]CH)(PCOS)(H)	H(NCP)	P(CCHH)(NCH)(SC)(O)	N(CC[6a]CH)(PCOS)(H)	H(NCP)	P(CCHH)(NCH)(SC)(O)	118.5900	0.000	1	118.5900	0.000	1	118.5900	0.000	1	116.8588	4.077	4	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	4:3:3:1:	C-4:P-4:H-1:	N-3:	C-4:N-3:N-3:O-1:	N(CCCH)(PCNO)(H)	H(NCP)	P(CC3)(NCH)2(O)	N(CCCH)(PCNO)(H)	H(NCP)	P(CC3)(NCH)2(O)	114.0616	3.871	9	114.0616	14.983	9	114.0616	14.983	9	114.0616	14.983	9	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	4:4:3:1:	P-4:P-4:H-1:	N-3:	C-4:C-4:N-3:S-1:	N(PC[6a]2S)(PCCS)(H)	H(NPP)	P(CCCH)2(NHP)(S)	N(PC[6a]2S)(PCCS)(H)	H(NPP)	P(CCCH)2(NHP)(S)	114.9440	0.000	1	114.9440	0.000	1	113.6090	3.564	2	114.5110	2.766	4	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	4:4:3:1:	P-4:P-4:H-1:	N-3:	C-4:C-4:N-3:S-1:	N(PC[6a]2Se)(PCCS)(H)	H(NPP)	P(CCCH)2(NHP)(S)	N(PC[6a]2Se)(PCCS)(H)	H(NPP)	P(CCCH)2(NHP)(S)	112.2740	0.000	1	112.2740	0.000	1	113.6090	3.564	2	114.5110	2.766	4	115.1037	16.776	219	115.1037	16.776	219
956	951	992	0:SP3_SP-NON_SP3	N	H	P	4:4:1:	3:	4:4:3:1:	P-4:P-4:H-1:	N-3:	C-4:C-4:N-3:Se-1:	N(PSeCC)(PO3)(H)	H(NPP)	P(CCCH)2(NHP)(Se)	N(PSeCC)(PO3)(H)	H(NPP)	P(CCCH)2(NHP)(Se)	115.4130	1.216	2	115.4130	1.479	2	115.4130	1.479	2	114.5110	2.766	4	115.1037	16.776	219	115.1037	16.776	219
956	951	996	0:SP2_SP-NON_SP3	N	H	Si[4,5]	4:3:1:	3:	4:4:3:3:	Si[4,5]-4:C[6a]-3:H-1:	N-3:	C[4,5]-4:C[4,5]-4:N[5]-3:N-3:	N(Si[4,5]C[4,5]2N[5])(C[6a]C[6a]2)(H)	H(NSi[4,5]C[6a])	Si[4,5](C[4,5]C[4,5]C[5]C)2(N[5]C[6a]C[5])(NC[6a]H)	N(Si[4,5]C[4,5]2N[5])(C[6a]C[6a]2)(H)	H(NSi[4,5]C[6a])	Si[4,5](C[4,5]C[4,5]C[5]C)2(N[5]C[6a]C[5])(NC[6a]H){1|H<1>,2|C<4>,5|C<3>}	109.5330	0.000	1	109.5330	0.000	1	109.5330	0.000	1	109.5330	0.000	1	109.5330	0.000	1	109.5330	0.000	1
956	951	996	0:SP3_SP-NON_SP3	N	H	Si[4]	4:4:1:	3:	3:3:4:3:	Si[4]-4:C-4:H-1:	N-3:	N[4]-3:N[4]-3:C-4:N-3:	N(Si[4]N[4]2C)(CC3)(H)	H(NSi[4]C)	Si[4](N[4]Si[4]C)2(CH3)(NCH)	N(Si[4]N[4]2C)(CC3)(H)	H(NSi[4]C)	Si[4](N[4]Si[4]C)2(CH3)(NCH){1|C<4>,1|N<3>}	111.4990	0.000	2	111.4990	0.000	2	111.4990	0.000	2	111.4990	0.000	2	111.4990	0.000	2	111.4990	0.000	2
956	952	952	0:SP2_SP3_SP3	N	S	S	3:4:4:	3:3:1:1:	3:3:1:1:	C-3:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[6])(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]C[6])(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	121.9500	0.000	1	121.9500	0.000	1	121.9500	0.000	1	123.1015	2.335	30	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	121.2990	0.803	2	121.2990	0.645	2	122.3568	0.754	9	123.1015	2.335	30	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	122.1560	0.000	1	122.1560	0.000	1	122.3568	0.754	9	123.1015	2.335	30	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]O[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	N(C[5a]C[5a]O[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	122.6670	0.000	1	122.6670	0.000	1	122.3568	0.754	9	123.1015	2.335	30	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]S[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	N(C[5a]C[5a]S[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	122.1690	0.000	1	122.1690	0.000	1	122.3568	0.754	9	123.1015	2.335	30	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]N[5a,6a]C[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	N(C[5a]N[5a,6a]C[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	122.5255	0.738	2	122.5255	0.544	2	122.3568	0.754	9	123.1015	2.335	30	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]N[5a]S[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	N(C[5a]N[5a]S[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	123.2850	0.810	2	123.2850	0.657	2	122.3568	0.754	9	123.1015	2.335	30	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:S-4:S-4:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[5a]OO)2	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	N(C[6a]C[6a]2)(SC[5a]OO)2	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	122.9280	0.000	1	122.9280	0.000	1	122.9280	0.000	1	123.1015	2.335	30	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6a]S)(O)2	S(C[6a]C[6a]2)(NC[6a]S)(O)2	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6a]S)(O)2	S(C[6a]C[6a]2)(NC[6a]S)(O)2	121.9847	0.236	3	121.9847	0.056	3	123.4198	2.837	18	123.1015	2.335	30	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6a]S)(O)2	S(C[6a]C[6a]2)(NC[6a]S)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6a]S)(O)2	S(C[6a]C[6a]2)(NC[6a]S)(O)2	123.7068	1.705	15	123.7068	2.908	15	123.4198	2.837	18	123.1015	2.335	30	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	3:4:4:	3:3:1:1:	3:3:1:1:	N[5a]-3:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(N[5a]C[5a]S[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NN[5a]S)(O)2	S(C[6a]C[6a]2)(NN[5a]S)(O)2	N(N[5a]C[5a]S[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NN[5a]S)(O)2	S(C[6a]C[6a]2)(NN[5a]S)(O)2	125.3990	0.000	1	125.3990	0.000	1	125.3990	0.000	1	123.1015	2.335	30	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	3:4:4:	3:4:1:1:	3:4:1:1:	C[5a]-3:S-4:S-4:	N-3:C-4:O-1:O-1:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]2)(SCOO)2	S(NC[5a]S)(CH3)(O)2	S(NC[5a]S)(CH3)(O)2	N(C[5a]C[5a]2)(SCOO)2	S(NC[5a]S)(CH3)(O)2	S(NC[5a]S)(CH3)(O)2	121.5390	0.000	1	121.5390	0.000	1	119.6360	7.243	2	121.0796	3.991	5	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	3:4:4:	3:4:1:1:	3:4:1:1:	C[5a]-3:S-4:S-4:	N-3:C-4:O-1:O-1:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]N[5a])(SCOO)2	S(NC[5a]S)(CH3)(O)2	S(NC[5a]S)(CH3)(O)2	N(C[5a]C[5a]N[5a])(SCOO)2	S(NC[5a]S)(CH3)(O)2	S(NC[5a]S)(CH3)(O)2	117.7330	0.000	1	117.7330	0.000	1	119.6360	7.243	2	121.0796	3.991	5	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:S-4:S-4:	N-3:C-4:O-1:O-1:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)2	S(NC[6a]S)(CF3)(O)2	S(NC[6a]S)(CF3)(O)2	N(C[6a]C[6a]2)(SCOO)2	S(NC[6a]S)(CF3)(O)2	S(NC[6a]S)(CF3)(O)2	122.5845	0.086	2	122.5845	0.007	2	122.0420	0.887	3	121.0796	3.991	5	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:S-4:S-4:	N-3:C-4:O-1:O-1:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)2	S(NC[6a]S)(CH3)(O)2	S(NC[6a]S)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)2	S(NC[6a]S)(CH3)(O)2	S(NC[6a]S)(CH3)(O)2	120.9570	0.000	1	120.9570	0.000	1	122.0420	0.887	3	121.0796	3.991	5	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:S-4:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(H)	S(C[6a]C[6a]2)(NHS)(O)2	S(C[6a]C[6a]2)(NHS)(O)2	N(SC[6a]OO)2(H)	S(C[6a]C[6a]2)(NHS)(O)2	S(C[6a]C[6a]2)(NHS)(O)2	126.3290	0.000	1	126.3290	0.000	1	126.3290	0.000	1	126.3290	0.000	1	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:S-4:H-1:	C-4:N-3:O-1:O-1:	N-3:N-3:O-1:O-1:	N(SCOO)(SNOO)(H)	S(CH3)(NHS)(O)2	S(NHS)2(O)2	N(SCOO)(SNOO)(H)	S(CH3)(NHS)(O)2	S(NHS)2(O)2	124.4015	1.719	2	124.4015	2.955	2	124.4015	2.955	2	124.4015	2.955	2	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:2:	3:3:1:1:	3:3:1:1:	S-4:S-4:C-2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CC)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CC)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	122.1045	0.425	2	122.1045	0.181	2	122.1045	0.181	2	122.1045	0.181	2	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:3:	3:3:1:1:	3:3:1:1:	S-4:S-4:C-3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CCC)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CCC)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	122.5240	0.682	2	122.5240	0.465	2	122.3440	0.554	10	122.3440	0.554	10	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:3:	3:3:1:1:	3:3:1:1:	S-4:S-4:C-3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CCH)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CCH)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	123.2110	0.000	1	123.2110	0.000	1	122.3440	0.554	10	122.3440	0.554	10	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:3:	3:3:1:1:	3:3:1:1:	S-4:S-4:C-3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CC[5]C)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CC[5]C)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	122.8290	0.000	1	122.8290	0.000	1	122.3440	0.554	10	122.3440	0.554	10	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:3:	3:3:1:1:	3:3:1:1:	S-4:S-4:C-3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CC[6]H)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CC[6]H)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	121.3170	0.000	1	121.3170	0.000	1	122.3440	0.554	10	122.3440	0.554	10	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:3:	3:3:1:1:	3:3:1:1:	S-4:S-4:C-3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CC[6a]C)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CC[6a]C)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	122.0692	0.805	4	122.0692	0.649	4	122.3440	0.554	10	122.3440	0.554	10	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:3:	3:3:1:1:	3:3:1:1:	S-4:S-4:C-3:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CSeC)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CSeC)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	122.7580	0.000	1	122.7580	0.000	1	122.3440	0.554	10	122.3440	0.554	10	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:3:	4:3:1:1:	4:3:1:1:	S-4:S-4:C-3:	C-4:N-3:O-1:O-1:	C-4:N-3:O-1:O-1:	N(SCOO)2(CCO)	S(CH3)(NCS)(O)2	S(CH3)(NCS)(O)2	N(SCOO)2(CCO)	S(CH3)(NCS)(O)2	S(CH3)(NCS)(O)2	120.7770	0.000	1	120.7770	0.000	1	120.7770	0.000	1	120.7770	0.000	1	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[5a]HH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	122.2810	0.000	1	122.2810	0.000	1	121.5125	2.604	6	121.2239	2.502	18	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]CH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	120.4560	1.444	3	120.4560	2.085	3	121.5125	2.604	6	121.2239	2.502	18	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]HH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	122.7130	1.424	2	122.7130	2.028	2	121.5125	2.604	6	121.2239	2.502	18	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[3]-4:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(C[3]C[3]2H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[3]S)(O)2	S(C[6a]C[6a]2)(NC[3]S)(O)2	N(C[3]C[3]2H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[3]S)(O)2	S(C[6a]C[6a]2)(NC[3]S)(O)2	124.3830	0.000	1	124.3830	0.000	1	124.3830	0.000	1	121.2239	2.502	18	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	121.5825	0.015	2	121.5825	0.000	2	120.7652	3.298	6	121.2239	2.502	18	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	N(C[6]C[6]2H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	120.3565	2.197	4	120.3565	4.828	4	120.7652	3.298	6	121.2239	2.502	18	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:S-4:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CCHH)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CCHH)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	120.8127	0.401	3	120.8127	0.161	3	120.7964	0.091	5	121.2239	2.502	18	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:S-4:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CC[5]HH)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CC[5]HH)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	120.6320	0.000	1	120.6320	0.000	1	120.7964	0.091	5	121.2239	2.502	18	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:S-4:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CH3)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CH3)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	120.9120	0.000	1	120.9120	0.000	1	120.7964	0.091	5	121.2239	2.502	18	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	4:3:1:1:	S-4:S-4:C-4:	C[6a]-3:N-3:O-1:O-1:	C-4:N-3:O-1:O-1:	N(SC[6a]OO)(SCOO)(CH3)	S(C[6a]C[6a]2)(NCS)(O)2	S(CH3)(NCS)(O)2	N(SC[6a]OO)(SCOO)(CH3)	S(C[6a]C[6a]2)(NCS)(O)2	S(CH3)(NCS)(O)2	119.8530	0.000	1	119.8530	0.000	1	119.8530	0.000	1	119.8530	0.000	1	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:4:	3:4:1:1:	3:4:1:1:	B[5]-4:S-4:S-4:	N-3:C-4:O-1:O-1:	N-3:C-4:O-1:O-1:	N(B[5]C[5,6a]P[5]H)(SCOO)2	S(NB[5]S)(CF3)(O)2	S(NB[5]S)(CF3)(O)2	N(B[5]C[5,6a]P[5]H)(SCOO)2	S(NB[5]S)(CF3)(O)2	S(NB[5]S)(CF3)(O)2	120.7960	0.000	1	120.7960	0.000	1	120.7960	0.000	1	120.7960	0.000	1	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP2_SP3_SP3	N	S	S	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:S-4:S-4:	C-4:N-3:O-1:O-1:	C-4:N-3:O-1:O-1:	N(CC[6a]HH)(SCOO)2	S(CH3)(NCS)(O)2	S(CH3)(NCS)(O)2	N(CC[6a]HH)(SCOO)2	S(CH3)(NCS)(O)2	S(CH3)(NCS)(O)2	120.4780	0.000	1	120.4780	0.000	1	120.4780	0.000	1	120.4780	0.000	1	122.2939	3.112	72	122.2939	3.112	72
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:S-4:H-1:	C[5a]-3:N-3:O-1:O-1:	C[5a]-3:N-3:O-1:O-1:	N(SC[5a]OO)2(H)	S(C[5a]N[5a]S[5a])(NHS)(O)2	S(C[5a]N[5a]S[5a])(NHS)(O)2	N(SC[5a]OO)2(H)	S(C[5a]N[5a]S[5a])(NHS)(O)2	S(C[5a]N[5a]S[5a])(NHS)(O)2	124.3960	0.000	1	124.3960	0.000	1	124.3960	0.000	1	125.1423	1.463	4	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:S-4:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(H)	S(C[6a]C[6a]2)(NHS)(O)2	S(C[6a]C[6a]2)(NHS)(O)2	N(SC[6a]OO)2(H)	S(C[6a]C[6a]2)(NHS)(O)2	S(C[6a]C[6a]2)(NHS)(O)2	125.3910	1.350	3	125.3910	1.824	3	125.3910	1.824	3	125.1423	1.463	4	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:1:	3:4:1:1:	3:4:1:1:	S-4:S-4:Cl-1:	N-3:C-4:O-1:O-1:	N-3:C-4:O-1:O-1:	N(SCOO)2(Cl)	S(NClS)(CH3)(O)2	S(NClS)(CH3)(O)2	N(SCOO)2(Cl)	S(NClS)(CH3)(O)2	S(NClS)(CH3)(O)2	120.2400	0.000	1	120.2400	0.000	1	120.2400	0.000	1	120.2400	0.000	1	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:S-4:H-1:	C-4:N-3:O-1:O-1:	N-3:N-3:O-1:O-1:	N(SCOO)(SNOO)(H)	S(CF3)(NHS)(O)2	S(NHS)2(O)2	N(SCOO)(SNOO)(H)	S(CF3)(NHS)(O)2	S(NHS)2(O)2	126.1270	0.000	1	126.1270	0.000	1	126.1270	0.000	1	126.1270	0.000	1	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:1:	4:3:1:1:	4:3:1:1:	S-4:S-4:F-1:	C-4:N-3:O-1:O-1:	C-4:N-3:O-1:O-1:	N(SCOO)2(F)	S(CF3)(NFS)(O)2	S(CF3)(NFS)(O)2	N(SCOO)2(F)	S(CF3)(NFS)(O)2	S(CF3)(NFS)(O)2	128.0000	0.000	1	128.0000	0.000	1	128.0000	0.000	1	128.0000	0.000	1	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:2:	3:3:1:1:	3:3:1:1:	S-4:S-4:O-2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(OS)	S(C[6a]C[6a]2)(NOS)(O)2	S(C[6a]C[6a]2)(NOS)(O)2	N(SC[6a]OO)2(OS)	S(C[6a]C[6a]2)(NOS)(O)2	S(C[6a]C[6a]2)(NOS)(O)2	125.4330	0.000	1	125.4330	0.000	1	125.4330	0.000	1	122.0088	6.433	4	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:2:	3:3:1:1:	3:3:1:1:	S-4:S-4:S-2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(SC)	S(C[6a]C[6a]2)(NSS)(O)2	S(C[6a]C[6a]2)(NSS)(O)2	N(SC[6a]OO)2(SC)	S(C[6a]C[6a]2)(NSS)(O)2	S(C[6a]C[6a]2)(NSS)(O)2	120.8673	1.353	3	120.8673	1.832	3	120.8673	1.832	3	122.0088	6.433	4	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:2:1:1:	S-4:C-4:S-4:	C[6a]-3:N-3:O-1:O-1:	N-3:O-2:O-1:O-1:	N(SC[6a]OO)(CCCH)(SO3)	S(C[6a]C[6a]2)(NCS)(O)2	S(NCS)(OC)(O)2	N(SC[6a]OO)(CCCH)(SO3)	S(C[6a]C[6a]2)(NCS)(O)2	S(NCS)(OC)(O)2	116.9730	0.000	1	116.9730	0.000	1	116.9730	0.000	1	116.9730	0.000	1	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]CH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	121.0806	0.967	5	121.0806	0.934	5	121.5300	0.999	11	120.5249	3.327	28	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[5]H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]C[5]H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	121.7500	0.000	1	121.7500	0.000	1	121.5300	0.999	11	120.5249	3.327	28	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)2	S(C[6a]C[6a,6a]C[6a])(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]HH)(SC[6a]OO)2	S(C[6a]C[6a,6a]C[6a])(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	121.7090	0.000	1	121.7090	0.000	1	121.5300	0.999	11	120.5249	3.327	28	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]HH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	121.9920	1.199	4	121.9920	1.438	4	121.5300	0.999	11	120.5249	3.327	28	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[3x6]-4:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(C[3x6]C[6,6]3)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[3x6]S)(O)2	S(C[6a]C[6a]2)(NC[3x6]S)(O)2	N(C[3x6]C[6,6]3)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[3x6]S)(O)2	S(C[6a]C[6a]2)(NC[3x6]S)(O)2	116.0800	0.000	1	116.0800	0.000	1	116.0800	0.000	1	120.5249	3.327	28	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5]S)(O)2	S(C[6a]C[6a]2)(NC[5]S)(O)2	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5]S)(O)2	S(C[6a]C[6a]2)(NC[5]S)(O)2	122.5360	0.000	1	122.5360	0.000	1	122.5360	0.000	1	120.5249	3.327	28	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]C[6]F)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	N(C[6]C[6,6a]C[6]F)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	119.0780	0.000	1	119.0780	0.000	1	119.9143	1.541	4	120.5249	3.327	28	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	121.7600	0.000	1	121.7600	0.000	1	119.9143	1.541	4	120.5249	3.327	28	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:S-4:S-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	N(C[6]C[6]2H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	119.4095	0.081	2	119.4095	0.007	2	119.9143	1.541	4	120.5249	3.327	28	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:S-4:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CCCH)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CCCH)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	118.2165	0.898	4	118.2165	0.806	4	119.9632	3.534	11	120.5249	3.327	28	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:S-4:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CCHH)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CCHH)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	121.4436	1.160	5	121.4436	1.345	5	119.9632	3.534	11	120.5249	3.327	28	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:S-4:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CC[6]HH)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CC[6]HH)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	118.2890	0.000	1	118.2890	0.000	1	119.9632	3.534	11	120.5249	3.327	28	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:S-4:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CH3)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CH3)	S(C[6a]C[6a]2)(NCS)(O)2	S(C[6a]C[6a]2)(NCS)(O)2	121.2220	0.000	1	121.2220	0.000	1	119.9632	3.534	11	120.5249	3.327	28	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:4:	3:4:1:1:	3:4:1:1:	C[3x6]-4:S-4:S-4:	N-3:C-4:O-1:O-1:	N-3:C-4:O-1:O-1:	N(C[3x6]C[6,6]3)(SCOO)2	S(NC[3x6]S)(CH3)(O)2	S(NC[3x6]S)(CH3)(O)2	N(C[3x6]C[6,6]3)(SCOO)2	S(NC[3x6]S)(CH3)(O)2	S(NC[3x6]S)(CH3)(O)2	114.6780	0.000	1	114.6780	0.000	1	114.6780	0.000	1	114.6780	0.000	1	121.1855	7.889	42	121.1855	7.889	42
956	952	952	0:SP3_SP3_SP3	N	S	S	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:S-4:S-4:	C-4:N-3:O-1:O-1:	C-4:N-3:O-1:O-1:	N(CC[6a]HH)(SCOO)2	S(CH3)(NCS)(O)2	S(CH3)(NCS)(O)2	N(CC[6a]HH)(SCOO)2	S(CH3)(NCS)(O)2	S(CH3)(NCS)(O)2	120.4690	0.000	1	120.4690	0.000	1	120.4690	0.000	1	120.4690	0.000	1	121.1855	7.889	42	121.1855	7.889	42
956	952	956	0:SP2_SP2_SP3	N	S	N	4:3:1:	3:3:1:1:	3:3:1:	S-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C-3:N-3:H-1:	N(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(CC[6a]O)(NHS)(H)	N(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(CC[6a]O)(NHS)(H)	116.8060	0.000	1	116.8060	0.000	1	116.8060	0.000	1	116.2185	0.690	2	116.5353	0.646	3	116.5353	0.646	3
956	952	956	0:SP2_SP2_SP3	N	S	N	4:3:1:	3:3:1:1:	3:3:1:	S-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:H-1:	N(SC[6a]OO)(NC[6a]H)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(C[6a]C[6a]2)(NHS)(H)	N(SC[6a]OO)(NC[6a]H)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(C[6a]C[6a]2)(NHS)(H)	115.6310	0.000	1	115.6310	0.000	1	115.6310	0.000	1	116.2185	0.690	2	116.5353	0.646	3	116.5353	0.646	3
956	952	956	0:SP2_SP2_SP3	N	S	N	4:3:3:	4:3:1:1:	3:3:1:	S-4:C-3:N-3:	C-4:N-3:O-1:O-1:	C-3:N-3:H-1:	N(SCOO)(COO)(NCH)	S(CH3)(NCN)(O)2	N(COO)(NCS)(H)	N(SCOO)(COO)(NCH)	S(CH3)(NCN)(O)2	N(COO)(NCS)(H)	117.1690	0.000	1	117.1690	0.000	1	117.1690	0.000	1	117.1690	0.000	1	116.5353	0.646	3	116.5353	0.646	3
956	952	956	0:SP2_SP3_SP3	N	S	N	3:4:3:	3:3:1:1:	3:1:1:	C[5]-3:S-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N-3:H-1:H-1:	N(C[5]C[5]2)(SC[6a]OO)(NHH)	S(C[6a]C[6a]2)(NC[5]N)(O)2	N(NC[5]S)(H)2	N(C[5]C[5]2)(SC[6a]OO)(NHH)	S(C[6a]C[6a]2)(NC[5]N)(O)2	N(NC[5]S)(H)2	116.5700	0.000	1	116.5700	0.000	1	116.5700	0.000	1	116.5700	0.000	1	119.1953	5.174	3	119.1953	5.174	3
956	952	956	0:SP2_SP3_SP3	N	S	N	4:3:3:	3:3:1:1:	3:1:1:	S-4:C-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N-3:H-1:H-1:	N(SC[6a]OO)(CCO)(NHH)	S(C[6a]C[6a]2)(NCN)(O)2	N(NCS)(H)2	N(SC[6a]OO)(CCO)(NHH)	S(C[6a]C[6a]2)(NCN)(O)2	N(NCS)(H)2	120.5080	0.092	2	120.5080	0.008	2	120.5080	0.008	2	120.5080	0.008	2	119.1953	5.174	3	119.1953	5.174	3
956	952	956	0:SP3_SP2_SP3	N	S	N	4:3:1:	3:3:1:1:	3:3:1:	S-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C-3:N-3:H-1:	N(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(CC[5]C)(NHS)(H)	N(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(CC[5]C)(NHS)(H)	115.0430	1.341	2	115.0430	1.797	2	114.3527	1.032	6	114.3348	1.840	11	114.3626	1.787	13	114.3626	1.787	13
956	952	956	0:SP3_SP2_SP3	N	S	N	4:3:1:	3:3:1:1:	3:3:1:	S-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C-3:N-3:H-1:	N(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(CC[5a]O)(NHS)(H)	N(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(CC[5a]O)(NHS)(H)	115.0240	0.000	1	115.0240	0.000	1	114.3527	1.032	6	114.3348	1.840	11	114.3626	1.787	13	114.3626	1.787	13
956	952	956	0:SP3_SP2_SP3	N	S	N	4:3:1:	3:3:1:1:	3:3:1:	S-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C-3:N-3:H-1:	N(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(CC[6]C)(NHS)(H)	N(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(CC[6]C)(NHS)(H)	113.5410	0.000	1	113.5410	0.000	1	114.3527	1.032	6	114.3348	1.840	11	114.3626	1.787	13	114.3626	1.787	13
956	952	956	0:SP3_SP2_SP3	N	S	N	4:3:1:	3:3:1:1:	3:3:1:	S-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C-3:N-3:H-1:	N(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(CC[6a]O)(NHS)(H)	N(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(CC[6a]O)(NHS)(H)	113.2180	0.000	1	113.2180	0.000	1	114.3527	1.032	6	114.3348	1.840	11	114.3626	1.787	13	114.3626	1.787	13
956	952	956	0:SP3_SP2_SP3	N	S	N	4:3:1:	3:3:1:1:	3:3:1:	S-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C-3:N-3:H-1:	N(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(CPdN)(NHS)(H)	N(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(CPdN)(NHS)(H)	114.2470	0.000	1	114.2470	0.000	1	114.3527	1.032	6	114.3348	1.840	11	114.3626	1.787	13	114.3626	1.787	13
956	952	956	0:SP3_SP2_SP3	N	S	N	4:3:1:	3:3:1:1:	3:3:1:	S-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[5]-3:N-3:H-1:	N(SC[6a]OO)(NC[5]H)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(C[5]N[5]S[5])(NHS)(H)	N(SC[6a]OO)(NC[5]H)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(C[5]N[5]S[5])(NHS)(H)	114.0250	0.000	1	114.0250	0.000	1	114.0250	0.000	1	114.3348	1.840	11	114.3626	1.787	13	114.3626	1.787	13
956	952	956	0:SP3_SP2_SP3	N	S	N	4:3:1:	3:3:1:1:	3:3:1:	S-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[5a]-3:N-3:H-1:	N(SC[6a]OO)(NC[5a]H)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(C[5a]C[5a]N[5a])(NHS)(H)	N(SC[6a]OO)(NC[5a]H)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(C[5a]C[5a]N[5a])(NHS)(H)	112.8255	1.757	2	112.8255	3.088	2	114.3855	4.379	4	114.3348	1.840	11	114.3626	1.787	13	114.3626	1.787	13
956	952	956	0:SP3_SP2_SP3	N	S	N	4:3:1:	3:3:1:1:	3:3:1:	S-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	C[5a]-3:N-3:H-1:	N(SC[6a]OO)(NC[5a]H)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(C[5a]N[5a]S[5a])(NHS)(H)	N(SC[6a]OO)(NC[5a]H)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(C[5a]N[5a]S[5a])(NHS)(H)	115.9455	0.562	2	115.9455	0.316	2	114.3855	4.379	4	114.3348	1.840	11	114.3626	1.787	13	114.3626	1.787	13
956	952	956	0:SP3_SP2_SP3	N	S	N	4:3:4:	3:3:1:1:	3:4:3:	S-4:N-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C-4:N-3:	N(SC[6a]OO)(NC[6a]C)(CHHN)	S(C[6a]C[6a]2)(NCN)(O)2	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	N(SC[6a]OO)(NC[6a]C)(CHHN)	S(C[6a]C[6a]2)(NCN)(O)2	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	113.2950	0.000	1	113.2950	0.000	1	113.2950	0.000	1	113.2950	0.000	1	114.3626	1.787	13	114.3626	1.787	13
956	952	956	0:SP3_SP2_SP3	N	S	N	4:4:3:	3:3:1:1:	3:3:1:	S-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	C-3:N-3:H-1:	N(SC[6a]OO)(CH3)(NCH)	S(C[6a]C[6a]2)(NCN)(O)2	N(CC[6a]O)(NCS)(H)	N(SC[6a]OO)(CH3)(NCH)	S(C[6a]C[6a]2)(NCN)(O)2	N(CC[6a]O)(NCS)(H)	115.7360	0.000	1	115.7360	0.000	1	115.7360	0.000	1	115.7360	0.000	1	114.3626	1.787	13	114.3626	1.787	13
956	952	956	0:SP3_SP3_SP3	N	S	N	4:3:1:	3:3:1:1:	3:1:1:	S-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N-3:H-1:H-1:	N(SC[6a]OO)(NHH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(NHS)(H)2	N(SC[6a]OO)(NHH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(NHS)(H)2	111.9120	0.000	1	111.9120	0.000	1	111.9120	0.000	1	111.9120	0.000	1	113.2496	2.029	5	113.2496	2.029	5
956	952	956	0:SP3_SP3_SP3	N	S	N	4:3:1:	3:3:1:1:	4:3:1:	S-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	S-4:N-3:H-1:	N(SC[6a]OO)(NHS)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(SC[6a]OO)(NHS)(H)	N(SC[6a]OO)(NHS)(H)	S(C[6a]C[6a]2)(NHN)(O)2	N(SC[6a]OO)(NHS)(H)	113.5480	1.141	2	113.5480	1.302	2	113.5480	1.302	2	113.5480	1.302	2	113.2496	2.029	5	113.2496	2.029	5
956	952	956	0:SP3_SP3_SP3	N	S	N	4:3:4:	3:3:1:1:	3:4:3:	S-4:N-3:C-4:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C-4:N-3:	N(SC[6a]OO)(NC[6a]C)(CHHN)	S(C[6a]C[6a]2)(NCN)(O)2	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	N(SC[6a]OO)(NC[6a]C)(CHHN)	S(C[6a]C[6a]2)(NCN)(O)2	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	113.6200	2.138	2	113.6200	4.572	2	113.6200	4.572	2	113.6200	4.572	2	113.2496	2.029	5	113.2496	2.029	5
956	952	983	0:SP2_SP1_SP3	N	S	C	3:4:2:	3:3:1:1:	3:2:	C[6a]-3:S-4:C-2:	C[6a]-3:N-3:O-1:O-1:	N-3:C-2:	N(C[6a]C[6a]2)(SC[6a]OO)(CC)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C(NC[6a]S)(CC)	N(C[6a]C[6a]2)(SC[6a]OO)(CC)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	C(NC[6a]S)(CC)	117.2530	0.000	1	117.2530	0.000	1	117.2530	0.000	1	117.2530	0.000	1	118.0648	0.343	6	118.0648	0.343	6
956	952	983	0:SP2_SP1_SP3	N	S	C	4:3:2:	3:3:1:1:	3:3:	S-4:C-3:C-2:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:N-3:	N(SC[6a]OO)(CN[5]C)(CC[6a])	S(C[6a]C[6a]2)(NCC)(O)2	C(C[6a]C[6a]2)(NCS)	N(SC[6a]OO)(CN[5]C)(CC[6a])	S(C[6a]C[6a]2)(NCC)(O)2	C(C[6a]C[6a]2)(NCS)	117.8460	0.000	1	117.8460	0.000	1	117.8460	0.000	1	117.8460	0.000	1	118.0648	0.343	6	118.0648	0.343	6
956	952	983	0:SP2_SP1_SP3	N	S	C	4:4:2:	3:3:1:1:	2:3:	S-4:S-4:C-2:	C[6a]-3:N-3:O-1:O-1:	C-2:N-3:	N(SC[6a]OO)2(CC)	S(C[6a]C[6a]2)(NCS)(O)2	C(CC[6a])(NSS)	N(SC[6a]OO)2(CC)	S(C[6a]C[6a]2)(NCS)(O)2	C(CC[6a])(NSS)	118.3225	0.497	4	118.3225	0.247	4	118.3225	0.247	4	118.3225	0.247	4	118.0648	0.343	6	118.0648	0.343	6
956	952	983	0:SP3_SP1_SP3	N	S	C	4:2:1:	3:4:3:2:	3:1:	S-4:C-2:H-1:	C[6a]-3:C-4:N-3:O-2:	N-3:N-1:	N(SC[6a]CO)(CN)(H)	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	C(NHS)(N)	N(SC[6a]CO)(CN)(H)	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	C(NHS)(N)	117.0810	0.000	2	117.0810	0.000	2	117.0810	0.000	2	117.0810	0.000	2	116.9052	0.654	4	116.9052	0.654	4
956	952	983	0:SP3_SP1_SP3	N	S	C	4:4:2:	3:3:1:1:	3:2:	C-4:S-4:C-2:	C[6a]-3:N-3:O-1:O-1:	N-3:C-2:	N(CC[6a]HH)(SC[6a]OO)(CC)	S(C[6a]C[6a]2)(NCC)(O)2	C(NCS)(CC)	N(CC[6a]HH)(SC[6a]OO)(CC)	S(C[6a]C[6a]2)(NCC)(O)2	C(NCS)(CC)	116.7295	1.356	2	116.7295	1.837	2	116.7295	1.837	2	116.7295	1.837	2	116.9052	0.654	4	116.9052	0.654	4
956	952	984	0:SP3_SP-NON_SP3	N	S	Ga	4:4:4:	3:3:1:1:	4:3:3:3:	S-4:C-4:Ga-4:	C[6a]-3:N-3:O-1:O-1:	N-4:N-3:N-3:N-3:	N(SC[6a]OO)(CCHH)(GaN3)	S(C[6a]C[6a]2)(NGaC)(O)2	Ga(NH3)(NCS)3	N(SC[6a]OO)(CCHH)(GaN3)	S(C[6a]C[6a]2)(NGaC)(O)2	Ga(NH3)(NCS)3	121.0680	0.021	2	121.0680	0.000	2	121.0680	0.000	2	121.0680	0.000	2	121.0680	0.000	2	121.0680	0.000	2
956	952	992	0:SP2_SP3_SP3	N	S	P	4:4:1:	3:3:1:1:	3:4:3:1:	P-4:S-4:H-1:	C[6a]-3:N-3:O-1:O-1:	C[6a]-3:C-4:N-3:O-1:	N(PC[6a]CO)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NHP)(O)2	P(C[6a]C[6a]2)(CC3)(NHS)(O)	N(PC[6a]CO)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NHP)(O)2	P(C[6a]C[6a]2)(CC3)(NHS)(O)	132.4420	0.000	1	132.4420	0.000	1	132.4420	0.000	1	132.4420	0.000	1	128.7405	27.402	2	128.7405	27.402	2
956	952	992	0:SP2_SP3_SP3	N	S	P	4:4:1:	4:3:1:1:	3:3:3:1:	P-4:S-4:H-1:	C-4:N-3:O-1:O-1:	N-3:N-3:N-3:O-1:	N(PNNO)(SCOO)(H)	S(CH3)(NHP)(O)2	P(NCC)2(NHS)(O)	N(PNNO)(SCOO)(H)	S(CH3)(NHP)(O)2	P(NCC)2(NHS)(O)	125.0390	0.000	1	125.0390	0.000	1	125.0390	0.000	1	125.0390	0.000	1	128.7405	27.402	2	128.7405	27.402	2
956	955	955	0:SP3_SP3_SP3	N	P[5]	P[5]	4:4:4:	2:2:3:1:	2:2:3:1:	P[5]-4:P[5]-4:C-4:	S[5]-2:S[5]-2:N-3:S-1:	S[5]-2:S[5]-2:N-3:S-1:	N(P[5]S[5]2S)2(CCHH)	P[5](S[5]C[5])2(NP[5]C)(S)	P[5](S[5]C[5])2(NP[5]C)(S)	N(P[5]S[5]2S)2(CCHH)	P[5](S[5]C[5])2(NP[5]C)(S){4|H<1>}	P[5](S[5]C[5])2(NP[5]C)(S){4|H<1>}	118.1110	0.000	1	118.1110	0.000	1	118.1110	0.000	1	118.1110	0.000	1	118.1110	0.000	1	118.1110	0.000	1
956	956	992	0:SP2_SP2_SP3	N	N	P	3:4:3:	3:3:1:	3:2:2:1:	C[6a]-3:P-4:N-3:	N-3:C-3:H-1:	N-3:O-2:O-2:O-1:	N(C[6a]C[6a]2)(PO3)(NCH)	N(NC[6a]P)(COO)(H)	P(NC[6a]N)(OC)2(O)	N(C[6a]C[6a]2)(PO3)(NCH)	N(NC[6a]P)(COO)(H)	P(NC[6a]N)(OC)2(O)	117.9990	0.000	1	117.9990	0.000	1	117.9990	0.000	1	117.9990	0.000	1	117.7147	8.453	4	117.7147	8.453	4
956	956	992	0:SP2_SP2_SP3	N	N	P	4:3:1:	3:3:1:	3:3:3:1:	P-4:N-3:H-1:	C-3:N-3:H-1:	C[6a]-3:N-3:N-3:O-1:	N(PC[6a]NO)(NCH)(H)	N(COO)(NHP)(H)	P(C[6a]C[6a]2)(NHN)2(O)	N(PC[6a]NO)(NCH)(H)	N(COO)(NHP)(H)	P(C[6a]C[6a]2)(NHN)2(O)	121.6990	0.000	1	121.6990	0.000	1	121.6990	0.000	1	121.6990	0.000	1	117.7147	8.453	4	117.7147	8.453	4
956	956	992	0:SP2_SP2_SP3	N	N	P	4:4:3:	4:4:3:	3:4:3:4:	P-4:Si-4:N-3:	Si-4:Si-4:N-3:	C[6a]-3:Ga-4:N-3:C-4:	N(PC[6a]GaC)(SiC3)(NSi2)	N(SiC3)2(NSiP)	P(C[6a]C[6a]2)(GaCl3)(NSiN)(CH3)	N(PC[6a]GaC)(SiC3)(NSi2)	N(SiC3)2(NSiP)	P(C[6a]C[6a]2)(GaCl3)(NSiN)(CH3)	115.1970	0.000	1	115.1970	0.000	1	115.5805	0.294	2	115.5805	0.294	2	117.7147	8.453	4	117.7147	8.453	4
956	956	992	0:SP2_SP2_SP3	N	N	P	4:4:3:	4:4:3:	3:4:3:4:	P-4:Si-4:N-3:	Si-4:Si-4:N-3:	C[6a]-3:Ga-4:N-3:C-4:	N(PC[6a]GaC)(SiC3)(NSi2)	N(SiClCC)(SiC3)(NSiP)	P(C[6a]C[6a]2)(GaCl3)(NSiN)(CH3)	N(PC[6a]GaC)(SiC3)(NSi2)	N(SiClCC)(SiC3)(NSiP)	P(C[6a]C[6a]2)(GaCl3)(NSiN)(CH3)	115.9640	0.000	1	115.9640	0.000	1	115.5805	0.294	2	115.5805	0.294	2	117.7147	8.453	4	117.7147	8.453	4
956	956	992	0:SP2_SP3_SP3	N	N	P	4:3:1:	3:3:1:	2:3:3:1:	P-4:N-3:H-1:	C-3:N-3:H-1:	O-2:N-3:N-3:O-1:	N(PNOO)(NCH)(H)	N(COO)(NHP)(H)	P(OC[6a])(NHN)2(O)	N(PNOO)(NCH)(H)	N(COO)(NHP)(H)	P(OC[6a])(NHN)2(O)	120.1760	0.000	1	120.1760	0.000	1	120.1760	0.000	1	120.1760	0.000	1	119.9110	0.140	2	119.9110	0.140	2
956	956	992	0:SP2_SP3_SP3	N	N	P	4:4:3:	3:1:1:	3:3:3:1:	P-4:C-4:N-3:	N-3:H-1:H-1:	N-3:N-3:N-3:O-1:	N(PNNO)(CH3)(NHH)	N(NCP)(H)2	P(NCN)3(O)	N(PNNO)(CH3)(NHH)	N(NCP)(H)2	P(NCN)3(O)	119.6460	0.000	1	119.6460	0.000	1	119.6460	0.000	1	119.6460	0.000	1	119.9110	0.140	2	119.9110	0.140	2
956	956	992	0:SP3_SP2_SP3	N	N	P	4:3:1:	3:3:1:	2:2:3:1:	P-4:N-3:H-1:	C-3:N-3:H-1:	O-2:O-2:N-3:O-1:	N(PO3)(NCH)(H)	N(COO)(NHP)(H)	P(OC[6a])2(NHN)(O)	N(PO3)(NCH)(H)	N(COO)(NHP)(H)	P(OC[6a])2(NHN)(O)	118.6220	0.000	1	118.6220	0.000	1	118.6220	0.000	1	118.6220	0.000	1	117.0186	5.421	8	117.0186	5.421	8
956	956	992	0:SP3_SP2_SP3	N	N	P	4:3:1:	3:3:1:	2:3:3:1:	P-4:N-3:H-1:	C-3:N-3:H-1:	O-2:N-3:N-3:O-1:	N(PNOO)(NCH)(H)	N(COO)(NHP)(H)	P(OC[6a])(NHN)2(O)	N(PNOO)(NCH)(H)	N(COO)(NHP)(H)	P(OC[6a])(NHN)2(O)	114.1000	0.000	1	114.1000	0.000	1	114.1000	0.000	1	114.1000	0.000	1	117.0186	5.421	8	117.0186	5.421	8
956	956	992	0:SP3_SP2_SP3	N	N	P	4:3:1:	3:3:1:	3:2:2:1:	P-4:N-3:H-1:	C-3:N-3:H-1:	N-3:O-2:O-2:S-1:	N(POOS)(NCH)(H)	N(CCO)(NHP)(H)	P(NHN)(OC)2(S)	N(POOS)(NCH)(H)	N(CCO)(NHP)(H)	P(NHN)(OC)2(S)	118.6160	0.000	1	118.6160	0.000	1	118.6160	0.000	1	118.6160	0.000	1	117.0186	5.421	8	117.0186	5.421	8
956	956	992	0:SP3_SP2_SP3	N	N	P	4:3:1:	3:3:1:	3:3:3:1:	P-4:N-3:H-1:	C-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:O-1:	N(PC[6a]2O)(NCH)(H)	N(CC[5a]O)(NHP)(H)	P(C[6a]C[6a]2)2(NHN)(O)	N(PC[6a]2O)(NCH)(H)	N(CC[5a]O)(NHP)(H)	P(C[6a]C[6a]2)2(NHN)(O)	115.7180	0.000	1	115.7180	0.000	1	115.7180	0.000	1	116.5410	1.355	2	117.0186	5.421	8	117.0186	5.421	8
956	956	992	0:SP3_SP2_SP3	N	N	P	4:3:1:	3:3:1:	3:3:3:1:	P-4:N-3:H-1:	C-3:N-3:H-1:	C[6a]-3:N-3:N-3:O-1:	N(PC[6a]NO)(NCH)(H)	N(COO)(NHP)(H)	P(C[6a]C[6a]2)(NHN)2(O)	N(PC[6a]NO)(NCH)(H)	N(COO)(NHP)(H)	P(C[6a]C[6a]2)(NHN)2(O)	117.3640	0.000	1	117.3640	0.000	1	117.3640	0.000	1	116.5410	1.355	2	117.0186	5.421	8	117.0186	5.421	8
956	956	992	0:SP3_SP2_SP3	N	N	P	4:4:3:	3:3:1:	3:2:2:1:	P-4:C-4:N-3:	C-3:N-3:H-1:	N-3:O-2:O-2:S-1:	N(POOS)(CH3)(NCH)	N(CC[6]H)(NCP)(H)	P(NCN)(OC)2(S)	N(POOS)(CH3)(NCH)	N(CC[6]H)(NCP)(H)	P(NCN)(OC)2(S)	113.7320	0.000	1	113.7320	0.000	1	117.0590	22.138	2	117.0590	22.138	2	117.0186	5.421	8	117.0186	5.421	8
956	956	992	0:SP3_SP2_SP3	N	N	P	4:4:3:	3:3:1:	3:2:2:1:	P-4:C-4:N-3:	C-3:N-3:H-1:	N-3:O-2:O-2:S-1:	N(POOS)(CH3)(NCH)	N(CC[6a]O)(NCP)(H)	P(NCN)(OC)2(S)	N(POOS)(CH3)(NCH)	N(CC[6a]O)(NCP)(H)	P(NCN)(OC)2(S)	120.3860	0.000	1	120.3860	0.000	1	117.0590	22.138	2	117.0590	22.138	2	117.0186	5.421	8	117.0186	5.421	8
956	956	992	0:SP3_SP2_SP3	N	N	P	4:4:3:	4:4:3:	4:3:4:1:	P-4:Si-4:N-3:	Si-4:Si-4:N-3:	Ga-4:N-3:C-4:Cl-1:	N(PClGaC)(SiC3)(NSi2)	N(SiC3)2(NSiP)	P(GaCl3)(NSiN)(CH3)(Cl)	N(PClGaC)(SiC3)(NSi2)	N(SiC3)2(NSiP)	P(GaCl3)(NSiN)(CH3)(Cl)	117.6110	0.000	1	117.6110	0.000	1	117.6110	0.000	1	117.6110	0.000	1	117.0186	5.421	8	117.0186	5.421	8
956	956	992	0:SP3_SP3_SP3	N	N	P	3:4:1:	3:3:1:	3:2:2:1:	N-3:P-4:H-1:	C[6a]-3:N-3:H-1:	N-3:O-2:O-2:O-1:	N(NC[6a]H)(PO3)(H)	N(C[6a]C[6a]2)(NHP)(H)	P(NHN)(OC)2(O)	N(NC[6a]H)(PO3)(H)	N(C[6a]C[6a]2)(NHP)(H)	P(NHN)(OC)2(O)	116.3610	0.187	2	116.3610	0.035	2	116.3610	0.035	2	116.3610	0.035	2	115.7743	10.077	12	115.7743	10.077	12
956	956	992	0:SP3_SP3_SP3	N	N	P	3:4:1:	3:3:3:	4:4:4:3:	N-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C-4:C-4:C-4:N-3:	N(NC[6a]2)(PC3)(H)	N(C[6a]C[6a]2)2(NHP)	P(CH3)3(NHN)	N(NC[6a]2)(PC3)(H)	N(C[6a]C[6a]2)2(NHP)	P(CH3)3(NHN)	115.6280	0.000	1	115.6280	0.000	1	115.6280	0.000	1	115.6280	0.000	1	115.7743	10.077	12	115.7743	10.077	12
956	956	992	0:SP3_SP3_SP3	N	N	P	4:3:1:	3:3:1:	3:3:3:1:	P-4:N-3:H-1:	P-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:O-1:	N(PC[6a]2O)(NHP)(H)	N(PC[6a]2)(NHP)(H)	P(C[6a]C[6a]2)2(NHN)(O)	N(PC[6a]2O)(NHP)(H)	N(PC[6a]2)(NHP)(H)	P(C[6a]C[6a]2)2(NHN)(O)	112.7520	0.000	1	112.7520	0.000	1	112.7520	0.000	1	112.7520	0.000	1	115.7743	10.077	12	115.7743	10.077	12
956	956	992	0:SP3_SP3_SP3	N	N	P	4:4:3:	3:1:1:	3:3:3:1:	P-4:C-4:N-3:	N-3:H-1:H-1:	N-3:N-3:N-3:O-1:	N(PNNO)(CH3)(NHH)	N(NCP)(H)2	P(NCN)3(O)	N(PNNO)(CH3)(NHH)	N(NCP)(H)2	P(NCN)3(O)	116.5705	5.133	2	116.5705	26.347	2	116.5705	26.347	2	114.7653	12.490	6	115.7743	10.077	12	115.7743	10.077	12
956	956	992	0:SP3_SP3_SP3	N	N	P	4:4:3:	3:1:1:	3:3:3:1:	P-4:C-4:N-3:	N-3:H-1:H-1:	N-3:N-3:N-3:S-1:	N(PNNS)(CH3)(NHH)	N(NCP)(H)2	P(NCN)3(S)	N(PNNS)(CH3)(NHH)	N(NCP)(H)2	P(NCN)3(S)	113.2090	0.011	2	113.2090	0.000	2	113.2090	0.000	2	114.7653	12.490	6	115.7743	10.077	12	115.7743	10.077	12
956	956	992	0:SP3_SP3_SP3	N	N	P	4:4:3:	3:1:1:	3:3:3:1:	P-4:P-4:N-3:	N-3:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:O-1:	N(PC[6a]2O)2(NHH)	N(NPP)(H)2	P(C[6a]C[6a]2)2(NNP)(O)	N(PC[6a]2O)2(NHH)	N(NPP)(H)2	P(C[6a]C[6a]2)2(NNP)(O)	114.5165	4.962	2	114.5165	24.619	2	114.5165	24.619	2	114.7653	12.490	6	115.7743	10.077	12	115.7743	10.077	12
956	956	992	0:SP3_SP3_SP3	N	N	P	4:4:3:	4:4:3:	4:4:4:3:	P-4:C-4:N-3:	P-4:C-4:N-3:	B-4:C-4:C-4:N-3:	N(PBCC)(CH3)(NCP)	N(PBCC)(CH3)(NCP)	P(BH3)(CC3)(CH3)(NCN)	N(PBCC)(CH3)(NCP)	N(PBCC)(CH3)(NCP)	P(BH3)(CC3)(CH3)(NCN)	119.7990	0.103	2	119.7990	0.011	2	119.7990	0.011	2	119.7990	0.011	2	115.7743	10.077	12	115.7743	10.077	12
956	983	983	0:SP2_SP1_SP1	N	C	C	3:2:2:	3:3:	3:3:	C[6a]-3:C-2:C-2:	N-3:S-3:	N-3:S-3:	N(C[6a]C[6a]2)(CS)2	C(NC[6a]C)(SFe2)	C(NC[6a]C)(SFe2)	N(C[6a]C[6a]2)(CS)2	C(NC[6a]C)(SFe2)	C(NC[6a]C)(SFe2)	113.3370	0.000	1	113.3370	0.000	1	113.3370	0.000	1	113.3370	0.000	1	113.3370	0.000	1	113.3370	0.000	1
956	983	983	0:SP3_SP1_SP1	N	C	C	2:2:2:	3:2:	3:2:	C-2:C-2:C-2:	N-3:C-2:	N-3:C-2:	N(CC)3	C(NCC)(CN)	C(NCC)(CN)	N(CC)3	C(NCC)(CN)	C(NCC)(CN)	110.5927	1.202	6	110.5927	1.445	6	110.5927	1.445	6	110.5927	1.445	6	112.4661	14.425	20	112.4661	14.425	20
956	983	983	0:SP3_SP1_SP1	N	C	C	2:2:2:	3:3:	3:2:	C-2:C-2:C-2:	S-3:N-3:	N-3:C-2:	N(CC)(CS)2	C(SFe2)(NCC)	C(NCC)(CN)	N(CC)(CS)2	C(SFe2)(NCC)	C(NCC)(CN)	113.9595	3.642	8	113.9595	13.268	8	113.9595	13.268	8	113.9595	13.268	8	112.4661	14.425	20	112.4661	14.425	20
956	983	983	0:SP3_SP1_SP1	N	C	C	2:2:2:	3:3:	3:3:	C-2:C-2:C-2:	S-3:N-3:	S-3:N-3:	N(CC)(CS)2	C(SFe2)(NCC)	C(SFe2)(NCC)	N(CC)(CS)2	C(SFe2)(NCC)	C(SFe2)(NCC)	114.2335	1.200	4	114.2335	1.440	4	114.2335	1.440	4	114.2335	1.440	4	112.4661	14.425	20	112.4661	14.425	20
956	983	983	0:SP3_SP1_SP1	N	C	C	3:2:2:	3:1:	3:1:	C[6]-3:C-2:C-2:	N-3:H-1:	N-3:H-1:	N(C[6]C[6]2)(CH)2	C(NC[6]C)(H)	C(NC[6]C)(H)	N(C[6]C[6]2)(CH)2	C(NC[6]C)(H)	C(NC[6]C)(H)	101.9440	0.000	1	101.9440	0.000	1	101.9440	0.000	1	101.9440	0.000	1	112.4661	14.425	20	112.4661	14.425	20
956	983	983	0:SP3_SP1_SP1	N	C	C	4:2:2:	3:1:	3:1:	P[6]-4:C-2:C-2:	N-3:H-1:	N-3:H-1:	N(P[6]N[6]2N)(CH)2	C(NP[6]C)(H)	C(NP[6]C)(H)	N(P[6]N[6]2N)(CH)2	C(NP[6]C)(H)	C(NP[6]C)(H)	115.2120	0.000	1	115.2120	0.000	1	115.2120	0.000	1	115.2120	0.000	1	112.4661	14.425	20	112.4661	14.425	20
956	984	984	0:SP2_SP-NON_SP-NON	N	Ga	Ga	4:4:2:	3:1:1:1:	3:1:1:1:	Ga-4:Ga-4:N-2:	N-3:Cl-1:Cl-1:Cl-1:	N-3:Cl-1:Cl-1:Cl-1:	N(GaCl3)2(NN)	Ga(NGaN)(Cl)3	Ga(NGaN)(Cl)3	N(GaCl3)2(NN)	Ga(NGaN)(Cl)3	Ga(NGaN)(Cl)3	125.2650	0.134	2	125.2650	0.018	2	125.2650	0.018	2	125.2650	0.018	2	125.2650	0.018	2	125.2650	0.018	2
956	992	992	0:SP2_SP3_SP3	N	P	P	3:4:4:	3:2:2:1:	3:2:2:1:	C[6a]-3:P-4:P-4:	N-3:O-2:O-2:S-1:	N-3:O-2:O-2:S-1:	N(C[6a]C[6a]2)(POOS)2	P(NC[6a]P)(OC)2(S)	P(NC[6a]P)(OC)2(S)	N(C[6a]C[6a]2)(POOS)2	P(NC[6a]P)(OC)2(S)	P(NC[6a]P)(OC)2(S)	127.6370	0.000	1	127.6370	0.000	1	127.6370	0.000	1	127.3200	0.201	2	127.6085	11.769	13	127.6085	11.769	13
956	992	992	0:SP2_SP3_SP3	N	P	P	3:4:4:	3:2:2:1:	3:2:2:1:	C[6a]-3:P-4:P-4:	N-3:O-2:O-2:Se-1:	N-3:O-2:O-2:Se-1:	N(C[6a]C[6a]2)(PSeOO)2	P(NC[6a]P)(OC)2(Se)	P(NC[6a]P)(OC)2(Se)	N(C[6a]C[6a]2)(PSeOO)2	P(NC[6a]P)(OC)2(Se)	P(NC[6a]P)(OC)2(Se)	127.0030	0.000	1	127.0030	0.000	1	127.0030	0.000	1	127.3200	0.201	2	127.6085	11.769	13	127.6085	11.769	13
956	992	992	0:SP2_SP3_SP3	N	P	P	3:4:4:	3:3:3:1:	3:3:3:1:	C[6a]-3:P-4:P-4:	C[6a]-3:C[6a]-3:N-3:S-1:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[6a]C[6a]2)(PC[6a]2S)2	P(C[6a]C[6a]2)2(NC[6a]P)(S)	P(C[6a]C[6a]2)2(NC[6a]P)(S)	N(C[6a]C[6a]2)(PC[6a]2S)2	P(C[6a]C[6a]2)2(NC[6a]P)(S)	P(C[6a]C[6a]2)2(NC[6a]P)(S)	127.1070	0.000	1	127.1070	0.000	1	127.1070	0.000	1	125.3547	1.709	4	127.6085	11.769	13	127.6085	11.769	13
956	992	992	0:SP2_SP3_SP3	N	P	P	3:4:4:	3:3:3:1:	3:3:3:1:	C[6a]-3:P-4:P-4:	C[6a]-3:C[6a]-3:N-3:Se-1:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(C[6a]C[6a]2)(PC[6a]2Se)2	P(C[6a]C[6a]2)2(NC[6a]P)(Se)	P(C[6a]C[6a]2)2(NC[6a]P)(Se)	N(C[6a]C[6a]2)(PC[6a]2Se)2	P(C[6a]C[6a]2)2(NC[6a]P)(Se)	P(C[6a]C[6a]2)2(NC[6a]P)(Se)	124.7700	0.000	1	124.7700	0.000	1	124.7700	0.000	1	125.3547	1.709	4	127.6085	11.769	13	127.6085	11.769	13
956	992	992	0:SP2_SP3_SP3	N	P	P	3:4:4:	3:3:3:1:	3:3:3:1:	C[6a]-3:P-4:P-4:	N-3:N-3:N-3:O-1:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)2	P(NC[6a]H)2(NC[6a]P)(O)	P(NC[6a]H)2(NC[6a]P)(O)	N(C[6a]C[6a]2)(PNNO)2	P(NC[6a]H)2(NC[6a]P)(O)	P(NC[6a]H)2(NC[6a]P)(O)	124.7710	1.017	2	124.7710	1.034	2	124.7710	1.034	2	125.3547	1.709	4	127.6085	11.769	13	127.6085	11.769	13
956	992	992	0:SP2_SP3_SP3	N	P	P	4:4:1:	3:3:2:3:	3:3:2:3:	P-4:P-4:H-1:	C[6a]-3:C[6a]-3:Se-2:N-3:	C[6a]-3:C[6a]-3:Se-2:N-3:	N(PC[6a]2Se)2(H)	P(C[6a]C[6a]2)2(SeAg)(NHP)	P(C[6a]C[6a]2)2(SeAg)(NHP)	N(PC[6a]2Se)2(H)	P(C[6a]C[6a]2)2(SeAg)(NHP)	P(C[6a]C[6a]2)2(SeAg)(NHP)	127.6207	0.266	3	127.6207	0.071	3	127.6207	0.071	3	127.6207	0.071	3	127.6085	11.769	13	127.6085	11.769	13
956	992	992	0:SP2_SP3_SP3	N	P	P	4:4:1:	3:3:3:1:	2:2:3:1:	P-4:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:S-1:	O-2:O-2:N-3:S-1:	N(PC[6a]2S)(POOS)(H)	P(C[6a]C[6a]2)2(NHP)(S)	P(OC[6a])2(NHP)(S)	N(PC[6a]2S)(POOS)(H)	P(C[6a]C[6a]2)2(NHP)(S)	P(OC[6a])2(NHP)(S)	130.1620	0.000	1	130.1620	0.000	1	130.1620	0.000	1	130.1620	0.000	1	127.6085	11.769	13	127.6085	11.769	13
956	992	992	0:SP2_SP3_SP3	N	P	P	4:4:1:	3:3:3:1:	3:3:3:1:	P-4:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:Se-1:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(PC[6a]2Se)2(H)	P(C[6a]C[6a]2)2(NHP)(Se)	P(C[6a]C[6a]2)2(NHP)(Se)	N(PC[6a]2Se)2(H)	P(C[6a]C[6a]2)2(NHP)(Se)	P(C[6a]C[6a]2)2(NHP)(Se)	132.6610	0.000	1	132.6610	0.000	1	132.6610	0.000	1	132.6610	0.000	1	127.6085	11.769	13	127.6085	11.769	13
956	992	992	0:SP2_SP3_SP3	N	P	P	4:4:1:	3:3:3:1:	4:4:3:1:	P-4:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:S-1:	C-4:C-4:N-3:S-1:	N(PC[6a]2S)(PCCS)(H)	P(C[6a]C[6a]2)2(NHP)(S)	P(CCCH)2(NHP)(S)	N(PC[6a]2S)(PCCS)(H)	P(C[6a]C[6a]2)2(NHP)(S)	P(CCCH)2(NHP)(S)	134.9600	0.000	1	134.9600	0.000	1	134.9600	0.000	1	134.9600	0.000	1	127.6085	11.769	13	127.6085	11.769	13
956	992	992	0:SP2_SP3_SP3	N	P	P	4:4:4:	3:3:3:1:	3:3:3:1:	P-4:P-4:C-4:	C[6a]-3:N-3:N-3:S-1:	C[6a]-3:C[6a]-3:N-3:S-1:	N(PC[6a]2S)(PC[6a]NS)(CCCH)	P(C[6a]C[6a]2)(NCH)(NCP)(S)	P(C[6a]C[6a]2)2(NCP)(S)	N(PC[6a]2S)(PC[6a]NS)(CCCH)	P(C[6a]C[6a]2)(NCH)(NCP)(S)	P(C[6a]C[6a]2)2(NCP)(S)	122.2070	0.000	1	122.2070	0.000	1	122.2070	0.000	1	122.2070	0.000	1	127.6085	11.769	13	127.6085	11.769	13
956	992	992	0:SP3_SP3_SP3	N	P	P	4:4:1:	2:2:3:1:	2:2:3:1:	P-4:P-4:H-1:	O-2:O-2:N-3:O-1:	O-2:O-2:N-3:S-1:	N(POOS)(PO3)(H)	P(OC[6a])2(NHP)(O)	P(OC[6a])2(NHP)(S)	N(POOS)(PO3)(H)	P(OC[6a])2(NHP)(O)	P(OC[6a])2(NHP)(S)	127.4050	0.000	1	127.4050	0.000	1	127.4050	0.000	1	127.4050	0.000	1	128.9673	11.336	15	128.9673	11.336	15
956	992	992	0:SP3_SP3_SP3	N	P	P	4:4:1:	2:2:3:1:	4:4:3:1:	P-4:P-4:H-1:	O-2:O-2:N-3:O-1:	C-4:C-4:N-3:Se-1:	N(PSeCC)(PO3)(H)	P(OC[6a])2(NHP)(O)	P(CCCH)2(NHP)(Se)	N(PSeCC)(PO3)(H)	P(OC[6a])2(NHP)(O)	P(CCCH)2(NHP)(Se)	130.8295	2.176	2	130.8295	4.734	2	130.8295	4.734	2	130.8295	4.734	2	128.9673	11.336	15	128.9673	11.336	15
956	992	992	0:SP3_SP3_SP3	N	P	P	4:4:1:	3:3:1:1:	3:3:1:1:	P-4:P-4:H-1:	N-3:N-3:O-1:O-1:	N-3:N-3:O-1:O-1:	N(PNOO)2(H)	P(NHP)2(O)2	P(NHP)2(O)2	N(PNOO)2(H)	P(NHP)2(O)2	P(NHP)2(O)2	129.3610	1.042	2	129.3610	1.086	2	129.3610	1.086	2	129.3610	1.086	2	128.9673	11.336	15	128.9673	11.336	15
956	992	992	0:SP3_SP3_SP3	N	P	P	4:4:1:	3:3:2:3:	3:3:2:3:	P-4:P-4:H-1:	C[6a]-3:C[6a]-3:Se-2:N-3:	C[6a]-3:C[6a]-3:Se-2:N-3:	N(PC[6a]2Se)2(H)	P(C[6a]C[6a]2)2(SeAg)(NHP)	P(C[6a]C[6a]2)2(SeAg)(NHP)	N(PC[6a]2Se)2(H)	P(C[6a]C[6a]2)2(SeAg)(NHP)	P(C[6a]C[6a]2)2(SeAg)(NHP)	125.2977	1.546	3	125.2977	2.389	3	125.2977	2.389	3	125.2977	2.389	3	128.9673	11.336	15	128.9673	11.336	15
956	992	992	0:SP3_SP3_SP3	N	P	P	4:4:1:	3:3:3:1:	2:2:3:1:	P-4:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:Se-1:	O-2:O-2:N-3:O-1:	N(PC[6a]2Se)(PO3)(H)	P(C[6a]C[6a]2)2(NHP)(Se)	P(OC[6a])2(NHP)(O)	N(PC[6a]2Se)(PO3)(H)	P(C[6a]C[6a]2)2(NHP)(Se)	P(OC[6a])2(NHP)(O)	131.8440	0.000	1	131.8440	0.000	1	131.8440	0.000	1	131.8440	0.000	1	128.9673	11.336	15	128.9673	11.336	15
956	992	992	0:SP3_SP3_SP3	N	P	P	4:4:1:	3:3:3:1:	3:3:3:1:	P-4:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:Se-1:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(PC[6a]2Se)2(H)	P(C[6a]C[6a]2)2(NHP)(Se)	P(C[6a]C[6a]2)2(NHP)(Se)	N(PC[6a]2Se)2(H)	P(C[6a]C[6a]2)2(NHP)(Se)	P(C[6a]C[6a]2)2(NHP)(Se)	125.1540	0.000	1	125.1540	0.000	1	125.1540	0.000	1	125.1540	0.000	1	128.9673	11.336	15	128.9673	11.336	15
956	992	992	0:SP3_SP3_SP3	N	P	P	4:4:1:	3:3:3:1:	4:4:3:1:	P-4:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:S-1:	C-4:C-4:N-3:S-1:	N(PC[6a]2S)(PCCS)(H)	P(C[6a]C[6a]2)2(NHP)(S)	P(CCCH)2(NHP)(S)	N(PC[6a]2S)(PCCS)(H)	P(C[6a]C[6a]2)2(NHP)(S)	P(CCCH)2(NHP)(S)	132.5780	0.000	1	132.5780	0.000	1	132.5780	0.000	1	134.0730	4.470	2	128.9673	11.336	15	128.9673	11.336	15
956	992	992	0:SP3_SP3_SP3	N	P	P	4:4:1:	3:3:3:1:	4:4:3:1:	P-4:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:Se-1:	C-4:C-4:N-3:S-1:	N(PC[6a]2Se)(PCCS)(H)	P(C[6a]C[6a]2)2(NHP)(Se)	P(CCCH)2(NHP)(S)	N(PC[6a]2Se)(PCCS)(H)	P(C[6a]C[6a]2)2(NHP)(Se)	P(CCCH)2(NHP)(S)	135.5680	0.000	1	135.5680	0.000	1	135.5680	0.000	1	134.0730	4.470	2	128.9673	11.336	15	128.9673	11.336	15
956	992	992	0:SP3_SP3_SP3	N	P	P	4:4:3:	3:3:3:1:	3:3:3:1:	P-4:P-4:N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:N-3:O-1:	N(PC[6a]2O)2(NHH)	P(C[6a]C[6a]2)2(NNP)(O)	P(C[6a]C[6a]2)2(NNP)(O)	N(PC[6a]2O)2(NHH)	P(C[6a]C[6a]2)2(NNP)(O)	P(C[6a]C[6a]2)2(NNP)(O)	129.6860	0.000	1	129.6860	0.000	1	129.6860	0.000	1	129.6860	0.000	1	128.9673	11.336	15	128.9673	11.336	15
956	992	992	0:SP3_SP3_SP3	N	P	P	4:4:4:	3:3:3:1:	3:3:3:1:	P-4:P-4:C-4:	C[6a]-3:C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:N-3:O-1:	N(PC[6a]2O)2(CCCH)	P(C[6a]C[6a]2)2(NCP)(O)	P(C[6a]C[6a]2)2(NCP)(O)	N(PC[6a]2O)2(CCCH)	P(C[6a]C[6a]2)2(NCP)(O)	P(C[6a]C[6a]2)2(NCP)(O)	125.1530	0.000	1	125.1530	0.000	1	125.1530	0.000	1	128.0000	16.211	2	128.9673	11.336	15	128.9673	11.336	15
956	992	992	0:SP3_SP3_SP3	N	P	P	4:4:4:	3:3:3:1:	3:3:3:1:	P-4:P-4:C-4:	N-3:N-3:N-3:Se-1:	N-3:N-3:N-3:Se-1:	N(PSeNN)2(CH3)	P(NCC)2(NCP)(Se)	P(NCC)2(NCP)(Se)	N(PSeNN)2(CH3)	P(NCC)2(NCP)(Se)	P(NCC)2(NCP)(Se)	130.8470	0.000	1	130.8470	0.000	1	130.8470	0.000	1	128.0000	16.211	2	128.9673	11.336	15	128.9673	11.336	15
957	3	956	0:SP1_SP2_SP2	Si	B[5a]	N	3:3:	3:3:2:	3:2:4:	B[5a]-3:N-3:	N[5a]-3:N[5a]-3:Si-2:	C[6a]-3:Si-2:Si-4:	Si(B[5a]N[5a]2)(NC[6a]Si)	B[5a](N[5a]C[5a]C[6a])2(SiN)	N(C[6a]C[6a]2)(SiB[5a])(SiC3)	Si(B[5a]N[5a]2)(NC[6a]Si)	B[5a](N[5a]C[5a]C[6a])2(SiN){2|H<1>,4|C<3>}	N(C[6a]C[6a]2)(SiB[5a])(SiC3)	109.6490	0.000	1	109.6490	0.000	1	109.6490	0.000	1	109.6490	0.000	1	109.6490	0.000	1	109.6490	0.000	1
957	643	957	0:SP1_SP1_SP2	Si	C[6a]	Si	3:2:	3:3:2:	3:2:	C[6a]-3:Si-2:	C[6a]-3:C[6a]-3:Si-2:	C[6a]-3:Si-2:	Si(C[6a]C[6a]2)(SiC[6a])	C[6a](C[6a]C[6a]C)2(SiSi)	Si(C[6a]C[6a]2)(SiC[6a])	Si(C[6a]C[6a]2)(SiC[6a])	C[6a](C[6a]C[6a]C)2(SiSi){1|C<3>,2|H<1>}	Si(C[6a]C[6a]2)(SiC[6a])	131.2840	0.000	1	131.2840	0.000	1	131.2840	0.000	1	131.2840	0.000	1	131.2840	0.000	1	131.2840	0.000	1
957	643	989	0:SP1_SP2_SP2	Si	C[6a]	Si[5]	3:3:	3:3:2:	4:4:2:	C[6a]-3:Si[5]-3:	C[6a]-3:C[6a]-3:Si-2:	C[5]-4:C[5]-4:Si-2:	Si(C[6a]C[6a]2)(Si[5]C[5]2)	C[6a](C[6a]C[6a]C)2(SiSi[5])	Si[5](C[5]C[5]Si2)2(SiC[6a])	Si(C[6a]C[6a]2)(Si[5]C[5]2)	C[6a](C[6a]C[6a]C)2(SiSi[5]){1|C<3>,2|H<1>}	Si[5](C[5]C[5]Si2)2(SiC[6a]){4|H<1>}	110.2480	0.000	1	110.2480	0.000	1	110.2480	0.000	1	110.2480	0.000	1	110.2480	0.000	1	110.2480	0.000	1
957	818	818	0:SP1_SP2_SP2	Si	C[5]	C[5]	3:3:	4:3:2:	4:3:2:	C[5]-3:C[5]-3:	C[5,6]-4:N[5]-3:Si-2:	C[5,6]-4:N[5]-3:Si-2:	Si(C[5]C[5,6]N[5])2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(SiC[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(SiC[5])	Si(C[5]C[5,6]N[5])2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(SiC[5]){2|C<3>,4|C<4>,6|H<1>}	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(SiC[5]){2|C<3>,4|C<4>,6|H<1>}	118.1620	0.000	1	118.1620	0.000	1	118.1620	0.000	1	118.1620	0.000	1	118.1620	0.000	1	118.1620	0.000	1
957	880	880	0:SP1_SP3_SP3	Si	Si	Si	4:4:	2:4:4:4:	2:4:4:4:	Si-4:Si-4:	Si-2:C-4:C-4:C-4:	Si-2:C-4:C-4:C-4:	Si(SiC3)2	Si(SiSi)(CC3)2(CH3)	Si(SiSi)(CC3)2(CH3)	Si(SiC3)2	Si(SiSi)(CC3)2(CH3)	Si(SiSi)(CC3)2(CH3)	104.6610	0.000	1	104.6610	0.000	1	117.4250	325.839	2	117.4250	325.839	2	117.4250	325.839	2	117.4250	325.839	2
957	880	880	0:SP1_SP3_SP3	Si	Si	Si	4:4:	2:4:4:4:	2:4:4:4:	Si-4:Si-4:	Si-2:C-4:C-4:C-4:	Si-2:C-4:C-4:C-4:	Si(SiC3)2	Si(SiSi)(CC3)3	Si(SiSi)(CC3)3	Si(SiC3)2	Si(SiSi)(CC3)3	Si(SiSi)(CC3)3	130.1890	0.000	1	130.1890	0.000	1	117.4250	325.839	2	117.4250	325.839	2	117.4250	325.839	2	117.4250	325.839	2
957	880	930	0:SP1_SP2_SP3	Si	Si	C	3:4:	4:4:4:2:	3:2:1:	C-3:Si-4:	Si-4:Si-4:Si-4:Si-2:	C[5]-3:Si-2:H-1:	Si(CC[5]H)(SiSi3)	Si(SiC3)3(SiC)	C(C[5]N[5]2)(SiSi)(H)	Si(CC[5]H)(SiSi3)	Si(SiC3)3(SiC)	C(C[5]N[5]2)(SiSi)(H)	101.5900	0.000	1	101.5900	0.000	1	101.5900	0.000	1	101.5900	0.000	1	99.2171	11.262	2	99.2171	11.262	2
957	880	930	0:SP1_SP2_SP3	Si	Si	C	4:3:	4:4:4:2:	3:2:1:	Si-4:C-3:	C-4:C-4:C-4:Si-2:	C-3:Si-2:H-1:	Si(SiC3)(CCH)	Si(CC3)2(CH3)(SiC)	C(CC[6a]Si[4])(SiSi)(H)	Si(SiC3)(CCH)	Si(CC3)2(CH3)(SiC)	C(CC[6a]Si[4])(SiSi)(H)	96.8441	0.000	1	96.8441	0.000	1	96.8441	0.000	1	96.8441	0.000	1	99.2171	11.262	2	99.2171	11.262	2
957	880	957	0:SP1_SP1_SP3	Si	Si	Si	4:2:	4:4:4:2:	4:2:	Si-4:Si-2:	C-4:C-4:C-4:Si-2:	Si-4:Si-2:	Si(SiC3)(SiSi)	Si(CSi2H)2(CCCH)(SiSi)	Si(SiC3)(SiSi)	Si(SiC3)(SiSi)	Si(CSi2H)2(CCCH)(SiSi)	Si(SiC3)(SiSi)	121.8630	14.663	3	121.8630	215.010	3	125.8715	207.613	4	125.8715	207.613	4	125.8715	207.613	4	125.8715	207.613	4
957	880	957	0:SP1_SP1_SP3	Si	Si	Si	4:2:	4:4:4:2:	4:2:	Si-4:Si-2:	C-4:C-4:C-4:Si-2:	Si-4:Si-2:	Si(SiC3)(SiSi)	Si(CSi2H)2(CCHH)(SiSi)	Si(SiC3)(SiSi)	Si(SiC3)(SiSi)	Si(CSi2H)2(CCHH)(SiSi)	Si(SiC3)(SiSi)	137.8970	0.000	1	137.8970	0.000	1	125.8715	207.613	4	125.8715	207.613	4	125.8715	207.613	4	125.8715	207.613	4
957	880	979	0:SP1_SP2_SP3	Si	Si	Si	3:4:	4:4:4:2:	3:4:2:	Si-3:Si-4:	C-4:C-4:C-4:Si-2:	N-3:Si-4:Si-2:	Si(SiSiN)(SiC3)	Si(CSi2H)2(CCCH)(SiSi)	Si(NC[6a]2)(SiC3)(SiSi)	Si(SiSiN)(SiC3)	Si(CSi2H)2(CCCH)(SiSi)	Si(NC[6a]2)(SiC3)(SiSi)	143.3590	0.000	1	143.3590	0.000	1	143.3590	0.000	1	143.3590	0.000	1	123.0260	826.862	2	123.0260	826.862	2
957	880	979	0:SP1_SP2_SP3	Si	Si	Si	3:4:	4:4:4:2:	4:2:1:	Si-3:Si-4:	C-4:C-4:C-4:Si-2:	Si-4:Si-2:H-1:	Si(SiSiH)(SiC3)	Si(CSi2H)2(CCCH)(SiSi)	Si(SiC3)(SiSi)(H)	Si(SiSiH)(SiC3)	Si(CSi2H)2(CCCH)(SiSi)	Si(SiC3)(SiSi)(H)	102.6930	0.000	1	102.6930	0.000	1	102.6930	0.000	1	102.6930	0.000	1	123.0260	826.862	2	123.0260	826.862	2
957	909	909	0:SP1_SP2_SP2	Si	S	S	2:2:	3:2:	3:2:	S-2:S-2:	C[6a]-3:Si-2:	C[6a]-3:Si-2:	Si(SC[6a])2	S(C[6a]C[6a]2)(SiS)	S(C[6a]C[6a]2)(SiS)	Si(SC[6a])2	S(C[6a]C[6a]2)(SiS)	S(C[6a]C[6a]2)(SiS)	90.5161	0.000	1	90.5161	0.000	1	90.5161	0.000	1	90.5161	0.000	1	90.5161	0.000	1	90.5161	0.000	1
957	939	939	0:SP1_SP2_SP2	Si	Ge[5]	Ge[5]	3:3:	4:4:2:	4:4:2:	Ge[5]-3:Ge[5]-3:	C[5]-4:C[5]-4:Si-2:	C[5]-4:C[5]-4:Si-2:	Si(Ge[5]C[5]2)2	Ge[5](C[5]C[5]Si2)2(SiGe[5])	Ge[5](C[5]C[5]Si2)2(SiGe[5])	Si(Ge[5]C[5]2)2	Ge[5](C[5]C[5]Si2)2(SiGe[5]){4|H<1>}	Ge[5](C[5]C[5]Si2)2(SiGe[5]){4|H<1>}	125.7160	0.000	1	125.7160	0.000	1	125.7160	0.000	1	125.7160	0.000	1	125.7160	0.000	1	125.7160	0.000	1
957	956	956	0:SP1_SP2_SP2	Si	N	N	3:3:	3:4:2:	3:4:2:	N-3:N-3:	B[5a]-3:Si-4:Si-2:	B[5a]-3:Si-4:Si-2:	Si(NB[5a]Si)2	N(B[5a]N[5a]2)(SiC3)(SiN)	N(B[5a]N[5a]2)(SiC3)(SiN)	Si(NB[5a]Si)2	N(B[5a]N[5a]2)(SiC3)(SiN)	N(B[5a]N[5a]2)(SiC3)(SiN)	110.9490	0.000	1	110.9490	0.000	1	110.9490	0.000	1	110.9490	0.000	1	110.9490	0.000	1	110.9490	0.000	1
958	863	863	0:SPD6_SP2_SP2	Cl[3,3]	O	O	6:2:2:1:1:1:	6:	6:	Cl[3,3]-6:O[3]-2:O[3]-2:O-1:O-1:O-1:	Cl[3,3]-6:	Cl[3,3]-6:	Cl[3,3](Cl[3,3]O[3]2O3)(O[3]Cl[3,3])2(O)3	O(Cl[3,3]Cl[3,3]O[3]2OO)	O(Cl[3,3]Cl[3,3]O[3]2OO)	Cl[3,3](Cl[3,3]O[3]2O3)(O[3]Cl[3,3])2(O)3	O(Cl[3,3]Cl[3,3]O[3]2OO)	O(Cl[3,3]Cl[3,3]O[3]2OO)	107.1873	0.846	3	107.1873	0.716	3	107.1873	0.716	3	107.1873	0.716	3	107.1873	0.716	3	98.3696	340.943	9
958	863	863	0:SPD6_SP2_SP2	Cl[3]	O	O	2:2:1:1:1:1:	6:	6:	O[3]-2:O[3]-2:O-1:O-1:O-1:O-1:	Cl[3]-6:	Cl[3]-6:	Cl[3](O[3]O[3])2(O)4	O(Cl[3]O[3]2O3)	O(Cl[3]O[3]2O3)	Cl[3](O[3]O[3])2(O)4	O(Cl[3]O[3]2O3)	O(Cl[3]O[3]2O3)	93.9607	21.800	6	93.9607	475.245	6	93.9607	475.245	6	93.9607	475.245	6	93.9607	475.245	6	98.3696	340.943	9
958	863	958	0:SPD6_SP2_SPD6	Cl[3,3]	O	Cl[3,3]	6:2:2:1:1:1:	6:	6:2:2:1:1:1:	Cl[3,3]-6:O[3]-2:O[3]-2:O-1:O-1:O-1:	Cl[3,3]-6:	Cl[3,3]-6:O[3]-2:O[3]-2:O-1:O-1:O-1:	Cl[3,3](Cl[3,3]O[3]2O3)(O[3]Cl[3,3])2(O)3	O(Cl[3,3]Cl[3,3]O[3]2OO)	Cl[3,3](Cl[3,3]O[3]2O3)(O[3]Cl[3,3])2(O)3	Cl[3,3](Cl[3,3]O[3]2O3)(O[3]Cl[3,3])2(O)3	O(Cl[3,3]Cl[3,3]O[3]2OO)	Cl[3,3](Cl[3,3]O[3]2O3)(O[3]Cl[3,3])2(O)3	107.3804	32.604	3	107.3804	1063.000	3	107.3804	1063.000	3	107.3804	1063.000	3	107.3804	1063.000	3	107.3804	1063.000	3
958	863	962	0:SPD6_SP2_SP3	Cl[3,3]	O	O[3]	6:2:2:1:1:1:	6:	6:6:	Cl[3,3]-6:O[3]-2:O[3]-2:O-1:O-1:O-1:	Cl[3,3]-6:	Cl[3,3]-6:Cl[3,3]-6:	Cl[3,3](Cl[3,3]O[3]2O3)(O[3]Cl[3,3])2(O)3	O(Cl[3,3]Cl[3,3]O[3]2OO)	O[3](Cl[3,3]Cl[3,3]O[3]O3)2	Cl[3,3](Cl[3,3]O[3]2O3)(O[3]Cl[3,3])2(O)3	O(Cl[3,3]Cl[3,3]O[3]2OO)	O[3](Cl[3,3]Cl[3,3]O[3]O3)2	100.7655	35.899	6	100.7655	1288.770	6	100.7655	1288.770	6	100.7655	1288.770	6	100.7655	1288.770	6	109.1917	1136.326	14
958	863	962	0:SPD6_SP2_SP3	Cl[3]	O	O[3]	2:2:1:1:1:1:	6:	6:2:	O[3]-2:O[3]-2:O-1:O-1:O-1:O-1:	Cl[3]-6:	Cl[3]-6:O[3]-2:	Cl[3](O[3]O[3])2(O)4	O(Cl[3]O[3]2O3)	O[3](Cl[3]O[3]O4)(O[3]Cl[3])	Cl[3](O[3]O[3])2(O)4	O(Cl[3]O[3]2O3)	O[3](Cl[3]O[3]O4)(O[3]Cl[3])	115.5113	32.913	8	115.5113	1083.270	8	115.5113	1083.270	8	115.5113	1083.270	8	115.5113	1083.270	8	109.1917	1136.326	14
958	958	962	3:SPD6_SP3_SPD6	Cl[3,3]	Cl[3,3]	O[3]	6:2:2:1:1:1:	6:2:2:1:1:1:	6:6:	Cl[3,3]-6:O[3]-2:O[3]-2:O-1:O-1:O-1:	Cl[3,3]-6:O[3]-2:O[3]-2:O-1:O-1:O-1:	Cl[3,3]-6:Cl[3,3]-6:	Cl[3,3](Cl[3,3]O[3]2O3)(O[3]Cl[3,3])2(O)3	Cl[3,3](Cl[3,3]O[3]2O3)(O[3]Cl[3,3])2(O)3	O[3](Cl[3,3]Cl[3,3]O[3]O3)2	Cl[3,3](Cl[3,3]O[3]2O3)(O[3]Cl[3,3])2(O)3	Cl[3,3](Cl[3,3]O[3]2O3)(O[3]Cl[3,3])2(O)3	O[3](Cl[3,3]Cl[3,3]O[3]O3)2	43.3503	2.445	2	43.3503	5.977	2	43.3503	5.977	2	43.3503	5.977	2	43.3503	5.977	2	43.3503	5.977	2
958	962	962	3:SPD6_SP3_SP3	Cl[3,3]	O[3]	O[3]	6:2:2:1:1:1:	6:6:	6:6:	Cl[3,3]-6:O[3]-2:O[3]-2:O-1:O-1:O-1:	Cl[3,3]-6:Cl[3,3]-6:	Cl[3,3]-6:Cl[3,3]-6:	Cl[3,3](Cl[3,3]O[3]2O3)(O[3]Cl[3,3])2(O)3	O[3](Cl[3,3]Cl[3,3]O[3]O3)2	O[3](Cl[3,3]Cl[3,3]O[3]O3)2	Cl[3,3](Cl[3,3]O[3]2O3)(O[3]Cl[3,3])2(O)3	O[3](Cl[3,3]Cl[3,3]O[3]O3)2	O[3](Cl[3,3]Cl[3,3]O[3]O3)2	86.7007	0.000	1	86.7007	0.000	1	86.7007	0.000	1	86.7007	0.000	1	86.7007	0.000	1	74.8892	279.023	2
958	962	962	3:SPD6_SP3_SP3	Cl[3]	O[3]	O[3]	2:2:1:1:1:1:	6:2:	6:2:	O[3]-2:O[3]-2:O-1:O-1:O-1:O-1:	Cl[3]-6:O[3]-2:	Cl[3]-6:O[3]-2:	Cl[3](O[3]O[3])2(O)4	O[3](Cl[3]O[3]O4)(O[3]Cl[3])	O[3](Cl[3]O[3]O4)(O[3]Cl[3])	Cl[3](O[3]O[3])2(O)4	O[3](Cl[3]O[3]O4)(O[3]Cl[3])	O[3](Cl[3]O[3]O4)(O[3]Cl[3])	63.0777	0.000	1	63.0777	0.000	1	63.0777	0.000	1	63.0777	0.000	1	63.0777	0.000	1	74.8892	279.023	2
959	74	727	5:SP3_SP2_SP2	S[5]	N[4,5]	C[5,6a]	3:3:1:1:	4:4:3:	3:4:3:	C[5,6a]-3:N[4,5]-3:O-1:O-1:	C[4,5]-4:S[5]-4:C[4]-3:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[4,5]C[4,5]C[4])(O)2	N[4,5](C[4,5]C[5,6a]C[6a]C[4])(S[5]C[5,6a]OO)(C[4]C[4]C)	C[5,6a](C[5,6a]C[4,5]C[6a])(S[5]N[4,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[4,5]C[4,5]C[4])(O)2{1|C<4>,1|H<1>,4|C<3>}	N[4,5](C[4,5]C[5,6a]C[6a]C[4])(S[5]C[5,6a]OO)(C[4]C[4]C){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[4,5]C[6a])(S[5]N[4,5]OO)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	94.0312	0.000	1	94.0312	0.000	1	94.0312	0.000	1	94.0312	0.000	1	94.0312	0.000	1	94.0312	0.000	1
959	74	727	5:SP3_SP2_SP3	S[5]	N[4,5]	C[5,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[5,6a]-3:N[4,5]-3:O-1:O-1:	C[4,5]-4:S[5]-4:C[4]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[4,5]C[4,5]C[4])(O)2	N[4,5](C[4,5]C[5,6a]C[4]C)(S[5]C[5,6a]OO)(C[4]C[4]HN)	C[5,6a](C[5,6a]C[4,5]C[6a])(S[5]N[4,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[4,5]C[4,5]C[4])(O)2{1|N<3>,2|H<1>,4|C<3>}	N[4,5](C[4,5]C[5,6a]C[4]C)(S[5]C[5,6a]OO)(C[4]C[4]HN){3|C<3>}	C[5,6a](C[5,6a]C[4,5]C[6a])(S[5]N[4,5]OO)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	95.5725	0.114	2	95.5725	0.013	2	95.5725	0.013	2	95.5725	0.013	2	95.5725	0.013	2	95.5725	0.013	2
959	74	863	0:SP3_SP2_SP2	S[5]	N[4,5]	O	3:3:1:1:	4:4:3:	4:	C[5,6a]-3:N[4,5]-3:O-1:O-1:	C[4,5]-4:S[5]-4:C[4]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[4,5]C[4,5]C[4])(O)2	N[4,5](C[4,5]C[5,6a]C[6a]C[4])(S[5]C[5,6a]OO)(C[4]C[4]C)	O(S[5]C[5,6a]N[4,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[4,5]C[4,5]C[4])(O)2{1|C<4>,1|H<1>,4|C<3>}	N[4,5](C[4,5]C[5,6a]C[6a]C[4])(S[5]C[5,6a]OO)(C[4]C[4]C){2|H<1>,4|C<3>}	O(S[5]C[5,6a]N[4,5]O)	109.3350	0.263	2	109.3350	0.069	2	109.3350	0.069	2	109.3350	0.069	2	109.3350	0.069	2	109.3350	0.069	2
959	74	863	0:SP3_SP2_SP3	S[5]	N[4,5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[4,5]-3:O-1:O-1:	C[4,5]-4:S[5]-4:C[4]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[4,5]C[4,5]C[4])(O)2	N[4,5](C[4,5]C[5,6a]C[4]C)(S[5]C[5,6a]OO)(C[4]C[4]HN)	O(S[5]C[5,6a]N[4,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[4,5]C[4,5]C[4])(O)2{1|N<3>,2|H<1>,4|C<3>}	N[4,5](C[4,5]C[5,6a]C[4]C)(S[5]C[5,6a]OO)(C[4]C[4]HN){3|C<3>}	O(S[5]C[5,6a]N[4,5]O)	109.1840	0.174	3	109.1840	0.030	3	109.1840	0.030	3	109.1840	0.030	3	109.1840	0.030	3	109.1840	0.030	3
959	138	474	5:SP3_SP3_SP3	S[5]	N[3,5]	C[5]	3:4:1:1:	4:4:4:	4:4:1:1:	N[3,5]-3:C[5]-4:O-1:O-1:	C[3,5]-4:C[3]-4:S[5]-4:	C[5]-4:S[5]-4:H-1:H-1:	S[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(O)2	N[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(S[5]C[5]OO)	C[5](C[5]C[3,5]HH)(S[5]N[3,5]OO)(H)2	S[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(O)2{2|C<3>,3|H<1>}	N[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(S[5]C[5]OO){2|C<3>,4|H<1>}	C[5](C[5]C[3,5]HH)(S[5]N[3,5]OO)(H)2{1|C<3>,1|C<4>}	98.6537	0.000	1	98.6537	0.000	1	98.6537	0.000	1	98.6537	0.000	1	98.6537	0.000	1	98.6537	0.000	1
959	138	727	5:SP3_SP2_SP3	S[5]	N[3,5]	C[5,6a]	3:3:1:1:	4:4:2:	3:4:3:	C[5,6a]-3:N[3,5]-3:O-1:O-1:	C[3,5]-4:S[5]-4:O[3]-2:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]O[3])(O)2	N[3,5](C[3,5]C[5,6a]C[6a]O[3])(S[5]C[5,6a]OO)(O[3]C[3,5])	C[5,6a](C[5,6a]C[3,5]C[6a])(S[5]N[3,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]O[3])(O)2{1|H<1>,3|C<3>}	N[3,5](C[3,5]C[5,6a]C[6a]O[3])(S[5]C[5,6a]OO)(O[3]C[3,5]){4|C<3>}	C[5,6a](C[5,6a]C[3,5]C[6a])(S[5]N[3,5]OO)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	96.4156	0.000	1	96.4156	0.000	1	96.4156	0.000	1	96.4156	0.000	1	96.7738	0.170	6	96.7738	0.170	6
959	138	727	5:SP3_SP2_SP3	S[5]	N[3,5]	C[5,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[5,6a]-3:N[3,5]-3:O-1:O-1:	C[3,5]-4:C[3]-4:S[5]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2	N[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]H)(S[5]C[5,6a]OO)	C[5,6a](C[5,6a]C[3,5]C[6a])(S[5]N[3,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2{3|C<3>,3|H<1>}	N[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]H)(S[5]C[5,6a]OO){4|C<3>}	C[5,6a](C[5,6a]C[3,5]C[6a])(S[5]N[3,5]OO)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	96.9085	0.000	1	96.9085	0.000	1	96.9085	0.000	1	96.8455	0.174	5	96.7738	0.170	6	96.7738	0.170	6
959	138	727	5:SP3_SP2_SP3	S[5]	N[3,5]	C[5,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[5,6a]-3:N[3,5]-3:O-1:O-1:	C[3,5]-4:S[5]-4:C[3]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CH)	C[5,6a](C[5,6a]C[3,5]C[6a])(S[5]N[3,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2{2|H<1>,4|C<3>}	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CH){2|C<3>}	C[5,6a](C[5,6a]C[3,5]C[6a])(S[5]N[3,5]OO)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	96.6471	0.029	2	96.6471	0.001	2	96.9449	0.266	3	96.8455	0.174	5	96.7738	0.170	6	96.7738	0.170	6
959	138	727	5:SP3_SP2_SP3	S[5]	N[3,5]	C[5,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[5,6a]-3:N[3,5]-3:O-1:O-1:	C[3,5]-4:S[5]-4:C[3]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CI)	C[5,6a](C[5,6a]C[3,5]C[6a])(S[5]N[3,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2{1|H<1>,1|I<1>,4|C<3>}	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CI){2|C<3>}	C[5,6a](C[5,6a]C[3,5]C[6a])(S[5]N[3,5]OO)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	97.5405	0.000	1	97.5405	0.000	1	96.9449	0.266	3	96.8455	0.174	5	96.7738	0.170	6	96.7738	0.170	6
959	138	727	5:SP3_SP2_SP3	S[5]	N[3,5]	C[5,6a]	3:3:1:1:	4:4:4:	3:4:3:	N[3,5]-3:C[5,6a]-3:O-1:O-1:	C[3,5,6]-4:C[3,6]-4:S[5]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](N[3,5]C[3,5,6]C[3,6])(C[5,6a]C[5,6a]C[6a])(O)2	N[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6]H)(S[5]C[5,6a]OO)	C[5,6a](C[5,6a]C[3,5,6]C[6a])(S[5]N[3,5]OO)(C[6a]C[6a]H)	S[5](N[3,5]C[3,5,6]C[3,6])(C[5,6a]C[5,6a]C[6a])(O)2{1|C<4>,2|H<1>,3|C<3>}	N[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6]H)(S[5]C[5,6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[3,5,6]C[6a])(S[5]N[3,5]OO)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	96.4843	0.000	1	96.4843	0.000	1	96.4843	0.000	1	96.8455	0.174	5	96.7738	0.170	6	96.7738	0.170	6
959	138	863	0:SP3_SP2_SP3	S[5]	N[3,5]	O	3:3:1:1:	4:4:2:	4:	C[5,6a]-3:N[3,5]-3:O-1:O-1:	C[3,5]-4:S[5]-4:O[3]-2:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]O[3])(O)2	N[3,5](C[3,5]C[5,6a]C[6a]O[3])(S[5]C[5,6a]OO)(O[3]C[3,5])	O(S[5]C[5,6a]N[3,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]O[3])(O)2{1|H<1>,3|C<3>}	N[3,5](C[3,5]C[5,6a]C[6a]O[3])(S[5]C[5,6a]OO)(O[3]C[3,5]){4|C<3>}	O(S[5]C[5,6a]N[3,5]O)	107.0300	3.466	2	107.0300	12.015	2	107.0300	12.015	2	107.0300	12.015	2	108.0216	4.164	14	108.0216	4.164	14
959	138	863	0:SP3_SP2_SP3	S[5]	N[3,5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[3,5]-3:O-1:O-1:	C[3,5]-4:C[3]-4:S[5]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2	N[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]H)(S[5]C[5,6a]OO)	O(S[5]C[5,6a]N[3,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2{3|C<3>,3|H<1>}	N[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]H)(S[5]C[5,6a]OO){4|C<3>}	O(S[5]C[5,6a]N[3,5]O)	108.4650	2.640	2	108.4650	6.971	2	108.4650	6.971	2	108.2078	3.761	10	108.0216	4.164	14	108.0216	4.164	14
959	138	863	0:SP3_SP2_SP3	S[5]	N[3,5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[3,5]-3:O-1:O-1:	C[3,5]-4:S[5]-4:C[3]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CH)	O(S[5]C[5,6a]N[3,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2{2|H<1>,4|C<3>}	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CH){2|C<3>}	O(S[5]C[5,6a]N[3,5]O)	107.9667	2.076	4	107.9667	4.309	4	107.8743	3.736	6	108.2078	3.761	10	108.0216	4.164	14	108.0216	4.164	14
959	138	863	0:SP3_SP2_SP3	S[5]	N[3,5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[3,5]-3:O-1:O-1:	C[3,5]-4:S[5]-4:C[3]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CI)	O(S[5]C[5,6a]N[3,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2{1|H<1>,1|I<1>,4|C<3>}	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CI){2|C<3>}	O(S[5]C[5,6a]N[3,5]O)	107.6895	2.377	2	107.6895	5.648	2	107.8743	3.736	6	108.2078	3.761	10	108.0216	4.164	14	108.0216	4.164	14
959	138	863	0:SP3_SP2_SP3	S[5]	N[3,5]	O	3:3:1:1:	4:4:4:	4:	N[3,5]-3:C[5,6a]-3:O-1:O-1:	C[3,5,6]-4:C[3,6]-4:S[5]-4:	S[5]-4:	S[5](N[3,5]C[3,5,6]C[3,6])(C[5,6a]C[5,6a]C[6a])(O)2	N[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6]H)(S[5]C[5,6a]OO)	O(S[5]C[5,6a]N[3,5]O)	S[5](N[3,5]C[3,5,6]C[3,6])(C[5,6a]C[5,6a]C[6a])(O)2{1|C<4>,2|H<1>,3|C<3>}	N[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6]H)(S[5]C[5,6a]OO){1|C<4>,3|C<3>,3|H<1>}	O(S[5]C[5,6a]N[3,5]O)	108.9510	2.509	2	108.9510	6.294	2	108.9510	6.294	2	108.2078	3.761	10	108.0216	4.164	14	108.0216	4.164	14
959	138	863	0:SP3_SP2_SP3	S[5]	N[3,5]	O	3:4:1:1:	4:4:4:	4:	N[3,5]-3:C[5]-4:O-1:O-1:	C[3,5]-4:C[3]-4:S[5]-4:	S[5]-4:	S[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(O)2	N[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(S[5]C[5]OO)	O(S[5]N[3,5]C[5]O)	S[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(O)2{2|C<3>,3|H<1>}	N[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(S[5]C[5]OO){2|C<3>,4|H<1>}	O(S[5]N[3,5]C[5]O)	108.0825	2.439	2	108.0825	5.948	2	108.0825	5.948	2	108.0825	5.948	2	108.0216	4.164	14	108.0216	4.164	14
959	474	474	5:SP3_SP3_SP3	S[5,5]	C[5,5,6]	C[5,5,6]	4:4:1:1:	4:4:3:1:	4:4:3:1:	C[5,5,6]-4:C[5,5,6]-4:O-1:O-1:	C[5,5,6]-4:S[5,5]-4:C[5,6]-3:H-1:	C[5,5,6]-4:S[5,5]-4:C[5,6]-3:H-1:	S[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(O)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]C)(H)	C[5,5,6](C[5,5,6]C[5,5,6]S[5]H)(S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]H)(H)	S[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(O)2{1|C<3>,1|C<4>,1|S<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]C)(H){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]S[5]H)(S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]H)(H){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	82.9961	0.000	1	82.9961	0.000	1	82.9961	0.000	1	82.9961	0.000	1	82.9961	0.000	1	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5,5,6]	C[5]	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5,5,6]-4:C[5]-4:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:S[5]-4:	S[5]-4:C[5]-4:H-1:H-1:	S[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]HH)(O)2	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(S[5]C[5]OO)	C[5](S[5]C[5,5,6]OO)(C[5]C[5]HH)(H)2	S[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]HH)(O)2{5|C<4>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(S[5]C[5]OO){3|C<4>,7|H<1>}	C[5](S[5]C[5,5,6]OO)(C[5]C[5]HH)(H)2{1|H<1>,3|C<4>}	96.9312	0.000	1	96.9312	0.000	1	96.9312	0.000	1	96.9312	0.000	1	96.9312	0.000	1	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HN)(S[5]C[5]OO)(H)	C[5](C[5]C[5,5]HH)(S[5]C[5,5]OO)(H)2	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2{1|N<3>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HN)(S[5]C[5]OO)(H){1|C<3>,1|O<2>,6|H<1>}	C[5](C[5]C[5,5]HH)(S[5]C[5,5]OO)(H)2{2|C<4>,2|H<1>}	98.2720	0.000	1	98.2720	0.000	1	96.5680	1.204	5	96.5680	1.204	5	96.7342	1.129	6	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(S[5]C[5]OO)(H)	C[5](C[5]C[5,5]CH)(S[5]C[5,5]OO)(H)2	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2{1|N<3>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(S[5]C[5]OO)(H){2|C<4>,5|H<1>}	C[5](C[5]C[5,5]CH)(S[5]C[5,5]OO)(H)2{2|C<4>,2|H<1>}	95.8174	0.000	1	95.8174	0.000	1	96.5680	1.204	5	96.5680	1.204	5	96.7342	1.129	6	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(S[5]C[5]OO)(H)	C[5](C[5]C[5,5]HN)(S[5]C[5,5]OO)(H)2	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2{1|C<4>,2|N<3>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(S[5]C[5]OO)(H){1|N<3>,6|H<1>}	C[5](C[5]C[5,5]HN)(S[5]C[5,5]OO)(H)2{2|C<4>,2|H<1>}	95.4219	0.000	1	95.4219	0.000	1	96.5680	1.204	5	96.5680	1.204	5	96.7342	1.129	6	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(S[5]C[5]OO)(H)	C[5](C[5]C[5,5]HO)(S[5]C[5,5]OO)(H)2	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2{1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(S[5]C[5]OO)(H){1|C<4>,1|O<2>,5|H<1>}	C[5](C[5]C[5,5]HO)(S[5]C[5,5]OO)(H)2{2|C<4>,2|H<1>}	96.6643	0.137	2	96.6643	0.019	2	96.5680	1.204	5	96.5680	1.204	5	96.7342	1.129	6	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5,5]-4:C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	C[5]-4:S[5]-4:C-4:H-1:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(O)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(S[5]C[5]OO)(H)	C[5](C[5]C[5,5]HH)(S[5]C[5,5]OO)(CC[6a]HH)(H)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(O)2{3|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(S[5]C[5]OO)(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5](C[5]C[5,5]HH)(S[5]C[5,5]OO)(CC[6a]HH)(H){2|C<4>,2|H<1>}	97.5654	0.000	1	97.5654	0.000	1	97.5654	0.000	1	97.5654	0.000	1	96.7342	1.129	6	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5,6]-4:C[5]-4:O-1:O-1:	N[5,6]-3:C[6]-4:S[5]-4:H-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(O)2	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HO)(S[5]C[5]OO)(H)	C[5](C[5]N[5,6]CH)(S[5]C[5,6]OO)(H)2	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(O)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HO)(S[5]C[5]OO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[5](C[5]N[5,6]CH)(S[5]C[5,6]OO)(H)2{1|C<3>,1|C<4>,1|H<1>}	95.4052	0.000	1	95.4052	0.000	1	95.4052	0.000	1	95.4052	0.000	1	96.2227	0.538	3	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[5,6]-4:C[5]-4:O-1:O-1:	C[5,6]-4:S[5]-4:C[6]-3:H-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(O)2	C[5,6](C[5,6]C[5]C[6]H)(S[5]C[5]OO)(C[6]C[6]O)(H)	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2	S[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(O)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(S[5]C[5]OO)(C[6]C[6]O)(H){1|C<3>,7|H<1>}	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2{1|C<3>,1|C<4>,2|H<1>}	96.4398	0.000	1	96.4398	0.000	1	96.4398	0.000	1	96.4398	0.000	1	96.2227	0.538	3	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:1:1:	4:4:4:3:	4:3:1:1:	C[5,6]-4:C[5]-4:O-1:O-1:	C[6]-4:C[6]-4:S[5]-4:C[5]-3:	S[5]-4:C[5]-3:H-1:H-1:	S[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(O)2	C[5,6](C[6]C[6a]C[6]H)2(S[5]C[5]OO)(C[5]C[5]H)	C[5](S[5]C[5,6]OO)(C[5]C[5]C)(H)2	S[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(O)2{2|C<4>,3|C<3>,3|H<1>}	C[5,6](C[6]C[6a]C[6]H)2(S[5]C[5]OO)(C[5]C[5]H){6|C<3>,6|H<1>}	C[5](S[5]C[5,6]OO)(C[5]C[5]C)(H)2{1|H<1>,2|C<4>}	96.8231	0.000	1	96.8231	0.000	1	96.8231	0.000	1	96.8231	0.000	1	96.2227	0.538	3	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	3:3:4:1:	3:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[5,6a]-3:C[6a]-3:S[5]-4:H-1:	C[5,6a]-3:S[5]-4:H-1:H-1:	S[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(S[5]C[5]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2	S[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(O)2{4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(S[5]C[5]OO)(H){4|C<3>,5|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2{2|H<1>,3|C<3>}	95.1292	0.000	1	95.1292	0.000	1	95.1292	0.000	1	95.1292	0.000	1	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C[5]-4:O-1:O-1:	N[5]-3:C[6a]-3:S[5]-4:H-1:	S[5]-4:C[5]-3:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(O)2	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5]OO)(H)	C[5](S[5]C[5]OO)(C[5]N[5]O)(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(O)2{1|C<4>,1|O<1>,2|C<3>}	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5]OO)(H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5](S[5]C[5]OO)(C[5]N[5]O)(H)2{1|C<3>,1|C<4>,1|H<1>}	92.2630	0.000	1	92.2630	0.000	1	92.2630	0.000	1	92.2630	0.000	1	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	3:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[5,5a]-3:S[5]-4:H-1:H-1:	C[5,5a]-3:S[5]-4:H-1:H-1:	S[5](C[5]C[5,5a]HH)2(O)2	C[5](C[5,5a]C[5,5a]C[5a])(S[5]C[5]OO)(H)2	C[5](C[5,5a]C[5,5a]C[5a])(S[5]C[5]OO)(H)2	S[5](C[5]C[5,5a]HH)2(O)2{2|C<3>}	C[5](C[5,5a]C[5,5a]C[5a])(S[5]C[5]OO)(H)2{1|O<2>,2|C<3>,2|H<1>}	C[5](C[5,5a]C[5,5a]C[5a])(S[5]C[5]OO)(H)2{1|O<2>,2|C<3>,2|H<1>}	96.7955	0.134	2	96.7955	0.018	2	96.7955	0.018	2	95.8119	0.873	9	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	3:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[5,5a]-3:S[5]-4:H-1:H-1:	N[5,5a]-3:S[5]-4:H-1:H-1:	S[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(O)2	C[5](C[5,5a]N[5,5a]C[5a])(S[5]C[5]OO)(H)2	C[5](N[5,5a]C[5,5a]N[5a])(S[5]C[5]OO)(H)2	S[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(O)2{1|C<3>,1|N<2>}	C[5](C[5,5a]N[5,5a]C[5a])(S[5]C[5]OO)(H)2{1|N<2>,2|C<3>,2|H<1>}	C[5](N[5,5a]C[5,5a]N[5a])(S[5]C[5]OO)(H)2{2|C<3>,2|H<1>}	94.3881	0.000	1	94.3881	0.000	1	94.3881	0.000	1	95.8119	0.873	9	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	3:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[5,6]-3:S[5]-4:H-1:H-1:	C[5,6]-3:S[5]-4:H-1:H-1:	S[5](C[5]C[5,6]HH)2(O)2	C[5](C[5,6]C[5,6]C[6])(S[5]C[5]OO)(H)2	C[5](C[5,6]C[5,6]C[6])(S[5]C[5]OO)(H)2	S[5](C[5]C[5,6]HH)2(O)2{2|C<4>}	C[5](C[5,6]C[5,6]C[6])(S[5]C[5]OO)(H)2{1|C<3>,1|C<4>,4|H<1>}	C[5](C[5,6]C[5,6]C[6])(S[5]C[5]OO)(H)2{1|C<3>,1|C<4>,4|H<1>}	96.0929	0.000	1	96.0929	0.000	1	96.0929	0.000	1	95.8119	0.873	9	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	3:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[5,6a]-3:S[5]-4:H-1:H-1:	C[5,6a]-3:S[5]-4:F-1:H-1:	S[5](C[5]C[5,6a]FH)(C[5]C[5,6a]HH)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(F)(H)	S[5](C[5]C[5,6a]FH)(C[5]C[5,6a]HH)(O)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2{1|F<1>,2|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(F)(H){2|C<3>,3|H<1>}	94.5904	0.000	1	94.5904	0.000	1	94.5904	0.000	1	95.8119	0.873	9	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	3:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[5,6a]-3:S[5]-4:H-1:H-1:	C[5,6a]-3:S[5]-4:H-1:H-1:	S[5](C[5]C[5,6a]HH)2(O)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2	S[5](C[5]C[5,6a]HH)2(O)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2{2|C<3>,3|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2{2|H<1>,3|C<3>}	95.9112	0.681	4	95.9112	0.464	4	95.9112	0.464	4	95.8119	0.873	9	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	3:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	N[5,6]-3:S[5]-4:H-1:H-1:	C[5,6]-4:S[5]-4:H-1:H-1:	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(O)2	C[5](N[5,6]C[5,6]C[6])(S[5]C[5]OO)(H)2	C[5](C[5,6]N[5,6]N[6]C)(S[5]C[5]OO)(H)2	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(O)2{1|N<2>,2|C<3>}	C[5](N[5,6]C[5,6]C[6])(S[5]C[5]OO)(H)2{1|N<2>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,6]N[5,6]N[6]C)(S[5]C[5]OO)(H)2{1|C<3>,1|N<2>,2|H<1>}	93.2873	0.000	1	93.9978	1.010	2	93.9978	1.010	2	93.9978	1.010	2	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	3:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	N[5,6]-3:S[5]-4:H-1:H-1:	C[5,6]-4:S[5]-4:H-1:H-1:	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(O)2	C[5](N[5,6]C[5,6]C[6])(S[5]C[5]OO)(H)2	C[5](C[5,6]N[5,6]N[6]C)(S[5]C[5]OO)(H)2	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(O)2{1|N<3>,2|C<3>}	C[5](N[5,6]C[5,6]C[6])(S[5]C[5]OO)(H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,6]N[5,6]N[6]C)(S[5]C[5]OO)(H)2{1|C<3>,1|N<2>,3|H<1>}	94.7083	0.000	1	93.9978	1.010	2	93.9978	1.010	2	93.9978	1.010	2	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[6a]-3:C[5]-4:S[5]-4:H-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(O)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(S[5]C[5]OO)(H)	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2	S[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(O)2{2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(S[5]C[5]OO)(H){2|C<3>,6|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2{1|C<3>,3|H<1>}	96.2800	0.000	1	96.2800	0.000	1	96.2800	0.000	1	95.9916	0.166	2	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	N[5,5]-3:S[5]-4:C-4:H-1:	C[5,5]-4:S[5]-4:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(O)2	C[5](N[5,5]C[5,5]C[5])(S[5]C[5]OO)(CC3)(H)	C[5](C[5,5]N[5,5]C[5]C)(S[5]C[5]OO)(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(O)2{1|C<4>,2|C<3>}	C[5](N[5,5]C[5,5]C[5])(S[5]C[5]OO)(CC3)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(S[5]C[5]OO)(H)2{2|C<3>,2|C<4>,2|H<1>}	95.7033	0.000	1	95.7033	0.000	1	95.7033	0.000	1	95.9916	0.166	2	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	4:3:1:1:	4:3:1:1:	C[5]-4:C[5]-4:O-1:O-1:	S[5]-4:C[5]-3:H-1:H-1:	S[5]-4:C[5]-3:H-1:H-1:	S[5](C[5]C[5]HH)2(O)2	C[5](S[5]C[5]OO)(C[5]C[5]C)(H)2	C[5](S[5]C[5]OO)(C[5]C[5]C)(H)2	S[5](C[5]C[5]HH)2(O)2{2|C<4>}	C[5](S[5]C[5]OO)(C[5]C[5]C)(H)2{1|C<4>,2|H<1>}	C[5](S[5]C[5]OO)(C[5]C[5]C)(H)2{1|C<4>,2|H<1>}	95.4823	0.812	3	95.4823	0.660	3	95.4823	0.660	3	95.4823	0.660	3	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	4:4:1:1:	3:4:4:1:	C[5]-4:C[5]-4:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:H-1:	N[5,5]-3:S[5]-4:C-4:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(O)2	C[5](C[5,5]N[5,5]C[5]C)(S[5]C[5]OO)(H)2	C[5](N[5,5]C[5,5]C[5])(S[5]C[5]OO)(CC3)(H)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(O)2{3|C<3>}	C[5](C[5,5]N[5,5]C[5]C)(S[5]C[5]OO)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](N[5,5]C[5,5]C[5])(S[5]C[5]OO)(CC3)(H){1|O<1>,2|H<1>,3|C<3>}	95.4087	0.000	1	95.4087	0.000	1	95.4087	0.000	1	95.4087	0.000	1	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:H-1:H-1:	S[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5]OO)(H)2	C[5](C[5,5,6]C[3x5,6]C[5,6]Br)(S[5]C[5]OO)(H)2	S[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(O)2{1|Br<1>,1|C<3>,1|C<4>,1|O<2>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5]OO)(H)2{1|Br<1>,1|C<3>,2|C<4>,3|H<1>}	C[5](C[5,5,6]C[3x5,6]C[5,6]Br)(S[5]C[5]OO)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	97.4213	0.000	1	97.4213	0.000	1	97.4582	0.003	2	96.7968	0.982	16	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:H-1:H-1:	S[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5]OO)(H)2	C[5](C[5,5,6]C[3x5,6]C[5,6]Cl)(S[5]C[5]OO)(H)2	S[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(O)2{1|Cl<1>,1|C<3>,1|C<4>,1|O<2>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5]OO)(H)2{1|Cl<1>,1|C<3>,2|C<4>,3|H<1>}	C[5](C[5,5,6]C[3x5,6]C[5,6]Cl)(S[5]C[5]OO)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	97.4951	0.000	1	97.4951	0.000	1	97.4582	0.003	2	96.7968	0.982	16	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[4,5]-4:S[5]-4:H-1:H-1:	C[4,5]-4:S[5]-4:H-1:H-1:	S[5](C[5]C[4,5]HH)2(O)2	C[5](C[4,5]C[4,5]2H)(S[5]C[5]OO)(H)2	C[5](C[4,5]C[4,5]2H)(S[5]C[5]OO)(H)2	S[5](C[5]C[4,5]HH)2(O)2{2|C<4>,2|H<1>}	C[5](C[4,5]C[4,5]2H)(S[5]C[5]OO)(H)2{2|C<4>,4|H<1>}	C[5](C[4,5]C[4,5]2H)(S[5]C[5]OO)(H)2{2|C<4>,4|H<1>}	94.8650	0.000	1	94.8650	0.000	1	95.5812	0.407	3	96.7968	0.982	16	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[4,5]-4:S[5]-4:H-1:H-1:	C[4,5]-4:S[5]-4:H-1:H-1:	S[5](C[5]C[4,5]HH)2(O)2	C[5](C[4,5]C[4,5]C[4]H)(S[5]C[5]OO)(H)2	C[5](C[4,5]C[4,5]C[4]H)(S[5]C[5]OO)(H)2	S[5](C[5]C[4,5]HH)2(O)2{2|C<4>,2|H<1>}	C[5](C[4,5]C[4,5]C[4]H)(S[5]C[5]OO)(H)2{1|C<3>,1|C<4>,4|H<1>}	C[5](C[4,5]C[4,5]C[4]H)(S[5]C[5]OO)(H)2{1|C<3>,1|C<4>,4|H<1>}	95.9393	0.212	2	95.9393	0.045	2	95.5812	0.407	3	96.7968	0.982	16	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5](C[5]C[5]HH)2(O)2	C[5](C[5]C[5]CH)(S[5]C[5]OO)(H)2	C[5](C[5]C[5]HO)(S[5]C[5]OO)(H)2	S[5](C[5]C[5]HH)2(O)2{1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(S[5]C[5]OO)(H)2{1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(S[5]C[5]OO)(H)2{1|C<3>,3|H<1>}	97.2707	0.016	2	97.2707	0.000	2	97.0081	0.812	11	96.7968	0.982	16	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5](C[5]C[5]HH)2(O)2	C[5](C[5]C[5]ClH)(S[5]C[5]OO)(H)2	C[5](C[5]C[5]HO)(S[5]C[5]OO)(H)2	S[5](C[5]C[5]HH)2(O)2{1|Cl<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5]ClH)(S[5]C[5]OO)(H)2{1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(S[5]C[5]OO)(H)2{1|Cl<1>,3|H<1>}	96.3637	0.000	2	96.3637	0.000	2	97.0081	0.812	11	96.7968	0.982	16	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5](C[5]C[5]HH)2(O)2	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2	S[5](C[5]C[5]HH)2(O)2{4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2{4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2{4|H<1>}	97.5160	0.998	5	97.5160	0.996	5	97.0081	0.812	11	96.7968	0.982	16	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5](C[5]C[5]HH)2(O)2	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(H)2	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2	S[5](C[5]C[5]HH)2(O)2{1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(H)2{2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2{1|C<3>,3|H<1>}	96.1199	0.546	2	96.1199	0.299	2	97.0081	0.812	11	96.7968	0.982	16	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:S[5]-4:C-4:H-1:	S[5](C[5]C[5]HH)(C[5]S[5]CH)(O)2	C[5](C[5]S[5]HH)(S[5]C[5]OO)(H)2	C[5](S[5]C[5]OO)2(CHHO)(H)	S[5](C[5]C[5]HH)(C[5]S[5]CH)(O)2{2|H<1>,2|O<1>}	C[5](C[5]S[5]HH)(S[5]C[5]OO)(H)2{1|C<4>,1|H<1>,2|O<1>}	C[5](S[5]C[5]OO)2(CHHO)(H){4|H<1>}	98.9892	0.972	4	98.9892	0.945	4	98.9892	0.945	4	98.9892	0.945	4	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:C-3:F-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5](C[5]C[5]CF)(C[5]C[5]HH)(O)2	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(F)	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2	S[5](C[5]C[5]CF)(C[5]C[5]HH)(O)2{1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(F){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2{1|F<1>,1|H<1>,2|C<3>}	96.2427	0.000	1	96.2427	0.000	1	96.2427	0.000	1	96.2775	0.063	3	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:C-3:H-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5](C[5]C[5]CH)(C[5]C[5]HH)(O)2	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(H)	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2	S[5](C[5]C[5]CH)(C[5]C[5]HH)(O)2{1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2{2|C<3>,2|H<1>}	96.2950	0.352	2	96.2950	0.124	2	96.2950	0.124	2	96.2775	0.063	3	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:C-4:H-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5](C[5]C[5]CH)(C[5]C[5]HH)(O)2	C[5](C[5]C[5]HH)(S[5]C[5]OO)(CC[6a]2F)(H)	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2	S[5](C[5]C[5]CH)(C[5]C[5]HH)(O)2{4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5]OO)(CC[6a]2F)(H){4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2{1|C<4>,3|H<1>}	96.3519	0.000	1	96.3519	0.000	1	96.3519	0.000	1	96.3519	0.000	1	96.2825	2.212	44	96.0988	5.151	55
959	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C[5]-4:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-4:H-1:	C[5,5,6]-4:S[5]-4:C-4:H-1:	S[5](C[5]C[5,5,6]CH)2(O)2	C[5](C[5,5,6]C[5,5,6]2H)(S[5]C[5]OO)(CCHH)(H)	C[5](C[5,5,6]C[5,5,6]2H)(S[5]C[5]OO)(CCHH)(H)	S[5](C[5]C[5,5,6]CH)2(O)2{2|C<4>,2|H<1>}	C[5](C[5,5,6]C[5,5,6]2H)(S[5]C[5]OO)(CCHH)(H){1|C<3>,3|C<4>,3|H<1>}	C[5](C[5,5,6]C[5,5,6]2H)(S[5]C[5]OO)(CCHH)(H){1|C<3>,3|C<4>,3|H<1>}	95.0076	0.000	1	95.0076	0.000	1	95.0076	0.000	1	95.0076	0.000	1	96.2825	2.212	44	96.0988	5.151	55
959	474	474	6:SP3_SP3_SP3	S[5,6]	C[5,6]	C[5,6]	4:4:1:1:	4:4:3:1:	4:4:3:1:	C[5,6]-4:C[5,6]-4:O-1:O-1:	C[6]-4:S[5,6]-4:C[5]-3:H-1:	S[5,6]-4:C[6]-4:C[5]-3:H-1:	S[5,6](C[5,6]C[5]C[6]H)2(O)2	C[5,6](C[6]C[6a]C[6]H)(S[5,6]C[5,6]OO)(C[5]C[5]C)(H)	C[5,6](S[5,6]C[5,6]OO)(C[6]C[6]CO)(C[5]C[5]H)(H)	S[5,6](C[5,6]C[5]C[6]H)2(O)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[6]C[6a]C[6]H)(S[5,6]C[5,6]OO)(C[5]C[5]C)(H){1|C<4>,2|C<3>,4|H<1>}	C[5,6](S[5,6]C[5,6]OO)(C[6]C[6]CO)(C[5]C[5]H)(H){2|C<4>,3|H<1>}	89.5276	0.132	2	89.5276	0.018	2	89.5276	0.018	2	89.5276	0.018	2	89.5276	0.018	2	89.5276	0.018	2
959	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:1:1:	4:4:2:1:	4:3:4:2:	C[4,5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:O-2:H-1:	C[4,5]-4:C[6a]-3:S[5]-4:O[4]-2:	S[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HO)(O)2	C[5](C[5]C[4,5]CC)(S[5]C[4,5]OO)(OC)(H)	C[4,5](C[4,5]C[5]O[4]C)(C[6a]C[6a]2)(S[5]C[5]OO)(O[4]O[4])	S[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HO)(O)2{1|O<2>,2|C<3>,3|C<4>}	C[5](C[5]C[4,5]CC)(S[5]C[4,5]OO)(OC)(H){1|C<3>,1|C<4>,2|O<2>}	C[4,5](C[4,5]C[5]O[4]C)(C[6a]C[6a]2)(S[5]C[5]OO)(O[4]O[4]){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	94.0792	0.000	1	94.0792	0.000	1	94.0792	0.000	1	94.0792	0.000	1	94.4218	2.137	4	94.4218	2.137	4
959	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:1:1:	4:4:4:4:	3:4:4:1:	C[4,5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:C-4:C-4:	N[4,5]-3:C[4]-4:S[5]-4:H-1:	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CH3)2	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]BrH)(S[5]C[5]OO)(H)	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2{1|Br<1>,2|C<3>,2|H<1>}	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]BrH)(S[5]C[5]OO)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	93.3836	0.000	1	93.3836	0.000	1	94.5360	3.127	3	94.5360	3.127	3	94.4218	2.137	4	94.4218	2.137	4
959	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:1:1:	4:4:4:4:	3:4:4:1:	C[4,5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:C-4:C-4:	N[4,5]-3:C[4]-4:S[5]-4:H-1:	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CH3)2	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]ClH)(S[5]C[5]OO)(H)	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2{1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]ClH)(S[5]C[5]OO)(H){1|H<1>,1|O<1>,3|C<4>}	96.5721	0.000	1	96.5721	0.000	1	94.5360	3.127	3	94.5360	3.127	3	94.4218	2.137	4	94.4218	2.137	4
959	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:1:1:	4:4:4:4:	3:4:4:1:	C[4,5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:C-4:C-4:	N[4,5]-3:C[4]-4:S[5]-4:H-1:	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CN[5a]HH)(CH3)	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]HH)(S[5]C[5]OO)(H)	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2{2|C<3>,3|H<1>}	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CN[5a]HH)(CH3){1|C<3>,1|C<4>,1|H<1>}	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]HH)(S[5]C[5]OO)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	93.6523	0.000	1	93.6523	0.000	1	94.5360	3.127	3	94.5360	3.127	3	94.4218	2.137	4	94.4218	2.137	4
959	474	490	0:SP3_SP3_SP3	S[5]	C[5]	C	4:2:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-2:C-4:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:C-4:H-1:H-1:	S[5](C[5]C[5]HH)(N[5]C[5])(CCHH)(O)	C[5](C[5]C[5]CH)(S[5]N[5]CO)(H)2	C(S[5]C[5]N[5]O)(CCHH)(H)2	S[5](C[5]C[5]HH)(N[5]C[5])(CCHH)(O){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(S[5]N[5]CO)(H)2{1|O<1>}	C(S[5]C[5]N[5]O)(CCHH)(H)2	107.6640	0.000	1	107.6640	0.000	1	107.6640	0.000	1	107.6640	0.000	1	107.6640	0.000	1	107.6640	0.000	1
959	474	542	5:SP3_SP2_SP3	S[5]	C[5,5]	N[5]	4:3:1:1:	4:3:4:1:	4:3:4:	C[5,5]-4:N[5]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S[5]-4:H-1:	S[5]-4:C[5]-3:C-4:	S[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]N[5])(S[5]N[5]OO)(H)	N[5](S[5]C[5,5]OO)(C[5]C[5,5]O)(CH3)	S[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)2{1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]N[5])(S[5]N[5]OO)(H){1|C<4>,1|O<1>,2|C<3>}	N[5](S[5]C[5,5]OO)(C[5]C[5,5]O)(CH3){1|C<3>,1|O<2>,2|H<1>}	95.1395	0.000	1	95.1395	0.000	1	95.1395	0.000	1	95.1395	0.000	1	95.1395	0.000	1	95.5601	0.278	48
959	474	542	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	3:4:1:1:	4:4:1:1:	4:3:4:	N[5]-3:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:C[5a]-3:S[5]-4:	S[5](N[5]C[5,5,6]C[5a])(C[5]C[3x5,6]HH)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5a]C[5a]N[5a])(S[5]C[5]OO)	S[5](N[5]C[5,5,6]C[5a])(C[5]C[3x5,6]HH)(O)2{1|C<3>,1|H<1>,1|N<2>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5a]C[5a]N[5a])(S[5]C[5]OO){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	95.3489	0.000	1	95.3489	0.000	1	95.3489	0.000	1	95.3489	0.000	1	95.5691	0.280	47	95.5601	0.278	48
959	474	542	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:1:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:H-1:	C[5,5]-4:S[5]-4:H-1:	S[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O)2	C[5](C[5,5]C[5,5]C[5]H)(S[5]N[5]OO)(H)2	N[5](C[5,5]C[5,5]C[5]H)(S[5]C[5]OO)(H)	S[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O)2{1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(S[5]N[5]OO)(H)2{3|C<3>,3|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(S[5]C[5]OO)(H){1|C<3>,1|C<4>,4|H<1>}	96.3542	0.000	1	96.3542	0.000	1	96.3542	0.000	1	96.3542	0.000	1	95.5691	0.280	47	95.5601	0.278	48
959	474	542	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	95.6832	0.367	20	95.6832	0.135	20	95.6662	0.111	39	95.5896	0.164	43	95.5691	0.280	47	95.5601	0.278	48
959	474	542	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[3]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[3]O){3|C<4>,4|H<1>}	95.7950	0.000	1	95.7950	0.000	1	95.6662	0.111	39	95.5896	0.164	43	95.5691	0.280	47	95.5601	0.278	48
959	474	542	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O){3|C<4>,4|H<1>}	95.9350	0.154	2	95.9350	0.024	2	95.6662	0.111	39	95.5896	0.164	43	95.5691	0.280	47	95.5601	0.278	48
959	474	542	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O){3|C<4>,4|H<1>}	95.3928	0.000	1	95.3928	0.000	1	95.6662	0.111	39	95.5896	0.164	43	95.5691	0.280	47	95.5601	0.278	48
959	474	542	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	95.9181	0.286	3	95.9181	0.082	3	95.6662	0.111	39	95.5896	0.164	43	95.5691	0.280	47	95.5601	0.278	48
959	474	542	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O){3|C<4>,4|H<1>}	95.5744	0.142	2	95.5744	0.020	2	95.6662	0.111	39	95.5896	0.164	43	95.5691	0.280	47	95.5601	0.278	48
959	474	542	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6]O){3|C<4>,4|H<1>}	95.6602	0.032	2	95.6602	0.001	2	95.6662	0.111	39	95.5896	0.164	43	95.5691	0.280	47	95.5601	0.278	48
959	474	542	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,4|H<1>}	95.5045	0.336	8	95.5045	0.113	8	95.6662	0.111	39	95.5896	0.164	43	95.5691	0.280	47	95.5601	0.278	48
959	474	542	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:H-1:	C[5,5]-4:S[5]-4:C-3:	S[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O)2	C[5](C[5,5]C[5,5]C[5]H)(S[5]N[5]OO)(H)2	N[5](C[5,5]C[5,6a]C[5,5]H)(S[5]C[5]OO)(CCO)	S[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O)2{1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(S[5]N[5]OO)(H)2{3|C<3>,3|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(S[5]C[5]OO)(CCO){1|C<4>,2|C<3>,3|H<1>}	94.8426	0.271	4	94.8426	0.073	4	94.8426	0.073	4	95.5896	0.164	43	95.5691	0.280	47	95.5601	0.278	48
959	474	542	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:4:1:	4:3:3:	C[5]-4:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:H-1:	S[5]-4:N[5]-3:C-3:	S[5](C[5]C[5]CH)(N[5]N[5]C)(O)2	C[5](C[5]N[5]HH)(S[5]N[5]OO)(CCHH)(H)	N[5](S[5]C[5]OO)(N[5]C[5]H)(CCO)	S[5](C[5]C[5]CH)(N[5]N[5]C)(O)2{3|H<1>}	C[5](C[5]N[5]HH)(S[5]N[5]OO)(CCHH)(H){1|C<3>,1|H<1>}	N[5](S[5]C[5]OO)(N[5]C[5]H)(CCO){1|C<4>,3|H<1>}	93.3869	0.000	1	93.3869	0.000	1	93.3869	0.000	1	93.3869	0.000	1	95.5691	0.280	47	95.5601	0.278	48
959	474	542	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:4:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:C-4:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]CH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(CH3)(H)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	S[5](C[5]C[3x5,6]CH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(CH3)(H){1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|H<1>,4|C<4>}	96.3028	0.000	1	96.3028	0.000	1	96.3028	0.000	1	96.3028	0.000	1	95.5691	0.280	47	95.5601	0.278	48
959	474	542	5:SP3_SP3_SP3	S[5,5]	C[5,5,6]	N[5,5,6]	4:3:1:1:	4:4:4:1:	4:4:4:	C[5,5,6]-4:N[5,5,6]-3:O-1:O-1:	C[5,6,6]-4:S[5,5]-4:C[5,6]-4:H-1:	C[5,6,6]-4:S[5,5]-4:C[5,6]-4:	S[5,5](C[5,5,6]C[5,6,6]C[5,6]H)(N[5,5,6]C[5,6,6]C[5,6])(O)2	C[5,5,6](C[5,6,6]C[5,6,6]N[5a,6]H)(S[5,5]N[5,5,6]OO)(C[5,6]C[5,6]HH)(H)	N[5,5,6](C[5,6,6]C[5,6,6]C[6]H)(S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]HH)	S[5,5](C[5,5,6]C[5,6,6]C[5,6]H)(N[5,5,6]C[5,6,6]C[5,6])(O)2{1|C<3>,1|N<3>,6|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]N[5a,6]H)(S[5,5]N[5,5,6]OO)(C[5,6]C[5,6]HH)(H){1|N<3>,2|C<3>,3|H<1>}	N[5,5,6](C[5,6,6]C[5,6,6]C[6]H)(S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]HH){1|C<3>,1|N<3>,5|H<1>}	87.5576	0.051	2	87.5576	0.003	2	87.5576	0.003	2	87.5716	0.002	3	87.5716	0.002	3	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5,5]	C[5,5,6]	N[5,5,6]	4:3:1:1:	4:4:4:1:	4:4:4:	C[5,5,6]-4:N[5,5,6]-3:O-1:O-1:	S[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	S[5,5]-4:C[5,6]-4:C[5,6]-4:	S[5,5](C[5,5,6]C[5,6]2H)(N[5,5,6]C[5,6]2)(O)2	C[5,5,6](S[5,5]N[5,5,6]OO)(C[5,6]C[5,6]HH)2(H)	N[5,5,6](S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]HH)2	S[5,5](C[5,5,6]C[5,6]2H)(N[5,5,6]C[5,6]2)(O)2{8|H<1>}	C[5,5,6](S[5,5]N[5,5,6]OO)(C[5,6]C[5,6]HH)2(H){4|H<1>}	N[5,5,6](S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]HH)2{5|H<1>}	87.5997	0.000	1	87.5997	0.000	1	87.5997	0.000	1	87.5716	0.002	3	87.5716	0.002	3	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5,6]	C[5,6]	N[5,5,6]	3:4:1:1:	4:4:1:1:	4:4:4:	N[5,5,6]-3:C[5,6]-4:O-1:O-1:	C[5,5,6]-4:S[5,6]-4:H-1:H-1:	C[5,5]-4:C[5,6]-4:S[5,6]-4:	S[5,6](N[5,5,6]C[5,5]C[5,6])(C[5,6]C[5,5,6]HH)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(S[5,6]N[5,5,6]OO)(H)2	N[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(S[5,6]C[5,6]OO)	S[5,6](N[5,5,6]C[5,5]C[5,6])(C[5,6]C[5,5,6]HH)(O)2{1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(S[5,6]N[5,5,6]OO)(H)2{1|C<4>,4|H<1>}	N[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(S[5,6]C[5,6]OO){5|H<1>}	96.1662	0.000	1	96.1662	0.000	1	96.1662	0.000	1	96.1662	0.000	1	96.1662	0.000	1	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5,5]	N[5]	4:3:1:1:	3:4:4:4:	3:4:4:	C[5,5]-4:N[5]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:C[5]-4:S[5]-4:	C[5,6a]-3:S[5]-4:C-4:	S[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(S[5]N[5]OO)	N[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5,5]OO)(CH3)	S[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)2{1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(S[5]N[5]OO){1|C<4>,3|H<1>,7|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5,5]OO)(CH3){1|H<1>,2|C<3>,2|C<4>}	96.5174	0.000	1	96.5174	0.000	1	96.5174	0.000	1	96.5174	0.000	1	96.5174	0.000	1	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5,6,6]	N[5,5]	4:3:1:1:	4:4:4:1:	4:4:4:	C[5,6,6]-4:N[5,5]-3:O-1:O-1:	C[5,3x6]-4:C[6,6]-4:S[5]-4:H-1:	C[5,5,6,6]-4:S[5]-4:C[5]-4:	S[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(O)2	C[5,6,6](C[5,3x6]C[5,5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(S[5]N[5,5]OO)(H)	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(S[5]C[5,6,6]OO)(C[5]C[5]HH)	S[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(O)2{1|C<3>,4|C<4>,5|H<1>}	C[5,6,6](C[5,3x6]C[5,5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(S[5]N[5,5]OO)(H){1|C<3>,2|H<1>,3|C<4>}	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(S[5]C[5,6,6]OO)(C[5]C[5]HH){1|C<2>,1|C<3>,1|O<2>,2|C<4>,6|H<1>}	94.5294	0.000	1	94.1745	0.298	3	94.1745	0.298	3	94.1745	0.298	3	94.1745	0.298	3	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5,6,6]	N[5,5]	4:3:1:1:	4:4:4:1:	4:4:4:	C[5,6,6]-4:N[5,5]-3:O-1:O-1:	C[5,3x6]-4:C[6,6]-4:S[5]-4:H-1:	C[5,5,6,6]-4:S[5]-4:C[5]-4:	S[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(O)2	C[5,6,6](C[5,3x6]C[5,5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(S[5]N[5,5]OO)(H)	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(S[5]C[5,6,6]OO)(C[5]C[5]HH)	S[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(O)2{2|C<3>,3|C<4>,5|H<1>}	C[5,6,6](C[5,3x6]C[5,5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(S[5]N[5,5]OO)(H){2|C<3>,2|C<4>,2|H<1>}	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(S[5]C[5,6,6]OO)(C[5]C[5]HH){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	93.9970	0.638	2	94.1745	0.298	3	94.1745	0.298	3	94.1745	0.298	3	94.1745	0.298	3	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5,5]	3:4:1:1:	4:4:1:1:	4:4:4:	N[5,5]-3:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[3x5,6]-4:C[5]-4:S[5]-4:	S[5](N[5,5]C[3x5,6]C[5])(C[5]C[3x5,6]HH)(O)2	C[5](C[3x5,6]C[3x5,6]C[5,5]C[5,6])(S[5]N[5,5]OO)(H)2	N[5,5](C[3x5,6]C[3x5,6]C[5,6]O[5])(C[5]C[5]HH)(S[5]C[5]OO)	S[5](N[5,5]C[3x5,6]C[5])(C[5]C[3x5,6]HH)(O)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5](C[3x5,6]C[3x5,6]C[5,5]C[5,6])(S[5]N[5,5]OO)(H)2{1|C<3>,1|O<2>,2|H<1>,5|C<4>}	N[5,5](C[3x5,6]C[3x5,6]C[5,6]O[5])(C[5]C[5]HH)(S[5]C[5]OO){1|O<1>,3|C<4>,4|H<1>}	97.4942	0.000	1	97.7516	0.132	2	97.7516	0.132	2	97.8071	0.075	3	97.8071	0.075	3	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5,5]	3:4:1:1:	4:4:1:1:	4:4:4:	N[5,5]-3:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[3x5,6]-4:C[5]-4:S[5]-4:	S[5](N[5,5]C[3x5,6]C[5])(C[5]C[3x5,6]HH)(O)2	C[5](C[3x5,6]C[3x5,6]C[5,5]C[5,6])(S[5]N[5,5]OO)(H)2	N[5,5](C[3x5,6]C[3x5,6]C[5,6]O[5])(C[5]C[5]HH)(S[5]C[5]OO)	S[5](N[5,5]C[3x5,6]C[5])(C[5]C[3x5,6]HH)(O)2{1|O<2>,2|H<1>,4|C<4>}	C[5](C[3x5,6]C[3x5,6]C[5,5]C[5,6])(S[5]N[5,5]OO)(H)2{1|O<2>,2|H<1>,6|C<4>}	N[5,5](C[3x5,6]C[3x5,6]C[5,6]O[5])(C[5]C[5]HH)(S[5]C[5]OO){1|O<2>,3|C<4>,5|H<1>}	98.0089	0.000	1	97.7516	0.132	2	97.7516	0.132	2	97.8071	0.075	3	97.8071	0.075	3	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5,5]	3:4:1:1:	4:4:1:1:	4:4:4:	N[5,5]-3:C[5]-4:O-1:O-1:	C[5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:C[5]-4:S[5]-4:	S[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]HH)(O)2	C[5](C[5,6]C[5,5,6]C[6]H)(S[5]N[5,5]OO)(H)2	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(S[5]C[5]OO)	S[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]HH)(O)2{1|C<4>,2|H<1>,4|C<3>}	C[5](C[5,6]C[5,5,6]C[6]H)(S[5]N[5,5]OO)(H)2{1|C<4>,2|H<1>,3|C<3>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(S[5]C[5]OO){1|C<4>,1|I<1>,2|C<3>,4|H<1>}	97.9182	0.000	1	97.9182	0.000	1	97.9182	0.000	1	97.8071	0.075	3	97.8071	0.075	3	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5,6]	3:4:1:1:	4:4:1:1:	4:4:4:	N[5,6]-3:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6,6]-4:C[6]-4:S[5]-4:	S[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[3x5,6]HH)(O)2	C[5](C[3x5,6]C[5,5,6,6]C[5,5]C[5,6])(S[5]N[5,6]OO)(H)2	N[5,6](C[5,5,6,6]C[3x5,6]C[5,6]O[6])(C[6]C[6]HH)(S[5]C[5]OO)	S[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[3x5,6]HH)(O)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6,6]C[5,5]C[5,6])(S[5]N[5,6]OO)(H)2{1|C<3>,1|O<2>,2|H<1>,5|C<4>}	N[5,6](C[5,5,6,6]C[3x5,6]C[5,6]O[6])(C[6]C[6]HH)(S[5]C[5]OO){1|O<1>,4|C<4>,4|H<1>}	96.5091	0.000	1	96.6883	0.064	2	96.6883	0.064	2	96.0220	0.674	4	96.0220	0.674	4	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5,6]	3:4:1:1:	4:4:1:1:	4:4:4:	N[5,6]-3:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6,6]-4:C[6]-4:S[5]-4:	S[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[3x5,6]HH)(O)2	C[5](C[3x5,6]C[5,5,6,6]C[5,5]C[5,6])(S[5]N[5,6]OO)(H)2	N[5,6](C[5,5,6,6]C[3x5,6]C[5,6]O[6])(C[6]C[6]HH)(S[5]C[5]OO)	S[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[3x5,6]HH)(O)2{1|O<2>,2|H<1>,4|C<4>}	C[5](C[3x5,6]C[5,5,6,6]C[5,5]C[5,6])(S[5]N[5,6]OO)(H)2{1|O<2>,2|H<1>,6|C<4>}	N[5,6](C[5,5,6,6]C[3x5,6]C[5,6]O[6])(C[6]C[6]HH)(S[5]C[5]OO){1|O<2>,4|C<4>,5|H<1>}	96.8674	0.000	1	96.6883	0.064	2	96.6883	0.064	2	96.0220	0.674	4	96.0220	0.674	4	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5,6]	3:4:1:1:	4:4:1:1:	4:4:4:	N[5,6]-3:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	C[5,6]-4:C[6]-4:S[5]-4:	S[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)2	C[5](C[5]C[5,6]HH)(S[5]N[5,6]OO)(H)2	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(S[5]C[5]OO)	S[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)2{1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]HH)(S[5]N[5,6]OO)(H)2{1|C<3>,2|C<4>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(S[5]C[5]OO){1|C<3>,1|N<3>,6|H<1>}	95.3556	0.426	2	95.3556	0.182	2	95.3556	0.182	2	96.0220	0.674	4	96.0220	0.674	4	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5]	3:4:1:1:	4:4:1:1:	4:3:4:	N[5]-3:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:C[5a]-3:S[5]-4:	S[5](N[5]C[5,5,6]C[5a])(C[5]C[3x5,6]HH)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5a]C[5a]N[5a])(S[5]C[5]OO)	S[5](N[5]C[5,5,6]C[5a])(C[5]C[3x5,6]HH)(O)2{1|C<3>,1|H<1>,1|N<2>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5a]C[5a]N[5a])(S[5]C[5]OO){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	95.3266	0.000	1	95.3266	0.000	1	95.3266	0.000	1	95.3266	0.000	1	95.7343	0.220	38	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5]	3:4:1:1:	4:4:1:1:	4:4:4:	N[5]-3:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:C[6]-4:S[5]-4:	S[5](N[5]C[5,5,6]C[6])(C[5]C[3x5,6]HH)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[6]C[6]O[6]H)(S[5]C[5]OO)	S[5](N[5]C[5,5,6]C[6])(C[5]C[3x5,6]HH)(O)2{1|O<2>,2|H<1>,4|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{3|H<1>,6|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[6]C[6]O[6]H)(S[5]C[5]OO){1|C<3>,5|C<4>,5|H<1>}	96.2433	0.000	1	96.2433	0.000	1	96.2433	0.000	1	96.2433	0.000	1	95.7343	0.220	38	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:1:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:H-1:	C[5,5]-4:S[5]-4:H-1:	S[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O)2	C[5](C[5,5]C[5,5]C[5]H)(S[5]N[5]OO)(H)2	N[5](C[5,5]C[5,5]C[5]H)(S[5]C[5]OO)(H)	S[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O)2{1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(S[5]N[5]OO)(H)2{3|C<3>,3|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(S[5]C[5]OO)(H){1|C<3>,1|C<4>,4|H<1>}	96.8292	0.000	1	96.8292	0.000	1	96.8292	0.000	1	96.8292	0.000	1	95.7343	0.220	38	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:2:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:S-2:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]S)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]S)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|S<2>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC){2|Cl<1>,2|H<1>,3|C<4>}	95.9257	0.000	1	95.4897	0.217	4	95.4897	0.217	4	95.4897	0.217	4	95.7343	0.220	38	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:2:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:S-2:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]S)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]S)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|S<2>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC){2|H<1>,2|O<2>,3|C<4>}	95.0872	0.017	2	95.4897	0.217	4	95.4897	0.217	4	95.4897	0.217	4	95.7343	0.220	38	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:2:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:S-2:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]S)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]S)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|S<2>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC){3|C<4>,4|H<1>}	95.8586	0.000	1	95.4897	0.217	4	95.4897	0.217	4	95.4897	0.217	4	95.7343	0.220	38	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	95.8078	0.348	15	95.8078	0.121	15	95.6859	0.174	29	95.6859	0.174	29	95.7343	0.220	38	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O){3|C<4>,4|H<1>}	95.6136	0.000	1	95.6136	0.000	1	95.6859	0.174	29	95.6859	0.174	29	95.7343	0.220	38	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O){3|C<4>,4|H<1>}	95.0129	0.000	1	95.0129	0.000	1	95.6859	0.174	29	95.6859	0.174	29	95.7343	0.220	38	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,6]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,6]O){3|C<4>,4|H<1>}	95.6322	0.279	4	95.6322	0.078	4	95.6859	0.174	29	95.6859	0.174	29	95.7343	0.220	38	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	95.6783	0.981	2	95.6783	0.962	2	95.6859	0.174	29	95.6859	0.174	29	95.7343	0.220	38	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O){3|C<4>,4|H<1>}	95.9375	0.320	3	95.9375	0.102	3	95.6859	0.174	29	95.6859	0.174	29	95.7343	0.220	38	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|C<3>,1|H<1>,2|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,2|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	95.2691	0.000	1	95.1499	0.011	3	95.6859	0.174	29	95.6859	0.174	29	95.7343	0.220	38	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,4|H<1>}	95.0903	0.000	2	95.1499	0.011	3	95.6859	0.174	29	95.6859	0.174	29	95.7343	0.220	38	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:1:1:	4:4:4:	C[5]-4:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	C[5]-4:S[5]-4:C-4:	S[5](C[5]C[5]HH)(N[5]C[5]C)(O)2	C[5](C[5]C[5]HH)(S[5]N[5]OO)(H)2	N[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(CH3)	S[5](C[5]C[5]HH)(N[5]C[5]C)(O)2{1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(S[5]N[5]OO)(H)2{1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(CH3){2|C<3>,4|H<1>}	96.3453	0.000	1	96.3453	0.000	1	96.3453	0.000	1	96.3453	0.000	1	95.7343	0.220	38	95.3459	4.310	53
959	474	542	5:SP3_SP3_SP3	S[5]	C[5]	N[5]	4:3:1:1:	4:4:4:1:	4:4:4:	C[5]-4:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:H-1:	C[5]-4:S[5]-4:C-4:	S[5](C[5]C[5]CH)(N[5]C[5]C)(O)2	C[5](C[5]C[5]HH)(S[5]N[5]OO)(CC[3]HH)(H)	N[5](C[5]C[5]HH)(S[5]C[5]OO)(CC[3]HH)	S[5](C[5]C[5]CH)(N[5]C[5]C)(O)2{4|H<1>}	C[5](C[5]C[5]HH)(S[5]N[5]OO)(CC[3]HH)(H){1|C<4>,2|H<1>}	N[5](C[5]C[5]HH)(S[5]C[5]OO)(CC[3]HH){1|C<4>,3|H<1>}	96.3101	0.000	1	96.3101	0.000	1	96.3101	0.000	1	96.3101	0.000	1	95.7343	0.220	38	95.3459	4.310	53
959	474	727	5:SP3_SP2_SP3	S[5]	C[5,5]	C[5,6a]	3:4:1:1:	4:4:3:1:	3:4:3:	C[5,6a]-3:C[5,5]-4:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-3:H-1:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(O)2	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a]OO)(C[5]N[5]C)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]C[5,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(O)2{1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a]OO)(C[5]N[5]C)(H){1|C<4>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]C[5,5]OO)(C[6a]C[6a]H){1|O<2>,3|C<3>,3|H<1>}	94.5460	0.000	1	94.5460	0.000	1	94.5460	0.000	1	94.5460	0.000	1	95.0366	0.481	2	94.6334	1.529	9
959	474	727	5:SP3_SP2_SP3	S[5]	C[5,5]	C[5,6a]	3:4:1:1:	4:4:4:1:	3:4:3:	C[5,6a]-3:C[5,5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(O)2	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[6a]N[5]H)(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]C[5,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(O)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[6a]N[5]H)(S[5]C[5,6a]OO)(H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]C[5,5]OO)(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	95.5271	0.000	1	95.5271	0.000	1	95.5271	0.000	1	95.5271	0.000	1	95.0366	0.481	2	94.6334	1.529	9
959	474	727	5:SP3_SP2_SP3	S[5]	C[5,6]	C[5,6a]	3:4:1:1:	4:3:4:4:	3:4:3:	C[5,6a]-3:C[5,6]-4:O-1:O-1:	C[5,6]-4:C[5,6]-3:S[5]-4:C-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)(O)2	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(CCHH)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]C[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)(O)2{1|C<4>,1|H<1>,1|S<4>,4|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(CCHH){1|C<2>,2|O<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]C[5,6]OO)(C[6a]C[6a]H){1|H<1>,2|C<4>,3|C<3>}	94.0343	0.030	2	94.0343	0.001	2	94.0343	0.001	2	94.0343	0.001	2	93.8853	1.491	4	94.6334	1.529	9
959	474	727	5:SP3_SP2_SP3	S[5]	C[5,6]	C[5,6a]	3:4:1:1:	4:4:4:1:	3:4:3:	C[5,6a]-3:C[5,6]-4:O-1:O-1:	C[5,6]-4:C[6]-4:S[5]-4:H-1:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(O)2	C[5,6](C[5,6]C[5,6a]S[6]H)(C[6]C[5a,6]HO)(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]C[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(O)2{1|O<2>,1|S<2>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6a]S[6]H)(C[6]C[5a,6]HO)(S[5]C[5,6a]OO)(H){4|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]C[5,6]OO)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,4|H<1>}	92.2559	0.000	1	92.2559	0.000	1	93.7363	4.383	2	93.7363	4.383	2	93.8853	1.491	4	94.6334	1.529	9
959	474	727	5:SP3_SP2_SP3	S[5]	C[5,6]	C[5,6a]	3:4:1:1:	4:4:4:1:	3:4:3:	C[5,6a]-3:C[5,6]-4:O-1:O-1:	C[5,6]-4:C[6]-4:S[5]-4:H-1:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(O)2	C[5,6](C[5,6]C[5,6a]S[6]H)(C[6]C[6,6a]HO)(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]C[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(O)2{1|O<2>,1|S<2>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6a]S[6]H)(C[6]C[6,6a]HO)(S[5]C[5,6a]OO)(H){4|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]C[5,6]OO)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,4|H<1>}	95.2167	0.000	1	95.2167	0.000	1	93.7363	4.383	2	93.7363	4.383	2	93.8853	1.491	4	94.6334	1.529	9
959	474	727	5:SP3_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5,6a]-3:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	C[6a]-3:C[5,6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O)2	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a]OO)(H)2	C[5,6a](C[6a]C[5a,6a]C[6a])(C[5,6a]N[6a]C[5])(S[5]C[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O)2{1|N<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a]OO)(H)2{1|C<3>,1|N<2>}	C[5,6a](C[6a]C[5a,6a]C[6a])(C[5,6a]N[6a]C[5])(S[5]C[5]OO){4|C<3>,4|H<1>}	93.9239	0.000	1	93.9239	0.000	1	93.9239	0.000	1	93.9239	0.000	1	95.3622	1.559	3	94.6334	1.529	9
959	474	727	5:SP3_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5,6a]-3:C[5]-4:O-1:O-1:	S[5]-4:S[5]-4:C-4:F-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CF)(O)2	C[5](S[5]C[5,6a]OO)2(CC[6a]HO)(F)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CF)(O)2{1|H<1>,2|C<3>,2|O<1>}	C[5](S[5]C[5,6a]OO)2(CC[6a]HO)(F){2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]OO){1|C<3>,1|C<4>,1|F<1>,2|H<1>,2|O<1>}	96.0813	0.125	2	96.0813	0.016	2	96.0813	0.016	2	96.0813	0.016	2	95.3622	1.559	3	94.6334	1.529	9
959	474	818	5:SP3_SP2_SP3	S[5]	C[5,5,6]	C[5]	4:3:1:1:	4:4:4:1:	4:3:1:	C[5,5,6]-4:C[5]-3:O-1:O-1:	C[5,5,6]-4:C[5,5,6]-4:S[5]-4:H-1:	S[5]-4:C[5]-3:H-1:	S[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]H)(O)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]S[5,5]H)(S[5]C[5]OO)(H)	C[5](S[5]C[5,5,6]OO)(C[5]C[5,5,6]C)(H)	S[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]H)(O)2{1|C<3>,1|S<4>,2|C<4>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]S[5,5]H)(S[5]C[5]OO)(H){1|C<3>,1|C<4>,2|O<1>,3|H<1>}	C[5](S[5]C[5,5,6]OO)(C[5]C[5,5,6]C)(H){2|C<4>,2|H<1>}	94.8813	0.000	1	94.8813	0.000	1	94.8813	0.000	1	94.8813	0.000	1	94.8813	0.000	1	94.6685	1.083	17
959	474	818	5:SP3_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:1:1:	4:4:4:1:	3:4:1:	C[5,5]-4:C[5]-3:O-1:O-1:	C[5]-4:C[5,5]-4:S[5]-4:H-1:	C[5]-3:S[5]-4:H-1:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(O)2	C[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(S[5]C[5]OO)(H)	C[5](C[5]C[5,5]C[6a])(S[5]C[5,5]OO)(H)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(O)2{2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(S[5]C[5]OO)(H){1|O<2>,3|H<1>,4|C<3>}	C[5](C[5]C[5,5]C[6a])(S[5]C[5,5]OO)(H){2|C<3>,2|C<4>,2|H<1>}	95.2419	0.000	1	95.2419	0.000	1	95.2419	0.000	1	95.2419	0.000	1	95.5042	0.052	3	94.6685	1.083	17
959	474	818	5:SP3_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:1:1:	4:4:4:1:	4:3:1:	C[5,5]-4:C[5]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	S[5]-4:C[5]-3:H-1:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(O)2	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6]C[6a]H)(S[5]C[5]OO)(H)	C[5](S[5]C[5,5]OO)(C[5]C[5,5]H)(H)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(O)2{1|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6]C[6a]H)(S[5]C[5]OO)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[5](S[5]C[5,5]OO)(C[5]C[5,5]H)(H){2|C<4>,2|H<1>}	95.6160	0.000	1	95.6160	0.000	1	95.6354	0.001	2	95.6354	0.001	2	95.5042	0.052	3	94.6685	1.083	17
959	474	818	5:SP3_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:1:1:	4:4:4:1:	4:3:1:	C[5,5]-4:C[5]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	S[5]-4:C[5]-3:H-1:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(O)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(S[5]C[5]OO)(H)	C[5](S[5]C[5,5]OO)(C[5]C[5,5]H)(H)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(O)2{3|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(S[5]C[5]OO)(H){1|C<3>,1|O<2>,4|H<1>}	C[5](S[5]C[5,5]OO)(C[5]C[5,5]H)(H){2|C<4>,2|H<1>}	95.6548	0.000	1	95.6548	0.000	1	95.6354	0.001	2	95.6354	0.001	2	95.5042	0.052	3	94.6685	1.083	17
959	474	818	5:SP3_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:1:1:	3:4:4:4:	4:3:4:	C[5,6]-4:C[5]-3:O-1:O-1:	C[5a,6]-3:C[5,6]-4:S[5]-4:C-4:	S[5]-4:C[5]-3:C-4:	S[5](C[5,6]C[5a,6]C[5,6]C)(C[5]C[5]C)(O)2	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(S[5]C[5]OO)(CH3)	C[5](S[5]C[5,6]OO)(C[5]C[5,6]H)(CH3)	S[5](C[5,6]C[5a,6]C[5,6]C)(C[5]C[5]C)(O)2{2|H<1>,3|C<3>}	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(S[5]C[5]OO)(CH3){1|H<1>,1|S<2>,2|C<3>,3|C<4>}	C[5](S[5]C[5,6]OO)(C[5]C[5,6]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	93.6636	0.000	1	93.6636	0.000	1	93.6636	0.000	1	93.6636	0.000	1	93.6636	0.000	1	94.6685	1.083	17
959	474	818	5:SP3_SP2_SP3	S[5]	C[5]	C[5,6]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5,6]-3:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	C[5,6]-4:C[5,6]-3:S[5]-4:	S[5](C[5,6]C[5,6]2)(C[5]C[5]HH)(O)2	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2	C[5,6](C[5,6]C[5,6a]C[5]C[6])(C[5,6]C[5]O[6])(S[5]C[5]OO)	S[5](C[5,6]C[5,6]2)(C[5]C[5]HH)(O)2{1|O<2>,2|H<1>,3|C<3>}	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2{1|C<4>,1|O<2>}	C[5,6](C[5,6]C[5,6a]C[5]C[6])(C[5,6]C[5]O[6])(S[5]C[5]OO){1|C<2>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	95.2485	0.000	1	95.2485	0.000	1	95.1892	0.007	2	95.0239	0.387	5	95.0239	0.387	5	94.6685	1.083	17
959	474	818	5:SP3_SP2_SP3	S[5]	C[5]	C[5,6]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5,6]-3:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	C[5,6]-4:C[5,6]-3:S[5]-4:	S[5](C[5,6]C[5,6]2)(C[5]C[5]HH)(O)2	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2	C[5,6](C[5,6]C[5]2C[6])(C[5,6]C[5]O[6])(S[5]C[5]OO)	S[5](C[5,6]C[5,6]2)(C[5]C[5]HH)(O)2{1|O<2>,2|H<1>,3|C<3>}	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2{1|C<4>,1|O<2>}	C[5,6](C[5,6]C[5]2C[6])(C[5,6]C[5]O[6])(S[5]C[5]OO){1|C<2>,2|O<1>,3|C<3>,4|H<1>}	95.1298	0.000	1	95.1298	0.000	1	95.1892	0.007	2	95.0239	0.387	5	95.0239	0.387	5	94.6685	1.083	17
959	474	818	5:SP3_SP2_SP3	S[5]	C[5]	C[5,6]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5,6]-3:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	C[6]-4:C[5,6]-3:S[5]-4:	S[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)2	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2	C[5,6](C[6]C[6,6]C[6a]H)(C[5,6]C[5]N[6])(S[5]C[5]OO)	S[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)2{1|N<3>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2{1|C<4>,1|N<3>}	C[5,6](C[6]C[6,6]C[6a]H)(C[5,6]C[5]N[6])(S[5]C[5]OO){4|H<1>,5|C<3>}	94.3939	0.000	1	94.3939	0.000	1	94.9138	0.725	3	95.0239	0.387	5	95.0239	0.387	5	94.6685	1.083	17
959	474	818	5:SP3_SP2_SP3	S[5]	C[5]	C[5,6]	3:4:1:1:	4:4:1:1:	4:3:4:	C[5,6]-3:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	C[6]-4:C[5,6]-3:S[5]-4:	S[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)2	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(S[5]C[5]OO)	S[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)2{1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2{1|C<4>,1|O<2>}	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]O[6])(S[5]C[5]OO){1|C<2>,3|C<3>,4|H<1>}	95.1737	1.022	2	95.1737	1.044	2	94.9138	0.725	3	95.0239	0.387	5	95.0239	0.387	5	94.6685	1.083	17
959	474	818	5:SP3_SP2_SP3	S[5]	C[5]	C[5]	4:3:1:1:	3:4:3:1:	4:3:3:	C[5]-4:C[5]-3:O-1:O-1:	C[6a]-3:S[5]-4:C[5]-3:H-1:	S[5]-4:C[5]-3:C-3:	S[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O)2	C[5](C[6a]C[6a]2)(S[5]C[5]OO)(C[5]C[5]C)(H)	C[5](S[5]C[5]OO)(C[5]C[5]H)(CCC)	S[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O)2{1|C<4>,1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(S[5]C[5]OO)(C[5]C[5]C)(H){3|C<3>,3|H<1>}	C[5](S[5]C[5]OO)(C[5]C[5]H)(CCC){1|C<3>,1|C<4>,1|H<1>}	95.8207	0.000	1	95.8207	0.000	1	95.8207	0.000	1	95.8207	0.000	1	94.1697	1.693	7	94.6685	1.083	17
959	474	818	5:SP3_SP2_SP3	S[5]	C[5]	C[5]	4:3:1:1:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:O-1:O-1:	C[5,6,6]-4:C[6a]-3:S[5]-4:H-1:	C[5,6,6]-3:S[5]-4:H-1:	S[5](C[5]C[5,6,6]C[6a]H)(C[5]C[5,6,6]H)(O)2	C[5](C[5,6,6]C[5,6,6]C[6,6]H)(C[6a]C[6a]2)(S[5]C[5]OO)(H)	C[5](C[5,6,6]C[4,6,6]C[5,6,6])(S[5]C[5]OO)(H)	S[5](C[5]C[5,6,6]C[6a]H)(C[5]C[5,6,6]H)(O)2{1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6,6]C[5,6,6]C[6,6]H)(C[6a]C[6a]2)(S[5]C[5]OO)(H){2|C<3>,2|C<4>,2|O<2>,3|H<1>}	C[5](C[5,6,6]C[4,6,6]C[5,6,6])(S[5]C[5]OO)(H){1|C<3>,3|C<4>,3|H<1>}	93.0242	1.212	2	93.0242	1.468	2	93.0242	1.468	2	93.0242	1.468	2	94.1697	1.693	7	94.6685	1.083	17
959	474	818	5:SP3_SP2_SP3	S[5]	C[5]	C[5]	4:3:1:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:C[5]-3:Br-1:	S[5](C[5]C[5]HH)(C[5]C[5]Br)(O)2	C[5](C[5]C[5]HN)(S[5]C[5]OO)(H)2	C[5](S[5]C[5]OO)(C[5]C[5]C)(Br)	S[5](C[5]C[5]HH)(C[5]C[5]Br)(O)2{1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]C[5]HN)(S[5]C[5]OO)(H)2{1|Br<1>,1|C<4>}	C[5](S[5]C[5]OO)(C[5]C[5]C)(Br){1|N<3>,3|H<1>}	93.7753	0.000	1	93.7753	0.000	1	93.7753	0.000	1	94.7256	0.677	3	94.1697	1.693	7	94.6685	1.083	17
959	474	818	5:SP3_SP2_SP3	S[5]	C[5]	C[5]	4:3:1:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:C[5]-3:H-1:	S[5](C[5]C[5]HH)(C[5]C[5]H)(O)2	C[5](C[5]C[5]HO)(S[5]C[5]OO)(H)2	C[5](S[5]C[5]OO)(C[5]C[5]H)(H)	S[5](C[5]C[5]HH)(C[5]C[5]H)(O)2{1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(S[5]C[5]OO)(H)2{2|H<1>}	C[5](S[5]C[5]OO)(C[5]C[5]H)(H){1|O<2>,3|H<1>}	95.2008	0.000	2	95.2008	0.000	2	95.2008	0.000	2	94.7256	0.677	3	94.1697	1.693	7	94.6685	1.083	17
959	474	818	5:SP3_SP2_SP3	S[5]	C[5]	C[5]	4:3:1:1:	4:4:1:1:	4:4:3:	C[5]-4:C[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	C[5]-4:S[5]-4:C-3:	S[5](C[5]C[5]HH)(C[5]C[5]C)(O)2	C[5](C[5]C[5]CH)(S[5]C[5]OO)(H)2	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(CC[6a]O)	S[5](C[5]C[5]HH)(C[5]C[5]C)(O)2{2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(S[5]C[5]OO)(H)2{1|H<1>,2|C<3>}	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(CC[6a]O){3|C<3>,3|H<1>}	93.1418	0.000	1	93.1418	0.000	1	93.1418	0.000	1	93.1418	0.000	1	94.1697	1.693	7	94.6685	1.083	17
959	474	863	0:SP3_SP2_SP3	S[5,5]	C[5,5,6]	O	4:3:1:1:	4:4:4:1:	4:	C[5,5,6]-4:N[5,5,6]-3:O-1:O-1:	C[5,6,6]-4:S[5,5]-4:C[5,6]-4:H-1:	S[5,5]-4:	S[5,5](C[5,5,6]C[5,6,6]C[5,6]H)(N[5,5,6]C[5,6,6]C[5,6])(O)2	C[5,5,6](C[5,6,6]C[5,6,6]N[5a,6]H)(S[5,5]N[5,5,6]OO)(C[5,6]C[5,6]HH)(H)	O(S[5,5]C[5,5,6]N[5,5,6]O)	S[5,5](C[5,5,6]C[5,6,6]C[5,6]H)(N[5,5,6]C[5,6,6]C[5,6])(O)2{1|C<3>,1|N<3>,6|H<1>}	C[5,5,6](C[5,6,6]C[5,6,6]N[5a,6]H)(S[5,5]N[5,5,6]OO)(C[5,6]C[5,6]HH)(H){1|N<3>,2|C<3>,3|H<1>}	O(S[5,5]C[5,5,6]N[5,5,6]O)	113.3240	0.525	4	113.3240	0.276	4	113.3240	0.276	4	113.3857	0.207	6	113.1385	0.550	10	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5,5]	C[5,5,6]	O	4:3:1:1:	4:4:4:1:	4:	C[5,5,6]-4:N[5,5,6]-3:O-1:O-1:	S[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	S[5,5]-4:	S[5,5](C[5,5,6]C[5,6]2H)(N[5,5,6]C[5,6]2)(O)2	C[5,5,6](S[5,5]N[5,5,6]OO)(C[5,6]C[5,6]HH)2(H)	O(S[5,5]C[5,5,6]N[5,5,6]O)	S[5,5](C[5,5,6]C[5,6]2H)(N[5,5,6]C[5,6]2)(O)2{8|H<1>}	C[5,5,6](S[5,5]N[5,5,6]OO)(C[5,6]C[5,6]HH)2(H){4|H<1>}	O(S[5,5]C[5,5,6]N[5,5,6]O)	113.5090	0.404	2	113.5090	0.164	2	113.5090	0.164	2	113.3857	0.207	6	113.1385	0.550	10	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5,5]	C[5,5,6]	O	4:4:1:1:	4:4:3:1:	4:	C[5,5,6]-4:C[5,5,6]-4:O-1:O-1:	C[5,5,6]-4:S[5,5]-4:C[5,6]-3:H-1:	S[5,5]-4:	S[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(O)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]C)(H)	O(S[5,5]C[5,5,6]2O)	S[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(O)2{1|C<3>,1|C<4>,1|S<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]C)(H){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	O(S[5,5]C[5,5,6]2O)	112.4550	0.259	2	112.4550	0.067	2	112.7678	1.000	4	112.7678	1.000	4	113.1385	0.550	10	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5,5]	C[5,5,6]	O	4:4:1:1:	4:4:3:1:	4:	C[5,5,6]-4:C[5,5,6]-4:O-1:O-1:	C[5,5,6]-4:S[5,5]-4:C[5,6]-3:H-1:	S[5,5]-4:	S[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(O)2	C[5,5,6](C[5,5,6]C[5,5,6]S[5]H)(S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]H)(H)	O(S[5,5]C[5,5,6]2O)	S[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(O)2{1|C<3>,1|C<4>,1|S<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]S[5]H)(S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]H)(H){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	O(S[5,5]C[5,5,6]2O)	113.0805	1.595	2	113.0805	2.543	2	112.7678	1.000	4	112.7678	1.000	4	113.1385	0.550	10	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5,6]	C[5,6]	O	3:4:1:1:	4:4:1:1:	4:	N[5,5,6]-3:C[5,6]-4:O-1:O-1:	C[5,5,6]-4:S[5,6]-4:H-1:H-1:	S[5,6]-4:	S[5,6](N[5,5,6]C[5,5]C[5,6])(C[5,6]C[5,5,6]HH)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(S[5,6]N[5,5,6]OO)(H)2	O(S[5,6]N[5,5,6]C[5,6]O)	S[5,6](N[5,5,6]C[5,5]C[5,6])(C[5,6]C[5,5,6]HH)(O)2{1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(S[5,6]N[5,5,6]OO)(H)2{1|C<4>,4|H<1>}	O(S[5,6]N[5,5,6]C[5,6]O)	111.4825	2.039	2	111.4825	4.156	2	111.4825	4.156	2	111.4825	4.156	2	111.7696	1.001	10	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5,6]	C[5,6]	O	4:4:1:1:	4:4:3:1:	4:	C[5,6]-4:C[5,6]-4:O-1:O-1:	C[6]-4:S[5,6]-4:C[5]-3:H-1:	S[5,6]-4:	S[5,6](C[5,6]C[5]C[6]H)2(O)2	C[5,6](C[6]C[6a]C[6]H)(S[5,6]C[5,6]OO)(C[5]C[5]C)(H)	O(S[5,6]C[5,6]2O)	S[5,6](C[5,6]C[5]C[6]H)2(O)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[6]C[6a]C[6]H)(S[5,6]C[5,6]OO)(C[5]C[5]C)(H){1|C<4>,2|C<3>,4|H<1>}	O(S[5,6]C[5,6]2O)	111.7157	0.210	4	111.7157	0.044	4	111.7157	0.044	4	111.8414	0.664	8	111.7696	1.001	10	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5,6]	C[5,6]	O	4:4:1:1:	4:4:3:1:	4:	C[5,6]-4:C[5,6]-4:O-1:O-1:	S[5,6]-4:C[6]-4:C[5]-3:H-1:	S[5,6]-4:	S[5,6](C[5,6]C[5]C[6]H)2(O)2	C[5,6](S[5,6]C[5,6]OO)(C[6]C[6]CO)(C[5]C[5]H)(H)	O(S[5,6]C[5,6]2O)	S[5,6](C[5,6]C[5]C[6]H)2(O)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,6](S[5,6]C[5,6]OO)(C[6]C[6]CO)(C[5]C[5]H)(H){2|C<4>,3|H<1>}	O(S[5,6]C[5,6]2O)	111.9670	1.210	4	111.9670	1.463	4	111.9670	1.463	4	111.8414	0.664	8	111.7696	1.001	10	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5,6]	O	4:3:1:1:	4:4:4:1:	4:	C[5,5,6]-4:C[5]-3:O-1:O-1:	C[5,5,6]-4:C[5,5,6]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]H)(O)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]S[5,5]H)(S[5]C[5]OO)(H)	O(S[5]C[5,5,6]C[5]O)	S[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]H)(O)2{1|C<3>,1|S<4>,2|C<4>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]S[5,5]H)(S[5]C[5]OO)(H){1|C<3>,1|C<4>,2|O<1>,3|H<1>}	O(S[5]C[5,5,6]C[5]O)	110.3070	1.800	2	110.3070	3.241	2	110.3070	3.241	2	110.3070	3.241	2	110.9532	1.640	4	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5,6]	O	4:4:1:1:	4:4:4:4:	4:	C[5,5,6]-4:C[5]-4:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:S[5]-4:	S[5]-4:	S[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]HH)(O)2	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(S[5]C[5]OO)	O(S[5]C[5,5,6]C[5]O)	S[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]HH)(O)2{5|C<4>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(C[5]C[5]CH)(S[5]C[5]OO){3|C<4>,7|H<1>}	O(S[5]C[5,5,6]C[5]O)	111.5995	0.095	2	111.5995	0.009	2	111.5995	0.009	2	111.5995	0.009	2	110.9532	1.640	4	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	3:4:1:1:	4:4:3:1:	4:	C[5,6a]-3:C[5,5]-4:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-3:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(O)2	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a]OO)(C[5]N[5]C)(H)	O(S[5]C[5,6a]C[5,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(O)2{1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a]OO)(C[5]N[5]C)(H){1|C<4>,1|O<1>,2|C<3>}	O(S[5]C[5,6a]C[5,5]O)	110.7465	0.616	2	110.7465	0.379	2	110.7465	0.379	2	110.7465	0.379	2	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	3:4:1:1:	4:4:4:1:	4:	C[5,6a]-3:C[5,5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(O)2	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[6a]N[5]H)(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]C[5,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(O)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[6a]N[5]H)(S[5]C[5,6a]OO)(H){2|H<1>,5|C<3>}	O(S[5]C[5,6a]C[5,5]O)	110.6410	1.583	2	110.6410	2.504	2	110.6410	2.504	2	110.6410	2.504	2	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	4:2:1:1:	4:3:4:3:	4:	C[5,5]-4:N[5]-2:O-1:O-1:	C[5,5]-4:C[5]-3:S[5]-4:S-3:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]S)(N[5]C[5])(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)(SCO)	O(S[5]C[5,5]N[5]O)	S[5](C[5,5]C[5,5]C[5]S)(N[5]C[5])(O)2{1|N<2>,1|N<3>,1|O<2>,2|C<3>}	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]N[5])(S[5]N[5]OO)(SCO){1|N<3>,4|C<3>}	O(S[5]C[5,5]N[5]O)	109.5747	3.813	4	109.5747	14.537	4	109.5747	14.537	4	109.5747	14.537	4	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	4:2:1:1:	4:3:4:4:	4:	C[5,5]-4:N[5]-2:O-1:O-1:	C[5,5]-4:C[5]-3:S[5]-4:S-4:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]S)(N[5]C[5])(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(S[5]C[5,5]N[5]O)	S[5](C[5,5]C[5,5]C[5]S)(N[5]C[5])(O)2{1|N<2>,1|N<3>,1|O<2>,2|C<3>}	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(S[5]C[5,5]N[5]O)	110.0890	3.435	2	110.0890	11.800	2	110.0890	11.800	2	110.0890	11.800	2	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	4:2:1:1:	4:4:3:1:	4:	C[5,5]-4:N[5]-2:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-3:H-1:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(O)2	C[5,5](C[5,5]C[6a]C[5]O[5])(S[5]N[5]OO)(C[5]N[5]C)(H)	O(S[5]C[5,5]N[5]O)	S[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(O)2{1|N<2>,1|N<3>,1|O<2>,2|C<3>}	C[5,5](C[5,5]C[6a]C[5]O[5])(S[5]N[5]OO)(C[5]N[5]C)(H){1|N<3>,2|C<3>}	O(S[5]C[5,5]N[5]O)	110.1945	0.035	2	110.1945	0.001	2	110.1945	0.001	2	110.1945	0.001	2	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	4:2:1:1:	4:4:3:3:	4:	C[5,5]-4:N[5]-2:O-1:O-1:	C[5,5]-4:S[5]-4:N[5]-3:S-3:	S[5]-4:	S[5](C[5,5]C[5,5]N[5]S)(N[5]C[5])(O)2	C[5,5](C[5,5]C[6a]C[5]N[5])(S[5]N[5]OO)(N[5]N[5]H)(SCO)	O(S[5]C[5,5]N[5]O)	S[5](C[5,5]C[5,5]N[5]S)(N[5]C[5])(O)2{1|C<3>,1|H<1>,1|N<3>,2|N<2>}	C[5,5](C[5,5]C[6a]C[5]N[5])(S[5]N[5]OO)(N[5]N[5]H)(SCO){1|N<3>,2|C<3>}	O(S[5]C[5,5]N[5]O)	109.1795	3.027	2	109.1795	9.163	2	109.1795	9.163	2	109.1795	9.163	2	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	4:2:1:1:	4:4:4:1:	4:	C[5,5]-4:O[5]-2:O-1:O-1:	C[5]-4:C[5,5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(O)2	C[5,5](C[5]C[5a]N[5]H)(C[5,5]C[5]2H)(S[5]O[5]OO)(H)	O(S[5]C[5,5]O[5]O)	S[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(O)2{1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5,5](C[5]C[5a]N[5]H)(C[5,5]C[5]2H)(S[5]O[5]OO)(H){1|S<2>,2|C<3>,4|H<1>}	O(S[5]C[5,5]O[5]O)	111.3640	4.682	2	111.3640	21.925	2	111.3640	21.925	2	111.3640	21.925	2	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	4:3:1:1:	3:4:4:4:	4:	C[5,5]-4:N[5]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:C[5]-4:S[5]-4:	S[5]-4:	S[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(S[5]N[5]OO)	O(S[5]C[5,5]N[5]O)	S[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)2{1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(S[5]N[5]OO){1|C<4>,3|H<1>,7|C<3>}	O(S[5]C[5,5]N[5]O)	111.2400	5.743	2	111.2400	32.983	2	111.2400	32.983	2	111.2400	32.983	2	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	4:3:1:1:	4:3:4:1:	4:	C[5,5]-4:N[5]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S[5]-4:H-1:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]N[5])(S[5]N[5]OO)(H)	O(S[5]C[5,5]N[5]O)	S[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)2{1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]N[5])(S[5]N[5]OO)(H){1|C<4>,1|O<1>,2|C<3>}	O(S[5]C[5,5]N[5]O)	111.2150	0.049	2	111.2150	0.002	2	111.2150	0.002	2	111.2150	0.002	2	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	4:3:1:1:	4:4:4:1:	4:	C[5,5]-4:C[5]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(O)2	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6]C[6a]H)(S[5]C[5]OO)(H)	O(S[5]C[5,5]C[5]O)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(O)2{1|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6]C[6a]H)(S[5]C[5]OO)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	O(S[5]C[5,5]C[5]O)	110.9160	1.788	2	110.9160	3.195	2	110.9385	1.520	4	110.9962	1.344	6	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	4:3:1:1:	4:4:4:1:	4:	C[5,5]-4:C[5]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(O)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(S[5]C[5]OO)(H)	O(S[5]C[5,5]C[5]O)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(O)2{3|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(S[5]C[5]OO)(H){1|C<3>,1|O<2>,4|H<1>}	O(S[5]C[5,5]C[5]O)	110.9610	1.167	2	110.9610	1.361	2	110.9385	1.520	4	110.9962	1.344	6	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	4:3:1:1:	4:4:4:1:	4:	C[5,5]-4:C[5]-3:O-1:O-1:	C[5]-4:C[5,5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(O)2	C[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(S[5]C[5]OO)(H)	O(S[5]C[5,5]C[5]O)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(O)2{2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(S[5]C[5]OO)(H){1|O<2>,3|H<1>,4|C<3>}	O(S[5]C[5,5]C[5]O)	111.1115	1.456	2	111.1115	2.120	2	111.1115	2.120	2	110.9962	1.344	6	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	4:4:1:1:	4:4:4:1:	4:	C[5,5]-4:C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(O)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(S[5]C[5]OO)(H)	O(S[5]C[5,5]C[5]O)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(O)2{3|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(S[5]C[5]OO)(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	O(S[5]C[5,5]C[5]O)	110.5880	2.548	2	110.5880	6.494	2	110.2818	2.558	12	110.2818	2.558	12	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	4:4:1:1:	4:4:4:1:	4:	C[5,5]-4:C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HN)(S[5]C[5]OO)(H)	O(S[5]C[5,5]C[5]O)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2{1|N<3>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HN)(S[5]C[5]OO)(H){1|C<3>,1|O<2>,6|H<1>}	O(S[5]C[5,5]C[5]O)	109.4705	2.306	2	109.4705	5.317	2	110.2818	2.558	12	110.2818	2.558	12	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	4:4:1:1:	4:4:4:1:	4:	C[5,5]-4:C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(S[5]C[5]OO)(H)	O(S[5]C[5,5]C[5]O)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2{1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(S[5]C[5]OO)(H){1|C<4>,1|O<2>,5|H<1>}	O(S[5]C[5,5]C[5]O)	110.5735	1.822	4	110.4080	2.100	8	110.2818	2.558	12	110.2818	2.558	12	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	4:4:1:1:	4:4:4:1:	4:	C[5,5]-4:C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(S[5]C[5]OO)(H)	O(S[5]C[5,5]C[5]O)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2{1|C<4>,2|N<3>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(S[5]C[5]OO)(H){1|N<3>,6|H<1>}	O(S[5]C[5,5]C[5]O)	109.8715	1.850	2	110.4080	2.100	8	110.2818	2.558	12	110.2818	2.558	12	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,5]	O	4:4:1:1:	4:4:4:1:	4:	C[5,5]-4:C[5]-4:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(S[5]C[5]OO)(H)	O(S[5]C[5,5]C[5]O)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2{1|N<3>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(S[5]C[5]OO)(H){2|C<4>,5|H<1>}	O(S[5]C[5,5]C[5]O)	110.6135	0.740	2	110.4080	2.100	8	110.2818	2.558	12	110.2818	2.558	12	110.4473	4.605	38	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,6,6]	O	4:3:1:1:	4:4:4:1:	4:	C[5,6,6]-4:N[5,5]-3:O-1:O-1:	C[5,3x6]-4:C[6,6]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(O)2	C[5,6,6](C[5,3x6]C[5,5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(S[5]N[5,5]OO)(H)	O(S[5]C[5,6,6]N[5,5]O)	S[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(O)2{1|C<3>,4|C<4>,5|H<1>}	C[5,6,6](C[5,3x6]C[5,5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(S[5]N[5,5]OO)(H){1|C<3>,2|H<1>,3|C<4>}	O(S[5]C[5,6,6]N[5,5]O)	111.7270	2.201	2	111.6535	4.427	6	111.6535	4.427	6	111.6535	4.427	6	111.6535	4.427	6	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,6,6]	O	4:3:1:1:	4:4:4:1:	4:	C[5,6,6]-4:N[5,5]-3:O-1:O-1:	C[5,3x6]-4:C[6,6]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(O)2	C[5,6,6](C[5,3x6]C[5,5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(S[5]N[5,5]OO)(H)	O(S[5]C[5,6,6]N[5,5]O)	S[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(O)2{2|C<3>,3|C<4>,5|H<1>}	C[5,6,6](C[5,3x6]C[5,5,6,6]C[6,6]H)(C[6,6]C[3x6]HH)(S[5]N[5,5]OO)(H){2|C<3>,2|C<4>,2|H<1>}	O(S[5]C[5,6,6]N[5,5]O)	111.6167	2.400	4	111.6535	4.427	6	111.6535	4.427	6	111.6535	4.427	6	111.6535	4.427	6	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,6]	O	3:4:1:1:	4:3:4:4:	4:	C[5,6a]-3:C[5,6]-4:O-1:O-1:	C[5,6]-4:C[5,6]-3:S[5]-4:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)(O)2	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(CCHH)	O(S[5]C[5,6a]C[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)(O)2{1|C<4>,1|H<1>,1|S<4>,4|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(CCHH){1|C<2>,2|O<1>,5|C<3>}	O(S[5]C[5,6a]C[5,6]O)	111.0540	0.682	4	111.0540	0.464	4	111.0540	0.464	4	111.0540	0.464	4	110.6034	2.169	16	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,6]	O	3:4:1:1:	4:4:4:1:	4:	C[5,6a]-3:C[5,6]-4:O-1:O-1:	C[5,6]-4:C[6]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(O)2	C[5,6](C[5,6]C[5,6a]S[6]H)(C[6]C[5a,6]HO)(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]C[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(O)2{1|O<2>,1|S<2>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6a]S[6]H)(C[6]C[5a,6]HO)(S[5]C[5,6a]OO)(H){4|C<3>}	O(S[5]C[5,6a]C[5,6]O)	110.6560	0.033	2	110.6560	0.001	2	110.8552	0.338	4	110.8552	0.338	4	110.6034	2.169	16	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,6]	O	3:4:1:1:	4:4:4:1:	4:	C[5,6a]-3:C[5,6]-4:O-1:O-1:	C[5,6]-4:C[6]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(O)2	C[5,6](C[5,6]C[5,6a]S[6]H)(C[6]C[6,6a]HO)(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]C[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(O)2{1|O<2>,1|S<2>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6a]S[6]H)(C[6]C[6,6a]HO)(S[5]C[5,6a]OO)(H){4|C<3>}	O(S[5]C[5,6a]C[5,6]O)	111.0545	0.924	2	111.0545	0.854	2	110.8552	0.338	4	110.8552	0.338	4	110.6034	2.169	16	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,6]	O	4:3:1:1:	3:4:4:4:	4:	C[5,6]-4:C[5]-3:O-1:O-1:	C[5a,6]-3:C[5,6]-4:S[5]-4:C-4:	S[5]-4:	S[5](C[5,6]C[5a,6]C[5,6]C)(C[5]C[5]C)(O)2	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(S[5]C[5]OO)(CH3)	O(S[5]C[5,6]C[5]O)	S[5](C[5,6]C[5a,6]C[5,6]C)(C[5]C[5]C)(O)2{2|H<1>,3|C<3>}	C[5,6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(S[5]C[5]OO)(CH3){1|H<1>,1|S<2>,2|C<3>,3|C<4>}	O(S[5]C[5,6]C[5]O)	111.3510	2.007	2	111.3510	4.027	2	111.3510	4.027	2	111.3510	4.027	2	110.6034	2.169	16	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,6]	O	4:4:1:1:	3:4:4:1:	4:	C[5,6]-4:C[5]-4:O-1:O-1:	N[5,6]-3:C[6]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(O)2	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HO)(S[5]C[5]OO)(H)	O(S[5]C[5,6]C[5]O)	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(O)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HO)(S[5]C[5]OO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	O(S[5]C[5,6]C[5]O)	109.3650	1.533	2	109.3650	2.350	2	109.3650	2.350	2	109.3650	2.350	2	110.6034	2.169	16	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,6]	O	4:4:1:1:	4:4:3:1:	4:	C[5,6]-4:C[5]-4:O-1:O-1:	C[5,6]-4:S[5]-4:C[6]-3:H-1:	S[5]-4:	S[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(O)2	C[5,6](C[5,6]C[5]C[6]H)(S[5]C[5]OO)(C[6]C[6]O)(H)	O(S[5]C[5,6]C[5]O)	S[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(O)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(S[5]C[5]OO)(C[6]C[6]O)(H){1|C<3>,7|H<1>}	O(S[5]C[5,6]C[5]O)	109.8385	0.545	2	109.8385	0.297	2	109.8385	0.297	2	109.8385	0.297	2	110.6034	2.169	16	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5,6]	O	4:4:1:1:	4:4:4:3:	4:	C[5,6]-4:C[5]-4:O-1:O-1:	C[6]-4:C[6]-4:S[5]-4:C[5]-3:	S[5]-4:	S[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(O)2	C[5,6](C[6]C[6a]C[6]H)2(S[5]C[5]OO)(C[5]C[5]H)	O(S[5]C[5,6]C[5]O)	S[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(O)2{2|C<4>,3|C<3>,3|H<1>}	C[5,6](C[6]C[6a]C[6]H)2(S[5]C[5]OO)(C[5]C[5]H){6|C<3>,6|H<1>}	O(S[5]C[5,6]C[5]O)	110.4540	4.122	2	110.4540	16.994	2	110.4540	16.994	2	110.4540	16.994	2	110.6034	2.169	16	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	3:4:1:1:	4:4:1:1:	4:	C[5,6]-3:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5,6]C[5,6]2)(C[5]C[5]HH)(O)2	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2	O(S[5]C[5,6]C[5]O)	S[5](C[5,6]C[5,6]2)(C[5]C[5]HH)(O)2{1|O<2>,2|H<1>,3|C<3>}	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2{1|C<4>,1|O<2>}	O(S[5]C[5,6]C[5]O)	111.1993	1.342	4	111.1993	1.800	4	111.0604	0.767	10	111.2050	3.534	34	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	3:4:1:1:	4:4:1:1:	4:	C[5,6]-3:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)2	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2	O(S[5]C[5,6]C[5]O)	S[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)2{1|N<3>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2{1|C<4>,1|N<3>}	O(S[5]C[5,6]C[5]O)	111.0170	1.010	2	110.9678	0.275	6	111.0604	0.767	10	111.2050	3.534	34	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	3:4:1:1:	4:4:1:1:	4:	C[5,6]-3:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)2	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2	O(S[5]C[5,6]C[5]O)	S[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)2{1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2{1|C<4>,1|O<2>}	O(S[5]C[5,6]C[5]O)	110.9433	0.340	4	110.9678	0.275	6	111.0604	0.767	10	111.2050	3.534	34	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	3:4:1:1:	4:4:1:1:	4:	C[5,6a]-3:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O)2	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a]OO)(H)2	O(S[5]C[5,6a]C[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(O)2{1|N<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a]OO)(H)2{1|C<3>,1|N<2>}	O(S[5]C[5,6a]C[5]O)	110.7250	0.682	2	110.7250	0.465	2	110.7250	0.465	2	111.2050	3.534	34	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	3:4:1:1:	4:4:1:1:	4:	N[3,5]-3:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(O)2	C[5](C[5]C[3,5]HH)(S[5]N[3,5]OO)(H)2	O(S[5]N[3,5]C[5]O)	S[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(O)2{2|C<3>,3|H<1>}	C[5](C[5]C[3,5]HH)(S[5]N[3,5]OO)(H)2{1|C<3>,1|C<4>}	O(S[5]N[3,5]C[5]O)	110.7075	2.780	2	110.7075	7.726	2	110.7075	7.726	2	111.2050	3.534	34	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	3:4:1:1:	4:4:1:1:	4:	N[5,5]-3:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](N[5,5]C[3x5,6]C[5])(C[5]C[3x5,6]HH)(O)2	C[5](C[3x5,6]C[3x5,6]C[5,5]C[5,6])(S[5]N[5,5]OO)(H)2	O(S[5]N[5,5]C[5]O)	S[5](N[5,5]C[3x5,6]C[5])(C[5]C[3x5,6]HH)(O)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5](C[3x5,6]C[3x5,6]C[5,5]C[5,6])(S[5]N[5,5]OO)(H)2{1|C<3>,1|O<2>,2|H<1>,5|C<4>}	O(S[5]N[5,5]C[5]O)	111.2345	0.317	2	111.2035	0.061	4	111.2035	0.061	4	111.2050	3.534	34	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	3:4:1:1:	4:4:1:1:	4:	N[5,5]-3:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](N[5,5]C[3x5,6]C[5])(C[5]C[3x5,6]HH)(O)2	C[5](C[3x5,6]C[3x5,6]C[5,5]C[5,6])(S[5]N[5,5]OO)(H)2	O(S[5]N[5,5]C[5]O)	S[5](N[5,5]C[3x5,6]C[5])(C[5]C[3x5,6]HH)(O)2{1|O<2>,2|H<1>,4|C<4>}	C[5](C[3x5,6]C[3x5,6]C[5,5]C[5,6])(S[5]N[5,5]OO)(H)2{1|O<2>,2|H<1>,6|C<4>}	O(S[5]N[5,5]C[5]O)	111.1725	0.281	2	111.2035	0.061	4	111.2035	0.061	4	111.2050	3.534	34	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	3:4:1:1:	4:4:1:1:	4:	N[5,5]-3:C[5]-4:O-1:O-1:	C[5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]HH)(O)2	C[5](C[5,6]C[5,5,6]C[6]H)(S[5]N[5,5]OO)(H)2	O(S[5]N[5,5]C[5]O)	S[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]HH)(O)2{1|C<4>,2|H<1>,4|C<3>}	C[5](C[5,6]C[5,5,6]C[6]H)(S[5]N[5,5]OO)(H)2{1|C<4>,2|H<1>,3|C<3>}	O(S[5]N[5,5]C[5]O)	111.5375	3.905	2	111.5375	15.252	2	111.5375	15.252	2	111.2050	3.534	34	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	3:4:1:1:	4:4:1:1:	4:	N[5,6]-3:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[3x5,6]HH)(O)2	C[5](C[3x5,6]C[5,5,6,6]C[5,5]C[5,6])(S[5]N[5,6]OO)(H)2	O(S[5]N[5,6]C[5]O)	S[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[3x5,6]HH)(O)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6,6]C[5,5]C[5,6])(S[5]N[5,6]OO)(H)2{1|C<3>,1|O<2>,2|H<1>,5|C<4>}	O(S[5]N[5,6]C[5]O)	111.5300	0.194	2	111.2705	0.195	4	111.2705	0.195	4	111.2050	3.534	34	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	3:4:1:1:	4:4:1:1:	4:	N[5,6]-3:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[3x5,6]HH)(O)2	C[5](C[3x5,6]C[5,5,6,6]C[5,5]C[5,6])(S[5]N[5,6]OO)(H)2	O(S[5]N[5,6]C[5]O)	S[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[3x5,6]HH)(O)2{1|O<2>,2|H<1>,4|C<4>}	C[5](C[3x5,6]C[5,5,6,6]C[5,5]C[5,6])(S[5]N[5,6]OO)(H)2{1|O<2>,2|H<1>,6|C<4>}	O(S[5]N[5,6]C[5]O)	111.0110	0.528	2	111.2705	0.195	4	111.2705	0.195	4	111.2050	3.534	34	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	3:4:1:1:	4:4:1:1:	4:	N[5,6]-3:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)2	C[5](C[5]C[5,6]HH)(S[5]N[5,6]OO)(H)2	O(S[5]N[5,6]C[5]O)	S[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)2{1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]HH)(S[5]N[5,6]OO)(H)2{1|C<3>,2|C<4>}	O(S[5]N[5,6]C[5]O)	111.6735	3.881	4	111.6735	15.058	4	111.6735	15.058	4	111.2050	3.534	34	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	3:4:1:1:	4:4:1:1:	4:	N[5]-3:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](N[5]C[5,5,6]C[5a])(C[5]C[3x5,6]HH)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	O(S[5]C[5]N[5]O)	S[5](N[5]C[5,5,6]C[5a])(C[5]C[3x5,6]HH)(O)2{1|C<3>,1|H<1>,1|N<2>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	O(S[5]C[5]N[5]O)	111.2458	3.002	4	111.2458	9.011	4	111.3058	7.596	6	111.2050	3.534	34	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	3:4:1:1:	4:4:1:1:	4:	N[5]-3:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](N[5]C[5,5,6]C[6])(C[5]C[3x5,6]HH)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	O(S[5]C[5]N[5]O)	S[5](N[5]C[5,5,6]C[6])(C[5]C[3x5,6]HH)(O)2{1|O<2>,2|H<1>,4|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{3|H<1>,6|C<4>}	O(S[5]C[5]N[5]O)	111.4260	3.302	2	111.4260	10.904	2	111.3058	7.596	6	111.2050	3.534	34	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	3:4:1:1:	4:4:4:1:	4:	C[5,6a]-3:C[5]-4:O-1:O-1:	S[5]-4:S[5]-4:C-4:F-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CF)(O)2	C[5](S[5]C[5,6a]OO)2(CC[6a]HO)(F)	O(S[5]C[5,6a]C[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CF)(O)2{1|H<1>,2|C<3>,2|O<1>}	C[5](S[5]C[5,6a]OO)2(CC[6a]HO)(F){2|C<3>}	O(S[5]C[5,6a]C[5]O)	108.3483	1.615	4	108.3483	2.609	4	108.3483	2.609	4	108.3483	2.609	4	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:2:1:1:	4:4:1:1:	4:	C[5]-4:N[5]-2:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6])(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6])(O)2{3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{2|H<1>,5|C<4>}	O(S[5]C[5]N[5]O)	111.6172	0.735	4	111.6172	0.540	4	111.6172	0.540	4	112.0583	3.892	16	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:2:1:1:	4:4:1:1:	4:	C[5]-4:O[5]-2:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(O[5]C[5,5,6])(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]O[5]OO)(H)2	O(S[5]C[5]O[5]O)	S[5](C[5]C[3x5,6]HH)(O[5]C[5,5,6])(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]O[5]OO)(H)2{3|H<1>,5|C<4>}	O(S[5]C[5]O[5]O)	111.8155	2.959	2	111.8155	8.757	2	111.8155	8.757	2	112.0583	3.892	16	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:2:1:1:	4:4:1:1:	4:	C[5]-4:O[5]-2:O-1:O-1:	C[3x5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[3x5]HH)(O[5]C[3x5])(O)2	C[5](C[3x5]C[3x5]N[5,5]O[5])(S[5]O[5]OO)(H)2	O(S[5]C[5]O[5]O)	S[5](C[5]C[3x5]HH)(O[5]C[3x5])(O)2{1|N<3>,1|O<2>,2|C<4>}	C[5](C[3x5]C[3x5]N[5,5]O[5])(S[5]O[5]OO)(H)2{1|C<3>,4|C<4>}	O(S[5]C[5]O[5]O)	112.2545	3.639	2	112.2545	13.246	2	112.2545	13.246	2	112.0583	3.892	16	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:2:1:1:	4:4:1:1:	4:	C[5]-4:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]HH)(O[5]C[5])(O)2	C[5](C[5]C[5]HH)(S[5]O[5]OO)(H)2	O(S[5]C[5]O[5]O)	S[5](C[5]C[5]HH)(O[5]C[5])(O)2{4|H<1>}	C[5](C[5]C[5]HH)(S[5]O[5]OO)(H)2{2|H<1>}	O(S[5]C[5]O[5]O)	112.2904	2.183	8	112.2904	4.765	8	112.2904	4.765	8	112.0583	3.892	16	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:2:4:1:	4:4:1:1:	4:	C[5]-4:N[5]-2:C-4:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]HH)(N[5]C[5])(CCHH)(O)	C[5](C[5]C[5]CH)(S[5]N[5]CO)(H)2	O(S[5]C[5]N[5]C)	S[5](C[5]C[5]HH)(N[5]C[5])(CCHH)(O){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(S[5]N[5]CO)(H)2{1|O<1>}	O(S[5]C[5]N[5]C)	113.4390	0.000	1	113.4390	0.000	1	113.4390	0.000	1	113.4390	0.000	1	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:3:1:1:	3:4:3:1:	4:	C[5]-4:C[5]-3:O-1:O-1:	C[6a]-3:S[5]-4:C[5]-3:H-1:	S[5]-4:	S[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O)2	C[5](C[6a]C[6a]2)(S[5]C[5]OO)(C[5]C[5]C)(H)	O(S[5]C[5]2O)	S[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O)2{1|C<4>,1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(S[5]C[5]OO)(C[5]C[5]C)(H){3|C<3>,3|H<1>}	O(S[5]C[5]2O)	109.2075	0.054	2	109.2075	0.003	2	109.2075	0.003	2	109.2075	0.003	2	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:3:1:1:	4:3:4:1:	4:	C[5]-4:C[5]-3:O-1:O-1:	C[5,6,6]-4:C[6a]-3:S[5]-4:H-1:	S[5]-4:	S[5](C[5]C[5,6,6]C[6a]H)(C[5]C[5,6,6]H)(O)2	C[5](C[5,6,6]C[5,6,6]C[6,6]H)(C[6a]C[6a]2)(S[5]C[5]OO)(H)	O(S[5]C[5]2O)	S[5](C[5]C[5,6,6]C[6a]H)(C[5]C[5,6,6]H)(O)2{1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6,6]C[5,6,6]C[6,6]H)(C[6a]C[6a]2)(S[5]C[5]OO)(H){2|C<3>,2|C<4>,2|O<2>,3|H<1>}	O(S[5]C[5]2O)	110.8303	1.290	4	110.8303	1.665	4	110.8303	1.665	4	110.8303	1.665	4	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:3:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]HH)(C[5]C[5]Br)(O)2	C[5](C[5]C[5]HN)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5]HH)(C[5]C[5]Br)(O)2{1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]C[5]HN)(S[5]C[5]OO)(H)2{1|Br<1>,1|C<4>}	O(S[5]C[5]2O)	111.7970	0.786	2	111.7970	0.618	2	110.8264	1.294	8	111.3399	1.641	166	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:3:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]HH)(C[5]C[5]C)(O)2	C[5](C[5]C[5]CH)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5]HH)(C[5]C[5]C)(O)2{2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(S[5]C[5]OO)(H)2{1|H<1>,2|C<3>}	O(S[5]C[5]2O)	110.2635	2.047	2	110.2635	4.191	2	110.8264	1.294	8	111.3399	1.641	166	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:3:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]HH)(C[5]C[5]H)(O)2	C[5](C[5]C[5]HO)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5]HH)(C[5]C[5]H)(O)2{1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(S[5]C[5]OO)(H)2{2|H<1>}	O(S[5]C[5]2O)	110.6225	0.722	4	110.6225	0.522	4	110.8264	1.294	8	111.3399	1.641	166	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:3:1:1:	4:4:1:1:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|C<3>,1|H<1>,2|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,2|H<1>,5|C<4>}	O(S[5]C[5]N[5]O)	111.1260	2.386	2	111.3730	1.304	136	111.3801	1.511	144	111.3399	1.641	166	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:3:1:1:	4:4:1:1:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|C<3>,3|H<1>,5|C<4>}	O(S[5]C[5]N[5]O)	111.3767	1.131	134	111.3730	1.304	136	111.3801	1.511	144	111.3399	1.641	166	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:3:1:1:	4:4:1:1:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]S)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]S)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{1|S<2>,3|H<1>,5|C<4>}	O(S[5]C[5]N[5]O)	111.5007	2.388	8	111.5007	5.704	8	111.3801	1.511	144	111.3399	1.641	166	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:3:1:1:	4:4:1:1:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O)2	C[5](C[5,5]C[5,5]C[5]H)(S[5]N[5]OO)(H)2	O(S[5]C[5]N[5]O)	S[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O)2{1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(S[5]N[5]OO)(H)2{3|C<3>,3|H<1>}	O(S[5]C[5]N[5]O)	111.5074	0.564	8	111.5074	0.318	8	111.2398	3.613	12	111.3399	1.641	166	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:3:1:1:	4:4:1:1:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O)2	C[5](C[5,5]C[5,5]C[5]H)(S[5]N[5]OO)(H)2	O(S[5]C[5]N[5]O)	S[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O)2{1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(S[5]N[5]OO)(H)2{3|C<3>,3|H<1>}	O(S[5]C[5]N[5]O)	110.7045	3.454	4	110.7045	11.932	4	111.2398	3.613	12	111.3399	1.641	166	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:3:1:1:	4:4:1:1:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]HH)(N[5]C[5]C)(O)2	C[5](C[5]C[5]HH)(S[5]N[5]OO)(H)2	O(S[5]C[5]N[5]O)	S[5](C[5]C[5]HH)(N[5]C[5]C)(O)2{1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(S[5]N[5]OO)(H)2{1|C<3>,1|C<4>,1|H<1>}	O(S[5]C[5]N[5]O)	111.0980	1.838	2	111.0980	3.380	2	111.0980	3.380	2	111.3399	1.641	166	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:3:1:1:	4:4:4:1:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[3x5,6]-4:S[5]-4:C-4:H-1:	S[5]-4:	S[5](C[5]C[3x5,6]CH)(N[5]C[5,5,6]C)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(CH3)(H)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]CH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(CH3)(H){1|C<3>,3|H<1>,5|C<4>}	O(S[5]C[5]N[5]O)	111.4945	0.258	2	111.4945	0.067	2	111.4945	0.067	2	111.2440	5.881	6	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:3:1:1:	4:4:4:1:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:H-1:	S[5]-4:	S[5](C[5]C[5]CH)(N[5]C[5]C)(O)2	C[5](C[5]C[5]HH)(S[5]N[5]OO)(CC[3]HH)(H)	O(S[5]C[5]N[5]O)	S[5](C[5]C[5]CH)(N[5]C[5]C)(O)2{4|H<1>}	C[5](C[5]C[5]HH)(S[5]N[5]OO)(CC[3]HH)(H){1|C<4>,2|H<1>}	O(S[5]C[5]N[5]O)	111.1635	4.402	2	111.1635	19.375	2	111.1188	9.717	4	111.2440	5.881	6	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:3:1:1:	4:4:4:1:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:H-1:	S[5]-4:	S[5](C[5]C[5]CH)(N[5]N[5]C)(O)2	C[5](C[5]N[5]HH)(S[5]N[5]OO)(CCHH)(H)	O(S[5]C[5]N[5]O)	S[5](C[5]C[5]CH)(N[5]N[5]C)(O)2{3|H<1>}	C[5](C[5]N[5]HH)(S[5]N[5]OO)(CCHH)(H){1|C<3>,1|H<1>}	O(S[5]C[5]N[5]O)	111.0740	3.125	2	111.0740	9.768	2	111.1188	9.717	4	111.2440	5.881	6	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	3:3:4:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5,6a]-3:C[6a]-3:S[5]-4:H-1:	S[5]-4:	S[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(S[5]C[5]OO)(H)	O(S[5]C[5]2O)	S[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(O)2{4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(S[5]C[5]OO)(H){4|C<3>,5|H<1>}	O(S[5]C[5]2O)	110.0650	1.977	2	110.0650	3.909	2	110.0650	3.909	2	109.9557	2.824	4	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	3:3:4:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	N[5]-3:C[6a]-3:S[5]-4:H-1:	S[5]-4:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(O)2	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5]OO)(H)	O(S[5]C[5]2O)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(O)2{1|C<4>,1|O<1>,2|C<3>}	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5]OO)(H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	O(S[5]C[5]2O)	109.8465	2.125	2	109.8465	4.515	2	109.8465	4.515	2	109.9557	2.824	4	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	3:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5,5a]-3:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(O)2	C[5](C[5,5a]N[5,5a]C[5a])(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(O)2{1|C<3>,1|N<2>}	C[5](C[5,5a]N[5,5a]C[5a])(S[5]C[5]OO)(H)2{1|N<2>,2|C<3>,2|H<1>}	O(S[5]C[5]2O)	110.3825	2.678	2	110.3825	7.171	2	110.0069	3.254	10	110.1308	2.648	42	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	3:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5,5a]-3:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5,5a]HH)2(O)2	C[5](C[5,5a]C[5,5a]C[5a])(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5,5a]HH)2(O)2{2|C<3>}	C[5](C[5,5a]C[5,5a]C[5a])(S[5]C[5]OO)(H)2{1|O<2>,2|C<3>,2|H<1>}	O(S[5]C[5]2O)	109.9130	1.763	8	109.9130	3.109	8	110.0069	3.254	10	110.1308	2.648	42	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	3:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5,6]-3:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5,6]HH)2(O)2	C[5](C[5,6]C[5,6]C[6])(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5,6]HH)2(O)2{2|C<4>}	C[5](C[5,6]C[5,6]C[6])(S[5]C[5]OO)(H)2{1|C<3>,1|C<4>,4|H<1>}	O(S[5]C[5]2O)	110.2955	1.436	4	110.2955	2.061	4	110.2955	2.061	4	110.1308	2.648	42	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	3:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5,6a]-3:S[5]-4:F-1:H-1:	S[5]-4:	S[5](C[5]C[5,6a]FH)(C[5]C[5,6a]HH)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(F)(H)	O(S[5]C[5]2O)	S[5](C[5]C[5,6a]FH)(C[5]C[5,6a]HH)(O)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(F)(H){2|C<3>,3|H<1>}	O(S[5]C[5]2O)	109.2175	2.050	2	109.2175	4.202	2	109.2175	4.202	2	110.1308	2.648	42	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	3:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5,6a]-3:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(O)2{4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2{2|H<1>,3|C<3>}	O(S[5]C[5]2O)	110.8060	3.041	2	110.8060	9.245	2	110.3954	2.771	20	110.1308	2.648	42	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	3:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5,6a]-3:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5,6a]FH)(C[5]C[5,6a]HH)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5,6a]FH)(C[5]C[5,6a]HH)(O)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2{1|F<1>,2|C<3>,2|H<1>}	O(S[5]C[5]2O)	111.0535	2.637	2	111.0535	6.953	2	110.3954	2.771	20	110.1308	2.648	42	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	3:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5,6a]-3:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5,6a]HH)2(O)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5,6a]HH)2(O)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2{2|C<3>,3|H<1>}	O(S[5]C[5]2O)	110.3829	1.734	8	110.2618	2.331	16	110.3954	2.771	20	110.1308	2.648	42	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	3:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5,6a]-3:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5,6a]HH)2(O)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5,6a]HH)2(O)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]OO)(H)2{2|H<1>,3|C<3>}	O(S[5]C[5]2O)	110.1406	1.398	8	110.2618	2.331	16	110.3954	2.771	20	110.1308	2.648	42	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	3:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	N[5,5a]-3:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(O)2	C[5](N[5,5a]C[5,5a]N[5a])(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(O)2{1|C<3>,1|N<2>}	C[5](N[5,5a]C[5,5a]N[5a])(S[5]C[5]OO)(H)2{2|C<3>,2|H<1>}	O(S[5]C[5]2O)	109.8835	2.727	2	109.8835	7.438	2	109.8835	7.438	2	110.1308	2.648	42	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	3:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	N[5,6]-3:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(O)2	C[5](N[5,6]C[5,6]C[6])(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(O)2{1|N<2>,2|C<3>}	C[5](N[5,6]C[5,6]C[6])(S[5]C[5]OO)(H)2{1|N<2>,1|O<1>,2|C<3>,2|H<1>}	O(S[5]C[5]2O)	109.1950	1.577	2	109.5335	1.311	4	109.5335	1.311	4	110.1308	2.648	42	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	3:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	N[5,6]-3:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(O)2	C[5](N[5,6]C[5,6]C[6])(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(O)2{1|N<3>,2|C<3>}	C[5](N[5,6]C[5,6]C[6])(S[5]C[5]OO)(H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(S[5]C[5]2O)	109.8720	0.994	2	109.5335	1.311	4	109.5335	1.311	4	110.1308	2.648	42	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	3:4:4:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[6a]-3:C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(O)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(S[5]C[5]OO)(H)	O(S[5]C[5]2O)	S[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(O)2{2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(S[5]C[5]OO)(H){2|C<3>,6|H<1>}	O(S[5]C[5]2O)	110.5920	0.253	2	110.5920	0.064	2	110.5920	0.064	2	110.3010	13.289	6	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	3:4:4:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	N[5,5]-3:S[5]-4:C-4:H-1:	S[5]-4:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(O)2	C[5](N[5,5]C[5,5]C[5])(S[5]C[5]OO)(CC3)(H)	O(S[5]C[5]2O)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(O)2{1|C<4>,2|C<3>}	C[5](N[5,5]C[5,5]C[5])(S[5]C[5]OO)(CC3)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(S[5]C[5]2O)	110.0640	5.404	2	110.1555	22.043	4	110.1555	22.043	4	110.3010	13.289	6	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	3:4:4:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	N[5,5]-3:S[5]-4:C-4:H-1:	S[5]-4:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(O)2	C[5](N[5,5]C[5,5]C[5])(S[5]C[5]OO)(CC3)(H)	O(S[5]C[5]2O)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(O)2{3|C<3>}	C[5](N[5,5]C[5,5]C[5])(S[5]C[5]OO)(CC3)(H){1|O<1>,2|H<1>,3|C<3>}	O(S[5]C[5]2O)	110.2470	6.074	2	110.1555	22.043	4	110.1555	22.043	4	110.3010	13.289	6	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:3:1:1:	4:	C[5,6]-4:C[5]-4:O-1:O-1:	S[5]-4:C[5]-3:H-1:H-1:	S[5]-4:	S[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(O)2	C[5](S[5]C[5,6]OO)(C[5]C[5]C)(H)2	O(S[5]C[5,6]C[5]O)	S[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(O)2{2|C<4>,3|C<3>,3|H<1>}	C[5](S[5]C[5,6]OO)(C[5]C[5]C)(H)2{1|H<1>,2|C<4>}	O(S[5]C[5,6]C[5]O)	109.6225	2.500	2	109.6225	6.248	2	109.6225	6.248	2	110.4363	2.927	16	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:3:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	S[5]-4:C[5]-3:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]HH)2(O)2	C[5](S[5]C[5]OO)(C[5]C[5]C)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5]HH)2(O)2{2|C<4>}	C[5](S[5]C[5]OO)(C[5]C[5]C)(H)2{1|C<4>,2|H<1>}	O(S[5]C[5]2O)	110.4570	1.575	12	110.4570	2.480	12	110.5526	2.781	14	110.4363	2.927	16	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:3:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	S[5]-4:C[5]-3:H-1:H-1:	S[5]-4:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(O)2	C[5](S[5]C[5]OO)(C[5]N[5]O)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(O)2{1|C<4>,1|O<1>,2|C<3>}	C[5](S[5]C[5]OO)(C[5]N[5]O)(H)2{1|C<3>,1|C<4>,1|H<1>}	O(S[5]C[5]2O)	111.1260	2.845	2	111.1260	8.096	2	110.5526	2.781	14	110.4363	2.927	16	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5,5,6]-4:C[5]-4:O-1:O-1:	S[5]-4:C[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]HH)(O)2	C[5](S[5]C[5,5,6]OO)(C[5]C[5]HH)(H)2	O(S[5]C[5,5,6]C[5]O)	S[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]HH)(O)2{5|C<4>,5|H<1>}	C[5](S[5]C[5,5,6]OO)(C[5]C[5]HH)(H)2{1|H<1>,3|C<4>}	O(S[5]C[5,5,6]C[5]O)	109.3180	3.138	2	109.3180	9.848	2	109.3180	9.848	2	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5,5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2	C[5](C[5]C[5,5]CH)(S[5]C[5,5]OO)(H)2	O(S[5]C[5,5]C[5]O)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2{1|N<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,5]CH)(S[5]C[5,5]OO)(H)2{2|C<4>,2|H<1>}	O(S[5]C[5,5]C[5]O)	110.6060	2.134	2	110.6060	4.554	2	110.3124	3.115	10	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5,5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2	C[5](C[5]C[5,5]HH)(S[5]C[5,5]OO)(H)2	O(S[5]C[5,5]C[5]O)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2{1|N<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,5]HH)(S[5]C[5,5]OO)(H)2{2|C<4>,2|H<1>}	O(S[5]C[5,5]C[5]O)	110.4460	1.165	2	110.4460	1.358	2	110.3124	3.115	10	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5,5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2	C[5](C[5]C[5,5]HN)(S[5]C[5,5]OO)(H)2	O(S[5]C[5,5]C[5]O)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2{1|C<4>,2|N<3>,4|H<1>}	C[5](C[5]C[5,5]HN)(S[5]C[5,5]OO)(H)2{2|C<4>,2|H<1>}	O(S[5]C[5,5]C[5]O)	110.8880	3.866	2	110.8880	14.950	2	110.3124	3.115	10	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5,5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2	C[5](C[5]C[5,5]HO)(S[5]C[5,5]OO)(H)2	O(S[5]C[5,5]C[5]O)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(O)2{1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[5](C[5]C[5,5]HO)(S[5]C[5,5]OO)(H)2{2|C<4>,2|H<1>}	O(S[5]C[5,5]C[5]O)	109.8110	1.328	4	109.8110	1.765	4	110.3124	3.115	10	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(O)2	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2	O(S[5]C[5,6]C[5]O)	S[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(O)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5](C[5]C[5,6]HH)(S[5]C[5,6]OO)(H)2{1|C<3>,1|C<4>,2|H<1>}	O(S[5]C[5,6]C[5]O)	110.5460	0.013	2	110.5460	0.000	2	111.0623	3.496	4	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(O)2	C[5](C[5]N[5,6]CH)(S[5]C[5,6]OO)(H)2	O(S[5]C[5,6]C[5]O)	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(O)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]N[5,6]CH)(S[5]C[5,6]OO)(H)2{1|C<3>,1|C<4>,1|H<1>}	O(S[5]C[5,6]C[5]O)	111.5785	3.070	2	111.5785	9.422	2	111.0623	3.496	4	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(O)2{1|Br<1>,1|C<3>,1|C<4>,1|O<2>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5]OO)(H)2{1|Br<1>,1|C<3>,2|C<4>,3|H<1>}	O(S[5]C[5]2O)	110.0915	0.698	2	109.9733	0.960	4	109.9733	0.960	4	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(O)2	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(O)2{1|Cl<1>,1|C<3>,1|C<4>,1|O<2>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5]OO)(H)2{1|Cl<1>,1|C<3>,2|C<4>,3|H<1>}	O(S[5]C[5]2O)	109.8550	1.529	2	109.9733	0.960	4	109.9733	0.960	4	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[4,5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[4,5]HH)2(O)2	C[5](C[4,5]C[4,5]2H)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[4,5]HH)2(O)2{2|C<4>,2|H<1>}	C[5](C[4,5]C[4,5]2H)(S[5]C[5]OO)(H)2{2|C<4>,4|H<1>}	O(S[5]C[5]2O)	110.6015	1.882	4	110.6015	3.541	4	110.6425	2.652	11	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[4,5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[4,5]HH)2(O)2	C[5](C[4,5]C[4,5]C[4]H)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[4,5]HH)2(O)2{2|C<4>,2|H<1>}	C[5](C[4,5]C[4,5]C[4]H)(S[5]C[5]OO)(H)2{1|C<3>,1|C<4>,4|H<1>}	O(S[5]C[5]2O)	110.6660	1.627	7	110.6660	2.647	7	110.6425	2.652	11	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5,5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(O)2	C[5](C[5,5,6]C[3x5,6]C[5,6]Br)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(O)2{1|Br<1>,1|C<3>,1|C<4>,1|O<2>}	C[5](C[5,5,6]C[3x5,6]C[5,6]Br)(S[5]C[5]OO)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O(S[5]C[5]2O)	109.8705	0.146	2	109.8705	0.021	2	110.0425	0.047	4	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5,5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(O)2	C[5](C[5,5,6]C[3x5,6]C[5,6]Cl)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(O)2{1|Cl<1>,1|C<3>,1|C<4>,1|O<2>}	C[5](C[5,5,6]C[3x5,6]C[5,6]Cl)(S[5]C[5]OO)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	O(S[5]C[5]2O)	110.2145	0.008	2	110.2145	0.000	2	110.0425	0.047	4	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(O)2	C[5](C[5,5]N[5,5]C[5]C)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(O)2{1|C<4>,2|C<3>}	C[5](C[5,5]N[5,5]C[5]C)(S[5]C[5]OO)(H)2{2|C<3>,2|C<4>,2|H<1>}	O(S[5]C[5]2O)	109.6640	3.111	2	109.7417	6.326	4	109.7417	6.326	4	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(O)2	C[5](C[5,5]N[5,5]C[5]C)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(O)2{3|C<3>}	C[5](C[5,5]N[5,5]C[5]C)(S[5]C[5]OO)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(S[5]C[5]2O)	109.8195	3.046	2	109.7417	6.326	4	109.7417	6.326	4	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(O)2	C[5](C[5,6]N[5,6]N[6]C)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(O)2{1|N<2>,2|C<3>}	C[5](C[5,6]N[5,6]N[6]C)(S[5]C[5]OO)(H)2{1|C<3>,1|N<2>,2|H<1>}	O(S[5]C[5]2O)	109.9415	3.289	2	110.3880	6.428	4	110.3880	6.428	4	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5,6]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(O)2	C[5](C[5,6]N[5,6]N[6]C)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)(O)2{1|N<3>,2|C<3>}	C[5](C[5,6]N[5,6]N[6]C)(S[5]C[5]OO)(H)2{1|C<3>,1|N<2>,3|H<1>}	O(S[5]C[5]2O)	110.8345	2.770	2	110.3880	6.428	4	110.3880	6.428	4	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]CF)(C[5]C[5]HH)(O)2	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5]CF)(C[5]C[5]HH)(O)2{1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2{1|F<1>,1|H<1>,2|C<3>}	O(S[5]C[5]2O)	111.3785	0.576	2	111.3785	0.332	2	110.1401	1.442	61	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]CH)(C[5]C[5]HH)(O)2	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5]CH)(C[5]C[5]HH)(O)2{1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2{2|C<3>,2|H<1>}	O(S[5]C[5]2O)	110.5100	1.198	4	110.3105	1.426	6	110.1401	1.442	61	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]CH)(C[5]C[5]HH)(O)2	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5]CH)(C[5]C[5]HH)(O)2{4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2{1|C<4>,3|H<1>}	O(S[5]C[5]2O)	109.9115	1.532	2	110.3105	1.426	6	110.1401	1.442	61	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]HH)(C[5]S[5]CH)(O)2	C[5](C[5]S[5]HH)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5]HH)(C[5]S[5]CH)(O)2{2|H<1>,2|O<1>}	C[5](C[5]S[5]HH)(S[5]C[5]OO)(H)2{1|C<4>,1|H<1>,2|O<1>}	O(S[5]C[5]2O)	109.7232	0.955	8	109.7232	0.913	8	110.1401	1.442	61	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]HH)2(O)2	C[5](C[5]C[5]CH)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5]HH)2(O)2{1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(S[5]C[5]OO)(H)2{1|O<2>,3|H<1>}	O(S[5]C[5]2O)	109.7860	1.214	4	109.7860	1.473	4	110.1401	1.442	61	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]HH)2(O)2	C[5](C[5]C[5]ClH)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5]HH)2(O)2{1|Cl<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5]ClH)(S[5]C[5]OO)(H)2{1|O<2>,3|H<1>}	O(S[5]C[5]2O)	110.0935	1.032	4	110.0935	1.064	4	110.1401	1.442	61	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]HH)2(O)2	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5]HH)2(O)2{1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2{1|C<3>,3|H<1>}	O(S[5]C[5]2O)	110.3275	1.708	4	110.1637	1.998	23	110.1401	1.442	61	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]HH)2(O)2	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5]HH)2(O)2{4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2{4|H<1>}	O(S[5]C[5]2O)	110.1293	1.396	19	110.1637	1.998	23	110.1401	1.442	61	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]HH)2(O)2	C[5](C[5]C[5]HO)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5]HH)2(O)2{1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(S[5]C[5]OO)(H)2{1|C<3>,3|H<1>}	O(S[5]C[5]2O)	110.0825	0.586	4	110.2475	0.608	8	110.1401	1.442	61	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]HH)2(O)2	C[5](C[5]C[5]HO)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5]HH)2(O)2{1|Cl<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(S[5]C[5]OO)(H)2{1|Cl<1>,3|H<1>}	O(S[5]C[5]2O)	110.4125	1.002	4	110.2475	0.608	8	110.1401	1.442	61	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]HH)2(O)2	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[5]HH)2(O)2{1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(H)2{2|C<3>,4|H<1>}	O(S[5]C[5]2O)	110.5615	1.146	4	110.5615	1.314	4	110.1401	1.442	61	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(O)2	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2	O(S[5]C[5]2O)	S[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(O)2{2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5]OO)(H)2{1|C<3>,3|H<1>}	O(S[5]C[5]2O)	109.3145	2.361	2	109.3145	5.574	2	110.1401	1.442	61	110.2135	2.048	104	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:2:1:	4:	C[4,5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:O-2:H-1:	S[5]-4:	S[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HO)(O)2	C[5](C[5]C[4,5]CC)(S[5]C[4,5]OO)(OC)(H)	O(S[5]C[4,5]C[5]O)	S[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HO)(O)2{1|O<2>,2|C<3>,3|C<4>}	C[5](C[5]C[4,5]CC)(S[5]C[4,5]OO)(OC)(H){1|C<3>,1|C<4>,2|O<2>}	O(S[5]C[4,5]C[5]O)	111.0510	1.655	2	111.0510	2.738	2	111.0510	2.738	2	111.0510	2.738	2	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:3:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:C-3:F-1:	S[5]-4:	S[5](C[5]C[5]CF)(C[5]C[5]HH)(O)2	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(F)	O(S[5]C[5]2O)	S[5](C[5]C[5]CF)(C[5]C[5]HH)(O)2{1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(F){2|C<3>,4|H<1>}	O(S[5]C[5]2O)	108.2190	0.127	2	108.2190	0.016	2	108.2190	0.016	2	109.0423	3.314	6	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:3:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:C-3:H-1:	S[5]-4:	S[5](C[5]C[5]CH)(C[5]C[5]HH)(O)2	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(H)	O(S[5]C[5]2O)	S[5](C[5]C[5]CH)(C[5]C[5]HH)(O)2{1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(H){2|C<3>,4|H<1>}	O(S[5]C[5]2O)	109.4540	2.200	4	109.4540	4.840	4	109.4540	4.840	4	109.0423	3.314	6	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:4:1:	4:	C[5,5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:C-4:H-1:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(O)2	C[5](C[5]C[5,5]HH)(S[5]C[5,5]OO)(CC[6a]HH)(H)	O(S[5]C[5,5]C[5]O)	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(O)2{3|C<4>,4|H<1>}	C[5](C[5]C[5,5]HH)(S[5]C[5,5]OO)(CC[6a]HH)(H){2|C<4>,2|H<1>}	O(S[5]C[5,5]C[5]O)	109.8395	1.812	2	109.8395	3.284	2	109.8395	3.284	2	109.6298	2.865	16	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:4:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-4:H-1:	S[5]-4:	S[5](C[5]C[5,5,6]CH)2(O)2	C[5](C[5,5,6]C[5,5,6]2H)(S[5]C[5]OO)(CCHH)(H)	O(S[5]C[5]2O)	S[5](C[5]C[5,5,6]CH)2(O)2{2|C<4>,2|H<1>}	C[5](C[5,5,6]C[5,5,6]2H)(S[5]C[5]OO)(CCHH)(H){1|C<3>,3|C<4>,3|H<1>}	O(S[5]C[5]2O)	110.5577	1.626	4	110.5577	2.644	4	110.5577	2.644	4	109.6298	2.865	16	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:4:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:C-4:H-1:	S[5]-4:	S[5](C[5]C[5]CH)(C[5]C[5]HH)(O)2	C[5](C[5]C[5]HH)(S[5]C[5]OO)(CC[6a]2F)(H)	O(S[5]C[5]2O)	S[5](C[5]C[5]CH)(C[5]C[5]HH)(O)2{4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5]OO)(CC[6a]2F)(H){4|H<1>}	O(S[5]C[5]2O)	110.4195	3.604	2	110.4195	12.990	2	110.4195	12.990	2	109.6298	2.865	16	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:4:1:	4:	C[5]-4:C[5]-4:O-1:O-1:	S[5]-4:S[5]-4:C-4:H-1:	S[5]-4:	S[5](C[5]C[5]HH)(C[5]S[5]CH)(O)2	C[5](S[5]C[5]OO)2(CHHO)(H)	O(S[5]C[5]2O)	S[5](C[5]C[5]HH)(C[5]S[5]CH)(O)2{2|H<1>,2|O<1>}	C[5](S[5]C[5]OO)2(CHHO)(H){4|H<1>}	O(S[5]C[5]2O)	108.9160	1.190	8	108.9160	1.416	8	108.9160	1.416	8	109.6298	2.865	16	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:4:4:	4:	C[4,5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:C-4:C-4:	S[5]-4:	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CH3)2	O(S[5]C[4,5]C[5]O)	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2{1|Br<1>,2|C<3>,2|H<1>}	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	O(S[5]C[4,5]C[5]O)	109.8510	2.048	2	110.1478	2.059	4	110.0648	4.155	6	110.0648	4.155	6	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:4:4:	4:	C[4,5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:C-4:C-4:	S[5]-4:	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CH3)2	O(S[5]C[4,5]C[5]O)	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2{1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	O(S[5]C[4,5]C[5]O)	110.4445	1.278	2	110.1478	2.059	4	110.0648	4.155	6	110.0648	4.155	6	110.7574	2.834	435	110.8072	2.990	519
959	474	863	0:SP3_SP2_SP3	S[5]	C[5]	O	4:4:1:1:	4:4:4:4:	4:	C[4,5]-4:C[5]-4:O-1:O-1:	C[5]-4:S[5]-4:C-4:C-4:	S[5]-4:	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CN[5a]HH)(CH3)	O(S[5]C[4,5]C[5]O)	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2{2|C<3>,3|H<1>}	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CN[5a]HH)(CH3){1|C<3>,1|C<4>,1|H<1>}	O(S[5]C[4,5]C[5]O)	109.8990	3.810	2	109.8990	14.515	2	110.0648	4.155	6	110.0648	4.155	6	110.7574	2.834	435	110.8072	2.990	519
959	474	960	5:SP3_SP2_SP3	S[5]	C[5,5]	N[5]	4:2:1:1:	4:3:4:3:	4:3:	C[5,5]-4:N[5]-2:O-1:O-1:	C[5,5]-4:C[5]-3:S[5]-4:S-3:	S[5]-4:C[5]-3:	S[5](C[5,5]C[5,5]C[5]S)(N[5]C[5])(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)(SCO)	N[5](S[5]C[5,5]OO)(C[5]C[5,5]N)	S[5](C[5,5]C[5,5]C[5]S)(N[5]C[5])(O)2{1|N<2>,1|N<3>,1|O<2>,2|C<3>}	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]N[5])(S[5]N[5]OO)(SCO){1|N<3>,4|C<3>}	N[5](S[5]C[5,5]OO)(C[5]C[5,5]N){1|O<2>,1|S<3>,2|C<3>}	98.0349	0.859	2	98.0349	0.737	2	98.0349	0.737	2	98.0349	0.737	2	98.0690	0.272	5	98.5388	2.103	8
959	474	960	5:SP3_SP2_SP3	S[5]	C[5,5]	N[5]	4:2:1:1:	4:3:4:4:	4:3:	C[5,5]-4:N[5]-2:O-1:O-1:	C[5,5]-4:C[5]-3:S[5]-4:S-4:	S[5]-4:C[5]-3:	S[5](C[5,5]C[5,5]C[5]S)(N[5]C[5])(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)	N[5](S[5]C[5,5]OO)(C[5]C[5,5]N)	S[5](C[5,5]C[5,5]C[5]S)(N[5]C[5])(O)2{1|N<2>,1|N<3>,1|O<2>,2|C<3>}	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>}	N[5](S[5]C[5,5]OO)(C[5]C[5,5]N){1|O<2>,1|S<4>,2|C<3>}	97.6728	0.000	1	97.6728	0.000	1	97.6728	0.000	1	97.6728	0.000	1	98.0690	0.272	5	98.5388	2.103	8
959	474	960	5:SP3_SP2_SP3	S[5]	C[5,5]	N[5]	4:2:1:1:	4:4:3:1:	4:3:	C[5,5]-4:N[5]-2:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-3:H-1:	S[5]-4:C[5]-3:	S[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(O)2	C[5,5](C[5,5]C[6a]C[5]O[5])(S[5]N[5]OO)(C[5]N[5]C)(H)	N[5](S[5]C[5,5]OO)(C[5]C[5,5]N)	S[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(O)2{1|N<2>,1|N<3>,1|O<2>,2|C<3>}	C[5,5](C[5,5]C[6a]C[5]O[5])(S[5]N[5]OO)(C[5]N[5]C)(H){1|N<3>,2|C<3>}	N[5](S[5]C[5,5]OO)(C[5]C[5,5]N){1|H<1>,1|O<2>,2|C<3>}	98.0954	0.000	1	98.0954	0.000	1	98.0954	0.000	1	98.0954	0.000	1	98.0690	0.272	5	98.5388	2.103	8
959	474	960	5:SP3_SP2_SP3	S[5]	C[5,5]	N[5]	4:2:1:1:	4:4:3:3:	4:3:	C[5,5]-4:N[5]-2:O-1:O-1:	C[5,5]-4:S[5]-4:N[5]-3:S-3:	S[5]-4:C[5]-3:	S[5](C[5,5]C[5,5]N[5]S)(N[5]C[5])(O)2	C[5,5](C[5,5]C[6a]C[5]N[5])(S[5]N[5]OO)(N[5]N[5]H)(SCO)	N[5](S[5]C[5,5]OO)(C[5]C[5,5]N)	S[5](C[5,5]C[5,5]N[5]S)(N[5]C[5])(O)2{1|C<3>,1|H<1>,1|N<3>,2|N<2>}	C[5,5](C[5,5]C[6a]C[5]N[5])(S[5]N[5]OO)(N[5]N[5]H)(SCO){1|N<3>,2|C<3>}	N[5](S[5]C[5,5]OO)(C[5]C[5,5]N){1|C<3>,1|N<2>,1|N<3>,1|S<3>}	98.5073	0.000	1	98.5073	0.000	1	98.5073	0.000	1	98.5073	0.000	1	98.0690	0.272	5	98.5388	2.103	8
959	474	960	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	4:2:1:1:	4:4:1:1:	3:4:	C[5]-4:N[5]-2:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-3:S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6])(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6])(S[5]C[5]OO)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6])(O)2{3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{2|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6])(S[5]C[5]OO){1|Br<1>,3|C<4>,3|H<1>}	97.7038	0.000	1	97.9976	0.173	2	97.9976	0.173	2	97.9976	0.173	2	99.3218	5.346	3	98.5388	2.103	8
959	474	960	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	4:2:1:1:	4:4:1:1:	3:4:	C[5]-4:N[5]-2:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-3:S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6])(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2	N[5](C[5,5,6]C[3x5,6]C[5,6])(S[5]C[5]OO)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6])(O)2{3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)2{2|H<1>,5|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6])(S[5]C[5]OO){3|C<4>,4|H<1>}	98.2915	0.000	1	97.9976	0.173	2	97.9976	0.173	2	97.9976	0.173	2	99.3218	5.346	3	98.5388	2.103	8
959	474	960	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	4:2:4:1:	4:4:1:1:	4:3:	C[5]-4:N[5]-2:C-4:O-1:	C[5]-4:S[5]-4:H-1:H-1:	S[5]-4:C[5]-3:	S[5](C[5]C[5]HH)(N[5]C[5])(CCHH)(O)	C[5](C[5]C[5]CH)(S[5]N[5]CO)(H)2	N[5](S[5]C[5]CO)(C[5]C[5]O)	S[5](C[5]C[5]HH)(N[5]C[5])(CCHH)(O){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]CH)(S[5]N[5]CO)(H)2{1|O<1>}	N[5](S[5]C[5]CO)(C[5]C[5]O){1|C<4>,3|H<1>}	101.9700	0.000	1	101.9700	0.000	1	101.9700	0.000	1	101.9700	0.000	1	99.3218	5.346	3	98.5388	2.103	8
959	474	976	5:SP3_SP3_SP3	S[5]	C[5,5]	O[5]	4:2:1:1:	4:4:4:1:	4:4:	C[5,5]-4:O[5]-2:O-1:O-1:	C[5]-4:C[5,5]-4:S[5]-4:H-1:	C[5]-4:S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(O)2	C[5,5](C[5]C[5a]N[5]H)(C[5,5]C[5]2H)(S[5]O[5]OO)(H)	O[5](C[5]C[5,5]HH)(S[5]C[5,5]OO)	S[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(O)2{1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5,5](C[5]C[5a]N[5]H)(C[5,5]C[5]2H)(S[5]O[5]OO)(H){1|S<2>,2|C<3>,4|H<1>}	O[5](C[5]C[5,5]HH)(S[5]C[5,5]OO){2|C<4>,2|H<1>}	97.0441	0.000	1	97.0441	0.000	1	97.0441	0.000	1	97.0441	0.000	1	97.0441	0.000	1	96.1822	1.954	7
959	474	976	5:SP3_SP3_SP3	S[5]	C[5]	O[5]	4:2:1:1:	4:4:1:1:	4:4:	C[5]-4:O[5]-2:O-1:O-1:	C[3x5,6]-4:S[5]-4:H-1:H-1:	C[5,5,6]-4:S[5]-4:	S[5](C[5]C[3x5,6]HH)(O[5]C[5,5,6])(O)2	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]O[5]OO)(H)2	O[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)	S[5](C[5]C[3x5,6]HH)(O[5]C[5,5,6])(O)2{1|H<1>,3|C<4>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]O[5]OO)(H)2{3|H<1>,5|C<4>}	O[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO){3|C<4>,4|H<1>}	97.6827	0.000	1	97.6827	0.000	1	97.6827	0.000	1	96.0386	2.171	6	96.0386	2.171	6	96.1822	1.954	7
959	474	976	5:SP3_SP3_SP3	S[5]	C[5]	O[5]	4:2:1:1:	4:4:1:1:	4:4:	C[5]-4:O[5]-2:O-1:O-1:	C[3x5]-4:S[5]-4:H-1:H-1:	C[3x5]-4:S[5]-4:	S[5](C[5]C[3x5]HH)(O[5]C[3x5])(O)2	C[5](C[3x5]C[3x5]N[5,5]O[5])(S[5]O[5]OO)(H)2	O[5](C[3x5]C[3x5]C[5,5]2)(S[5]C[5]OO)	S[5](C[5]C[3x5]HH)(O[5]C[3x5])(O)2{1|N<3>,1|O<2>,2|C<4>}	C[5](C[3x5]C[3x5]N[5,5]O[5])(S[5]O[5]OO)(H)2{1|C<3>,4|C<4>}	O[5](C[3x5]C[3x5]C[5,5]2)(S[5]C[5]OO){1|N<3>,2|C<4>,3|O<2>,4|H<1>}	93.6407	0.000	1	93.6407	0.000	1	93.6407	0.000	1	96.0386	2.171	6	96.0386	2.171	6	96.1822	1.954	7
959	474	976	5:SP3_SP3_SP3	S[5]	C[5]	O[5]	4:2:1:1:	4:4:1:1:	4:4:	C[5]-4:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:H-1:H-1:	C[5]-4:S[5]-4:	S[5](C[5]C[5]HH)(O[5]C[5])(O)2	C[5](C[5]C[5]HH)(S[5]O[5]OO)(H)2	O[5](C[5]C[5]HH)(S[5]C[5]OO)	S[5](C[5]C[5]HH)(O[5]C[5])(O)2{4|H<1>}	C[5](C[5]C[5]HH)(S[5]O[5]OO)(H)2{2|H<1>}	O[5](C[5]C[5]HH)(S[5]C[5]OO){4|H<1>}	96.2270	0.868	4	96.2270	0.754	4	96.2270	0.754	4	96.0386	2.171	6	96.0386	2.171	6	96.1822	1.954	7
959	478	727	5:SP3_SP2_SP3	S[5]	C[4,5]	C[5,6a]	3:4:1:1:	4:4:4:4:	3:4:3:	C[5,6a]-3:C[4,5]-4:O-1:O-1:	C[4,5]-4:C[4,5]-4:S[5]-4:C-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2C)(O)2	C[4,5](C[4,5]C[5,6a]C[4,5]H)2(S[5]C[5,6a]OO)(CHHO)	C[5,6a](C[5,6a]C[4,5]C[6a])(S[5]C[4,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2C)(O)2{1|C<4>,3|C<3>,3|H<1>}	C[4,5](C[4,5]C[5,6a]C[4,5]H)2(S[5]C[5,6a]OO)(CHHO){1|C<4>,1|S<4>,4|C<3>}	C[5,6a](C[5,6a]C[4,5]C[6a])(S[5]C[4,5]OO)(C[6a]C[6a]H){1|C<3>,3|C<4>,3|H<1>}	95.2537	0.193	5	95.2537	0.037	5	95.2537	0.037	5	95.2537	0.037	5	95.2537	0.037	5	95.2537	0.037	5
959	478	818	5:SP3_SP2_SP3	S[5]	C[4,5]	C[5]	4:3:1:1:	4:4:3:1:	4:3:1:	C[4,5]-4:C[5]-3:O-1:O-1:	C[4,5]-4:S[5]-4:C[4]-3:F-1:	S[5]-4:C[5]-3:F-1:	S[5](C[4,5]C[4,5]C[4]F)(C[5]C[5]F)(O)2	C[4,5](C[4,5]C[4]C[5]F)(S[5]C[5]OO)(C[4]C[4]H)(F)	C[5](S[5]C[4,5]OO)(C[5]C[4,5]F)(F)	S[5](C[4,5]C[4,5]C[4]F)(C[5]C[5]F)(O)2{1|C<3>,1|H<1>,2|F<1>}	C[4,5](C[4,5]C[4]C[5]F)(S[5]C[5]OO)(C[4]C[4]H)(F){1|C<3>,2|F<1>}	C[5](S[5]C[4,5]OO)(C[5]C[4,5]F)(F){2|C<3>,2|F<1>}	92.4542	0.000	1	92.4542	0.000	1	92.4542	0.000	1	92.4542	0.000	1	92.7915	0.228	2	92.7915	0.228	2
959	478	818	5:SP3_SP2_SP3	S[5]	C[4,5]	C[5]	4:3:1:1:	4:4:4:1:	3:4:1:	C[4,5]-4:C[5]-3:O-1:O-1:	C[4,5,5]-4:C[4,5]-4:S[5]-4:H-1:	C[5]-3:S[5]-4:H-1:	S[5](C[4,5]C[4,5,5]C[4,5]H)(C[5]C[5]H)(O)2	C[4,5](C[4,5,5]C[4,5,5]C[5]2)(C[4,5]C[4,5,5]S[5]H)(S[5]C[5]OO)(H)	C[5](C[5]C[4,5,5]H)(S[5]C[4,5]OO)(H)	S[5](C[4,5]C[4,5,5]C[4,5]H)(C[5]C[5]H)(O)2{1|S<2>,2|C<4>,2|H<1>}	C[4,5](C[4,5,5]C[4,5,5]C[5]2)(C[4,5]C[4,5,5]S[5]H)(S[5]C[5]OO)(H){2|H<1>,3|C<3>,3|C<4>}	C[5](C[5]C[4,5,5]H)(S[5]C[4,5]OO)(H){1|H<1>,3|C<4>}	93.1288	0.000	1	93.1288	0.000	1	93.1288	0.000	1	93.1288	0.000	1	92.7915	0.228	2	92.7915	0.228	2
959	478	863	0:SP3_SP2_SP3	S[5]	C[4,5]	O	3:4:1:1:	4:4:4:4:	4:	C[5,6a]-3:C[4,5]-4:O-1:O-1:	C[4,5]-4:C[4,5]-4:S[5]-4:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2C)(O)2	C[4,5](C[4,5]C[5,6a]C[4,5]H)2(S[5]C[5,6a]OO)(CHHO)	O(S[5]C[5,6a]C[4,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2C)(O)2{1|C<4>,3|C<3>,3|H<1>}	C[4,5](C[4,5]C[5,6a]C[4,5]H)2(S[5]C[5,6a]OO)(CHHO){1|C<4>,1|S<4>,4|C<3>}	O(S[5]C[5,6a]C[4,5]O)	111.5440	2.336	12	111.5440	5.456	12	111.5440	5.456	12	111.5440	5.456	12	110.9695	5.909	24	110.9695	5.909	24
959	478	863	0:SP3_SP2_SP3	S[5]	C[4,5]	O	4:3:1:1:	4:4:3:1:	4:	C[4,5]-4:C[5]-3:O-1:O-1:	C[4,5]-4:S[5]-4:C[4]-3:F-1:	S[5]-4:	S[5](C[4,5]C[4,5]C[4]F)(C[5]C[5]F)(O)2	C[4,5](C[4,5]C[4]C[5]F)(S[5]C[5]OO)(C[4]C[4]H)(F)	O(S[5]C[4,5]C[5]O)	S[5](C[4,5]C[4,5]C[4]F)(C[5]C[5]F)(O)2{1|C<3>,1|H<1>,2|F<1>}	C[4,5](C[4,5]C[4]C[5]F)(S[5]C[5]OO)(C[4]C[4]H)(F){1|C<3>,2|F<1>}	O(S[5]C[4,5]C[5]O)	111.6950	0.355	2	111.6950	0.126	2	111.6950	0.126	2	111.6950	0.126	2	110.9695	5.909	24	110.9695	5.909	24
959	478	863	0:SP3_SP2_SP3	S[5]	C[4,5]	O	4:3:1:1:	4:4:4:1:	4:	C[4,5]-4:C[5]-3:O-1:O-1:	C[4,5,5]-4:C[4,5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[4,5]C[4,5,5]C[4,5]H)(C[5]C[5]H)(O)2	C[4,5](C[4,5,5]C[4,5,5]C[5]2)(C[4,5]C[4,5,5]S[5]H)(S[5]C[5]OO)(H)	O(S[5]C[4,5]C[5]O)	S[5](C[4,5]C[4,5,5]C[4,5]H)(C[5]C[5]H)(O)2{1|S<2>,2|C<4>,2|H<1>}	C[4,5](C[4,5,5]C[4,5,5]C[5]2)(C[4,5]C[4,5,5]S[5]H)(S[5]C[5]OO)(H){2|H<1>,3|C<3>,3|C<4>}	O(S[5]C[4,5]C[5]O)	111.1710	3.531	2	111.1710	12.470	2	111.1710	12.470	2	111.1710	12.470	2	110.9695	5.909	24	110.9695	5.909	24
959	478	863	0:SP3_SP2_SP3	S[5]	C[4,5]	O	4:4:1:1:	3:4:4:1:	4:	C[4,5]-4:C[5]-4:O-1:O-1:	N[4,5]-3:C[4]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]BrH)(S[5]C[5]OO)(H)	O(S[5]C[4,5]C[5]O)	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2{1|Br<1>,2|C<3>,2|H<1>}	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]BrH)(S[5]C[5]OO)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	O(S[5]C[4,5]C[5]O)	110.1480	5.498	2	110.1480	30.233	2	109.8257	9.703	6	109.8257	9.703	6	110.9695	5.909	24	110.9695	5.909	24
959	478	863	0:SP3_SP2_SP3	S[5]	C[4,5]	O	4:4:1:1:	3:4:4:1:	4:	C[4,5]-4:C[5]-4:O-1:O-1:	N[4,5]-3:C[4]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]ClH)(S[5]C[5]OO)(H)	O(S[5]C[4,5]C[5]O)	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2{1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]ClH)(S[5]C[5]OO)(H){1|H<1>,1|O<1>,3|C<4>}	O(S[5]C[4,5]C[5]O)	109.2835	3.528	2	109.2835	12.445	2	109.8257	9.703	6	109.8257	9.703	6	110.9695	5.909	24	110.9695	5.909	24
959	478	863	0:SP3_SP2_SP3	S[5]	C[4,5]	O	4:4:1:1:	3:4:4:1:	4:	C[4,5]-4:C[5]-4:O-1:O-1:	N[4,5]-3:C[4]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]HH)(S[5]C[5]OO)(H)	O(S[5]C[4,5]C[5]O)	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)(O)2{2|C<3>,3|H<1>}	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]HH)(S[5]C[5]OO)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	O(S[5]C[4,5]C[5]O)	110.0455	2.224	2	110.0455	4.946	2	109.8257	9.703	6	109.8257	9.703	6	110.9695	5.909	24	110.9695	5.909	24
959	478	863	0:SP3_SP2_SP3	S[5]	C[4,5]	O	4:4:1:1:	4:3:4:2:	4:	C[4,5]-4:C[5]-4:O-1:O-1:	C[4,5]-4:C[6a]-3:S[5]-4:O[4]-2:	S[5]-4:	S[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HO)(O)2	C[4,5](C[4,5]C[5]O[4]C)(C[6a]C[6a]2)(S[5]C[5]OO)(O[4]O[4])	O(S[5]C[4,5]C[5]O)	S[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HO)(O)2{1|O<2>,2|C<3>,3|C<4>}	C[4,5](C[4,5]C[5]O[4]C)(C[6a]C[6a]2)(S[5]C[5]OO)(O[4]O[4]){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(S[5]C[4,5]C[5]O)	110.0270	0.226	2	110.0270	0.051	2	110.0270	0.051	2	110.0270	0.051	2	110.9695	5.909	24	110.9695	5.909	24
959	490	727	0:SP3_SP2_SP3	S[5]	C	C[5,6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[5,6a]-3:N[5]-2:C-4:O-1:	S[5]-4:F-1:F-1:F-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CF3)(O)	C(S[5]C[5,6a]N[5]O)(F)3	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]CO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CF3)(O){1|H<1>,3|C<3>}	C(S[5]C[5,6a]N[5]O)(F)3	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]CO){2|C<3>,2|H<1>}	103.8440	0.000	1	103.8440	0.000	1	103.4540	0.304	2	105.0963	8.244	3	106.7587	16.550	4	106.7587	16.550	4
959	490	727	0:SP3_SP2_SP3	S[5]	C	C[5,6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[5,6a]-3:N[5]-2:C-4:O-1:	S[5]-4:F-1:F-1:F-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]I[5])(CF3)(O)	C(S[5]C[5,6a]N[5]O)(F)3	C[5,6a](C[5,6a]C[6a]I[5])(C[6a]C[6a]H)(S[5]N[5]CO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]I[5])(CF3)(O){1|H<1>,2|C<3>}	C(S[5]C[5,6a]N[5]O)(F)3	C[5,6a](C[5,6a]C[6a]I[5])(C[6a]C[6a]H)(S[5]N[5]CO){1|C<3>,2|H<1>}	103.0640	0.000	1	103.0640	0.000	1	103.4540	0.304	2	105.0963	8.244	3	106.7587	16.550	4	106.7587	16.550	4
959	490	727	0:SP3_SP2_SP3	S[5]	C	C[5,6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[5,6a]-3:N[5]-2:C-4:O-1:	S[5]-4:H-1:H-1:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CH3)(O)	C(S[5]C[5,6a]N[5]O)(H)3	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]CO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CH3)(O){1|H<1>,1|O<1>,2|C<3>}	C(S[5]C[5,6a]N[5]O)(H)3	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]CO){1|C<3>,1|O<1>,2|H<1>}	108.3810	0.000	1	108.3810	0.000	1	108.3810	0.000	1	105.0963	8.244	3	106.7587	16.550	4	106.7587	16.550	4
959	490	727	0:SP3_SP2_SP3	S[5]	C	C[5,6a]	3:2:4:1:	4:4:4:4:	3:3:4:	C[5,6a]-3:N[5]-2:C-4:O-1:	S[5]-4:C-4:C-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CC3)(O)	C(S[5]C[5,6a]N[5]O)(CH3)3	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]CO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CC3)(O){1|C<4>,1|H<1>,3|C<3>}	C(S[5]C[5,6a]N[5]O)(CH3)3	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]CO){1|C<4>,2|C<3>,2|H<1>}	111.7460	0.000	1	111.7460	0.000	1	111.7460	0.000	1	111.7460	0.000	1	106.7587	16.550	4	106.7587	16.550	4
959	490	863	0:SP3_SP2_SP3	S[5]	C	O	3:2:4:1:	4:1:1:1:	4:	C[5,6a]-3:N[5]-2:C-4:O-1:	S[5]-4:F-1:F-1:F-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CF3)(O)	C(S[5]C[5,6a]N[5]O)(F)3	O(S[5]C[5,6a]N[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CF3)(O){1|H<1>,3|C<3>}	C(S[5]C[5,6a]N[5]O)(F)3	O(S[5]C[5,6a]N[5]C)	102.7390	0.000	1	102.7390	0.000	1	101.9365	1.288	2	104.4593	19.738	3	105.7184	14.463	5	105.7184	14.463	5
959	490	863	0:SP3_SP2_SP3	S[5]	C	O	3:2:4:1:	4:1:1:1:	4:	C[5,6a]-3:N[5]-2:C-4:O-1:	S[5]-4:F-1:F-1:F-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]I[5])(CF3)(O)	C(S[5]C[5,6a]N[5]O)(F)3	O(S[5]C[5,6a]N[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]I[5])(CF3)(O){1|H<1>,2|C<3>}	C(S[5]C[5,6a]N[5]O)(F)3	O(S[5]C[5,6a]N[5]C)	101.1340	0.000	1	101.1340	0.000	1	101.9365	1.288	2	104.4593	19.738	3	105.7184	14.463	5	105.7184	14.463	5
959	490	863	0:SP3_SP2_SP3	S[5]	C	O	3:2:4:1:	4:1:1:1:	4:	C[5,6a]-3:N[5]-2:C-4:O-1:	S[5]-4:H-1:H-1:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CH3)(O)	C(S[5]C[5,6a]N[5]O)(H)3	O(S[5]C[5,6a]N[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CH3)(O){1|H<1>,1|O<1>,2|C<3>}	C(S[5]C[5,6a]N[5]O)(H)3	O(S[5]C[5,6a]N[5]C)	109.5050	0.000	1	109.5050	0.000	1	109.5050	0.000	1	104.4593	19.738	3	105.7184	14.463	5	105.7184	14.463	5
959	490	863	0:SP3_SP2_SP3	S[5]	C	O	3:2:4:1:	4:4:4:4:	4:	C[5,6a]-3:N[5]-2:C-4:O-1:	S[5]-4:C-4:C-4:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CC3)(O)	C(S[5]C[5,6a]N[5]O)(CH3)3	O(S[5]C[5,6a]N[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CC3)(O){1|C<4>,1|H<1>,3|C<3>}	C(S[5]C[5,6a]N[5]O)(CH3)3	O(S[5]C[5,6a]N[5]C)	105.8060	0.000	1	105.8060	0.000	1	105.8060	0.000	1	105.8060	0.000	1	105.7184	14.463	5	105.7184	14.463	5
959	490	863	0:SP3_SP2_SP3	S[5]	C	O	4:2:4:1:	4:4:1:1:	4:	C[5]-4:N[5]-2:C-4:O-1:	S[5]-4:C-4:H-1:H-1:	S[5]-4:	S[5](C[5]C[5]HH)(N[5]C[5])(CCHH)(O)	C(S[5]C[5]N[5]O)(CCHH)(H)2	O(S[5]C[5]N[5]C)	S[5](C[5]C[5]HH)(N[5]C[5])(CCHH)(O){1|C<4>,1|H<1>,1|O<1>}	C(S[5]C[5]N[5]O)(CCHH)(H)2	O(S[5]C[5]N[5]C)	109.4080	0.000	1	109.4080	0.000	1	109.4080	0.000	1	109.4080	0.000	1	105.7184	14.463	5	105.7184	14.463	5
959	490	960	0:SP3_SP2_SP3	S[5]	C	N[5]	3:2:4:1:	4:1:1:1:	4:2:	C[5,6a]-3:N[5]-2:C-4:O-1:	S[5]-4:F-1:F-1:F-1:	S[5]-4:I[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]I[5])(CF3)(O)	C(S[5]C[5,6a]N[5]O)(F)3	N[5](S[5]C[5,6a]CO)(I[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]I[5])(CF3)(O){1|H<1>,2|C<3>}	C(S[5]C[5,6a]N[5]O)(F)3	N[5](S[5]C[5,6a]CO)(I[5]C[5,6a]){2|C<3>}	108.8700	0.000	1	108.8700	0.000	1	108.8700	0.000	1	108.8700	0.000	1	108.7540	0.648	5	108.7540	0.648	5
959	490	960	0:SP3_SP2_SP3	S[5]	C	N[5]	3:2:4:1:	4:1:1:1:	4:3:	C[5,6a]-3:N[5]-2:C-4:O-1:	S[5]-4:F-1:F-1:F-1:	S[5]-4:C[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CF3)(O)	C(S[5]C[5,6a]N[5]O)(F)3	N[5](S[5]C[5,6a]CO)(C[5]C[5,6a]C)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CF3)(O){1|H<1>,3|C<3>}	C(S[5]C[5,6a]N[5]O)(F)3	N[5](S[5]C[5,6a]CO)(C[5]C[5,6a]C){2|C<3>}	107.4840	0.000	1	107.4840	0.000	1	107.4840	0.000	1	108.0805	0.712	2	108.7540	0.648	5	108.7540	0.648	5
959	490	960	0:SP3_SP2_SP3	S[5]	C	N[5]	3:2:4:1:	4:1:1:1:	4:3:	C[5,6a]-3:N[5]-2:C-4:O-1:	S[5]-4:H-1:H-1:H-1:	S[5]-4:C[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CH3)(O)	C(S[5]C[5,6a]N[5]O)(H)3	N[5](S[5]C[5,6a]CO)(C[5]C[5,6a]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CH3)(O){1|H<1>,1|O<1>,2|C<3>}	C(S[5]C[5,6a]N[5]O)(H)3	N[5](S[5]C[5,6a]CO)(C[5]C[5,6a]O){2|C<3>}	108.6770	0.000	1	108.6770	0.000	1	108.6770	0.000	1	108.0805	0.712	2	108.7540	0.648	5	108.7540	0.648	5
959	490	960	0:SP3_SP2_SP3	S[5]	C	N[5]	3:2:4:1:	4:4:4:4:	4:4:	C[5,6a]-3:N[5]-2:C-4:O-1:	S[5]-4:C-4:C-4:C-4:	C[5]-4:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CC3)(O)	C(S[5]C[5,6a]N[5]O)(CH3)3	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]CO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CC3)(O){1|C<4>,1|H<1>,3|C<3>}	C(S[5]C[5,6a]N[5]O)(CH3)3	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]CO){4|C<3>}	109.6860	0.000	1	109.6860	0.000	1	109.6860	0.000	1	109.6860	0.000	1	108.7540	0.648	5	108.7540	0.648	5
959	490	960	0:SP3_SP2_SP3	S[5]	C	N[5]	4:2:4:1:	4:4:1:1:	4:3:	C[5]-4:N[5]-2:C-4:O-1:	S[5]-4:C-4:H-1:H-1:	S[5]-4:C[5]-3:	S[5](C[5]C[5]HH)(N[5]C[5])(CCHH)(O)	C(S[5]C[5]N[5]O)(CCHH)(H)2	N[5](S[5]C[5]CO)(C[5]C[5]O)	S[5](C[5]C[5]HH)(N[5]C[5])(CCHH)(O){1|C<4>,1|H<1>,1|O<1>}	C(S[5]C[5]N[5]O)(CCHH)(H)2	N[5](S[5]C[5]CO)(C[5]C[5]O){1|C<4>,3|H<1>}	109.0530	0.000	1	109.0530	0.000	1	109.0530	0.000	1	109.0530	0.000	1	108.7540	0.648	5	108.7540	0.648	5
959	542	542	5:SP3_SP2_SP2	S[5]	N[5]	N[5]	3:3:1:1:	4:4:1:	4:3:4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:C[5]-3:C-4:	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2	N[5](C[5]C[6a]2C[5])(S[5]N[5]OO)(H)	N[5](S[5]N[5]OO)(C[5]C[5]O)(CH3)	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2{1|O<1>,2|C<3>}	N[5](C[5]C[6a]2C[5])(S[5]N[5]OO)(H){1|C<4>,1|O<1>,4|C<3>}	N[5](S[5]N[5]OO)(C[5]C[5]O)(CH3){1|H<1>,2|C<3>}	94.5345	0.000	1	94.5345	0.000	1	94.8133	0.155	2	94.8133	0.155	2	94.8133	0.155	2	94.8133	0.155	2
959	542	542	5:SP3_SP2_SP2	S[5]	N[5]	N[5]	3:3:1:1:	4:4:1:	4:3:4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:C[5]-3:C-4:	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2	N[5](C[5]C[6a]C[5]C[6])(S[5]N[5]OO)(H)	N[5](S[5]N[5]OO)(C[5]C[5]O)(CH3)	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2{1|O<1>,2|C<3>}	N[5](C[5]C[6a]C[5]C[6])(S[5]N[5]OO)(H){1|C<2>,1|C<4>,1|O<1>,3|C<3>}	N[5](S[5]N[5]OO)(C[5]C[5]O)(CH3){1|H<1>,2|C<3>}	95.0921	0.000	1	95.0921	0.000	1	94.8133	0.155	2	94.8133	0.155	2	94.8133	0.155	2	94.8133	0.155	2
959	542	542	5:SP3_SP2_SP3	S[5]	N[5,5]	N[5]	3:3:1:1:	4:4:3:	4:3:4:	N[5,5]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-3:	S[5]-4:C[5]-3:C-4:	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2	N[5,5](C[5,5]C[6a]C[5]2)(S[5]N[5]OO)(C[5]N[5]H)	N[5](S[5]N[5,5]OO)(C[5]C[5,5]O)(CH3)	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2{1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[5,5](C[5,5]C[6a]C[5]2)(S[5]N[5]OO)(C[5]N[5]H){1|C<4>,1|O<1>,4|C<3>}	N[5](S[5]N[5,5]OO)(C[5]C[5,5]O)(CH3){1|C<4>,2|C<3>}	93.7228	0.000	1	93.7228	0.000	1	93.7228	0.000	1	93.7228	0.000	1	94.7703	0.443	5	94.7072	1.675	9
959	542	542	5:SP3_SP2_SP3	S[5]	N[5,5]	N[5]	3:3:1:1:	4:4:4:	4:4:3:	N[5,5]-3:N[5]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:	C[5]-4:S[5]-4:C-3:	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(S[5]N[5]OO)	N[5](C[5]C[5,5]CH)(S[5]N[5,5]OO)(COO)	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2{1|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(S[5]N[5]OO){3|H<1>,4|C<3>}	N[5](C[5]C[5,5]CH)(S[5]N[5,5]OO)(COO){1|H<1>,2|C<4>}	94.9051	0.386	2	94.9051	0.149	2	95.0322	0.133	4	95.0322	0.133	4	94.7703	0.443	5	94.7072	1.675	9
959	542	542	5:SP3_SP2_SP3	S[5]	N[5,5]	N[5]	3:3:1:1:	4:4:4:	4:4:3:	N[5,5]-3:N[5]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:	C[5]-4:S[5]-4:C-3:	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(S[5]N[5]OO)	N[5](C[5]C[5,5]C[6a]H)(S[5]N[5,5]OO)(COO)	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2{1|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(S[5]N[5]OO){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5,5]C[6a]H)(S[5]N[5,5]OO)(COO){1|H<1>,2|C<3>,2|C<4>}	94.8554	0.000	1	94.8554	0.000	1	95.0322	0.133	4	95.0322	0.133	4	94.7703	0.443	5	94.7072	1.675	9
959	542	542	5:SP3_SP2_SP3	S[5]	N[5,5]	N[5]	3:3:1:1:	4:4:4:	4:4:3:	N[5,5]-3:N[5]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:	C[5]-4:S[5]-4:C-3:	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(S[5]N[5]OO)	N[5](C[5]C[5,5]HH)(S[5]N[5,5]OO)(COO)	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2{2|C<4>,5|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(S[5]N[5]OO){1|C<3>,6|H<1>}	N[5](C[5]C[5,5]HH)(S[5]N[5,5]OO)(COO){1|H<1>,2|C<4>}	95.4633	0.000	1	95.4633	0.000	1	95.0322	0.133	4	95.0322	0.133	4	94.7703	0.443	5	94.7072	1.675	9
959	542	542	5:SP3_SP2_SP3	S[5]	N[5,6]	N[5]	3:3:1:1:	4:4:4:	4:4:3:	N[5,6]-3:N[5]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S[5]-4:	C[5]-4:S[5]-4:C-3:	S[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O)2	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(S[5]N[5]OO)	N[5](C[5]C[5,6]HH)(S[5]N[5,6]OO)(COO)	S[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O)2{2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(S[5]N[5]OO){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[5,6]HH)(S[5]N[5,6]OO)(COO){1|H<1>,2|C<4>}	91.7900	0.000	1	91.7900	0.000	1	91.7900	0.000	1	91.7900	0.000	1	91.7900	0.000	1	94.7072	1.675	9
959	542	542	5:SP3_SP2_SP3	S[5]	N[5]	N[5]	3:3:1:1:	4:4:1:	4:3:4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:C[5]-3:C-4:	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2	N[5](C[5]C[5a]C[6a]C[5])(S[5]N[5]OO)(H)	N[5](S[5]N[5]OO)(C[5]C[5]O)(CC[6a]2H)	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2{1|O<1>,2|C<3>}	N[5](C[5]C[5a]C[6a]C[5])(S[5]N[5]OO)(H){1|C<4>,1|O<1>,4|C<3>}	N[5](S[5]N[5]OO)(C[5]C[5]O)(CC[6a]2H){1|H<1>,2|C<3>}	94.8473	0.000	1	94.8473	0.000	1	94.8473	0.000	1	94.8473	0.000	1	95.5745	0.423	3	94.7072	1.675	9
959	542	542	5:SP3_SP2_SP3	S[5]	N[5]	N[5]	3:3:1:1:	4:4:3:	4:4:4:	N[5]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C-3:	C[5,5]-4:S[5]-4:C-4:	S[5](N[5]C[5,5]C)2(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(S[5]N[5]OO)(CCO)	N[5](C[5,5]C[5,5]C[5]H)(S[5]N[5]OO)(CCCH)	S[5](N[5]C[5,5]C)2(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(S[5]N[5]OO)(CCO){1|H<1>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]C[5]H)(S[5]N[5]OO)(CCCH){3|C<3>,3|H<1>}	95.7754	0.000	1	95.7754	0.000	1	95.7754	0.000	1	95.7754	0.000	1	95.5745	0.423	3	94.7072	1.675	9
959	542	542	5:SP3_SP2_SP3	S[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	4:4:4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	C[5]-4:S[5]-4:C-4:	S[5](N[5]C[5]C)2(O)2	N[5](C[5]C[5]CH)(S[5]N[5]OO)(CC3)	N[5](C[5]C[5]CH)(S[5]N[5]OO)(CC3)	S[5](N[5]C[5]C)2(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(S[5]N[5]OO)(CC3){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(S[5]N[5]OO)(CC3){1|H<1>,2|C<4>}	96.1007	0.000	1	96.1007	0.000	1	96.1007	0.000	1	96.1007	0.000	1	95.5745	0.423	3	94.7072	1.675	9
959	542	542	5:SP3_SP3_SP3	S[5]	N[5]	N[5]	3:3:1:1:	4:4:1:	4:4:1:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	C[5]-4:S[5]-4:H-1:	S[5](N[5]C[5]H)2(O)2	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H)	N[5](C[5]C[5]CH)(S[5]N[5]OO)(H)	S[5](N[5]C[5]H)2(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(S[5]N[5]OO)(H){1|C<3>,2|H<1>}	95.3460	0.000	1	95.3460	0.000	1	95.3460	0.000	1	95.3460	0.000	1	95.6905	0.229	5	95.6905	0.229	5
959	542	542	5:SP3_SP3_SP3	S[5]	N[5]	N[5]	3:3:1:1:	4:4:1:	4:4:4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	C[5]-4:S[5]-4:C-4:	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H)	N[5](C[5]C[5]CH)(S[5]N[5]OO)(CC[6a]HH)	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H){1|H<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5]CH)(S[5]N[5]OO)(CC[6a]HH){1|C<3>,2|H<1>}	96.1227	0.042	2	96.1227	0.002	2	96.1227	0.002	2	96.1227	0.002	2	95.6905	0.229	5	95.6905	0.229	5
959	542	542	5:SP3_SP3_SP3	S[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	4:4:1:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	C[5]-4:S[5]-4:H-1:	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2	N[5](C[5]C[5]HH)(S[5]N[5]OO)(CC[6a]HH)	N[5](C[5]C[5]CH)(S[5]N[5]OO)(H)	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2{1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(S[5]N[5]OO)(CC[6a]HH){1|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(S[5]N[5]OO)(H){1|C<4>,2|H<1>}	95.8089	0.000	1	95.8089	0.000	1	95.8089	0.000	1	95.8089	0.000	1	95.6905	0.229	5	95.6905	0.229	5
959	542	542	5:SP3_SP3_SP3	S[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	4:4:4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	C[5]-4:S[5]-4:C-4:	S[5](N[5]C[5]C)2(O)2	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(CC3)	N[5](C[5]C[5]HH)(S[5]N[5]OO)(CC3)	S[5](N[5]C[5]C)2(O)2{1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(CC3){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5]HH)(S[5]N[5]OO)(CC3){1|C<3>,1|C<4>,1|H<1>}	95.0522	0.000	1	95.0522	0.000	1	95.0522	0.000	1	95.0522	0.000	1	95.6905	0.229	5	95.6905	0.229	5
959	542	727	5:SP3_SP2_SP2	S[5]	N[5,5]	C[5,6a]	3:3:1:1:	4:3:4:	3:4:3:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,6]-4:C[5,5]-3:S[5]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5,6])(O)2	N[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5,6a]C[5])(S[5]C[5,6a]OO)	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5,6])(O)2{1|C<4>,2|H<1>,4|C<3>}	N[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5,6a]C[5])(S[5]C[5,6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	93.0739	0.000	1	93.0739	0.000	1	93.0739	0.000	1	93.0739	0.000	1	92.6132	0.424	2	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5,5]	C[5,6a]	3:3:1:1:	4:4:3:	3:4:3:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-3:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]O)	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2{1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]O){3|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	92.1526	0.000	1	92.1526	0.000	1	92.1526	0.000	1	92.1526	0.000	1	92.6132	0.424	2	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:S[5]-4:C[6]-3:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]C)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]C){1|C<4>,1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	92.6512	0.000	1	92.6871	0.016	3	92.2045	0.347	6	92.2045	0.347	6	92.5170	0.621	14	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:S[5]-4:C[6]-3:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]C)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]C){1|C<4>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	92.8286	0.000	1	92.6871	0.016	3	92.2045	0.347	6	92.2045	0.347	6	92.5170	0.621	14	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:S[5]-4:C[6]-3:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]C)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]C){1|H<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	92.5815	0.000	1	92.6871	0.016	3	92.2045	0.347	6	92.2045	0.347	6	92.5170	0.621	14	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:S[5]-4:C[6]-3:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]O)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]O){1|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.7884	0.528	2	91.7219	0.153	3	92.2045	0.347	6	92.2045	0.347	6	92.5170	0.621	14	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:S[5]-4:C[6]-3:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]O)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]O){2|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.5890	0.000	1	91.7219	0.153	3	92.2045	0.347	6	92.2045	0.347	6	92.5170	0.621	14	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	3:4:4:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:C[6]-4:S[5]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6,6a]HH)(S[5]C[5,6a]OO)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|N<2>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6,6a]HH)(S[5]C[5,6a]OO){4|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	92.6050	0.000	1	92.6050	0.000	1	92.6050	0.000	1	93.1520	0.224	3	92.5170	0.621	14	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	3:4:4:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:S[5]-4:C[6]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]HO)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]HO){1|C<4>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	93.4255	0.000	2	93.4255	0.000	2	93.4255	0.000	2	93.1520	0.224	3	92.5170	0.621	14	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	4:3:4:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[6,6]-4:C[5,6]-3:S[5]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6,6])(O)2	N[5,6](C[6,6]C[6,6]O[6]H)(C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6,6])(O)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[5,6](C[6,6]C[6,6]O[6]H)(C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	92.4736	0.106	2	92.4736	0.011	2	92.4736	0.011	2	92.4736	0.011	2	92.5170	0.621	14	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	4:4:3:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[4,5,6]-4:S[5]-4:C[6]-3:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[4,5,6]C[6])(O)2	N[5,6](C[4,5,6]C[4,6a]C[5,6a]C[4,6])(S[5]C[5,6a]OO)(C[6]C[6]C)	C[5,6a](C[5,6a]C[4,5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[4,5,6]C[6])(O)2{1|H<1>,2|C<4>,4|C<3>}	N[5,6](C[4,5,6]C[4,6a]C[5,6a]C[4,6])(S[5]C[5,6a]OO)(C[6]C[6]C){1|C<4>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[4,5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	94.1833	0.000	1	94.1833	0.000	1	94.1833	0.000	1	92.5358	2.040	3	92.5170	0.621	14	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	4:4:3:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[5]-4:C[6]-3:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(S[5]C[5,6a]OO)(C[6]N[6]O)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(S[5]C[5,6a]OO)(C[6]N[6]O){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){3|C<3>,3|H<1>}	91.6440	0.000	1	91.6440	0.000	1	91.7120	0.009	2	92.5358	2.040	3	92.5170	0.621	14	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	4:4:3:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[5]-4:C[6]-3:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]N[5a,6]C)(S[5]C[5,6a]OO)(C[6]C[6,6a]O)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]N[5a,6]C)(S[5]C[5,6a]OO)(C[6]C[6,6a]O){5|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	91.7800	0.000	1	91.7800	0.000	1	91.7120	0.009	2	92.5358	2.040	3	92.5170	0.621	14	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:Br-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Br)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(Br)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Br)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(Br){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|Br<1>,1|C<3>,1|O<1>,2|H<1>}	91.6712	0.793	3	91.6712	0.629	3	91.6712	0.629	3	93.1451	1.436	39	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<4>,1|H<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(H){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,3|H<1>}	95.1802	0.172	2	95.1802	0.030	2	93.0787	1.506	27	93.1451	1.436	39	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(H){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|O<1>,3|H<1>}	92.9106	1.110	25	92.9106	1.233	25	93.0787	1.506	27	93.1451	1.436	39	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:I-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]I)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(I)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]I)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(I){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|I<1>,1|O<1>,2|H<1>}	93.8358	0.634	9	93.8358	0.402	9	93.8358	0.402	9	93.1451	1.436	39	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:2:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:S-2:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(SC[6a])	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(SC[6a]){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|O<1>,1|S<2>,2|H<1>}	92.4557	0.000	1	92.4557	0.000	1	92.4557	0.000	1	92.4557	0.000	1	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:3:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCO){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|O<1>,2|C<3>,2|H<1>}	92.5173	0.000	1	92.5173	0.000	1	92.0351	0.088	7	92.0716	0.086	8	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:3:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]N)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]N){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|O<1>,2|C<3>,2|H<1>}	91.6635	0.000	1	91.6635	0.000	1	92.0351	0.088	7	92.0716	0.086	8	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:3:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]O)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]O){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|O<1>,2|C<3>,2|H<1>}	92.2146	0.010	2	92.2146	0.000	2	92.0351	0.088	7	92.0716	0.086	8	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:3:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-3:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|O<1>,2|C<3>,2|H<1>}	91.8786	0.102	3	91.8786	0.010	3	92.0351	0.088	7	92.0716	0.086	8	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:3:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)2{1|H<1>,1|O<1>,4|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|N<3>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|O<1>,2|C<3>,2|H<1>}	92.3271	0.000	1	92.3271	0.000	1	92.3271	0.000	1	92.0716	0.086	8	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(CH3)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,3|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(CH3){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,2|C<3>,2|H<1>}	92.8237	0.111	2	92.8237	0.012	2	92.6501	0.107	42	92.6713	0.109	46	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCCH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCCH){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	92.4164	0.000	1	92.4164	0.000	1	92.6501	0.107	42	92.6713	0.109	46	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCHH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCHH){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	92.5665	0.341	26	92.5665	0.116	26	92.6501	0.107	42	92.6713	0.109	46	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[5a]HH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[5a]HH){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	92.6981	0.000	1	92.6981	0.000	1	92.6501	0.107	42	92.6713	0.109	46	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]CH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]CH){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	93.2158	0.202	3	93.2158	0.041	3	92.6501	0.107	42	92.6713	0.109	46	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]HH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]HH){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	92.7742	0.012	2	92.7742	0.000	2	92.6501	0.107	42	92.6713	0.109	46	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CClHH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CClHH){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	92.5763	0.000	1	92.5763	0.000	1	92.6501	0.107	42	92.6713	0.109	46	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CH3)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CH3){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	92.5297	0.000	1	92.5297	0.000	1	92.6501	0.107	42	92.6713	0.109	46	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CHHO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CHHO){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	92.8391	0.057	2	92.8391	0.003	2	92.6501	0.107	42	92.6713	0.109	46	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CHHS)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CHHS){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	92.6467	0.053	2	92.6467	0.003	2	92.6501	0.107	42	92.6713	0.109	46	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CN[5a]CH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CN[5a]CH){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	92.5402	0.000	1	92.5402	0.000	1	92.6501	0.107	42	92.6713	0.109	46	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	C[6a,6a]-3:C[5,6a]-3:S[5]-4:	S[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CH3)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a,6a]C[5])(S[5]N[5]OO)	S[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]C)(O)2{1|O<1>,3|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CH3){2|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a,6a]C[5])(S[5]N[5]OO){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	92.8240	0.347	3	92.8240	0.120	3	92.8240	0.120	3	92.6713	0.109	46	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C[6]-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6]C[6]2H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)2{1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6]C[6]2H){1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	93.1052	0.000	1	93.1052	0.000	1	93.1052	0.000	1	92.6713	0.109	46	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H){1|C<4>,1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,2|C<3>,3|H<1>}	93.4795	0.000	1	94.3623	1.508	4	94.3623	1.508	4	93.9552	1.124	7	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2{1|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H){6|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO){3|C<3>,3|H<1>}	94.6566	1.320	3	94.3623	1.508	4	94.3623	1.508	4	93.9552	1.124	7	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,2|C<3>,3|H<1>}	92.8615	0.000	1	92.8615	0.000	1	93.4125	0.337	3	93.9552	1.124	7	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(H){1|C<4>,1|F<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,2|C<3>,3|H<1>}	94.0186	0.000	1	94.0186	0.000	1	93.4125	0.337	3	93.9552	1.124	7	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(H){4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,2|C<3>,3|H<1>}	93.3573	0.000	1	93.3573	0.000	1	93.4125	0.337	3	93.9552	1.124	7	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:3:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[6]-4:S[5]-4:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)2	N[5](C[6]C[5a,6]C[6]H)(S[5]C[5,6a]OO)(C[5]C[5,6a]O)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[6]C[5a,6]C[6]H)(S[5]C[5,6a]OO)(C[5]C[5,6a]O){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	93.0328	0.000	1	93.0328	0.000	1	93.0328	0.000	1	95.3557	4.055	3	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:3:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:S[5]-4:C-3:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)2	N[5](S[5]C[5,6a]OO)2(CNO)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)2{1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)2(CNO){2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]OO){2|C<3>,2|H<1>,2|O<1>}	96.5171	0.126	2	96.5171	0.016	2	96.5171	0.016	2	95.3557	4.055	3	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S[5]-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CO)(C[5]C[5]O[5]H)(S[5]C[5,6a]OO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O)2{1|C<4>,2|H<1>,2|O<2>,3|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5]O[5]H)(S[5]C[5,6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	93.2883	0.000	1	93.2883	0.000	1	93.2883	0.000	1	93.2609	0.004	3	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CCHH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]F)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|F<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CCHH){4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]F)(S[5]N[5]OO){1|C<4>,2|F<1>,3|C<3>}	93.1925	0.000	1	93.1925	0.000	1	93.2473	0.006	2	93.2609	0.004	3	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]HN)(S[5]C[5,6a]OO)(CC[6a]HH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HN)(S[5]C[5,6a]OO)(CC[6a]HH){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	93.3020	0.000	1	93.3020	0.000	1	93.2473	0.006	2	93.2609	0.004	3	92.9730	1.048	107	92.9152	1.003	123
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,5,6]	C[5,6a]	3:3:1:1:	4:4:4:	3:4:3:	N[5,5,6]-3:C[5,6a]-3:O-1:O-1:	C[3x5,6]-4:C[5,6]-4:S[5]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](N[5,5,6]C[3x5,6]C[5,6])(C[5,6a]C[5,6a]C[6a])(O)2	N[5,5,6](C[3x5,6]C[5,6,6a]C[5,6a]C[5,5])(C[5,6]C[5,5,6]CH)(S[5]C[5,6a]OO)	C[5,6a](C[5,6a]C[3x5,6]C[6a])(S[5]N[5,5,6]OO)(C[6a]C[6a]H)	S[5](N[5,5,6]C[3x5,6]C[5,6])(C[5,6a]C[5,6a]C[6a])(O)2{2|H<1>,3|C<3>,3|C<4>}	N[5,5,6](C[3x5,6]C[5,6,6a]C[5,6a]C[5,5])(C[5,6]C[5,5,6]CH)(S[5]C[5,6a]OO){1|H<1>,2|C<4>,4|C<3>}	C[5,6a](C[5,6a]C[3x5,6]C[6a])(S[5]N[5,5,6]OO)(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	93.3844	0.000	1	93.3844	0.000	1	93.3844	0.000	1	93.3844	0.000	1	93.3844	0.000	1	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,5]	C[5,6a]	3:3:1:1:	3:4:4:	3:4:3:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S[5]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O)2	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O)2{1|C<4>,1|H<1>,5|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO){3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	94.8251	0.000	1	94.8251	0.000	1	94.8251	0.000	1	94.8251	0.000	1	94.7548	1.321	10	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,5]	C[5,6a]	3:3:1:1:	4:4:3:	3:4:3:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-3:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]C)	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2{1|C<4>,1|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]C){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	93.3482	0.000	1	93.3482	0.000	1	92.7168	0.797	2	92.7168	0.797	2	94.7548	1.321	10	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,5]	C[5,6a]	3:3:1:1:	4:4:3:	3:4:3:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-3:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]O)	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2{1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]O){3|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	92.0853	0.000	1	92.0853	0.000	1	92.7168	0.797	2	92.7168	0.797	2	94.7548	1.321	10	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,5]	C[5,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:C[5,6]-4:S[5]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5,6])(O)2	N[5,5](C[5,5]C[5,6a]C[5]H)(C[5,6]C[5,6]C[6]H)(S[5]C[5,6a]OO)	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5,6])(O)2{2|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]H)(C[5,6]C[5,6]C[6]H)(S[5]C[5,6a]OO){2|C<4>,3|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H){1|C<3>,2|C<4>,3|H<1>}	95.6610	0.000	1	95.6610	0.000	1	95.5631	0.019	2	95.3270	0.081	7	94.7548	1.321	10	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,5]	C[5,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:C[5,6]-4:S[5]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5,6])(O)2	N[5,5](C[5,5]C[5,6a]O[5]C)(C[5,6]C[5,6]C[6]H)(S[5]C[5,6a]OO)	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5,6])(O)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N[5,5](C[5,5]C[5,6a]O[5]C)(C[5,6]C[5,6]C[6]H)(S[5]C[5,6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	95.4652	0.000	1	95.4652	0.000	1	95.5631	0.019	2	95.3270	0.081	7	94.7548	1.321	10	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,5]	C[5,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]HH)	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2{2|C<4>,3|C<3>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]HH){1|C<2>,1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H){1|C<3>,2|H<1>,3|C<4>}	95.3641	0.000	1	95.1037	0.089	3	95.2325	0.077	5	95.3270	0.081	7	94.7548	1.321	10	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,5]	C[5,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]HH)	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2{2|C<4>,3|C<3>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]HH){1|C<4>,1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	94.9735	0.277	2	95.1037	0.089	3	95.2325	0.077	5	95.3270	0.081	7	94.7548	1.321	10	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,5]	C[5,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]HH)	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2{3|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]HH){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	95.3715	0.000	1	95.3715	0.000	1	95.2325	0.077	5	95.3270	0.081	7	94.7548	1.321	10	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,5]	C[5,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2	N[5,5](C[5,5]C[5,6a]O[5]C)(S[5]C[5,6a]OO)(C[5]C[5]CH)	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N[5,5](C[5,5]C[5,6a]O[5]C)(S[5]C[5,6a]OO)(C[5]C[5]CH){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[5,5]C[6a])(S[5]N[5,5]OO)(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	95.4802	0.000	1	95.4802	0.000	1	95.2325	0.077	5	95.3270	0.081	7	94.7548	1.321	10	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:S[5]-4:C[6]-3:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]C)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]C){1|C<4>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.8950	0.000	1	91.8950	0.000	1	91.8950	0.000	1	91.8950	0.000	1	93.0414	1.966	9	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	3:4:4:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:S[5]-4:C[6]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]HO)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]HO){1|C<4>,2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	93.9208	0.000	2	93.9208	0.000	2	93.9208	0.000	2	93.9208	0.000	2	93.0414	1.966	9	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	4:4:3:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[5]-4:C[6]-3:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(S[5]C[5,6a]OO)(C[6]C[6a]N[6])	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|N<2>,2|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(S[5]C[5,6a]OO)(C[6]C[6a]N[6]){6|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){3|C<3>,3|H<1>}	92.8552	0.005	2	92.8552	0.000	2	92.8552	0.000	2	92.8552	0.000	2	93.0414	1.966	9	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:C[6,6]-4:S[5]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6,6])(O)2	N[5,6](C[5,6]C[5,6a]C[6a]C[6])(C[6,6]N[6,6]C[6]H)(S[5]C[5,6a]OO)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6,6])(O)2{1|N<3>,2|H<1>,5|C<3>}	N[5,6](C[5,6]C[5,6a]C[6a]C[6])(C[6,6]N[6,6]C[6]H)(S[5]C[5,6a]OO){1|H<1>,8|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	90.9857	0.000	1	90.9857	0.000	1	90.9857	0.000	1	92.9813	4.261	4	93.0414	1.966	9	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S[5]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6]C)(C[6]C[6a]C[6]H)(S[5]C[5,6a]OO)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{2|H<1>,3|C<3>,3|C<4>}	N[5,6](C[5,6]C[5,6a]C[6]C)(C[6]C[6a]C[6]H)(S[5]C[5,6a]OO){4|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){1|C<3>,2|H<1>,3|C<4>}	95.2543	0.000	1	95.2543	0.000	1	95.2543	0.000	1	92.9813	4.261	4	93.0414	1.966	9	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[5]-4:C[6]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6,6]O)(S[5]C[5,6a]OO)(C[6]C[6]CH)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5,6a]C[6,6]O)(S[5]C[5,6a]OO)(C[6]C[6]CH){2|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	91.5020	0.000	1	91.5020	0.000	1	92.8426	3.594	2	92.9813	4.261	4	93.0414	1.966	9	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5,6]	C[5,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[5]-4:C[6]-4:	C[5,6a]-3:S[5]-4:C[6a]-3:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6]C)(S[5]C[5,6a]OO)(C[6]C[6]HH)	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{2|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6a]C[6]C)(S[5]C[5,6a]OO)(C[6]C[6]HH){1|Br<1>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(S[5]N[5,6]OO)(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	94.1832	0.000	1	94.1832	0.000	1	92.8426	3.594	2	92.9813	4.261	4	93.0414	1.966	9	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:3:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)2{1|H<1>,1|O<1>,4|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|N<3>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|O<1>,2|C<3>,2|H<1>}	93.3453	0.000	1	93.3453	0.000	1	93.3453	0.000	1	93.3453	0.000	1	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:3:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(CH3)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,3|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(CH3){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	93.2849	0.000	1	93.2849	0.000	1	93.2849	0.000	1	93.2849	0.000	1	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H){1|C<4>,1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,2|C<3>,3|H<1>}	93.8214	1.304	2	93.6893	1.783	5	93.7349	1.186	8	94.3598	1.422	23	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H){1|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,2|C<3>,3|H<1>}	92.9527	0.000	1	93.6893	1.783	5	93.7349	1.186	8	94.3598	1.422	23	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H){1|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,2|C<3>,3|H<1>}	93.9254	2.178	2	93.6893	1.783	5	93.7349	1.186	8	94.3598	1.422	23	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,6a]2N[5])(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2{1|H<1>,1|N<3>,3|C<3>}	N[5](C[5,5]C[5,6a]2N[5])(S[5]C[5,6a]OO)(H){6|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO){1|N<3>,2|C<3>,3|H<1>}	94.2652	0.000	1	94.2652	0.000	1	93.7349	1.186	8	94.3598	1.422	23	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,6a]C[5,6]C[5])(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(S[5]C[5,6a]OO)(H){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,2|C<3>,3|H<1>}	94.2299	0.000	1	94.2299	0.000	1	93.7349	1.186	8	94.3598	1.422	23	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(S[5]C[5,6a]OO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|F<1>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,2|C<3>,3|H<1>}	92.9374	0.000	1	92.9374	0.000	1	93.7349	1.186	8	94.3598	1.422	23	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<2>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<2>,2|C<3>,3|H<1>}	95.0203	0.000	1	94.0119	1.557	3	94.2714	0.523	12	94.3598	1.422	23	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,2|C<3>,3|H<1>}	92.6166	0.000	1	94.0119	1.557	3	94.2714	0.523	12	94.3598	1.422	23	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|H<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,2|C<4>,3|H<1>}	94.3989	0.000	1	94.0119	1.557	3	94.2714	0.523	12	94.3598	1.422	23	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a]OO)(H){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,4|H<1>}	94.1278	0.698	3	94.1278	0.487	3	94.2714	0.523	12	94.3598	1.422	23	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]C[5]H)(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]C[5]H)(S[5]C[5,6a]OO)(H){1|H<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,4|H<1>}	94.9317	0.000	1	94.9317	0.000	1	94.2714	0.523	12	94.3598	1.422	23	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]C[5a]C)(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[5a]C)(S[5]C[5,6a]OO)(H){4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){3|C<3>,3|H<1>}	94.4156	0.828	2	94.4156	0.686	2	94.2714	0.523	12	94.3598	1.422	23	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]C[6a]2)(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]2)(S[5]C[5,6a]OO)(H){6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){3|C<3>,3|H<1>}	94.3664	0.466	2	94.3664	0.217	2	94.2714	0.523	12	94.3598	1.422	23	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(H){4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,2|C<3>,3|H<1>}	94.3423	0.000	1	94.3423	0.000	1	94.2714	0.523	12	94.3598	1.422	23	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	C[6a,6a]-3:C[5,6a]-3:S[5]-4:	S[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(S[5]N[5]OO)	S[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O)2{1|C<4>,4|C<3>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H){2|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(S[5]N[5]OO){1|C<4>,3|H<1>,4|C<3>}	95.3119	0.000	1	95.3119	0.000	1	95.3119	0.000	1	94.3598	1.422	23	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:1:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:S[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(O)2	N[5](S[5]C[5,6a]OO)2(H)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(O)2{1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)2(H){2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,2|O<1>,3|H<1>}	96.9132	0.261	2	96.9132	0.068	2	96.9132	0.068	2	94.3598	1.422	23	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:2:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-2:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CC[6a])	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|S<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CC[6a]){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<2>,1|C<3>,1|S<2>,3|H<1>}	92.9021	0.000	1	92.9021	0.000	1	92.9021	0.000	1	95.4724	5.205	3	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:2:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:S[5]-4:O-2:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]O)(O)2	N[5](S[5]C[5,6a]OO)2(OH)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]O)(O)2{1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)2(OH){2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|O<2>,2|H<1>,2|O<1>}	96.7575	0.708	2	96.7575	0.501	2	96.7575	0.501	2	95.4724	5.205	3	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:3:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)2	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a]OO)(C[6a]C[6a]2)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)2{1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a]OO)(C[6a]C[6a]2){1|H<1>,1|N<2>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	93.7270	0.183	2	93.7270	0.033	2	93.7270	0.033	2	93.7270	0.033	2	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[3x6]-4:S[5]-4:S[5]-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[3x6]S[5])(O)2	N[5](C[3x6]C[6,6]3)(S[5]C[5,6a]OO)2	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[3x6]S[5])(O)2{1|H<1>,2|C<3>,2|O<1>,3|C<4>}	N[5](C[3x6]C[6,6]3)(S[5]C[5,6a]OO)2{2|C<3>,3|C<4>,6|H<1>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,2|H<1>,2|O<1>}	96.5045	0.094	2	96.5045	0.009	2	96.5045	0.009	2	94.1425	1.393	24	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(O)2	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(CH3)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(O)2{1|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(CH3){1|I<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<4>,2|H<1>,3|C<3>}	93.3842	0.000	1	93.3842	0.000	1	93.3842	0.000	1	94.1425	1.393	24	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(CCHH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(CCHH){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){2|C<3>,2|C<4>,2|H<1>}	94.6262	0.000	1	94.6262	0.000	1	93.9537	0.978	21	94.1425	1.393	24	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a]OO)(CC3)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a]OO)(CC3){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,2|C<4>,3|H<1>}	95.9291	0.000	1	95.9291	0.000	1	93.9537	0.978	21	94.1425	1.393	24	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CCHH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]F)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|F<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CCHH){4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]F)(S[5]N[5]OO){1|C<4>,2|F<1>,3|C<3>}	92.6724	1.091	2	92.6724	1.191	2	93.9537	0.978	21	94.1425	1.393	24	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CH3)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]F)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|F<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CH3){4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]F)(S[5]N[5]OO){1|C<4>,2|F<1>,3|C<3>}	92.8004	0.000	1	92.8004	0.000	1	93.9537	0.978	21	94.1425	1.393	24	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]HN)(S[5]C[5,6a]OO)(CCHH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HN)(S[5]C[5,6a]OO)(CCHH){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	94.4443	0.233	4	94.4443	0.054	4	93.9537	0.978	21	94.1425	1.393	24	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]HN)(S[5]C[5,6a]OO)(CC[6a]HH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HN)(S[5]C[5,6a]OO)(CC[6a]HH){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	93.3701	0.142	2	93.3701	0.020	2	93.9537	0.978	21	94.1425	1.393	24	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]HO)(S[5]C[5,6a]OO)(CC[6a]HH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|O<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HO)(S[5]C[5,6a]OO)(CC[6a]HH){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	93.3512	0.000	1	93.3512	0.000	1	93.9537	0.978	21	94.1425	1.393	24	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CCHH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|S<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CCHH){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|S<2>,3|H<1>}	94.0713	0.349	4	94.0713	0.122	4	93.9537	0.978	21	94.1425	1.393	24	94.2629	1.530	54	94.1689	1.708	74
959	542	727	5:SP3_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:1:1:	4:4:4:	3:3:4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CC[6a]HH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|S<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CC[6a]HH){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){1|C<3>,1|C<4>,1|S<2>,3|H<1>}	94.0345	1.299	5	94.0345	1.688	5	93.9537	0.978	21	94.1425	1.393	24	94.2629	1.530	54	94.1689	1.708	74
959	542	818	5:SP3_SP2_SP2	S[5]	N[5]	C[5,6]	3:3:1:1:	3:4:4:	3:4:4:	C[5,6]-3:N[5]-3:O-1:O-1:	C[6a]-3:C[5]-4:S[5]-4:	C[5,6]-3:C[6]-4:S[5]-4:	S[5](C[5,6]C[5,6]C[6])(N[5]C[6a]C[5])(O)2	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6]HO)(S[5]C[5,6]OO)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(S[5]N[5]OO)	S[5](C[5,6]C[5,6]C[6])(N[5]C[6a]C[5])(O)2{1|C<3>,1|N<2>,1|O<2>,2|C<4>,3|H<1>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6]HO)(S[5]C[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(S[5]N[5]OO){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	92.8899	0.000	1	92.8899	0.000	1	92.8899	0.000	1	92.8899	0.000	1	92.8899	0.000	1	92.8899	0.000	1
959	542	818	5:SP3_SP2_SP3	S[5]	N[5]	C[5]	3:3:1:1:	4:4:3:	4:4:1:	C[5]-3:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:S[5]-4:H-1:	S[5](C[5]C[3x5,6]H)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H)	S[5](C[5]C[3x5,6]H)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,3|H<1>}	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(S[5]N[5]OO)(H){1|C<3>,3|H<1>,5|C<4>}	94.4956	0.000	1	94.4956	0.000	1	94.4956	0.000	1	94.4956	0.000	1	94.4956	0.000	1	94.4956	0.000	1
959	542	863	0:SP3_SP2_SP2	S[5]	N[5,5]	O	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,6]-4:C[5,5]-3:S[5]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5,6])(O)2	N[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5,6a]C[5])(S[5]C[5,6a]OO)	O(S[5]C[5,6a]N[5,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5,6])(O)2{1|C<4>,2|H<1>,4|C<3>}	N[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[5,6a]C[5])(S[5]C[5,6a]OO){2|C<4>,2|H<1>,3|C<3>}	O(S[5]C[5,6a]N[5,5]O)	110.9260	0.853	2	110.9260	0.727	2	110.9260	0.727	2	110.9260	0.727	2	110.6128	0.406	4	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5,5]	O	3:3:1:1:	4:4:3:	4:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]O)	O(S[5]C[5,6a]N[5,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2{1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]O){3|H<1>,5|C<3>}	O(S[5]C[5,6a]N[5,5]O)	110.2995	0.313	2	110.2995	0.098	2	110.2995	0.098	2	110.2995	0.098	2	110.6128	0.406	4	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5,6]	O	3:3:1:1:	3:4:3:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:S[5]-4:C[6]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]C)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]C){1|C<4>,1|H<1>,3|C<3>}	O(S[5]C[5,6a]N[5,6]O)	110.4885	0.561	2	110.6753	0.347	6	110.3752	0.314	12	110.3752	0.314	12	110.3129	0.552	28	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5,6]	O	3:3:1:1:	3:4:3:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:S[5]-4:C[6]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]C)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]C){1|C<4>,2|C<3>,3|H<1>}	O(S[5]C[5,6a]N[5,6]O)	110.4005	0.711	2	110.6753	0.347	6	110.3752	0.314	12	110.3752	0.314	12	110.3129	0.552	28	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5,6]	O	3:3:1:1:	3:4:3:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:S[5]-4:C[6]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]C)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]C){1|H<1>,2|C<3>,2|C<4>}	O(S[5]C[5,6a]N[5,6]O)	111.1370	0.519	2	110.6753	0.347	6	110.3752	0.314	12	110.3752	0.314	12	110.3129	0.552	28	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5,6]	O	3:3:1:1:	3:4:3:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:S[5]-4:C[6]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]O)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]O){1|C<4>,2|H<1>,3|C<3>}	O(S[5]C[5,6a]N[5,6]O)	110.0897	0.347	4	110.0752	0.128	6	110.3752	0.314	12	110.3752	0.314	12	110.3129	0.552	28	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5,6]	O	3:3:1:1:	3:4:3:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:S[5]-4:C[6]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]O)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]O){2|C<3>,2|C<4>,2|H<1>}	O(S[5]C[5,6a]N[5,6]O)	110.0460	0.525	2	110.0752	0.128	6	110.3752	0.314	12	110.3752	0.314	12	110.3129	0.552	28	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5,6]	O	3:3:1:1:	3:4:4:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:C[6]-4:S[5]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6,6a]HH)(S[5]C[5,6a]OO)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|N<2>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6,6a]HH)(S[5]C[5,6a]OO){4|C<3>}	O(S[5]C[5,6a]N[5,6]O)	110.0855	0.462	2	110.0855	0.213	2	110.0855	0.213	2	109.9502	0.094	6	110.3129	0.552	28	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5,6]	O	3:3:1:1:	3:4:4:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:S[5]-4:C[6]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]HO)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]HO){1|C<4>,2|C<3>,3|H<1>}	O(S[5]C[5,6a]N[5,6]O)	109.8825	0.260	4	109.8825	0.068	4	109.8825	0.068	4	109.9502	0.094	6	110.3129	0.552	28	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5,6]	O	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[6,6]-4:C[5,6]-3:S[5]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6,6])(O)2	N[5,6](C[6,6]C[6,6]O[6]H)(C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6,6])(O)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[5,6](C[6,6]C[6,6]O[6]H)(C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO){2|C<4>,2|H<1>,3|C<3>}	O(S[5]C[5,6a]N[5,6]O)	110.5540	1.373	4	110.5540	1.886	4	110.5540	1.886	4	110.5540	1.886	4	110.3129	0.552	28	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5,6]	O	3:3:1:1:	4:4:3:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[4,5,6]-4:S[5]-4:C[6]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[4,5,6]C[6])(O)2	N[5,6](C[4,5,6]C[4,6a]C[5,6a]C[4,6])(S[5]C[5,6a]OO)(C[6]C[6]C)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[4,5,6]C[6])(O)2{1|H<1>,2|C<4>,4|C<3>}	N[5,6](C[4,5,6]C[4,6a]C[5,6a]C[4,6])(S[5]C[5,6a]OO)(C[6]C[6]C){1|C<4>,3|H<1>,4|C<3>}	O(S[5]C[5,6a]N[5,6]O)	110.2585	0.634	2	110.2585	0.402	2	110.2585	0.402	2	110.3903	0.842	6	110.3129	0.552	28	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5,6]	O	3:3:1:1:	4:4:3:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[5]-4:C[6]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(S[5]C[5,6a]OO)(C[6]N[6]O)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(S[5]C[5,6a]OO)(C[6]N[6]O){1|H<1>,4|C<3>}	O(S[5]C[5,6a]N[5,6]O)	110.4860	0.767	2	110.4860	0.588	2	110.4562	1.251	4	110.3903	0.842	6	110.3129	0.552	28	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5,6]	O	3:3:1:1:	4:4:3:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[5]-4:C[6]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]N[5a,6]C)(S[5]C[5,6a]OO)(C[6]C[6,6a]O)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]N[5a,6]C)(S[5]C[5,6a]OO)(C[6]C[6,6a]O){5|C<3>}	O(S[5]C[5,6a]N[5,6]O)	110.4265	1.778	2	110.4265	3.163	2	110.4562	1.251	4	110.3903	0.842	6	110.3129	0.552	28	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:2:1:1:	3:4:1:	4:	N[5]-3:N[5]-2:O-1:O-1:	C[5,6a]-3:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5,6a]H)(N[5]C[5,6a])(O)2	N[5](C[5,6a]C[5,6a]C[6,6a])(S[5]N[5]OO)(H)	O(S[5]N[5]2O)	S[5](N[5]C[5,6a]H)(N[5]C[5,6a])(O)2{2|C<3>}	N[5](C[5,6a]C[5,6a]C[6,6a])(S[5]N[5]OO)(H){3|C<3>}	O(S[5]N[5]2O)	110.4155	0.251	2	110.4155	0.063	2	110.2657	0.092	4	110.2657	0.092	4	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:2:1:1:	3:4:1:	4:	N[5]-3:N[5]-2:O-1:O-1:	C[5,6a]-3:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5,6a]H)(N[5]C[5,6a])(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(S[5]N[5]OO)(H)	O(S[5]N[5]2O)	S[5](N[5]C[5,6a]H)(N[5]C[5,6a])(O)2{2|C<3>}	N[5](C[5,6a]C[6a,6a]C[5,6a])(S[5]N[5]OO)(H){3|C<3>}	O(S[5]N[5]2O)	110.1160	0.351	2	110.1160	0.123	2	110.2657	0.092	4	110.2657	0.092	4	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:2:1:1:	3:4:4:	4:	N[5]-3:N[5]-2:O-1:O-1:	C[6a]-3:C[5]-4:S[5]-4:	S[5]-4:	S[5](N[5]C[6a]C[5])(N[5]C[5])(O)2	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(S[5]N[5]OO)	O(S[5]N[5]2O)	S[5](N[5]C[6a]C[5])(N[5]C[5])(O)2{1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(S[5]N[5]OO){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O(S[5]N[5]2O)	110.7895	1.554	2	110.7895	2.413	2	110.7895	2.413	2	110.7895	2.413	2	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:2:1:1:	4:4:1:	4:	N[5]-3:N[5]-2:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]H)(N[5]C[5])(O)2	N[5](C[5]C[6a]2C[5])(S[5]N[5]OO)(H)	O(S[5]N[5]2O)	S[5](N[5]C[5]H)(N[5]C[5])(O)2{3|C<3>}	N[5](C[5]C[6a]2C[5])(S[5]N[5]OO)(H){5|C<3>}	O(S[5]N[5]2O)	110.5307	0.982	4	110.5307	0.965	4	110.5307	0.965	4	111.4204	2.549	10	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:2:1:1:	4:4:1:	4:	N[5]-3:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]H)(O[5]C[5])(O)2	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H)	O(S[5]N[5]O[5]O)	S[5](N[5]C[5]H)(O[5]C[5])(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H){1|C<4>,1|H<1>,2|C<3>}	O(S[5]N[5]O[5]O)	112.3615	2.337	2	112.0135	2.954	6	112.0135	2.954	6	111.4204	2.549	10	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:2:1:1:	4:4:1:	4:	N[5]-3:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]H)(O[5]C[5])(O)2	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H)	O(S[5]N[5]O[5]O)	S[5](N[5]C[5]H)(O[5]C[5])(O)2{1|C<3>,1|P<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H){1|H<1>,1|P<4>,2|C<3>}	O(S[5]N[5]O[5]O)	111.2045	0.910	2	112.0135	2.954	6	112.0135	2.954	6	111.4204	2.549	10	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:2:1:1:	4:4:1:	4:	N[5]-3:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]H)(O[5]C[5])(O)2	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H)	O(S[5]N[5]O[5]O)	S[5](N[5]C[5]H)(O[5]C[5])(O)2{2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H){1|H<1>,3|C<3>}	O(S[5]N[5]O[5]O)	112.4745	2.551	2	112.0135	2.954	6	112.0135	2.954	6	111.4204	2.549	10	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:2:1:1:	4:4:3:	4:	N[5]-3:O[5]-2:O-1:O-1:	C[5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](N[5]C[5,6]C)(O[5]C[5,6])(O)2	N[5](C[5,6]C[5,6]O[6]H)(S[5]O[5]OO)(COO)	O(S[5]N[5]O[5]O)	S[5](N[5]C[5,6]C)(O[5]C[5,6])(O)2{1|C<4>,1|O<2>,2|H<1>}	N[5](C[5,6]C[5,6]O[6]H)(S[5]O[5]OO)(COO){1|H<1>,2|C<4>}	O(S[5]N[5]O[5]O)	111.4485	0.972	4	111.4485	0.945	4	111.4485	0.945	4	111.5758	1.121	20	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:2:1:1:	4:4:3:	4:	N[5]-3:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:C-3:	S[5]-4:	S[5](N[5]C[5]C)(O[5]C[5])(O)2	N[5](C[5]C[5]HH)(S[5]O[5]OO)(COO)	O(S[5]N[5]O[5]O)	S[5](N[5]C[5]C)(O[5]C[5])(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]HH)(S[5]O[5]OO)(COO){1|C<3>,1|C<4>}	O(S[5]N[5]O[5]O)	111.6080	1.401	4	111.5769	1.553	8	111.6076	1.226	16	111.5758	1.121	20	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:2:1:1:	4:4:3:	4:	N[5]-3:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:C-3:	S[5]-4:	S[5](N[5]C[5]C)(O[5]C[5])(O)2	N[5](C[5]C[5]HH)(S[5]O[5]OO)(COO)	O(S[5]N[5]O[5]O)	S[5](N[5]C[5]C)(O[5]C[5])(O)2{1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(S[5]O[5]OO)(COO){1|C<4>,1|H<1>}	O(S[5]N[5]O[5]O)	111.5457	1.288	4	111.5769	1.553	8	111.6076	1.226	16	111.5758	1.121	20	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:2:1:1:	4:4:3:	4:	N[5]-3:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:C-3:	S[5]-4:	S[5](N[5]C[5]C)(O[5]C[5])(O)2	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(COO)	O(S[5]N[5]O[5]O)	S[5](N[5]C[5]C)(O[5]C[5])(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(COO){1|C<4>,1|H<1>,2|C<3>}	O(S[5]N[5]O[5]O)	111.8490	0.728	2	111.6384	1.071	8	111.6076	1.226	16	111.5758	1.121	20	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:2:1:1:	4:4:3:	4:	N[5]-3:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:C-3:	S[5]-4:	S[5](N[5]C[5]C)(O[5]C[5])(O)2	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(COO)	O(S[5]N[5]O[5]O)	S[5](N[5]C[5]C)(O[5]C[5])(O)2{1|C<3>,1|P<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(COO){1|H<1>,1|P<4>,2|C<3>}	O(S[5]N[5]O[5]O)	111.5682	1.170	6	111.6384	1.071	8	111.6076	1.226	16	111.5758	1.121	20	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:2:1:1:	4:4:4:	4:	N[5]-3:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](N[5]C[5]C)(O[5]C[5])(O)2	N[5](C[5]C[5]CH)(S[5]O[5]OO)(CC[6a]HH)	O(S[5]N[5]O[5]O)	S[5](N[5]C[5]C)(O[5]C[5])(O)2{1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(S[5]O[5]OO)(CC[6a]HH){2|H<1>}	O(S[5]N[5]O[5]O)	112.2690	0.457	2	112.2690	0.209	2	112.2690	0.209	2	112.2690	0.209	2	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	3:4:4:	4:	C[5,6]-3:N[5]-3:O-1:O-1:	C[6a]-3:C[5]-4:S[5]-4:	S[5]-4:	S[5](C[5,6]C[5,6]C[6])(N[5]C[6a]C[5])(O)2	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6]HO)(S[5]C[5,6]OO)	O(S[5]C[5,6]N[5]O)	S[5](C[5,6]C[5,6]C[6])(N[5]C[6a]C[5])(O)2{1|C<3>,1|N<2>,1|O<2>,2|C<4>,3|H<1>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6]HO)(S[5]C[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	O(S[5]C[5,6]N[5]O)	112.2035	0.170	2	112.2035	0.029	2	112.2035	0.029	2	112.2035	0.029	2	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:Br-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Br)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(Br)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Br)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(Br){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.6378	0.538	6	109.6378	0.289	6	109.6378	0.289	6	110.1581	0.462	77	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<4>,1|H<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(H){2|C<3>}	O(S[5]C[5,6a]N[5]O)	108.6677	0.592	4	108.6677	0.350	4	110.1167	0.512	54	110.1581	0.462	77	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(H){2|C<3>}	O(S[5]C[5,6a]N[5]O)	110.2326	0.589	50	110.2326	0.347	50	110.1167	0.512	54	110.1581	0.462	77	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:I-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]I)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(I)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]I)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(I){2|C<3>}	O(S[5]C[5,6a]N[5]O)	110.4735	0.442	17	110.4735	0.195	17	110.4735	0.195	17	110.1581	0.462	77	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:2:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:S-2:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(SC[6a])	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(SC[6a]){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.4990	0.355	2	109.4990	0.126	2	109.4990	0.126	2	109.4990	0.126	2	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:3:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCO)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCO){2|C<3>}	O(S[5]C[5,6a]N[5]O)	110.2640	0.663	2	110.2640	0.440	2	109.7468	0.774	14	109.7903	0.742	16	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:3:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]N)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]N){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.9570	1.138	2	109.9570	1.296	2	109.7468	0.774	14	109.7903	0.742	16	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:3:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]O)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]O){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.4292	0.961	4	109.4292	0.923	4	109.7468	0.774	14	109.7903	0.742	16	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:3:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.7160	0.952	6	109.7160	0.905	6	109.7468	0.774	14	109.7903	0.742	16	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:3:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C[6a]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)2{1|H<1>,1|O<1>,4|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|N<3>,4|C<3>}	O(S[5]C[5,6a]N[5]O)	110.0945	0.921	2	110.0945	0.849	2	110.0945	0.849	2	109.7903	0.742	16	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(CH3)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,3|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(CH3){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.8855	0.464	4	109.8855	0.215	4	109.7654	0.236	89	109.7514	0.449	99	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCCH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCCH){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.3415	0.237	2	109.3415	0.056	2	109.7654	0.236	89	109.7514	0.449	99	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCHH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCHH){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.7624	0.479	52	109.7624	0.230	52	109.7654	0.236	89	109.7514	0.449	99	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[5a]HH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[5a]HH){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.9915	1.206	2	109.9915	1.454	2	109.7654	0.236	89	109.7514	0.449	99	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]CH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]CH){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.6868	0.323	6	109.6868	0.105	6	109.7654	0.236	89	109.7514	0.449	99	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]HH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]HH){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.7410	0.383	4	109.7410	0.147	4	109.7654	0.236	89	109.7514	0.449	99	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CClHH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CClHH){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.6875	0.614	2	109.6875	0.378	2	109.7654	0.236	89	109.7514	0.449	99	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CH3)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CH3){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.6270	0.000	1	109.6270	0.000	1	109.7654	0.236	89	109.7514	0.449	99	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CHHO)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CHHO){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.7420	0.870	4	109.7420	0.757	4	109.7654	0.236	89	109.7514	0.449	99	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CHHS)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CHHS){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.6860	0.439	4	109.6860	0.193	4	109.7654	0.236	89	109.7514	0.449	99	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CN[5a]CH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,1|O<1>,2|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CN[5a]CH){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.5385	0.834	2	109.5385	0.695	2	109.7654	0.236	89	109.7514	0.449	99	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CH3)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]C)(O)2{1|O<1>,3|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CH3){2|C<3>}	O(S[5]C[5,6a]N[5]O)	110.0647	0.382	6	110.0647	0.146	6	109.7654	0.236	89	109.7514	0.449	99	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C[6]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6]C[6]2H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)2{1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6]C[6]2H){1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	O(S[5]C[5,6a]N[5]O)	110.0620	1.226	2	110.0620	1.503	2	110.0620	1.503	2	109.7514	0.449	99	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5,5]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2	N[5](S[5]N[5,5]OO)(C[5]C[5,5]O)(CH3)	O(S[5]N[5,5]N[5]O)	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2{1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[5](S[5]N[5,5]OO)(C[5]C[5,5]O)(CH3){1|C<4>,2|C<3>}	O(S[5]N[5,5]N[5]O)	110.2225	2.263	2	110.2225	5.123	2	110.2225	5.123	2	109.7514	0.449	99	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2	N[5](S[5]N[5]OO)(C[5]C[5]O)(CC[6a]2H)	O(S[5]N[5]2O)	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2{1|O<1>,2|C<3>}	N[5](S[5]N[5]OO)(C[5]C[5]O)(CC[6a]2H){1|H<1>,2|C<3>}	O(S[5]N[5]2O)	109.3090	1.459	2	109.3090	2.130	2	109.2837	2.942	6	109.7514	0.449	99	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	N[5]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2	N[5](S[5]N[5]OO)(C[5]C[5]O)(CH3)	O(S[5]N[5]2O)	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2{1|O<1>,2|C<3>}	N[5](S[5]N[5]OO)(C[5]C[5]O)(CH3){1|H<1>,2|C<3>}	O(S[5]N[5]2O)	109.2710	2.048	4	109.2710	4.193	4	109.2837	2.942	6	109.7514	0.449	99	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H){1|C<4>,1|H<1>,5|C<3>}	O(S[5]C[5,6a]N[5]O)	112.0695	0.899	2	110.7330	1.610	8	110.7330	1.610	8	111.0815	1.368	18	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2{1|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H){6|C<3>}	O(S[5]C[5,6a]N[5]O)	110.2875	1.068	6	110.7330	1.610	8	110.7330	1.610	8	111.0815	1.368	18	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H){2|C<3>}	O(S[5]C[5,6a]N[5]O)	111.5800	0.653	2	111.5800	0.427	2	111.1813	1.059	6	111.0815	1.368	18	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(H){1|C<4>,1|F<1>,3|C<3>}	O(S[5]C[5,6a]N[5]O)	110.1640	1.225	2	110.1640	1.500	2	111.1813	1.059	6	111.0815	1.368	18	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(H){4|C<3>}	O(S[5]C[5,6a]N[5]O)	111.8000	0.462	2	111.8000	0.214	2	111.1813	1.059	6	111.0815	1.368	18	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2	N[5](C[5]C[6a]2C[5])(S[5]N[5]OO)(H)	O(S[5]N[5]2O)	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2{1|O<1>,2|C<3>}	N[5](C[5]C[6a]2C[5])(S[5]N[5]OO)(H){1|C<4>,1|O<1>,4|C<3>}	O(S[5]N[5]2O)	111.6265	1.654	2	111.6265	2.735	2	111.6287	1.486	4	111.0815	1.368	18	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2	N[5](C[5]C[6a]C[5]C[6])(S[5]N[5]OO)(H)	O(S[5]N[5]2O)	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2{1|O<1>,2|C<3>}	N[5](C[5]C[6a]C[5]C[6])(S[5]N[5]OO)(H){1|C<2>,1|C<4>,1|O<1>,3|C<3>}	O(S[5]N[5]2O)	111.6310	1.312	2	111.6310	1.722	2	111.6287	1.486	4	111.0815	1.368	18	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:3:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[6]-4:S[5]-4:C[5]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)2	N[5](C[6]C[5a,6]C[6]H)(S[5]C[5,6a]OO)(C[5]C[5,6a]O)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[6]C[5a,6]C[6]H)(S[5]C[5,6a]OO)(C[5]C[5,6a]O){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(S[5]C[5,6a]N[5]O)	110.5215	0.712	2	110.5215	0.507	2	110.5215	0.507	2	109.5960	4.020	18	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:3:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)2	N[5](S[5]C[5,6a]OO)2(CNO)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)2{1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)2(CNO){2|C<3>}	O(S[5]C[5,6a]N[5]O)	107.7927	0.466	4	107.7927	0.218	4	107.7927	0.218	4	109.5960	4.020	18	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:3:	4:	N[5,5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-3:	S[5]-4:	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2	N[5](C[5]C[5,5]CH)(S[5]N[5,5]OO)(COO)	O(S[5]N[5,5]N[5]O)	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2{1|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[5,5]CH)(S[5]N[5,5]OO)(COO){1|H<1>,2|C<4>}	O(S[5]N[5,5]N[5]O)	110.0365	2.300	4	110.0365	5.292	4	110.0528	4.043	8	109.5960	4.020	18	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:3:	4:	N[5,5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-3:	S[5]-4:	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2	N[5](C[5]C[5,5]C[6a]H)(S[5]N[5,5]OO)(COO)	O(S[5]N[5,5]N[5]O)	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2{1|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[5,5]C[6a]H)(S[5]N[5,5]OO)(COO){1|H<1>,2|C<3>,2|C<4>}	O(S[5]N[5,5]N[5]O)	109.9870	2.133	2	109.9870	4.548	2	110.0528	4.043	8	109.5960	4.020	18	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:3:	4:	N[5,5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-3:	S[5]-4:	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2	N[5](C[5]C[5,5]HH)(S[5]N[5,5]OO)(COO)	O(S[5]N[5,5]N[5]O)	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2{2|C<4>,5|H<1>}	N[5](C[5]C[5,5]HH)(S[5]N[5,5]OO)(COO){1|H<1>,2|C<4>}	O(S[5]N[5,5]N[5]O)	110.1510	2.802	2	110.1510	7.849	2	110.0528	4.043	8	109.5960	4.020	18	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:3:	4:	N[5,6]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-3:	S[5]-4:	S[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6]HH)(S[5]N[5,6]OO)(COO)	O(S[5]N[5,6]N[5]O)	S[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O)2{2|C<4>,5|H<1>}	N[5](C[5]C[5,6]HH)(S[5]N[5,6]OO)(COO){1|H<1>,2|C<4>}	O(S[5]N[5,6]N[5]O)	111.2025	2.067	2	111.2025	4.272	2	111.2025	4.272	2	109.5960	4.020	18	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:3:	4:	N[5]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C-3:	S[5]-4:	S[5](N[5]C[5,5]C)2(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(S[5]N[5]OO)(CCO)	O(S[5]N[5]2O)	S[5](N[5]C[5,5]C)2(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(S[5]N[5]OO)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(S[5]N[5]2O)	108.8435	3.454	2	108.8435	11.932	2	108.8435	11.932	2	109.5960	4.020	18	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S[5]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CO)(C[5]C[5]O[5]H)(S[5]C[5,6a]OO)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O)2{1|C<4>,2|H<1>,2|O<2>,3|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5]O[5]H)(S[5]C[5,6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(S[5]C[5,6a]N[5]O)	111.0645	0.422	2	111.0645	0.178	2	111.0645	0.178	2	111.3594	1.572	8	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CCHH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|F<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CCHH){4|C<3>}	O(S[5]C[5,6a]N[5]O)	111.4050	2.001	2	111.4050	4.004	2	111.6047	2.538	4	111.3594	1.572	8	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]HN)(S[5]C[5,6a]OO)(CC[6a]HH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HN)(S[5]C[5,6a]OO)(CC[6a]HH){2|C<3>}	O(S[5]C[5,6a]N[5]O)	111.8045	1.858	2	111.8045	3.451	2	111.6047	2.538	4	111.3594	1.572	8	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](N[5]C[5]C)2(O)2	N[5](C[5]C[5]CH)(S[5]N[5]OO)(CC3)	O(S[5]N[5]2O)	S[5](N[5]C[5]C)2(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(S[5]N[5]OO)(CC3){1|H<1>,2|C<4>}	O(S[5]N[5]2O)	111.1635	1.648	2	111.1635	2.717	2	111.1635	2.717	2	111.3594	1.572	8	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	3:4:1:1:	4:3:4:	4:	N[5]-3:C[5]-4:O-1:O-1:	C[5,5,6]-4:C[5a]-3:S[5]-4:	S[5]-4:	S[5](N[5]C[5,5,6]C[5a])(C[5]C[3x5,6]HH)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5a]C[5a]N[5a])(S[5]C[5]OO)	O(S[5]C[5]N[5]O)	S[5](N[5]C[5,5,6]C[5a])(C[5]C[3x5,6]HH)(O)2{1|C<3>,1|H<1>,1|N<2>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5a]C[5a]N[5a])(S[5]C[5]OO){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	O(S[5]C[5]N[5]O)	110.3515	0.470	2	110.3515	0.221	2	110.3515	0.221	2	110.3515	0.221	2	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	4:3:1:1:	4:3:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	S[5]-4:N[5]-3:C-3:	S[5]-4:	S[5](C[5]C[5]CH)(N[5]N[5]C)(O)2	N[5](S[5]C[5]OO)(N[5]C[5]H)(CCO)	O(S[5]C[5]N[5]O)	S[5](C[5]C[5]CH)(N[5]N[5]C)(O)2{3|H<1>}	N[5](S[5]C[5]OO)(N[5]C[5]H)(CCO){1|C<4>,3|H<1>}	O(S[5]C[5]N[5]O)	110.4430	0.791	2	110.4430	0.625	2	110.4430	0.625	2	110.4430	0.625	2	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	4:3:1:1:	4:3:4:	4:	C[5,5]-4:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)2	N[5](S[5]C[5,5]OO)(C[5]C[5,5]O)(CH3)	O(S[5]C[5,5]N[5]O)	S[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)2{1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>}	N[5](S[5]C[5,5]OO)(C[5]C[5,5]O)(CH3){1|C<3>,1|O<2>,2|H<1>}	O(S[5]C[5,5]N[5]O)	109.0625	0.697	2	109.0625	0.485	2	109.0625	0.485	2	109.0625	0.485	2	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	4:3:1:1:	4:4:1:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,5]C[5]H)(S[5]C[5]OO)(H)	O(S[5]C[5]N[5]O)	S[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(S[5]C[5]OO)(H){1|C<3>,1|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.2695	0.398	2	109.2695	0.158	2	109.2695	0.158	2	109.2695	0.158	2	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]CH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]CH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|H<1>,4|C<4>}	O(S[5]C[5]N[5]O)	109.2575	0.754	2	109.2575	0.569	2	109.4593	0.366	79	109.4557	0.362	87	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.5310	0.461	39	109.5310	0.213	39	109.4593	0.366	79	109.4557	0.362	87	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[3]O)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[3]O){3|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.2265	1.077	2	109.2265	1.160	2	109.4593	0.366	79	109.4557	0.362	87	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O){3|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.7808	1.162	4	109.7808	1.349	4	109.4593	0.366	79	109.4557	0.362	87	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O){3|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.2230	1.790	2	109.2230	3.206	2	109.4593	0.366	79	109.4557	0.362	87	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.5945	0.659	6	109.5945	0.434	6	109.4593	0.366	79	109.4557	0.362	87	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O){3|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.4940	0.630	4	109.4940	0.396	4	109.4593	0.366	79	109.4557	0.362	87	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6]O)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6]O){3|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.3038	0.220	4	109.3038	0.049	4	109.4593	0.366	79	109.4557	0.362	87	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.2677	0.648	16	109.2677	0.420	16	109.4593	0.366	79	109.4557	0.362	87	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP2	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(S[5]C[5]OO)(CCO)	O(S[5]C[5]N[5]O)	S[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(S[5]C[5]OO)(CCO){1|C<4>,2|C<3>,3|H<1>}	O(S[5]C[5]N[5]O)	109.4197	0.603	8	109.4197	0.364	8	109.4197	0.364	8	109.4557	0.362	87	110.0388	1.185	373	110.0634	1.139	405
959	542	863	0:SP3_SP2_SP3	S[5,5]	N[5,5,6]	O	4:3:1:1:	4:4:4:	4:	C[5,5,6]-4:N[5,5,6]-3:O-1:O-1:	C[5,6,6]-4:S[5,5]-4:C[5,6]-4:	S[5,5]-4:	S[5,5](C[5,5,6]C[5,6,6]C[5,6]H)(N[5,5,6]C[5,6,6]C[5,6])(O)2	N[5,5,6](C[5,6,6]C[5,6,6]C[6]H)(S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]HH)	O(S[5,5]C[5,5,6]N[5,5,6]O)	S[5,5](C[5,5,6]C[5,6,6]C[5,6]H)(N[5,5,6]C[5,6,6]C[5,6])(O)2{1|C<3>,1|N<3>,6|H<1>}	N[5,5,6](C[5,6,6]C[5,6,6]C[6]H)(S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]HH){1|C<3>,1|N<3>,5|H<1>}	O(S[5,5]C[5,5,6]N[5,5,6]O)	109.9257	0.425	4	109.9257	0.181	4	109.9257	0.181	4	109.9595	0.111	6	109.9595	0.111	6	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5,5]	N[5,5,6]	O	4:3:1:1:	4:4:4:	4:	C[5,5,6]-4:N[5,5,6]-3:O-1:O-1:	S[5,5]-4:C[5,6]-4:C[5,6]-4:	S[5,5]-4:	S[5,5](C[5,5,6]C[5,6]2H)(N[5,5,6]C[5,6]2)(O)2	N[5,5,6](S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]HH)2	O(S[5,5]C[5,5,6]N[5,5,6]O)	S[5,5](C[5,5,6]C[5,6]2H)(N[5,5,6]C[5,6]2)(O)2{8|H<1>}	N[5,5,6](S[5,5]C[5,5,6]OO)(C[5,6]C[5,6]HH)2{5|H<1>}	O(S[5,5]C[5,5,6]N[5,5,6]O)	110.0270	0.011	2	110.0270	0.000	2	110.0270	0.000	2	109.9595	0.111	6	109.9595	0.111	6	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5,6]	N[5,5,6]	O	3:2:1:1:	4:4:4:	4:	N[5,5,6]-3:O[5,6]-2:O-1:O-1:	C[5,5]-4:C[5,6]-4:S[5,6]-4:	S[5,6]-4:	S[5,6](N[5,5,6]C[5,5]C[5,6])(O[5,6]C[5,5,6])(O)2	N[5,5,6](C[5,5]C[5,5,6]C[6a]H)(C[5,6]C[5,6]HH)(S[5,6]O[5,6]OO)	O(S[5,6]N[5,5,6]O[5,6]O)	S[5,6](N[5,5,6]C[5,5]C[5,6])(O[5,6]C[5,5,6])(O)2{1|C<3>,1|C<4>,4|H<1>}	N[5,5,6](C[5,5]C[5,5,6]C[6a]H)(C[5,6]C[5,6]HH)(S[5,6]O[5,6]OO){2|C<3>,3|H<1>}	O(S[5,6]N[5,5,6]O[5,6]O)	110.8660	1.167	2	110.8660	1.361	2	110.8660	1.361	2	110.8660	1.361	2	109.7695	2.834	4	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5,6]	N[5,5,6]	O	3:4:1:1:	4:4:4:	4:	N[5,5,6]-3:C[5,6]-4:O-1:O-1:	C[5,5]-4:C[5,6]-4:S[5,6]-4:	S[5,6]-4:	S[5,6](N[5,5,6]C[5,5]C[5,6])(C[5,6]C[5,5,6]HH)(O)2	N[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(S[5,6]C[5,6]OO)	O(S[5,6]N[5,5,6]C[5,6]O)	S[5,6](N[5,5,6]C[5,5]C[5,6])(C[5,6]C[5,5,6]HH)(O)2{1|C<4>,5|H<1>}	N[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(S[5,6]C[5,6]OO){5|H<1>}	O(S[5,6]N[5,5,6]C[5,6]O)	108.6730	1.527	2	108.6730	2.333	2	108.6730	2.333	2	108.6730	2.333	2	109.7695	2.834	4	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5,6]	O	3:3:1:1:	4:4:4:	4:	N[5,5,6]-3:C[5,6a]-3:O-1:O-1:	C[3x5,6]-4:C[5,6]-4:S[5]-4:	S[5]-4:	S[5](N[5,5,6]C[3x5,6]C[5,6])(C[5,6a]C[5,6a]C[6a])(O)2	N[5,5,6](C[3x5,6]C[5,6,6a]C[5,6a]C[5,5])(C[5,6]C[5,5,6]CH)(S[5]C[5,6a]OO)	O(S[5]N[5,5,6]C[5,6a]O)	S[5](N[5,5,6]C[3x5,6]C[5,6])(C[5,6a]C[5,6a]C[6a])(O)2{2|H<1>,3|C<3>,3|C<4>}	N[5,5,6](C[3x5,6]C[5,6,6a]C[5,6a]C[5,5])(C[5,6]C[5,5,6]CH)(S[5]C[5,6a]OO){1|H<1>,2|C<4>,4|C<3>}	O(S[5]N[5,5,6]C[5,6a]O)	111.3210	1.474	2	111.3210	2.172	2	111.3210	2.172	2	111.3210	2.172	2	111.3210	2.172	2	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:2:1:1:	4:4:4:	4:	N[5,5]-3:O[5]-2:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:	S[5]-4:	S[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)2	N[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(S[5]O[5]OO)	O(S[5]N[5,5]O[5]O)	S[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)2{1|C<4>,2|C<3>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(S[5]O[5]OO){2|C<3>,2|H<1>}	O(S[5]N[5,5]O[5]O)	111.4360	1.189	6	111.1654	2.226	8	111.1654	2.226	8	111.1654	2.226	8	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:2:1:1:	4:4:4:	4:	N[5,5]-3:O[5]-2:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:	S[5]-4:	S[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)2	N[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(S[5]O[5]OO)	O(S[5]N[5,5]O[5]O)	S[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)2{1|C<4>,3|C<3>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(S[5]O[5]OO){1|H<1>,3|C<3>}	O(S[5]N[5,5]O[5]O)	110.3535	2.599	2	111.1654	2.226	8	111.1654	2.226	8	111.1654	2.226	8	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:3:1:1:	3:4:4:	4:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S[5]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O)2	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)	O(S[5]C[5,6a]N[5,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O)2{1|C<4>,1|H<1>,5|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO){3|H<1>,4|C<3>}	O(S[5]C[5,6a]N[5,5]O)	108.9725	2.582	2	108.9725	6.665	2	108.9725	6.665	2	108.9725	6.665	2	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:3:1:1:	4:4:3:	4:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]C)	O(S[5]C[5,6a]N[5,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2{1|C<4>,1|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]C){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(S[5]C[5,6a]N[5,5]O)	109.9030	0.386	2	109.9030	0.149	2	109.9808	0.082	4	110.1738	0.142	6	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:3:1:1:	4:4:3:	4:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]O)	O(S[5]C[5,6a]N[5,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2{1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]O){3|H<1>,5|C<3>}	O(S[5]C[5,6a]N[5,5]O)	110.0585	0.272	2	110.0585	0.074	2	109.9808	0.082	4	110.1738	0.142	6	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:3:1:1:	4:4:3:	4:	N[5,5]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-3:	S[5]-4:	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2	N[5,5](C[5,5]C[6a]C[5]2)(S[5]N[5]OO)(C[5]N[5]H)	O(S[5]N[5,5]N[5]O)	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2{1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>}	N[5,5](C[5,5]C[6a]C[5]2)(S[5]N[5]OO)(C[5]N[5]H){1|C<4>,1|O<1>,4|C<3>}	O(S[5]N[5,5]N[5]O)	110.5600	0.115	2	110.5600	0.013	2	110.5600	0.013	2	110.1738	0.142	6	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:C[5,6]-4:S[5]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5,6])(O)2	N[5,5](C[5,5]C[5,6a]C[5]H)(C[5,6]C[5,6]C[6]H)(S[5]C[5,6a]OO)	O(S[5]C[5,6a]N[5,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5,6])(O)2{2|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]H)(C[5,6]C[5,6]C[6]H)(S[5]C[5,6a]OO){2|C<4>,3|C<3>,4|H<1>}	O(S[5]C[5,6a]N[5,5]O)	110.6160	0.123	2	110.6160	0.015	2	109.8425	0.858	4	110.0129	0.387	22	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:C[5,6]-4:S[5]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5,6])(O)2	N[5,5](C[5,5]C[5,6a]O[5]C)(C[5,6]C[5,6]C[6]H)(S[5]C[5,6a]OO)	O(S[5]C[5,6a]N[5,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5,6])(O)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N[5,5](C[5,5]C[5,6a]O[5]C)(C[5,6]C[5,6]C[6]H)(S[5]C[5,6a]OO){1|C<4>,2|H<1>,4|C<3>}	O(S[5]C[5,6a]N[5,5]O)	109.0690	0.409	2	109.0690	0.167	2	109.8425	0.858	4	110.0129	0.387	22	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]HH)	O(S[5]C[5,6a]N[5,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2{2|C<4>,3|C<3>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]HH){1|C<2>,1|H<1>,3|C<3>}	O(S[5]C[5,6a]N[5,5]O)	110.0745	0.342	2	110.1973	0.058	6	109.8899	0.250	10	110.0129	0.387	22	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]HH)	O(S[5]C[5,6a]N[5,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2{2|C<4>,3|C<3>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]HH){1|C<4>,1|H<1>,3|C<3>}	O(S[5]C[5,6a]N[5,5]O)	110.2588	0.205	4	110.1973	0.058	6	109.8899	0.250	10	110.0129	0.387	22	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]HH)	O(S[5]C[5,6a]N[5,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2{3|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]HH){1|H<1>,5|C<3>}	O(S[5]C[5,6a]N[5,5]O)	109.3510	0.611	2	109.3510	0.373	2	109.8899	0.250	10	110.0129	0.387	22	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5,5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C[5]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2	N[5,5](C[5,5]C[5,6a]O[5]C)(S[5]C[5,6a]OO)(C[5]C[5]CH)	O(S[5]C[5,6a]N[5,5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N[5,5](C[5,5]C[5,6a]O[5]C)(S[5]C[5,6a]OO)(C[5]C[5]CH){2|C<3>,2|H<1>}	O(S[5]C[5,6a]N[5,5]O)	109.5065	0.378	2	109.5065	0.143	2	109.8899	0.250	10	110.0129	0.387	22	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:3:1:1:	4:4:4:	4:	N[5,5]-3:N[5]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:	S[5]-4:	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(S[5]N[5]OO)	O(S[5]N[5,5]N[5]O)	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2{1|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(S[5]N[5]OO){2|C<3>,2|C<4>,3|H<1>}	O(S[5]N[5,5]N[5]O)	109.9920	1.342	2	110.2518	0.368	8	110.2518	0.368	8	110.0129	0.387	22	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:3:1:1:	4:4:4:	4:	N[5,5]-3:N[5]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:	S[5]-4:	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(S[5]N[5]OO)	O(S[5]N[5,5]N[5]O)	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2{1|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(S[5]N[5]OO){3|H<1>,4|C<3>}	O(S[5]N[5,5]N[5]O)	110.4600	0.371	4	110.2518	0.368	8	110.2518	0.368	8	110.0129	0.387	22	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:3:1:1:	4:4:4:	4:	N[5,5]-3:N[5]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S[5]-4:	S[5]-4:	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(S[5]N[5]OO)	O(S[5]N[5,5]N[5]O)	S[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)2{2|C<4>,5|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(S[5]N[5]OO){1|C<3>,6|H<1>}	O(S[5]N[5,5]N[5]O)	110.0950	0.057	2	110.2518	0.368	8	110.2518	0.368	8	110.0129	0.387	22	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:4:1:1:	4:4:4:	4:	N[5,5]-3:C[5]-4:O-1:O-1:	C[3x5,6]-4:C[5]-4:S[5]-4:	S[5]-4:	S[5](N[5,5]C[3x5,6]C[5])(C[5]C[3x5,6]HH)(O)2	N[5,5](C[3x5,6]C[3x5,6]C[5,6]O[5])(C[5]C[5]HH)(S[5]C[5]OO)	O(S[5]N[5,5]C[5]O)	S[5](N[5,5]C[3x5,6]C[5])(C[5]C[3x5,6]HH)(O)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	N[5,5](C[3x5,6]C[3x5,6]C[5,6]O[5])(C[5]C[5]HH)(S[5]C[5]OO){1|O<1>,3|C<4>,4|H<1>}	O(S[5]N[5,5]C[5]O)	109.4745	1.668	2	109.5952	2.246	4	109.5952	2.246	4	109.4170	1.438	6	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:4:1:1:	4:4:4:	4:	N[5,5]-3:C[5]-4:O-1:O-1:	C[3x5,6]-4:C[5]-4:S[5]-4:	S[5]-4:	S[5](N[5,5]C[3x5,6]C[5])(C[5]C[3x5,6]HH)(O)2	N[5,5](C[3x5,6]C[3x5,6]C[5,6]O[5])(C[5]C[5]HH)(S[5]C[5]OO)	O(S[5]N[5,5]C[5]O)	S[5](N[5,5]C[3x5,6]C[5])(C[5]C[3x5,6]HH)(O)2{1|O<2>,2|H<1>,4|C<4>}	N[5,5](C[3x5,6]C[3x5,6]C[5,6]O[5])(C[5]C[5]HH)(S[5]C[5]OO){1|O<2>,3|C<4>,5|H<1>}	O(S[5]N[5,5]C[5]O)	109.7160	1.974	2	109.5952	2.246	4	109.5952	2.246	4	109.4170	1.438	6	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	3:4:1:1:	4:4:4:	4:	N[5,5]-3:C[5]-4:O-1:O-1:	C[5,5,6]-4:C[5]-4:S[5]-4:	S[5]-4:	S[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]HH)(O)2	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(S[5]C[5]OO)	O(S[5]N[5,5]C[5]O)	S[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]HH)(O)2{1|C<4>,2|H<1>,4|C<3>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(S[5]C[5]OO){1|C<4>,1|I<1>,2|C<3>,4|H<1>}	O(S[5]N[5,5]C[5]O)	109.0605	0.265	2	109.0605	0.070	2	109.0605	0.070	2	109.4170	1.438	6	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	4:3:1:1:	4:4:4:	4:	C[5,6,6]-4:N[5,5]-3:O-1:O-1:	C[5,5,6,6]-4:S[5]-4:C[5]-4:	S[5]-4:	S[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(O)2	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(S[5]C[5,6,6]OO)(C[5]C[5]HH)	O(S[5]C[5,6,6]N[5,5]O)	S[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(O)2{1|C<3>,4|C<4>,5|H<1>}	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(S[5]C[5,6,6]OO)(C[5]C[5]HH){1|C<2>,1|C<3>,1|O<2>,2|C<4>,6|H<1>}	O(S[5]C[5,6,6]N[5,5]O)	110.0920	1.611	2	110.5542	1.694	6	110.5542	1.694	6	110.5542	1.694	6	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,5]	O	4:3:1:1:	4:4:4:	4:	C[5,6,6]-4:N[5,5]-3:O-1:O-1:	C[5,5,6,6]-4:S[5]-4:C[5]-4:	S[5]-4:	S[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(O)2	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(S[5]C[5,6,6]OO)(C[5]C[5]HH)	O(S[5]C[5,6,6]N[5,5]O)	S[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(O)2{2|C<3>,3|C<4>,5|H<1>}	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(S[5]C[5,6,6]OO)(C[5]C[5]HH){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	O(S[5]C[5,6,6]N[5,5]O)	110.7853	1.321	4	110.5542	1.694	6	110.5542	1.694	6	110.5542	1.694	6	110.1684	1.273	50	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,6,6]	O	3:2:1:1:	4:4:4:	4:	N[5,6,6]-3:O[5]-2:O-1:O-1:	C[5,3x6]-4:C[6,6]-4:S[5]-4:	S[5]-4:	S[5](N[5,6,6]C[5,3x6]C[6,6])(O[5]C[5])(O)2	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[3x6]HH)(S[5]O[5]OO)	O(S[5]N[5,6,6]O[5]O)	S[5](N[5,6,6]C[5,3x6]C[6,6])(O[5]C[5])(O)2{3|C<4>,4|H<1>}	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[6,6]C[3x6]HH)(S[5]O[5]OO){2|C<4>,7|H<1>}	O(S[5]N[5,6,6]O[5]O)	112.1480	2.851	2	112.1480	8.129	2	112.1480	8.129	2	112.1480	8.129	2	112.1480	8.129	2	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,6]	O	3:3:1:1:	3:4:3:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:S[5]-4:C[6]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]C)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]C){1|C<4>,2|C<3>,3|H<1>}	O(S[5]C[5,6a]N[5,6]O)	110.9045	0.364	2	110.9045	0.133	2	110.9045	0.133	2	110.9045	0.133	2	110.6713	1.532	28	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,6]	O	3:3:1:1:	3:4:4:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-3:S[5]-4:C[6]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]HO)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(C[6]C[6]HO){1|C<4>,2|C<3>,3|H<1>}	O(S[5]C[5,6a]N[5,6]O)	110.3175	0.693	4	110.3175	0.481	4	110.3175	0.481	4	110.3175	0.481	4	110.6713	1.532	28	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,6]	O	3:3:1:1:	4:4:3:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[5]-4:C[6]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(S[5]C[5,6a]OO)(C[6]C[6a]N[6])	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|N<2>,2|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(S[5]C[5,6a]OO)(C[6]C[6a]N[6]){6|C<3>}	O(S[5]C[5,6a]N[5,6]O)	110.5790	0.582	4	110.5790	0.339	4	110.5790	0.339	4	110.5790	0.339	4	110.6713	1.532	28	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,6]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:C[6,6]-4:S[5]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6,6])(O)2	N[5,6](C[5,6]C[5,6a]C[6a]C[6])(C[6,6]N[6,6]C[6]H)(S[5]C[5,6a]OO)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6,6])(O)2{1|N<3>,2|H<1>,5|C<3>}	N[5,6](C[5,6]C[5,6a]C[6a]C[6])(C[6,6]N[6,6]C[6]H)(S[5]C[5,6a]OO){1|H<1>,8|C<3>}	O(S[5]C[5,6a]N[5,6]O)	111.6145	3.403	2	111.6145	11.582	2	111.6145	11.582	2	111.2294	2.473	10	110.6713	1.532	28	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,6]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S[5]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6]C)(C[6]C[6a]C[6]H)(S[5]C[5,6a]OO)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{2|H<1>,3|C<3>,3|C<4>}	N[5,6](C[5,6]C[5,6a]C[6]C)(C[6]C[6a]C[6]H)(S[5]C[5,6a]OO){4|H<1>,5|C<3>}	O(S[5]C[5,6a]N[5,6]O)	110.3725	1.002	2	110.3725	1.004	2	110.3725	1.004	2	111.2294	2.473	10	110.6713	1.532	28	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,6]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[5]-4:C[6]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6,6]O)(S[5]C[5,6a]OO)(C[6]C[6]CH)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5,6a]C[6,6]O)(S[5]C[5,6a]OO)(C[6]C[6]CH){2|C<3>,2|C<4>,3|H<1>}	O(S[5]C[5,6a]N[5,6]O)	111.6195	2.019	2	111.6195	4.076	2	111.3372	1.620	4	111.2294	2.473	10	110.6713	1.532	28	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,6]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[5]-4:C[6]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2	N[5,6](C[5,6]C[5,6a]C[6]C)(S[5]C[5,6a]OO)(C[6]C[6]HH)	O(S[5]C[5,6a]N[5,6]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)2{2|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6a]C[6]C)(S[5]C[5,6a]OO)(C[6]C[6]HH){1|Br<1>,2|H<1>,3|C<3>}	O(S[5]C[5,6a]N[5,6]O)	111.0550	0.682	2	111.0550	0.465	2	111.3372	1.620	4	111.2294	2.473	10	110.6713	1.532	28	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,6]	O	3:3:1:1:	4:4:4:	4:	N[5,6]-3:N[5]-3:O-1:O-1:	C[5,6]-4:C[6]-4:S[5]-4:	S[5]-4:	S[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O)2	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(S[5]N[5]OO)	O(S[5]N[5,6]N[5]O)	S[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O)2{2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(S[5]N[5]OO){1|C<4>,3|C<3>,4|H<1>}	O(S[5]N[5,6]N[5]O)	111.4855	1.694	2	111.4855	2.868	2	111.4855	2.868	2	111.2294	2.473	10	110.6713	1.532	28	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,6]	O	3:4:1:1:	4:4:4:	4:	N[5,6]-3:C[5]-4:O-1:O-1:	C[5,5,6,6]-4:C[6]-4:S[5]-4:	S[5]-4:	S[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[3x5,6]HH)(O)2	N[5,6](C[5,5,6,6]C[3x5,6]C[5,6]O[6])(C[6]C[6]HH)(S[5]C[5]OO)	O(S[5]N[5,6]C[5]O)	S[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[3x5,6]HH)(O)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	N[5,6](C[5,5,6,6]C[3x5,6]C[5,6]O[6])(C[6]C[6]HH)(S[5]C[5]OO){1|O<1>,4|C<4>,4|H<1>}	O(S[5]N[5,6]C[5]O)	110.0670	1.684	2	110.3795	3.267	4	110.3795	3.267	4	110.1382	1.497	8	110.6713	1.532	28	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,6]	O	3:4:1:1:	4:4:4:	4:	N[5,6]-3:C[5]-4:O-1:O-1:	C[5,5,6,6]-4:C[6]-4:S[5]-4:	S[5]-4:	S[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[3x5,6]HH)(O)2	N[5,6](C[5,5,6,6]C[3x5,6]C[5,6]O[6])(C[6]C[6]HH)(S[5]C[5]OO)	O(S[5]N[5,6]C[5]O)	S[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[3x5,6]HH)(O)2{1|O<2>,2|H<1>,4|C<4>}	N[5,6](C[5,5,6,6]C[3x5,6]C[5,6]O[6])(C[6]C[6]HH)(S[5]C[5]OO){1|O<2>,4|C<4>,5|H<1>}	O(S[5]N[5,6]C[5]O)	110.6920	2.564	2	110.3795	3.267	4	110.3795	3.267	4	110.1382	1.497	8	110.6713	1.532	28	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5,6]	O	3:4:1:1:	4:4:4:	4:	N[5,6]-3:C[5]-4:O-1:O-1:	C[5,6]-4:C[6]-4:S[5]-4:	S[5]-4:	S[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)2	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(S[5]C[5]OO)	O(S[5]N[5,6]C[5]O)	S[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)2{1|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(S[5]C[5]OO){1|C<3>,1|N<3>,6|H<1>}	O(S[5]N[5,6]C[5]O)	109.8970	0.268	4	109.8970	0.072	4	109.8970	0.072	4	110.1382	1.497	8	110.6713	1.532	28	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:2:1:1:	4:4:1:	4:	N[5]-3:N[5]-2:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]H)(N[5]C[5])(O)2	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H)	O(S[5]N[5]2O)	S[5](N[5]C[5]H)(N[5]C[5])(O)2{1|C<3>,1|H<1>,1|N<3>}	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H){1|N<3>,2|C<3>}	O(S[5]N[5]2O)	110.4905	0.725	2	110.4905	0.525	2	110.4905	0.525	2	111.4819	2.765	20	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:2:1:1:	4:4:1:	4:	N[5]-3:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]H)(O[5]C[5])(O)2	N[5](C[5]C[5]CC)(S[5]O[5]OO)(H)	O(S[5]N[5]O[5]O)	S[5](N[5]C[5]H)(O[5]C[5])(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(S[5]O[5]OO)(H){2|H<1>}	O(S[5]N[5]O[5]O)	112.0205	2.999	4	112.0205	8.997	4	111.5921	2.930	18	111.4819	2.765	20	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:2:1:1:	4:4:1:	4:	N[5]-3:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]H)(O[5]C[5])(O)2	N[5](C[5]C[5]CH)(S[5]O[5]OO)(H)	O(S[5]N[5]O[5]O)	S[5](N[5]C[5]H)(O[5]C[5])(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(S[5]O[5]OO)(H){1|C<3>,1|H<1>}	O(S[5]N[5]O[5]O)	111.0115	0.138	2	111.1567	0.875	6	111.5921	2.930	18	111.4819	2.765	20	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:2:1:1:	4:4:1:	4:	N[5]-3:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]H)(O[5]C[5])(O)2	N[5](C[5]C[5]CH)(S[5]O[5]OO)(H)	O(S[5]N[5]O[5]O)	S[5](N[5]C[5]H)(O[5]C[5])(O)2{1|C<4>,1|P<4>,2|H<1>}	N[5](C[5]C[5]CH)(S[5]O[5]OO)(H){1|H<1>,1|P<4>}	O(S[5]N[5]O[5]O)	111.2293	1.196	4	111.1567	0.875	6	111.5921	2.930	18	111.4819	2.765	20	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:2:1:1:	4:4:1:	4:	N[5]-3:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]H)(O[5]C[5])(O)2	N[5](C[5]C[6a]2C[5])(S[5]O[5]OO)(H)	O(S[5]N[5]O[5]O)	S[5](N[5]C[5]H)(O[5]C[5])(O)2{2|C<3>,2|H<1>}	N[5](C[5]C[6a]2C[5])(S[5]O[5]OO)(H){2|H<1>,4|C<3>}	O(S[5]N[5]O[5]O)	111.0435	2.913	2	111.0435	8.483	2	111.5921	2.930	18	111.4819	2.765	20	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:2:1:1:	4:4:1:	4:	N[5]-3:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]H)(O[5]C[5])(O)2	N[5](C[5]C[6a]C[5]C)(S[5]O[5]OO)(H)	O(S[5]N[5]O[5]O)	S[5](N[5]C[5]H)(O[5]C[5])(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(S[5]O[5]OO)(H){2|C<3>,2|H<1>}	O(S[5]N[5]O[5]O)	111.0035	1.712	2	111.0035	2.931	2	111.5921	2.930	18	111.4819	2.765	20	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:2:1:1:	4:4:1:	4:	N[5]-3:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]H)(O[5]C[5])(O)2	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H)	O(S[5]N[5]O[5]O)	S[5](N[5]C[5]H)(O[5]C[5])(O)2{1|C<3>,1|P<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H){1|H<1>,1|P<4>,2|C<3>}	O(S[5]N[5]O[5]O)	112.4790	0.571	2	112.3852	0.452	4	111.5921	2.930	18	111.4819	2.765	20	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:2:1:1:	4:4:1:	4:	N[5]-3:O[5]-2:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]H)(O[5]C[5])(O)2	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H)	O(S[5]N[5]O[5]O)	S[5](N[5]C[5]H)(O[5]C[5])(O)2{2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H){1|H<1>,3|C<3>}	O(S[5]N[5]O[5]O)	112.2915	0.998	2	112.3852	0.452	4	111.5921	2.930	18	111.4819	2.765	20	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:3:3:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C[6a]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)2{1|H<1>,1|O<1>,4|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|N<3>,4|C<3>}	O(S[5]C[5,6a]N[5]O)	109.9805	1.942	2	109.9805	3.773	2	109.9805	3.773	2	109.9805	3.773	2	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:C[5]-3:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(CH3)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|H<1>,3|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(CH3){2|C<3>}	O(S[5]C[5,6a]N[5]O)	110.1135	0.284	2	110.1135	0.080	2	110.1135	0.080	2	110.1135	0.080	2	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H){1|C<4>,1|H<1>,5|C<3>}	O(S[5]C[5,6a]N[5]O)	110.9855	1.876	4	111.0951	2.231	10	111.0623	1.489	16	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H){1|C<4>,2|H<1>,4|C<3>}	O(S[5]C[5,6a]N[5]O)	111.8185	1.397	2	111.0951	2.231	10	111.0623	1.489	16	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(H){1|H<1>,6|C<3>}	O(S[5]C[5,6a]N[5]O)	110.8430	1.440	4	111.0951	2.231	10	111.0623	1.489	16	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,6a]2N[5])(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2{1|H<1>,1|N<3>,3|C<3>}	N[5](C[5,5]C[5,6a]2N[5])(S[5]C[5,6a]OO)(H){6|C<3>}	O(S[5]C[5,6a]N[5]O)	110.6590	1.263	2	110.6590	1.595	2	111.0623	1.489	16	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,6a]C[5,6]C[5])(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(S[5]C[5,6a]OO)(H){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	O(S[5]C[5,6a]N[5]O)	111.2575	0.245	2	111.2575	0.060	2	111.0623	1.489	16	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(S[5]C[5,6a]OO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|F<1>}	O(S[5]C[5,6a]N[5]O)	111.1065	0.426	2	111.1065	0.182	2	111.0623	1.489	16	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<2>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.9250	0.296	2	110.8608	0.998	6	110.6153	1.256	26	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H){2|C<3>}	O(S[5]C[5,6a]N[5]O)	111.5630	1.389	2	110.8608	0.998	6	110.6153	1.256	26	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|H<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H){2|C<3>}	O(S[5]C[5,6a]N[5]O)	111.0945	0.357	2	110.8608	0.998	6	110.6153	1.256	26	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a]OO)(H){2|C<3>}	O(S[5]C[5,6a]N[5]O)	110.6502	1.384	6	110.6502	1.916	6	110.6153	1.256	26	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]C[5]H)(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]C[5]H)(S[5]C[5,6a]OO)(H){1|H<1>,2|C<3>,2|C<4>}	O(S[5]C[5,6a]N[5]O)	109.4500	0.707	2	109.4500	0.500	2	110.6153	1.256	26	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]C[5a]C)(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[5a]C)(S[5]C[5,6a]OO)(H){4|C<3>}	O(S[5]C[5,6a]N[5]O)	110.2905	1.319	4	110.2905	1.739	4	110.6153	1.256	26	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]C[6a]2)(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]2)(S[5]C[5,6a]OO)(H){6|C<3>}	O(S[5]C[5,6a]N[5]O)	111.2670	0.178	4	111.2670	0.032	4	110.6153	1.256	26	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(H){4|C<3>}	O(S[5]C[5,6a]N[5]O)	111.3715	0.480	2	111.3715	0.231	2	110.6153	1.256	26	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O)2	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O)2{1|C<4>,4|C<3>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H){2|C<3>}	O(S[5]C[5,6a]N[5]O)	109.5300	1.441	2	109.5300	2.077	2	110.6153	1.256	26	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(O)2	N[5](S[5]C[5,6a]OO)2(H)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(O)2{1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)2(H){2|C<3>}	O(S[5]C[5,6a]N[5]O)	108.3882	1.043	4	108.3882	1.087	4	108.3882	1.087	4	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2	N[5](C[5]C[5]CH)(S[5]N[5]OO)(H)	O(S[5]N[5]2O)	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2{1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(S[5]N[5]OO)(H){1|C<4>,2|H<1>}	O(S[5]N[5]2O)	110.0330	1.048	2	110.0330	1.098	2	111.1628	5.088	12	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2	N[5](C[5]C[5a]C[6a]C[5])(S[5]N[5]OO)(H)	O(S[5]N[5]2O)	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2{1|O<1>,2|C<3>}	N[5](C[5]C[5a]C[6a]C[5])(S[5]N[5]OO)(H){1|C<4>,1|O<1>,4|C<3>}	O(S[5]N[5]2O)	112.0975	1.817	2	112.0975	3.300	2	111.1628	5.088	12	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H)	O(S[5]N[5]2O)	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H){1|H<1>,2|C<3>,2|C<4>}	O(S[5]N[5]2O)	110.9055	2.327	4	110.9055	5.414	4	111.1628	5.088	12	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]H)2(O)2	N[5](C[5]C[5]CH)(S[5]N[5]OO)(H)	O(S[5]N[5]2O)	S[5](N[5]C[5]H)2(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(S[5]N[5]OO)(H){1|C<3>,2|H<1>}	O(S[5]N[5]2O)	111.7965	4.884	2	111.7965	23.853	2	111.1628	5.088	12	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:1:	4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:H-1:	S[5]-4:	S[5](N[5]C[5]H)2(O)2	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H)	O(S[5]N[5]2O)	S[5](N[5]C[5]H)2(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H){1|C<4>,2|C<3>,2|H<1>}	O(S[5]N[5]2O)	111.2385	2.469	2	111.2385	6.094	2	111.1628	5.088	12	110.6983	2.442	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:2:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-2:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CC[6a])	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|S<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CC[6a]){2|C<3>}	O(S[5]C[5,6a]N[5]O)	110.8010	0.286	2	110.8010	0.082	2	110.8010	0.082	2	108.4040	4.723	6	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:2:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	S[5]-4:S[5]-4:O-2:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]O)(O)2	N[5](S[5]C[5,6a]OO)2(OH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]O)(O)2{1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)2(OH){2|C<3>}	O(S[5]C[5,6a]N[5]O)	107.2055	1.449	4	107.2055	2.099	4	107.2055	2.099	4	108.4040	4.723	6	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:3:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C[6a]-3:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)2	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a]OO)(C[6a]C[6a]2)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)2{1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a]OO)(C[6a]C[6a]2){1|H<1>,1|N<2>,4|C<3>}	O(S[5]C[5,6a]N[5]O)	111.0945	1.157	4	111.0945	1.339	4	111.0945	1.339	4	110.4553	2.065	6	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:3:	4:	C[5]-3:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]H)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]H)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,3|H<1>}	O(S[5]C[5]N[5]O)	109.1770	1.187	2	109.1770	1.408	2	109.1770	1.408	2	110.4553	2.065	6	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[3x6]-4:S[5]-4:S[5]-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[3x6]S[5])(O)2	N[5](C[3x6]C[6,6]3)(S[5]C[5,6a]OO)2	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[3x6]S[5])(O)2{1|H<1>,2|C<3>,2|O<1>,3|C<4>}	N[5](C[3x6]C[6,6]3)(S[5]C[5,6a]OO)2{2|C<3>,3|C<4>,6|H<1>}	O(S[5]C[5,6a]N[5]O)	110.0757	0.488	4	110.0757	0.238	4	110.0757	0.238	4	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(O)2	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(CH3)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(O)2{1|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(S[5]C[5,6a]OO)(CH3){1|I<1>,5|C<3>}	O(S[5]C[5,6a]N[5]O)	110.5675	0.757	2	110.5675	0.574	2	110.5675	0.574	2	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(CCHH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(CCHH){2|C<3>}	O(S[5]C[5,6a]N[5]O)	110.7590	1.493	2	110.7590	2.230	2	110.9773	1.540	42	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a]OO)(CC3)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a]OO)(CC3){2|C<3>}	O(S[5]C[5,6a]N[5]O)	111.1570	2.483	2	111.1570	6.167	2	110.9773	1.540	42	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CCHH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|F<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CCHH){4|C<3>}	O(S[5]C[5,6a]N[5]O)	111.7365	1.917	4	111.7365	3.676	4	110.9773	1.540	42	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CH3)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|F<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CH3){4|C<3>}	O(S[5]C[5,6a]N[5]O)	111.6260	1.860	2	111.6260	3.458	2	110.9773	1.540	42	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]HN)(S[5]C[5,6a]OO)(CCHH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HN)(S[5]C[5,6a]OO)(CCHH){2|C<3>}	O(S[5]C[5,6a]N[5]O)	110.9029	0.496	8	110.9029	0.246	8	110.9773	1.540	42	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]HN)(S[5]C[5,6a]OO)(CC[6a]HH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HN)(S[5]C[5,6a]OO)(CC[6a]HH){2|C<3>}	O(S[5]C[5,6a]N[5]O)	111.4520	0.675	4	111.4520	0.456	4	110.9773	1.540	42	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]HO)(S[5]C[5,6a]OO)(CC[6a]HH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|O<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HO)(S[5]C[5,6a]OO)(CC[6a]HH){2|C<3>}	O(S[5]C[5,6a]N[5]O)	111.0660	4.439	2	111.0660	19.707	2	110.9773	1.540	42	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CCHH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|S<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CCHH){2|C<3>}	O(S[5]C[5,6a]N[5]O)	110.9565	0.403	8	110.9565	0.163	8	110.9773	1.540	42	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	C[5,6a]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CC[6a]HH)	O(S[5]C[5,6a]N[5]O)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)2{1|S<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CC[6a]HH){2|C<3>}	O(S[5]C[5,6a]N[5]O)	110.4203	0.998	10	110.4203	0.997	10	110.9773	1.540	42	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:C-4:	S[5]-4:	S[5](N[5]C[5,5]C)2(O)2	N[5](C[5,5]C[5,5]C[5]H)(S[5]N[5]OO)(CCCH)	O(S[5]N[5]2O)	S[5](N[5]C[5,5]C)2(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(S[5]N[5]OO)(CCCH){3|C<3>,3|H<1>}	O(S[5]N[5]2O)	110.7345	1.462	2	110.7345	2.136	2	110.7345	2.136	2	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2	N[5](C[5]C[5]CH)(S[5]N[5]OO)(CC[6a]HH)	O(S[5]N[5]2O)	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(S[5]N[5]OO)(CC[6a]HH){1|C<3>,2|H<1>}	O(S[5]N[5]2O)	111.2905	2.721	4	111.2905	7.405	4	111.1849	2.550	12	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2	N[5](C[5]C[5]HH)(S[5]N[5]OO)(CC[6a]HH)	O(S[5]N[5]2O)	S[5](N[5]C[5]C)(N[5]C[5]H)(O)2{1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(S[5]N[5]OO)(CC[6a]HH){1|C<3>,2|H<1>}	O(S[5]N[5]2O)	110.2765	0.347	2	110.2765	0.121	2	111.1849	2.550	12	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](N[5]C[5]C)2(O)2	N[5](C[5]C[5]CH)(S[5]N[5]OO)(CC3)	O(S[5]N[5]2O)	S[5](N[5]C[5]C)2(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(S[5]N[5]OO)(CC3){1|C<3>,1|C<4>,1|H<1>}	O(S[5]N[5]2O)	111.4100	0.515	2	111.4100	0.265	2	111.1849	2.550	12	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](N[5]C[5]C)2(O)2	N[5](C[5]C[5]HH)(S[5]N[5]OO)(CC3)	O(S[5]N[5]2O)	S[5](N[5]C[5]C)2(O)2{1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(S[5]N[5]OO)(CC3){1|C<3>,1|C<4>,1|H<1>}	O(S[5]N[5]2O)	111.4800	1.457	2	111.4800	2.122	2	111.1849	2.550	12	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:3:1:1:	4:4:4:	4:	N[5]-3:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](N[5]C[5]C)2(O)2	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(CC3)	O(S[5]N[5]2O)	S[5](N[5]C[5]C)2(O)2{1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(CC3){1|C<4>,2|C<3>,2|H<1>}	O(S[5]N[5]2O)	111.3620	1.138	2	111.3620	1.296	2	111.1849	2.550	12	110.9383	1.619	62	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:4:1:1:	4:3:4:	4:	N[5]-3:C[5]-4:O-1:O-1:	C[5,5,6]-4:C[5a]-3:S[5]-4:	S[5]-4:	S[5](N[5]C[5,5,6]C[5a])(C[5]C[3x5,6]HH)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5a]C[5a]N[5a])(S[5]C[5]OO)	O(S[5]C[5]N[5]O)	S[5](N[5]C[5,5,6]C[5a])(C[5]C[3x5,6]HH)(O)2{1|C<3>,1|H<1>,1|N<2>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5a]C[5a]N[5a])(S[5]C[5]OO){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	O(S[5]C[5]N[5]O)	110.2415	1.334	2	110.2415	1.780	2	110.2415	1.780	2	110.2415	1.780	2	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	3:4:1:1:	4:4:4:	4:	N[5]-3:C[5]-4:O-1:O-1:	C[5,5,6]-4:C[6]-4:S[5]-4:	S[5]-4:	S[5](N[5]C[5,5,6]C[6])(C[5]C[3x5,6]HH)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[6]C[6]O[6]H)(S[5]C[5]OO)	O(S[5]C[5]N[5]O)	S[5](N[5]C[5,5,6]C[6])(C[5]C[3x5,6]HH)(O)2{1|O<2>,2|H<1>,4|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[6]C[6]O[6]H)(S[5]C[5]OO){1|C<3>,5|C<4>,5|H<1>}	O(S[5]C[5]N[5]O)	110.1250	2.503	2	110.1250	6.266	2	110.1250	6.266	2	110.1250	6.266	2	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	4:3:1:1:	3:4:4:	4:	C[5,5]-4:N[5]-3:O-1:O-1:	C[5,6a]-3:S[5]-4:C-4:	S[5]-4:	S[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5,5]OO)(CH3)	O(S[5]C[5,5]N[5]O)	S[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)2{1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5,5]OO)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(S[5]C[5,5]N[5]O)	109.1960	1.860	2	109.1960	3.458	2	109.1960	3.458	2	109.1960	3.458	2	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	4:3:1:1:	4:4:1:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5]-4:S[5]-4:H-1:	S[5]-4:	S[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O)2	N[5](C[5,5]C[5,5]C[5]H)(S[5]C[5]OO)(H)	O(S[5]C[5]N[5]O)	S[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(S[5]C[5]OO)(H){1|C<3>,1|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.9200	0.445	2	109.9200	0.198	2	109.9200	0.198	2	109.9200	0.198	2	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	4:3:1:1:	4:4:2:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:S-2:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]S)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]S)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC){2|Cl<1>,2|H<1>,3|C<4>}	O(S[5]C[5]N[5]O)	108.5390	0.870	2	109.1170	0.448	8	109.1170	0.448	8	109.1170	0.448	8	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	4:3:1:1:	4:4:2:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:S-2:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]S)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]S)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC){2|H<1>,2|O<2>,3|C<4>}	O(S[5]C[5]N[5]O)	109.4070	0.409	4	109.1170	0.448	8	109.1170	0.448	8	109.1170	0.448	8	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	4:3:1:1:	4:4:2:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:S-2:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]S)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]S)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC){3|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.1150	0.933	2	109.1170	0.448	8	109.1170	0.448	8	109.1170	0.448	8	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.3460	0.544	30	109.3460	0.296	30	109.4709	0.482	58	109.4709	0.482	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O){3|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.7730	1.044	2	109.7730	1.089	2	109.4709	0.482	58	109.4709	0.482	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O){3|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.4890	0.885	2	109.4890	0.784	2	109.4709	0.482	58	109.4709	0.482	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,6]O)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,6]O){3|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.8568	0.350	8	109.8568	0.123	8	109.4709	0.482	58	109.4709	0.482	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.6470	0.902	4	109.6470	0.813	4	109.4709	0.482	58	109.4709	0.482	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O){3|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.4675	1.125	6	109.4675	1.265	6	109.4709	0.482	58	109.4709	0.482	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.1885	2.235	2	109.3605	1.066	6	109.4709	0.482	58	109.4709	0.482	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	4:3:1:1:	4:4:3:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5,5,6]-4:S[5]-4:C-3:	S[5]-4:	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	O(S[5]C[5]N[5]O)	S[5](C[5]C[3x5,6]HH)(N[5]C[5,5,6]C)(O)2{1|H<1>,3|C<4>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,4|H<1>}	O(S[5]C[5]N[5]O)	109.4465	0.287	4	109.3605	1.066	6	109.4709	0.482	58	109.4709	0.482	58	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	4:3:1:1:	4:4:4:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](C[5]C[5]CH)(N[5]C[5]C)(O)2	N[5](C[5]C[5]HH)(S[5]C[5]OO)(CC[3]HH)	O(S[5]C[5]N[5]O)	S[5](C[5]C[5]CH)(N[5]C[5]C)(O)2{4|H<1>}	N[5](C[5]C[5]HH)(S[5]C[5]OO)(CC[3]HH){1|C<4>,3|H<1>}	O(S[5]C[5]N[5]O)	109.0525	1.593	2	109.0525	2.538	2	109.7400	2.360	4	109.7400	2.360	4	110.3497	2.217	234	110.3522	2.015	326
959	542	863	0:SP3_SP2_SP3	S[5]	N[5]	O	4:3:1:1:	4:4:4:	4:	C[5]-4:N[5]-3:O-1:O-1:	C[5]-4:S[5]-4:C-4:	S[5]-4:	S[5](C[5]C[5]HH)(N[5]C[5]C)(O)2	N[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(CH3)	O(S[5]C[5]N[5]O)	S[5](C[5]C[5]HH)(N[5]C[5]C)(O)2{1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(CH3){2|C<3>,4|H<1>}	O(S[5]C[5]N[5]O)	110.4275	1.628	2	110.4275	2.652	2	109.7400	2.360	4	109.7400	2.360	4	110.3497	2.217	234	110.3522	2.015	326