983	643	992	0:SP1_SP2_SP3	C	C[6a]	P	3:4:	3:3:2:	2:2:2:1:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:C-2:	C-2:O-2:O-2:O-1:	C(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(CP)	P(CC[6a])(OC)2(O)	C(C[6a]C[6a]2)(PO3)	C[6a](C[6a]C[6a]H)2(CP){1|C<3>,2|H<1>}	P(CC[6a])(OC)2(O)	111.3255	2.871	4	111.3255	8.244	4	111.3255	8.244	4	111.3255	8.244	4	110.9447	6.049	6	110.9447	6.049	6
983	643	992	0:SP1_SP2_SP3	C	C[6a]	P	3:4:	3:3:2:	3:3:2:3:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:C-2:N-3:	C(C[6a]C[6a]2)(PC[6a]2N)	C[6a](C[6a]C[6a]H)2(CP)	P(C[6a]C[6a]2)2(CC[6a])(NSiH)	C(C[6a]C[6a]2)(PC[6a]2N)	C[6a](C[6a]C[6a]H)2(CP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(CC[6a])(NSiH)	111.5560	0.000	1	111.5560	0.000	1	111.5560	0.000	1	111.5560	0.000	1	110.9447	6.049	6	110.9447	6.049	6
983	643	992	0:SP1_SP2_SP3	C	C[6a]	P	3:4:	3:3:2:	3:3:3:2:	C[6a]-3:P-4:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:C[6a]-3:C-2:	C(C[6a]C[6a]2)(PC[6a]3)	C[6a](C[6a]C[6a]H)2(CP)	P(C[6a]C[6a]2)3(CC[6a])	C(C[6a]C[6a]2)(PC[6a]3)	C[6a](C[6a]C[6a]H)2(CP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)3(CC[6a])	108.8100	0.000	1	108.8100	0.000	1	108.8100	0.000	1	108.8100	0.000	1	110.9447	6.049	6	110.9447	6.049	6
983	658	983	0:SP1_SP1_SP3	C	Si[6]	C	4:2:	4:4:3:2:	2:1:	Si[6]-4:C-2:	C[6]-4:C[6]-4:C[6a]-3:C-2:	C-2:H-1:	C(Si[6]C[6a]C[6]2)(CH)	Si[6](C[6]Si[6]HH)2(C[6a]C[6a]2)(CC)	C(CSi[6])(H)	C(Si[6]C[6a]C[6]2)(CH)	Si[6](C[6]Si[6]HH)2(C[6a]C[6a]2)(CC){1|C<4>,2|C<2>,2|H<1>,4|C<3>}	C(CSi[6])(H)	174.7253	1.618	3	174.7253	2.618	3	174.7253	2.618	3	174.7253	2.618	3	174.4400	6.759	6	174.4400	6.759	6
983	658	983	0:SP1_SP1_SP3	C	Si[6]	C	4:2:	4:4:3:2:	2:4:	Si[6]-4:C-2:	C[6]-4:C[6]-4:C[6a]-3:C-2:	C-2:Si-4:	C(Si[6]C[6a]C[6]2)(CSi)	Si[6](C[6]Si[6]HH)2(C[6a]C[6a]2)(CC)	C(CSi[6])(SiC3)	C(Si[6]C[6a]C[6]2)(CSi)	Si[6](C[6]Si[6]HH)2(C[6a]C[6a]2)(CC){1|C<4>,2|C<2>,2|H<1>,4|C<3>}	C(CSi[6])(SiC3)	174.1547	3.746	3	174.1547	14.035	3	174.1547	14.035	3	174.1547	14.035	3	174.4400	6.759	6	174.4400	6.759	6
983	670	941	0:SP1_SP2_SP2	C	Ge	N	3:2:	3:2:2:	4:2:	Ge-3:N-2:	C[6a]-3:Ge-2:C-2:	C-4:C-2:	C(GeC[6a]Ge)(NC)	Ge(C[6a]C[6a]2)(GeC[6a])(CN)	N(CC3)(CGe)	C(GeC[6a]Ge)(NC)	Ge(C[6a]C[6a]2)(GeC[6a])(CN)	N(CC3)(CGe)	164.2540	0.000	1	164.2540	0.000	1	164.2540	0.000	1	164.2540	0.000	1	161.0483	7.708	3	161.0483	7.708	3
983	670	941	0:SP1_SP2_SP2	C	Ge	N	3:2:	3:3:2:	3:2:	Ge-3:N-2:	C[6a]-3:Ge-3:C-2:	C[6a]-3:C-2:	C(GeC[6a]Ge)(NC[6a])	Ge(C[6a]C[6a]2)(GeC[6a]C)(CN)	N(C[6a]C[6a]2)(CGe)	C(GeC[6a]Ge)(NC[6a])	Ge(C[6a]C[6a]2)(GeC[6a]C)(CN)	N(C[6a]C[6a]2)(CGe)	159.4455	0.035	2	159.4455	0.001	2	159.4455	0.001	2	159.4455	0.001	2	161.0483	7.708	3	161.0483	7.708	3
983	670	983	0:SP1_SP1_SP2	C	Ge	C	3:2:	3:3:2:	4:2:	Ge-3:C-2:	C[6a]-3:Ge-3:C-2:	Si-4:C-2:	C(GeC[6a]Ge)(CSi)	Ge(C[6a]C[6a]2)(GeC[6a]C)(CC)	C(SiC3)(CGe)	C(GeC[6a]Ge)(CSi)	Ge(C[6a]C[6a]2)(GeC[6a]C)(CC)	C(SiC3)(CGe)	167.3860	0.000	1	167.3860	0.000	1	167.3860	0.000	1	167.3860	0.000	1	167.3860	0.000	1	167.3860	0.000	1
983	727	899	0:SP1_SP-NON_SP2	C	C[5a]	C	3:1:	3:3:2:	2:	C[5a]-3:C-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(C)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC)	C(CC[5a])	C(C[5a]C[5a]N[5a])(C)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC){2|H<1>}	C(CC[5a])	179.2220	0.000	1	179.2220	0.000	1	179.2220	0.000	1	179.2220	0.000	1	179.2220	0.000	1	179.2220	0.000	1
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	2:2:2:	2:	C[5a]-3:N-1:	N[5a]-2:N[5a]-2:C-2:	C-2:	C(C[5a]N[5a]2)(N)	C[5a](N[5a]C[5a])(N[5a]O[5a])(CN)	N(CC[5a])	C(C[5a]N[5a]2)(N)	C[5a](N[5a]C[5a])(N[5a]O[5a])(CN){1|C<3>}	N(CC[5a])	176.7190	0.000	1	176.7190	0.000	1	176.7190	0.000	1	177.9735	3.148	2	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	2:2:2:	2:	C[5a]-3:N-1:	N[5a]-2:S[5a]-2:C-2:	C-2:	C(C[5a]N[5a]S[5a])(N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]N[5a]S[5a])(N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN){1|N<2>}	N(CC[5a])	179.2280	0.000	1	179.2280	0.000	1	179.2280	0.000	1	177.9735	3.148	2	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a,5a]-3:S[5a]-2:C-2:	C-2:	C(C[5a]C[5a,5a]S[5a])(N)	C[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a,5a]S[5a])(N)	C[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])(CN){1|C<4>,1|N<2>,1|N<3>}	N(CC[5a])	178.2850	0.000	1	178.2850	0.000	1	178.2850	0.000	1	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a,6]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a,6]N[5a])(N)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a,6]N[5a])(N)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CN){2|C<4>,2|H<1>}	N(CC[5a])	178.7723	0.428	6	178.7723	0.183	6	178.7723	0.183	6	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CN){3|C<3>}	N(CC[5a])	176.9345	3.044	2	176.9345	9.267	2	178.2877	3.288	6	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(CN){1|H<1>,2|C<3>}	N(CC[5a])	179.7730	0.000	1	179.7730	0.000	1	178.2877	3.288	6	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CN){1|H<1>,2|C<3>}	N(CC[5a])	178.6150	0.000	1	178.6150	0.000	1	178.2877	3.288	6	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]N[5a])(CN){2|C<3>}	N(CC[5a])	178.7345	0.894	2	178.7345	0.800	2	178.2877	3.288	6	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CN){1|C<3>,1|N<2>}	N(CC[5a])	175.6640	0.000	1	175.6640	0.000	1	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CN){1|C<3>,1|N<2>}	N(CC[5a])	178.3020	0.937	4	178.3020	0.877	4	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CN){3|C<3>}	N(CC[5a])	177.3800	0.000	1	177.3800	0.000	1	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CN){1|C<3>,1|N<2>}	N(CC[5a])	177.5665	0.367	2	177.5665	0.135	2	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN){1|C<3>,1|N<2>}	N(CC[5a])	176.7545	1.376	11	177.2904	1.381	29	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN){1|C<3>,1|N<3>}	N(CC[5a])	177.6179	0.928	18	177.2904	1.381	29	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(CN){1|C<3>,1|N<3>}	N(CC[5a])	175.8700	0.000	1	175.8700	0.000	1	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CN){1|C<3>,1|H<1>,1|S<2>}	N(CC[5a])	179.1300	0.000	1	179.1300	0.000	1	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(CN){3|C<3>}	N(CC[5a])	175.9835	1.278	2	175.9835	1.633	2	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN){1|C<3>,1|I<1>}	N(CC[5a])	178.3530	0.000	1	178.1790	0.061	2	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN){1|C<3>,1|N<3>}	N(CC[5a])	178.0050	0.000	1	178.1790	0.061	2	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN){1|C<4>,2|C<3>}	N(CC[5a])	178.6710	0.885	5	178.5532	0.583	9	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN){1|H<1>,2|C<3>}	N(CC[5a])	179.0880	0.000	1	178.5532	0.583	9	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN){3|C<3>}	N(CC[5a])	178.1787	0.616	3	178.5532	0.583	9	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|C<3>,1|H<1>}	N(CC[5a])	177.5580	0.782	4	177.9824	0.953	12	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|C<4>,1|H<1>}	N(CC[5a])	178.0020	0.178	2	177.9824	0.953	12	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|H<1>,1|N<2>}	N(CC[5a])	179.0690	0.000	1	177.9824	0.953	12	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|Li<4>,1|C<4>}	N(CC[5a])	176.7545	0.217	2	177.9824	0.953	12	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|Li<5>,1|C<4>}	N(CC[5a])	178.9917	0.546	3	177.9824	0.953	12	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN){1|C<4>}	N(CC[5a])	178.0720	0.000	1	179.1382	0.360	6	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN){1|H<1>}	N(CC[5a])	179.3514	0.331	5	179.1382	0.360	6	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CN){1|C<2>,1|H<1>,1|O<2>}	N(CC[5a])	178.9200	0.000	1	178.9200	0.000	1	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN){1|Ni<6>,1|H<1>}	N(CC[5a])	178.9507	0.163	3	179.1262	0.141	4	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN){2|H<1>}	N(CC[5a])	179.6530	0.000	1	179.1262	0.141	4	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CN){1|H<1>,1|N<3>}	N(CC[5a])	178.3640	0.000	1	178.3640	0.000	1	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN){1|C<3>}	N(CC[5a])	178.0763	0.734	3	178.1832	0.405	4	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN){1|C<4>}	N(CC[5a])	178.5040	0.000	1	178.1832	0.405	4	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CN)	N(CC[5a])	177.1688	0.691	6	177.1688	0.477	6	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(CN){3|C<3>}	N(CC[5a])	179.1660	0.000	1	179.1660	0.000	1	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN){1|C<3>}	N(CC[5a])	178.8550	0.624	2	178.8213	0.198	3	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN){1|C<4>}	N(CC[5a])	178.7540	0.000	1	178.8213	0.198	3	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CN){1|C<3>}	N(CC[5a])	176.4410	0.000	1	176.4410	0.000	1	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CN){2|C<4>}	N(CC[5a])	177.4050	0.000	1	177.4050	0.000	1	177.8559	1.371	92	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:O[5a]-2:C-2:	C-2:	C(C[5a]C[5a]O[5a])(N)	C[5a](C[5a]C[5a,6a]C[5])(O[5a]C[5a,6a])(CN)	N(CC[5a])	C(C[5a]C[5a]O[5a])(N)	C[5a](C[5a]C[5a,6a]C[5])(O[5a]C[5a,6a])(CN){1|C<4>,1|H<1>,3|C<3>}	N(CC[5a])	177.8630	0.491	2	177.8630	0.241	2	178.2719	0.537	19	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:O[5a]-2:C-2:	C-2:	C(C[5a]C[5a]O[5a])(N)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CN)	N(CC[5a])	C(C[5a]C[5a]O[5a])(N)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CN){2|C<3>}	N(CC[5a])	176.9020	0.000	1	176.9020	0.000	1	178.2719	0.537	19	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:O[5a]-2:C-2:	C-2:	C(C[5a]C[5a]O[5a])(N)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]O[5a])(N)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CN){2|C<3>}	N(CC[5a])	178.2510	0.000	1	178.2510	0.000	1	178.2719	0.537	19	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:O[5a]-2:C-2:	C-2:	C(C[5a]C[5a]O[5a])(N)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]O[5a])(N)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN){1|C<3>,1|H<1>}	N(CC[5a])	178.2493	0.654	11	178.3644	0.547	12	178.2719	0.537	19	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:O[5a]-2:C-2:	C-2:	C(C[5a]C[5a]O[5a])(N)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]O[5a])(N)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN){2|H<1>}	N(CC[5a])	179.6310	0.000	1	178.3644	0.547	12	178.2719	0.537	19	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:O[5a]-2:C-2:	C-2:	C(C[5a]C[5a]O[5a])(N)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]O[5a])(N)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CN){1|C<3>}	N(CC[5a])	178.6383	0.590	3	178.6383	0.348	3	178.2719	0.537	19	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:S[5a]-2:C-2:	C-2:	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CN)	N(CC[5a])	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CN){1|C<3>,1|S<2>}	N(CC[5a])	177.5845	1.855	4	177.5845	3.442	4	178.1848	1.740	16	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:S[5a]-2:C-2:	C-2:	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN)	N(CC[5a])	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN){2|C<3>}	N(CC[5a])	176.4805	0.525	2	176.4805	0.276	2	178.1848	1.740	16	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:S[5a]-2:C-2:	C-2:	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CN)	N(CC[5a])	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CN){1|C<3>,1|N<2>}	N(CC[5a])	178.5310	1.212	3	178.5310	1.469	3	178.1848	1.740	16	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:S[5a]-2:C-2:	C-2:	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CN){1|C<3>,1|N<3>}	N(CC[5a])	178.5670	0.000	1	178.5670	0.000	1	178.1848	1.740	16	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:S[5a]-2:C-2:	C-2:	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|C<3>,1|H<1>}	N(CC[5a])	179.0473	0.503	3	179.1472	0.208	4	178.1848	1.740	16	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:S[5a]-2:C-2:	C-2:	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|H<1>,1|O<2>}	N(CC[5a])	179.4470	0.000	1	179.1472	0.208	4	178.1848	1.740	16	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:S[5a]-2:C-2:	C-2:	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN){1|C<2>,1|N<3>}	N(CC[5a])	178.0470	0.000	1	178.4540	0.331	2	178.1848	1.740	16	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	C[5a]-3:S[5a]-2:C-2:	C-2:	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]S[5a])(N)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN){1|C<3>,1|N<3>}	N(CC[5a])	178.8610	0.000	1	178.4540	0.331	2	178.1848	1.740	16	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:2:2:	2:	C[5a]-3:N-1:	N[5a]-3:N[5a]-2:C-2:	C-2:	C(C[5a]N[5a]2)(N)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN)	N(CC[5a])	C(C[5a]N[5a]2)(N)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN){1|C<3>,1|N<2>}	N(CC[5a])	178.3420	0.000	1	178.3420	0.000	1	178.3420	0.000	1	178.0131	1.329	141	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,5a]C[5a])(N)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a,5a]C[5a])(N)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]N[5a])(CN){1|N<3>,1|O<2>,4|C<3>}	N(CC[5a])	175.7820	0.000	1	175.7820	0.000	1	177.6068	2.325	4	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,5a]C[5a])(N)	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]2)(CN)	N(CC[5a])	C(C[5a]C[5a,5a]C[5a])(N)	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]2)(CN){1|H<1>,2|N<3>,3|C<3>}	N(CC[5a])	177.5760	0.293	2	177.5760	0.086	2	177.6068	2.325	4	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,5a]C[5a])(N)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a,5a]C[5a])(N)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(CN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a])	179.4930	0.000	1	179.4930	0.000	1	177.6068	2.325	4	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6]C[5a])(N)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a,6]C[5a])(N)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CN){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N(CC[5a])	179.0795	0.756	2	179.0795	0.571	2	178.1782	1.947	17	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6]C[5a])(N)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a,6]C[5a])(N)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN){1|C<3>,1|C<4>,2|H<1>}	N(CC[5a])	179.3270	0.000	1	178.0580	2.052	15	178.1782	1.947	17	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6]C[5a])(N)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a,6]C[5a])(N)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN){2|C<4>,2|H<1>}	N(CC[5a])	177.9674	1.441	14	178.0580	2.052	15	178.1782	1.947	17	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5,5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5,5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5,5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CN){2|C<3>,2|C<4>,3|H<1>}	N(CC[5a])	178.9170	0.335	2	178.9170	0.112	2	178.9170	0.112	2	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a,6]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a,6])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a,6])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CN){1|C<4>,1|H<1>,4|C<3>}	N(CC[5a])	174.9520	0.000	1	174.9520	0.000	1	174.9520	0.000	1	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a,6a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]2)(N)	C[5a](C[5a,6a]C[5a,6a]N[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CN)	N(CC[5a])	C(C[5a]C[5a,6a]2)(N)	C[5a](C[5a,6a]C[5a,6a]N[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CN){1|C<4>,1|H<1>,4|C<3>}	N(CC[5a])	177.8230	0.000	1	177.8230	0.000	1	178.4235	0.721	2	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a,6a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]2)(N)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6a]N[5a,6a]C[6a])(CN)	N(CC[5a])	C(C[5a]C[5a,6a]2)(N)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6a]N[5a,6a]C[6a])(CN){1|H<1>,1|N<2>,3|C<3>}	N(CC[5a])	179.0240	0.000	1	179.0240	0.000	1	178.4235	0.721	2	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]O)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]O)(CN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a])	179.1650	0.000	1	179.1650	0.000	1	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CN){1|O<2>,3|C<3>}	N(CC[5a])	179.3990	0.000	1	179.4170	0.001	2	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CN){4|C<3>}	N(CC[5a])	179.4350	0.000	1	179.4170	0.001	2	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]N)(CN){4|C<3>}	N(CC[5a])	178.7070	0.000	1	178.7070	0.000	1	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN){1|C<4>,3|C<3>}	N(CC[5a])	177.4280	0.000	1	177.4280	0.000	1	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CN){1|H<1>,1|O<2>,4|C<3>}	N(CC[5a])	175.0640	0.000	1	175.0640	0.000	1	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN){1|C<4>,1|H<1>,4|C<3>}	N(CC[5a])	179.0020	0.000	1	178.2505	1.130	2	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN){1|H<1>,5|C<3>}	N(CC[5a])	177.4990	0.000	1	178.2505	1.130	2	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CN){1|H<1>,4|C<3>}	N(CC[5a])	177.5623	0.863	7	177.5623	0.745	7	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CN){1|H<1>,1|N<3>,2|C<3>}	N(CC[5a])	179.1640	0.352	2	178.2259	2.138	15	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CN){1|H<1>,1|O<2>,2|C<3>}	N(CC[5a])	179.2150	0.000	1	178.2259	2.138	15	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CN){1|H<1>,1|S<4>,2|C<3>}	N(CC[5a])	177.4568	1.908	5	178.2259	2.138	15	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CN){1|H<1>,3|C<3>}	N(CC[5a])	178.3659	1.253	7	178.2259	2.138	15	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|C<3>,1|N<2>,2|H<1>}	N(CC[5a])	178.9490	0.000	1	178.3240	0.477	4	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a])	177.3430	0.000	1	178.3240	0.477	4	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|H<1>,1|S<4>,2|C<3>}	N(CC[5a])	178.4130	0.000	1	178.3240	0.477	4	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|N<2>,2|N<3>}	N(CC[5a])	178.5910	0.000	1	178.3240	0.477	4	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CN){1|H<1>,3|C<3>}	N(CC[5a])	176.2950	1.092	2	176.9643	1.940	3	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CN){2|C<3>,2|H<1>}	N(CC[5a])	178.3030	0.000	1	176.9643	1.940	3	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CN){1|C<2>,2|C<3>}	N(CC[5a])	178.2030	1.486	2	178.0150	1.211	3	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CN){3|C<3>}	N(CC[5a])	177.6390	0.000	1	178.0150	1.211	3	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CN){1|H<1>,2|C<3>}	N(CC[5a])	179.3650	0.000	1	179.3650	0.000	1	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CN){1|H<1>,2|C<3>}	N(CC[5a])	179.0355	0.424	2	178.2920	1.748	3	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CN){1|O<2>,2|C<3>}	N(CC[5a])	176.8050	0.000	1	178.2920	1.748	3	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CN){3|C<3>}	N(CC[5a])	178.0665	1.292	4	178.0665	1.670	4	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]N)(CN){3|C<3>}	N(CC[5a])	178.0470	0.334	2	178.0470	0.111	2	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CN){1|H<1>,3|C<3>}	N(CC[5a])	178.5642	0.391	6	178.5642	0.153	6	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN){1|Br<1>,3|C<3>}	N(CC[5a])	175.2380	0.423	3	175.2380	0.179	3	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN){1|H<1>,4|C<3>}	N(CC[5a])	177.5700	0.000	1	177.5700	0.000	1	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(CN){2|C<3>}	N(CC[5a])	176.8620	0.000	1	176.8620	0.000	1	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(CN){2|C<3>}	N(CC[5a])	178.9997	0.548	3	178.9997	0.300	3	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(CN){2|C<3>}	N(CC[5a])	178.9620	1.222	2	178.9620	1.493	2	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S)(CN){2|C<3>}	N(CC[5a])	179.4073	0.343	3	179.4073	0.117	3	178.0802	1.688	69	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(CN)	N(CC[5a])	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(CN){1|C<4>,1|H<1>,4|C<3>}	N(CC[5a])	177.1590	0.000	1	177.1590	0.000	1	176.9300	0.203	4	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]B[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]B[5a]N)(CN){2|F<1>,3|C<3>}	N(CC[5a])	176.9880	0.000	1	176.9880	0.000	1	176.9300	0.203	4	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a,6a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5a]N)(CN){1|H<1>,2|C<3>,2|F<1>}	N(CC[5a])	176.7865	0.715	2	176.7865	0.511	2	176.9300	0.203	4	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C[6a])(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C[6a])(CN){1|C<4>,5|C<3>}	N(CC[5a])	178.6130	0.000	1	178.6130	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]N)(CN){1|C<4>,3|C<3>}	N(CC[5a])	178.6130	0.000	1	178.6130	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]N)(CN){1|O<2>,2|C<3>}	N(CC[5a])	176.7520	1.218	2	176.7520	1.483	2	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]N)(CN){1|C<3>,1|N<2>,1|S<2>}	N(CC[5a])	177.0340	0.000	1	177.0340	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]S)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]S)(CN){1|C<3>}	N(CC[5a])	177.3600	0.000	1	177.3600	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CN){1|Ni<6>,1|C<3>}	N(CC[5a])	173.5644	0.531	7	173.5644	0.282	7	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CN){1|C<3>,1|H<1>}	N(CC[5a])	178.7940	0.000	1	178.7940	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CN){1|C<3>}	N(CC[5a])	177.0100	0.000	1	177.8950	1.566	2	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CN){1|C<4>}	N(CC[5a])	178.7800	0.000	1	177.8950	1.566	2	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CN){1|C<3>}	N(CC[5a])	178.3938	0.273	5	178.3938	0.075	5	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CN){1|N<3>}	N(CC[5a])	177.3840	0.000	1	177.3840	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]I)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]I)(CN){1|C<3>}	N(CC[5a])	178.7820	0.000	1	178.7820	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN){1|C<3>}	N(CC[5a])	176.7270	0.808	2	177.9882	1.489	8	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN){1|C<4>}	N(CC[5a])	178.1465	1.228	4	177.9882	1.489	8	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN){1|H<1>}	N(CC[5a])	179.2350	0.000	1	177.9882	1.489	8	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN){1|N<3>}	N(CC[5a])	178.6310	0.000	1	177.9882	1.489	8	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CN){1|H<1>,5|C<3>}	N(CC[5a])	178.6860	0.912	5	178.6860	0.831	5	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CN){5|C<3>}	N(CC[5a])	177.8767	0.823	3	177.8767	0.677	3	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CN){1|H<1>,1|N<3>,2|C<3>}	N(CC[5a])	178.9550	0.000	1	178.9550	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CN){2|C<3>,2|H<1>}	N(CC[5a])	178.6793	1.418	3	178.6793	2.010	3	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(CN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a])	177.5943	1.558	3	177.5943	2.427	3	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CN){1|C<4>,2|C<3>}	N(CC[5a])	178.4090	0.054	2	177.1742	1.399	5	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CN){1|H<1>,2|C<3>}	N(CC[5a])	176.0740	0.000	1	177.1742	1.399	5	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CN){3|C<3>}	N(CC[5a])	176.4895	0.629	2	177.1742	1.399	5	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]Cl)(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]Cl)(C[5a]S[5a]N)(CN){1|C<3>}	N(CC[5a])	179.3470	0.000	1	179.3470	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN){1|C<4>,1|N<2>}	N(CC[5a])	179.2400	0.872	3	179.0366	0.459	5	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN){1|C<4>,1|N<3>}	N(CC[5a])	178.7315	0.076	2	179.0366	0.459	5	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CN){1|C<4>}	N(CC[5a])	178.0237	1.155	6	178.0237	1.335	6	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CN){1|H<1>}	N(CC[5a])	178.3185	0.556	2	178.3185	0.310	2	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN){1|C<3>}	N(CC[5a])	177.6555	0.030	2	177.6285	0.984	11	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN){1|C<4>}	N(CC[5a])	177.4751	1.168	7	177.6285	0.984	11	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN){1|H<1>}	N(CC[5a])	178.1385	0.984	2	177.6285	0.984	11	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(CN){1|C<3>}	N(CC[5a])	177.7160	0.000	1	177.7160	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]S)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]S)(CN){1|C<3>}	N(CC[5a])	178.3820	0.423	2	178.3820	0.179	2	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(CN){1|C<3>}	N(CC[5a])	174.9020	0.346	2	174.9020	0.120	2	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(CN){1|C<3>}	N(CC[5a])	176.1700	0.000	1	176.1700	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CN){1|C<3>,1|H<1>,1|S<2>}	N(CC[5a])	177.4310	0.000	1	177.4310	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(CN){1|C<3>,1|H<1>,1|S<2>}	N(CC[5a])	178.7290	0.609	5	178.7290	0.371	5	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CN){2|C<3>,2|H<1>}	N(CC[5a])	177.6450	0.000	1	177.6450	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CN){3|C<3>}	N(CC[5a])	177.8340	0.329	3	177.8340	0.108	3	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN){1|B<4>,2|C<3>}	N(CC[5a])	178.7150	0.000	1	178.7150	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CN){3|C<3>}	N(CC[5a])	179.7310	0.000	1	179.7310	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN){1|B<4>}	N(CC[5a])	179.8220	0.000	1	179.8220	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CN)	N(CC[5a])	178.7750	0.000	1	178.7750	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN){1|C<3>}	N(CC[5a])	178.9843	0.276	3	178.5070	0.962	4	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN){1|S<4>}	N(CC[5a])	177.0750	0.000	1	178.5070	0.962	4	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CN){2|H<1>}	N(CC[5a])	177.3850	0.263	2	177.3850	0.069	2	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(CN){1|C<3>}	N(CC[5a])	179.0220	0.000	1	179.0220	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]N)2(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]N)2(CN){1|H<1>}	N(CC[5a])	178.6390	0.000	1	178.6390	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]O)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]O)(CN){2|C<4>,2|H<1>}	N(CC[5a])	176.4980	0.000	1	176.4980	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]O)(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]O)(C[5a]S[5a]N)(CN){1|C<4>}	N(CC[5a])	178.6050	0.000	1	178.6810	0.012	2	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]O)(C[5a]S[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]O)(C[5a]S[5a]N)(CN){1|H<1>}	N(CC[5a])	178.7570	0.000	1	178.6810	0.012	2	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]S)(C[5a]S[5a]S)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]N[5a]S)(C[5a]S[5a]S)(CN)	N(CC[5a])	178.6100	0.000	1	178.6100	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]2)(N)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]2)(N)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]N)(CN){1|C<2>,2|C<4>}	N(CC[5a])	174.3310	0.000	1	174.3310	0.000	1	177.7395	2.477	109	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(CN){1|C<4>,3|C<3>}	N(CC[5a])	177.9170	0.669	2	177.9170	0.447	2	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CN){2|C<3>}	N(CC[5a])	177.8690	1.560	2	177.8690	2.433	2	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CN){2|C<3>}	N(CC[5a])	172.9250	0.000	1	172.9250	0.000	1	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN){1|C<3>,1|N<3>}	N(CC[5a])	176.2670	0.000	1	177.5977	1.329	3	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN){2|H<1>}	N(CC[5a])	178.2630	0.048	2	177.5977	1.329	3	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(CN){1|C<4>,2|C<3>}	N(CC[5a])	177.3660	0.000	1	177.3660	0.000	1	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CN){1|C<3>,1|O<2>}	N(CC[5a])	178.3010	0.000	1	178.3010	0.000	1	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]C)(CN){1|C<3>,1|H<1>}	N(CC[5a])	175.2030	0.000	1	175.2030	0.000	1	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN){1|C<3>,1|C<4>}	N(CC[5a])	178.7750	0.170	3	177.9350	4.543	5	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN){2|H<1>}	N(CC[5a])	176.6750	3.581	2	177.9350	4.543	5	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN){1|C<3>,1|H<1>}	N(CC[5a])	178.3450	0.441	2	178.3450	0.195	2	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(CN){4|C<3>}	N(CC[5a])	179.2430	0.000	1	179.2430	0.000	1	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN){1|C<3>}	N(CC[5a])	177.8430	0.851	2	178.0593	0.503	3	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN){1|H<1>}	N(CC[5a])	178.4920	0.000	1	178.0593	0.503	3	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|C<3>}	N(CC[5a])	178.2185	0.615	4	178.1312	0.283	6	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|C<4>}	N(CC[5a])	178.2640	0.000	1	178.1312	0.283	6	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|N<2>}	N(CC[5a])	177.6490	0.000	1	178.1312	0.283	6	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CN)	N(CC[5a])	179.2280	0.000	1	179.2280	0.000	1	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN){1|C<4>}	N(CC[5a])	179.1850	0.284	2	179.1593	0.042	3	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN){1|H<1>}	N(CC[5a])	179.1080	0.000	1	179.1593	0.042	3	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CN){2|H<1>}	N(CC[5a])	179.0233	0.093	3	179.0233	0.009	3	178.0145	2.107	35	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	N[5a,5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]N[5a,5a]C[5a])(N)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(CN)	N(CC[5a])	C(C[5a]N[5a,5a]C[5a])(N)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(CN){1|N<3>,3|C<3>}	N(CC[5a])	177.4750	0.000	1	177.4750	0.000	1	177.4750	0.000	1	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	N[5a,6]-3:C[5a]-3:C-2:	C-2:	C(C[5a]N[5a,6]C[5a])(N)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CN)	N(CC[5a])	C(C[5a]N[5a,6]C[5a])(N)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CN){1|C<4>,3|C<3>,3|H<1>}	N(CC[5a])	179.1290	0.000	1	179.1290	0.000	1	179.1290	0.000	1	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	N[5a,6a]-3:C[5,5a]-3:C-2:	C-2:	C(C[5a]N[5a,6a]C[5,5a])(N)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CN)	N(CC[5a])	C(C[5a]N[5a,6a]C[5,5a])(N)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CN){1|C<4>,3|C<3>,3|H<1>}	N(CC[5a])	178.0330	0.000	1	178.0330	0.000	1	178.0330	0.000	1	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	N[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]N[5a,6a]C[5a])(N)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN)	N(CC[5a])	C(C[5a]N[5a,6a]C[5a])(N)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN){1|H<1>,3|C<3>}	N(CC[5a])	177.5885	0.264	2	177.5885	0.070	2	176.8936	1.773	7	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	N[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]N[5a,6a]C[5a])(N)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN)	N(CC[5a])	C(C[5a]N[5a,6a]C[5a])(N)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN){1|F<1>,1|H<1>,4|C<3>}	N(CC[5a])	177.2585	0.217	2	177.2585	0.047	2	176.8936	1.773	7	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	N[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]N[5a,6a]C[5a])(N)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN)	N(CC[5a])	C(C[5a]N[5a,6a]C[5a])(N)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN){1|C<4>,3|C<3>}	N(CC[5a])	174.0590	0.000	1	174.0590	0.000	1	176.8936	1.773	7	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	N[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]N[5a,6a]C[5a])(N)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CN)	N(CC[5a])	C(C[5a]N[5a,6a]C[5a])(N)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CN){1|H<1>,2|C<3>}	N(CC[5a])	177.2510	1.000	2	177.2510	1.000	2	176.8936	1.773	7	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	N[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[3x6]N[5a])(C[5a]C[6a]N[5a])(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[3x6]N[5a])(C[5a]C[6a]N[5a])(CN){2|C<3>,3|C<4>}	N(CC[5a])	177.5113	0.327	4	177.5113	0.107	4	176.8285	3.686	13	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	N[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(CN){1|C<3>,1|C<4>,2|N<2>}	N(CC[5a])	172.1620	0.000	1	172.1620	0.000	1	176.8285	3.686	13	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	N[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN){1|N<2>,3|C<3>}	N(CC[5a])	176.8010	0.000	1	176.8010	0.000	1	176.8285	3.686	13	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	N[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(CN){1|H<1>,3|C<3>}	N(CC[5a])	173.8410	0.000	1	173.8410	0.000	1	176.8285	3.686	13	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	N[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CN){1|C<4>,2|C<3>}	N(CC[5a])	178.9625	1.037	2	178.9625	1.076	2	176.8285	3.686	13	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	N[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CN){1|C<3>,1|C<4>}	N(CC[5a])	176.1650	0.000	1	176.1650	0.000	1	176.8285	3.686	13	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	901	0:SP1_SP1_SP2	C	C[5a]	N	3:1:	3:3:2:	2:	C[5a]-3:N-1:	N[5a]-3:C[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[5a]Li)(C[5a]N[5a]C)(CN)	N(CC[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[5a]Li)(C[5a]N[5a]C)(CN){1|C<4>}	N(CC[5a])	177.2770	0.244	3	177.2770	0.060	3	176.8285	3.686	13	177.8200	2.236	266	177.8873	1.925	409	177.8873	1.925	409
983	727	930	0:SP1_SP2_SP2	C	C[5a]	C	3:3:	3:2:2:	3:2:1:	C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-2:	C[6a]-3:C-2:O-1:	C(C[5a]C[5a]S[5a])(CC[6a]O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])(O)	C(C[5a]C[5a]S[5a])(CC[6a]O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC){4|C<3>}	C(C[6a]C[6a]2)(CC[5a])(O)	117.8470	0.000	1	117.8470	0.000	1	117.8470	0.000	1	117.8470	0.000	1	145.3270	1510.301	2	145.3270	1510.301	2
983	727	930	0:SP1_SP2_SP2	C	C[5a]	C	3:3:	3:3:2:	2:4:3:	C[5a]-3:C-3:	C[5a,6a]-3:C[5a,6a]-3:C-2:	C-2:Si-4:C-3:	C(C[5a]C[5a,6a]2)(CSiC)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(CC)	C(CC[5a])(SiC3)(CSiC)	C(C[5a]C[5a,6a]2)(CSiC)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(CC){2|H<1>,4|C<3>}	C(CC[5a])(SiC3)(CSiC)	172.8070	0.000	1	172.8070	0.000	1	172.8070	0.000	1	172.8070	0.000	1	145.3270	1510.301	2	145.3270	1510.301	2
983	727	941	0:SP1_SP2_SP2	C	C[5a]	N	3:2:	3:3:2:	2:2:	C[5a]-3:N-2:	C[5a]-3:C[5a]-3:C-2:	C-2:O-2:	C(C[5a]C[5a]2)(NO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CN)	N(CC[5a])(OH)	C(C[5a]C[5a]2)(NO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CN){1|H<1>}	N(CC[5a])(OH)	119.4230	0.000	1	119.4230	0.000	1	119.4230	0.000	1	119.4230	0.000	1	119.4230	0.000	1	119.4230	0.000	1
983	727	951	0:SP1_SP-NON_SP2	C	C[5a]	H	3:1:	3:3:2:	2:	C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	C-2:	C(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH)	H(CC[5a])	C(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH){1|C<3>}	H(CC[5a])	115.7280	0.000	1	115.7280	0.000	1	115.7280	0.000	1	115.7280	0.000	1	115.7280	0.000	1	115.7280	0.000	1
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	2:2:2:	2:4:	C[5a]-3:C-2:	N[5a]-2:O[5a]-2:C-2:	C-2:Si-4:	C(C[5a]N[5a]O[5a])(CSi)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC)	C(CC[5a])(SiC3)	C(C[5a]N[5a]O[5a])(CSi)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC){2|C<3>}	C(CC[5a])(SiC3)	179.1060	0.000	1	179.1060	0.000	1	179.1060	0.000	1	176.8445	10.229	2	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	2:2:2:	2:4:	C[5a]-3:C-2:	N[5a]-2:S[5a]-2:C-2:	C-2:C-4:	C(C[5a]N[5a]S[5a])(CC)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC)	C(CC[5a])(CCCN)	C(C[5a]N[5a]S[5a])(CC)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC){2|C<3>}	C(CC[5a])(CCCN)	174.5830	0.000	1	174.5830	0.000	1	174.5830	0.000	1	176.8445	10.229	2	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	2:2:2:	3:2:	C[5a]-3:C-2:	N[5a]-2:N[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]N[5a]2)(CC[6a])	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]N[5a]2)(CC[6a])	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC){1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(CC[5a])	176.3900	0.171	2	176.3900	0.029	2	176.3900	0.029	2	176.7198	0.188	4	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	2:2:2:	3:2:	C[5a]-3:C-2:	N[5a]-2:S[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]N[5a]S[5a])(CC[6a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]N[5a]S[5a])(CC[6a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC){1|C<2>}	C(C[6a]C[6a]2)(CC[5a])	177.0495	0.317	2	177.0495	0.101	2	177.0495	0.101	2	176.7198	0.188	4	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	2:1:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C-2:H-1:	C(C[5a]C[5a]S[5a])(CH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C(CC[5a])(H)	C(C[5a]C[5a]S[5a])(CH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|C<4>}	C(CC[5a])(H)	177.5950	1.116	2	178.0436	1.490	7	178.0436	1.490	7	177.6914	1.518	14	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	2:1:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C-2:H-1:	C(C[5a]C[5a]S[5a])(CH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C(CC[5a])(H)	C(C[5a]C[5a]S[5a])(CH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	C(CC[5a])(H)	178.0800	1.850	3	178.0436	1.490	7	178.0436	1.490	7	177.6914	1.518	14	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	2:1:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C-2:H-1:	C(C[5a]C[5a]S[5a])(CH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C(CC[5a])(H)	C(C[5a]C[5a]S[5a])(CH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<4>,1|H<1>}	C(CC[5a])(H)	178.4375	0.364	2	178.0436	1.490	7	178.0436	1.490	7	177.6914	1.518	14	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	2:1:	C[5a]-3:C-2:	N[5a]-3:N[5a]-2:C-2:	C-2:I-1:	C(C[5a]N[5a]2)(CI)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC)	C(CC[5a])(I)	C(C[5a]N[5a]2)(CI)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC){2|H<1>}	C(CC[5a])(I)	177.3391	1.229	7	177.3391	1.510	7	177.3391	1.510	7	177.6914	1.518	14	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	2:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-2:C-2:	C-2:C-2:	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC)	C(CC[5a])(CC)	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC){1|C<4>}	C(CC[5a])(CC)	177.6610	0.766	3	177.6610	0.587	3	177.6610	0.587	3	171.4466	55.290	16	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	2:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C-2:C-2:	C(C[5a]C[5a]S[5a])(CC)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	C(CC[5a])(CC)	C(C[5a]C[5a]S[5a])(CC)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){1|C<3>,1|C<4>}	C(CC[5a])(CC)	161.7360	1.696	4	163.7671	7.861	7	166.9409	45.614	9	171.4466	55.290	16	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	2:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C-2:C-2:	C(C[5a]C[5a]S[5a])(CC)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	C(CC[5a])(CC)	C(C[5a]C[5a]S[5a])(CC)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){2|H<1>}	C(CC[5a])(CC)	166.4753	0.120	3	163.7671	7.861	7	166.9409	45.614	9	171.4466	55.290	16	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	2:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C-2:C-2:	C(C[5a]C[5a]S[5a])(CC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C(CC[5a])(CC)	C(C[5a]C[5a]S[5a])(CC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<2>,1|H<1>}	C(CC[5a])(CC)	178.0490	0.679	2	178.0490	0.461	2	166.9409	45.614	9	171.4466	55.290	16	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	2:2:	C[5a]-3:C-2:	N[5a]-3:N[5a]-2:C-2:	C-2:C-2:	C(C[5a]N[5a]2)(CC)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC)	C(CC[5a])(CC)	C(C[5a]N[5a]2)(CC)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC){2|H<1>}	C(CC[5a])(CC)	176.9238	3.860	4	176.9238	14.899	4	176.9238	14.899	4	171.4466	55.290	16	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	2:4:	C[5a]-3:C-2:	C[5a,6]-3:S[5a]-2:C-2:	C-2:Si-4:	C(C[5a]C[5a,6]S[5a])(CSi)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC)	C(CC[5a])(SiC3)	C(C[5a]C[5a,6]S[5a])(CSi)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC){1|C<2>,1|C<4>,1|O<2>}	C(CC[5a])(SiC3)	177.2525	1.793	2	177.2525	3.213	2	177.2525	3.213	2	175.0664	26.275	8	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	2:4:	C[5a]-3:C-2:	C[5a,6a]-3:N[5a]-2:C-2:	C-2:C-4:	C(C[5a]C[5a,6a]N[5a])(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC)	C(CC[5a])(CH3)	C(C[5a]C[5a,6a]N[5a])(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC){1|C<4>,1|N<3>,2|N<2>}	C(CC[5a])(CH3)	173.0990	0.000	1	173.0990	0.000	1	173.0990	0.000	1	175.0664	26.275	8	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	2:4:	C[5a]-3:C-2:	C[5a]-3:N[5a]-2:C-2:	C-2:C-4:	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(CC)	C(CC[5a])(CHHO)	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(CC){1|C<4>}	C(CC[5a])(CHHO)	178.1530	0.000	1	178.1530	0.000	1	178.1530	0.000	1	175.0664	26.275	8	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	2:4:	C[5a]-3:C-2:	C[5a]-3:O[5a]-2:C-2:	C-2:Si-4:	C(C[5a]C[5a]O[5a])(CSi)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC)	C(CC[5a])(SiC3)	C(C[5a]C[5a]O[5a])(CSi)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC){1|C<3>,1|H<1>}	C(CC[5a])(SiC3)	175.8890	0.000	1	175.8890	0.000	1	175.8890	0.000	1	175.0664	26.275	8	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	2:4:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C-2:C-4:	C(C[5a]C[5a]S[5a])(CC)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC)	C(CC[5a])(CCHH)	C(C[5a]C[5a]S[5a])(CC)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC){2|C<3>}	C(CC[5a])(CCHH)	163.3320	0.000	1	163.3320	0.000	1	163.3320	0.000	1	175.0664	26.275	8	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	2:4:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C-2:Si-4:	C(C[5a]C[5a]S[5a])(CSi)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC)	C(CC[5a])(SiC3)	C(C[5a]C[5a]S[5a])(CSi)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC){1|C<3>,1|S<2>}	C(CC[5a])(SiC3)	179.3090	0.000	1	179.3090	0.000	1	179.3090	0.000	1	175.0664	26.275	8	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	2:4:	C[5a]-3:C-2:	N[5a]-3:N[5a]-2:C-2:	C-2:Si-4:	C(C[5a]N[5a]2)(CSi)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(CC)	C(CC[5a])(SiC3)	C(C[5a]N[5a]2)(CSi)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(CC){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C(CC[5a])(SiC3)	176.2440	0.000	1	176.2440	0.000	1	176.2440	0.000	1	175.0664	26.275	8	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a,6]-3:S[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a,6]S[5a])(CC[6a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a,6]S[5a])(CC[6a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC){1|C<2>,1|C<4>,1|O<2>}	C(C[6a]C[6a]2)(CC[5a])	177.3925	0.930	2	177.3925	0.865	2	177.3925	0.865	2	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a,6a]-3:N[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a,6a]N[5a])(CC[6a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]N[5a])(CC)	C(C[6a]C[6a]N[6a])(CC[5a])	C(C[5a]C[5a,6a]N[5a])(CC[6a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]N[5a])(CC){1|N<2>,2|C<3>}	C(C[6a]C[6a]N[6a])(CC[5a])	175.8410	0.000	1	175.8410	0.000	1	177.4033	2.893	3	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a,6a]-3:N[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a,6a]N[5a])(CC[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a,6a]N[5a])(CC[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5a])	178.1845	1.457	2	178.1845	2.124	2	177.4033	2.893	3	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-2:C-2:	C-3:C-2:	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC)	C(CC[6a]O)(CC[5a])	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC){1|C<4>}	C(CC[6a]O)(CC[5a])	177.6790	0.000	1	177.6790	0.000	1	177.6790	0.000	1	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC){1|C<4>,2|C<3>}	C(C[6a]C[6a]2)(CC[5a])	176.4970	2.563	2	176.4970	6.567	2	176.6163	4.614	16	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CC){3|C<3>}	C(C[6a]C[6a]2)(CC[5a])	176.6830	0.000	1	176.6830	0.000	1	176.6163	4.614	16	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CC){2|C<3>}	C(C[6a]C[6a]2)(CC[5a])	177.5190	0.000	1	177.5190	0.000	1	176.6163	4.614	16	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC){1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a])	174.8977	1.394	6	174.8977	1.944	6	176.6163	4.614	16	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC){1|C<4>}	C(C[6a]C[6a]2)(CC[5a])	178.6805	1.115	2	178.6805	1.243	2	176.6163	4.614	16	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC){1|C<4>}	C(C[6a]C[6a]2)(CC[5a])	177.9795	2.392	4	177.9795	5.720	4	176.6163	4.614	16	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:O[5a]-2:C-2:	C-3:C-2:	C(C[5a]C[5a]O[5a])(CC)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC)	C(CC[6a]O)(CC[5a])	C(C[5a]C[5a]O[5a])(CC)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC){1|H<1>,1|N<3>}	C(CC[6a]O)(CC[5a])	179.2580	0.000	1	179.2580	0.000	1	179.2580	0.000	1	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:O[5a]-2:C-2:	C[5a]-3:C-2:	C(C[5a]C[5a]O[5a])(CC[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC)	C(C[5a]C[5a]O[5a])(CC[5a])	C(C[5a]C[5a]O[5a])(CC[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC){1|B<3>,1|H<1>}	C(C[5a]C[5a]O[5a])(CC[5a])	179.4800	0.000	1	179.4800	0.000	1	179.4800	0.000	1	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:O[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]O[5a])(CC[6a])	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]O[5a])(CC[6a])	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC){2|C<3>}	C(C[6a]C[6a]2)(CC[5a])	178.5330	0.000	1	178.5330	0.000	1	178.5330	0.000	1	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	B[5a]-3:C-2:	C(C[5a]C[5a]S[5a])(CB[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C(B[5a]N[5a]2)(CC[5a])	C(C[5a]C[5a]S[5a])(CB[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|B<3>,1|H<1>}	C(B[5a]N[5a]2)(CC[5a])	178.1580	0.000	1	177.9680	0.974	5	177.9680	0.974	5	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	B[5a]-3:C-2:	C(C[5a]C[5a]S[5a])(CB[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C(B[5a]N[5a]2)(CC[5a])	C(C[5a]C[5a]S[5a])(CB[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|B<4>,1|H<1>}	C(B[5a]N[5a]2)(CC[5a])	177.9205	1.133	4	177.9680	0.974	5	177.9680	0.974	5	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C-3:C-2:	C(C[5a]C[5a]S[5a])(CC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C(CC[5]H)(CC[5a])	C(C[5a]C[5a]S[5a])(CC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){2|H<1>}	C(CC[5]H)(CC[5a])	179.1850	0.000	1	179.1850	0.000	1	179.1850	0.000	1	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC)	C(C[5a]C[5a]S[5a])(CC[5a])	C(C[5a]C[5a]S[5a])(CC[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC){1|Si<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CC[5a])	176.0950	2.379	4	176.0950	5.658	4	176.1169	6.499	8	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	C(C[5a]C[5a]S[5a])(CC[5a])	C(C[5a]C[5a]S[5a])(CC[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){1|C<2>,1|C<4>}	C(C[5a]C[5a]S[5a])(CC[5a])	175.9935	3.594	2	176.1387	9.505	4	176.1169	6.499	8	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	C(C[5a]C[5a]S[5a])(CC[5a])	C(C[5a]C[5a]S[5a])(CC[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){1|C<3>,1|C<4>}	C(C[5a]C[5a]S[5a])(CC[5a])	176.2840	3.939	2	176.1387	9.505	4	176.1169	6.499	8	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[6]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC)	C(C[6]C[6]2)(CC[5a])	C(C[5a]C[5a]S[5a])(CC[6])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2)(CC[5a])	179.5570	0.000	1	179.5570	0.000	1	179.1685	0.302	2	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[6]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C(C[6]C[6]2)(CC[5a])	C(C[5a]C[5a]S[5a])(CC[6])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	C(C[6]C[6]2)(CC[5a])	178.7800	0.000	1	178.7800	0.000	1	179.1685	0.302	2	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC){2|C<3>}	C(C[6a]C[6a]2)(CC[5a])	176.7970	0.000	1	176.7970	0.000	1	177.0345	4.197	26	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	C(C[6a]C[6a,6a]2)(CC[5a])	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){2|H<1>}	C(C[6a]C[6a,6a]2)(CC[5a])	176.1305	3.859	2	176.1305	14.889	2	177.0345	4.197	26	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a])	178.8000	0.000	1	178.3450	0.414	2	177.0345	4.197	26	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){2|C<4>}	C(C[6a]C[6a]2)(CC[5a])	177.8900	0.000	1	178.3450	0.414	2	177.0345	4.197	26	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5a])	177.3030	0.802	2	177.3030	0.643	2	177.0345	4.197	26	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC){1|C<2>,3|C<3>}	C(C[6a]C[6a]2)(CC[5a])	177.2250	0.904	2	177.2250	0.817	2	177.0345	4.197	26	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C(C[6a]C[6a,6a]C[6a])(CC[5a])	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	C(C[6a]C[6a,6a]C[6a])(CC[5a])	174.3960	0.000	1	174.3960	0.000	1	177.0345	4.197	26	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|B<4>,1|C<3>}	C(C[6a]C[6a]2)(CC[5a])	178.4255	1.125	2	177.0262	6.134	13	177.0345	4.197	26	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<2>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a])	177.3930	2.331	8	177.0262	6.134	13	177.0345	4.197	26	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a])	178.3800	0.000	1	177.0262	6.134	13	177.0345	4.197	26	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|P<4>}	C(C[6a]C[6a]2)(CC[5a])	173.4830	1.534	2	177.0262	6.134	13	177.0345	4.197	26	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C(C[6a]C[6a]N[6a])(CC[5a])	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	C(C[6a]C[6a]N[6a])(CC[5a])	177.9300	0.000	1	177.9300	0.000	1	177.0345	4.197	26	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]S[5a])(CC[6a])	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC){1|C<2>,1|N<3>}	C(C[6a]C[6a]2)(CC[5a])	177.2125	1.183	2	177.2125	1.399	2	177.0345	4.197	26	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	N[5a]-3:N[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]N[5a]2)(CC[6a])	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC)	C(C[6a]C[6a,6a]2)(CC[5a])	C(C[5a]N[5a]2)(CC[6a])	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC){2|H<1>}	C(C[6a]C[6a,6a]2)(CC[5a])	177.9395	1.141	2	177.9395	1.301	2	177.3537	1.680	3	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	3:2:	C[5a]-3:C-2:	N[5a]-3:N[5a]-2:C-2:	C[6a]-3:C-2:	C(C[5a]N[5a]2)(CC[6a])	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]N[5a]2)(CC[6a])	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC){2|H<1>}	C(C[6a]C[6a]2)(CC[5a])	176.1820	0.000	1	176.1820	0.000	1	177.3537	1.680	3	177.1294	3.991	70	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	4:2:	C[5a]-3:C-2:	C[5a,6a]-3:S[5a]-2:C-2:	C[5]-4:C-2:	C(C[5a]C[5a,6a]S[5a])(CC[5])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(CC)	C(C[5]C[5]2Fe)(CC[5a])	C(C[5a]C[5a,6a]S[5a])(CC[5])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(CC){1|C<2>,1|C<3>,1|N<2>}	C(C[5]C[5]2Fe)(CC[5a])	177.1085	3.867	2	177.1085	14.955	2	177.1085	14.955	2	176.1460	5.696	7	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	4:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[5]-4:C-2:	C(C[5a]C[5a]S[5a])(CC[5])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC)	C(C[5]C[5]2Fe)(CC[5a])	C(C[5a]C[5a]S[5a])(CC[5])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC){1|C<3>,1|S<2>}	C(C[5]C[5]2Fe)(CC[5a])	176.7500	0.000	1	176.7500	0.000	1	175.7610	4.157	5	176.1460	5.696	7	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	4:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[5]-4:C-2:	C(C[5a]C[5a]S[5a])(CC[5])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC)	C(C[5]C[5]2Fe)(CC[5a])	C(C[5a]C[5a]S[5a])(CC[5])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC){2|C<3>}	C(C[5]C[5]2Fe)(CC[5a])	172.1700	0.000	1	172.1700	0.000	1	175.7610	4.157	5	176.1460	5.696	7	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:2:2:	4:2:	C[5a]-3:C-2:	C[5a]-3:S[5a]-2:C-2:	C[5]-4:C-2:	C(C[5a]C[5a]S[5a])(CC[5])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C(C[5]C[5]2Fe)(CC[5a])	C(C[5a]C[5a]S[5a])(CC[5])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	C(C[5]C[5]2Fe)(CC[5a])	176.6283	0.500	3	176.6283	0.250	3	175.7610	4.157	5	176.1460	5.696	7	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:1:	C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:H-1:	C(C[5a]C[5a,6a]C[5a])(CH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC)	C(CC[5a])(H)	C(C[5a]C[5a,6a]C[5a])(CH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a])(H)	177.7240	0.423	2	177.7240	0.179	2	177.7240	0.179	2	178.1320	0.816	4	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:1:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C-2:H-1:	C(C[5a]C[5a]2)(CH)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CC)	C(CC[5a])(H)	C(C[5a]C[5a]2)(CH)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CC){1|C<3>,1|H<1>,1|S<2>}	C(CC[5a])(H)	178.5400	1.266	2	178.5400	1.602	2	178.5400	1.602	2	178.1320	0.816	4	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C-2:C-2:	C(C[5a]C[5a]2)(CC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CC)	C(CC[5a])(CC)	C(C[5a]C[5a]2)(CC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CC){1|H<1>}	C(CC[5a])(CC)	176.0500	0.000	1	176.0500	0.000	1	176.0500	0.000	1	178.0662	2.499	4	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C-2:	C-2:C-2:	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CC)	C(CC[5a])(CC)	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CC){2|C<4>}	C(CC[5a])(CC)	178.2075	0.622	2	178.2075	0.386	2	178.7383	1.039	3	178.0662	2.499	4	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C-2:	C-2:C-2:	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC)	C(CC[5a])(CC)	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC){2|C<4>}	C(CC[5a])(CC)	179.8000	0.000	1	179.8000	0.000	1	178.7383	1.039	3	178.0662	2.499	4	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:3:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C-2:C-3:	C(C[5a]C[5a]2)(CC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC)	C(CC[5a])(CCC)	C(C[5a]C[5a]2)(CC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC){1|H<1>}	C(CC[5a])(CCC)	177.6320	0.000	1	177.6320	0.000	1	177.6320	0.000	1	177.6320	0.000	1	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a,5a]-3:C[5a,6a]-3:C-2:	C-2:Si-4:	C(C[5a]C[5a,5a]C[5a,6a])(CSi)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CC)	C(CC[5a])(SiC3)	C(C[5a]C[5a,5a]C[5a,6a])(CSi)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CC){1|H<1>,4|C<3>}	C(CC[5a])(SiC3)	177.2700	0.000	2	177.2700	0.000	2	177.2700	0.000	2	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a,6]-3:C[5a]-3:C-2:	C-2:Si-4:	C(C[5a]C[5a,6]C[5a])(CSi)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CC)	C(CC[5a])(SiC3)	C(C[5a]C[5a,6]C[5a])(CSi)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CC){1|B<4>,1|C<3>,2|H<1>}	C(CC[5a])(SiC3)	177.9210	0.000	1	177.9210	0.000	1	177.9210	0.000	1	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a,6a]-3:C[5a,6a]-3:C-2:	C-2:Si-4:	C(C[5a]C[5a,6a]2)(CSi)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CC)	C(CC[5a])(SiC3)	C(C[5a]C[5a,6a]2)(CSi)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CC){1|H<1>,5|C<3>}	C(CC[5a])(SiC3)	177.4180	0.000	1	177.4180	0.000	1	177.4180	0.000	1	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:C-4:	C(C[5a]C[5a,6a]C[5a])(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC)	C(CC[5a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a])(CCHH)	174.2990	0.880	2	174.2990	0.774	2	174.4032	38.028	6	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:C-4:	C(C[5a]C[5a,6a]C[5a])(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC)	C(CC[5a])(CH3)	C(C[5a]C[5a,6a]C[5a])(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C(CC[5a])(CH3)	178.0060	0.000	1	178.2335	0.104	2	174.4032	38.028	6	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:C-4:	C(C[5a]C[5a,6a]C[5a])(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC)	C(CC[5a])(CH3)	C(C[5a]C[5a,6a]C[5a])(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|C<4>,1|N<3>,2|N<2>}	C(CC[5a])(CH3)	178.4610	0.000	1	178.2335	0.104	2	174.4032	38.028	6	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:C-4:	C(C[5a]C[5a,6a]C[5a])(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CC)	C(CC[5a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CC){1|H<1>,2|C<3>}	C(CC[5a])(CCHH)	170.6770	11.495	2	170.6770	132.129	2	174.4032	38.028	6	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:Si-4:	C(C[5a]C[5a,6a]C[5a])(CSi)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(CC)	C(CC[5a])(SiC3)	C(C[5a]C[5a,6a]C[5a])(CSi)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(CC){1|H<1>,3|C<3>}	C(CC[5a])(SiC3)	179.5750	0.000	1	179.5750	0.000	1	179.5750	0.000	1	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a,6a]-3:N[5a]-3:C-2:	C-2:Si-4:	C(C[5a]C[5a,6a]N[5a])(CSi)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CC)	C(CC[5a])(SiC3)	C(C[5a]C[5a,6a]N[5a])(CSi)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CC){1|C<2>,1|H<1>,2|C<3>}	C(CC[5a])(SiC3)	177.5190	2.099	2	177.5190	4.405	2	177.5190	4.405	2	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C-2:C-4:	C(C[5a]C[5a]2)(CC)	C[5a](C[5a]N[5a]H)2(CC)	C(CC[5a])(CCHH)	C(C[5a]C[5a]2)(CC)	C[5a](C[5a]N[5a]H)2(CC){1|C<3>}	C(CC[5a])(CCHH)	174.3000	0.000	1	174.3000	0.000	1	174.3000	0.000	1	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C-2:Si-4:	C(C[5a]C[5a]2)(CSi)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CC)	C(CC[5a])(SiC3)	C(C[5a]C[5a]2)(CSi)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CC){1|B<4>,1|C<3>}	C(CC[5a])(SiC3)	178.1600	1.308	4	178.1600	1.711	4	175.3205	10.213	8	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C-2:Si-4:	C(C[5a]C[5a]2)(CSi)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC)	C(CC[5a])(SiC3)	C(C[5a]C[5a]2)(CSi)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC){1|Pt<4>,1|C<3>}	C(CC[5a])(SiC3)	172.4810	0.786	4	172.4810	0.618	4	175.3205	10.213	8	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C-2:	C-2:C-4:	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC)	C(CC[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC){2|C<3>}	C(CC[5a])(CCHH)	174.7600	0.605	2	174.7600	0.366	2	175.3007	1.060	3	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C-2:	C-2:C-4:	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CC)	C(CC[5a])(CHHO)	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CC){2|C<3>}	C(CC[5a])(CHHO)	176.3820	0.000	1	176.3820	0.000	1	175.3007	1.060	3	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C-2:	C-2:Si-4:	C(C[5a]C[5a]N[5a])(CSi)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC)	C(CC[5a])(SiC3)	C(C[5a]C[5a]N[5a])(CSi)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC){2|C<3>}	C(CC[5a])(SiC3)	176.8740	0.000	1	176.8740	0.000	1	176.6674	0.250	5	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C-2:	C-2:Si-4:	C(C[5a]C[5a]N[5a])(CSi)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC)	C(CC[5a])(SiC3)	C(C[5a]C[5a]N[5a])(CSi)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC){1|C<3>,1|N<2>}	C(CC[5a])(SiC3)	176.5995	0.684	2	176.5995	0.468	2	176.6674	0.250	5	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C-2:	C-2:Si-4:	C(C[5a]C[5a]N[5a])(CSi)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC)	C(CC[5a])(SiC3)	C(C[5a]C[5a]N[5a])(CSi)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC){1|C<2>,1|H<1>}	C(CC[5a])(SiC3)	176.6320	0.690	2	176.6320	0.476	2	176.6674	0.250	5	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	N[5a,6]-3:C[5a]-3:C-2:	C-2:Si-4:	C(C[5a]N[5a,6]C[5a])(CSi)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CC)	C(CC[5a])(SiC3)	C(C[5a]N[5a,6]C[5a])(CSi)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CC){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C(CC[5a])(SiC3)	175.4123	2.282	7	175.4123	5.206	7	175.9393	4.224	11	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	N[5a,6]-3:C[5a]-3:C-2:	C-2:Si-4:	C(C[5a]N[5a,6]C[5a])(CSi)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC)	C(CC[5a])(SiC3)	C(C[5a]N[5a,6]C[5a])(CSi)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C(CC[5a])(SiC3)	176.8615	1.373	4	176.8615	1.885	4	175.9393	4.224	11	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	N[5a]-3:C[5a]-3:C-2:	C-2:C-4:	C(C[5a]C[5a]N[5a])(CC)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC)	C(CC[5a])(CC3)	C(C[5a]C[5a]N[5a])(CC)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC){1|N<3>,3|C<3>}	C(CC[5a])(CC3)	177.9130	0.000	1	177.9130	0.000	1	177.9130	0.000	1	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	N[5a]-3:C[5a]-3:C-2:	C-2:Si-4:	C(C[5a]C[5a]N[5a])(CSi)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC)	C(CC[5a])(SiC3)	C(C[5a]C[5a]N[5a])(CSi)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC){4|C<3>}	C(CC[5a])(SiC3)	176.7220	0.000	1	176.7220	0.000	1	177.1918	1.905	4	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	N[5a]-3:C[5a]-3:C-2:	C-2:Si-4:	C(C[5a]C[5a]N[5a])(CSi)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC)	C(CC[5a])(SiC3)	C(C[5a]C[5a]N[5a])(CSi)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC){1|C<2>,1|H<1>,2|C<3>}	C(CC[5a])(SiC3)	178.2930	0.257	2	178.2930	0.066	2	177.1918	1.905	4	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	2:4:	C[5a]-3:C-2:	N[5a]-3:C[5a]-3:C-2:	C-2:Si-4:	C(C[5a]C[5a]N[5a])(CSi)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Si)(CC)	C(CC[5a])(SiC3)	C(C[5a]C[5a]N[5a])(CSi)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Si)(CC){1|N<3>,3|C<3>}	C(CC[5a])(SiC3)	175.4590	0.000	1	175.4590	0.000	1	177.1918	1.905	4	176.0658	8.404	46	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC)	C(C[5a]C[5a,6a]C[5a])(CC[5a])	C(C[5a]C[5a,6a]C[5a])(CC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[5a])	176.8450	0.000	1	176.8450	0.000	1	176.8450	0.000	1	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a,6a]C[5a])(CC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC){1|C<4>,1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5a])	177.9845	1.175	2	177.9845	1.379	2	177.3645	1.172	4	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CC[6a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C[6a])(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a,6a]C[5a])(CC[6a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C[6a])(CC){6|C<3>}	C(C[6a]C[6a]2)(CC[5a])	177.2920	0.000	1	177.2920	0.000	1	177.3645	1.172	4	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CC[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a,6a]C[5a])(CC[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC){1|C<3>,1|N<2>,2|H<1>}	C(C[6a]C[6a]2)(CC[5a])	176.1970	0.000	1	176.1970	0.000	1	177.3645	1.172	4	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a,6a]-3:N[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a,6a]N[5a])(CC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a,6a]N[5a])(CC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(CC){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5a])	177.7870	0.000	1	177.7870	0.000	1	177.7870	0.000	1	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5,5a]C[6a])2(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5,5a]C[6a])2(CC){6|C<3>}	C(C[6a]C[6a]2)(CC[5a])	173.9240	0.000	1	173.9240	0.000	1	175.6552	8.961	50	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CC){1|B<4>,1|C<3>}	C(C[6a]C[6a]2)(CC[5a])	177.2836	0.693	7	177.2836	0.480	7	175.6552	8.961	50	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC){1|B<4>,1|C<3>}	C(C[6a]C[6a]2)(CC[5a])	176.1530	0.000	1	176.1224	3.076	5	175.6552	8.961	50	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC){1|In<6>,1|C<3>}	C(C[6a]C[6a]2)(CC[5a])	176.1148	2.025	4	176.1224	3.076	5	175.6552	8.961	50	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC){1|Au<4>,1|C<3>}	C(C[6a]C[6a]2)(CC[5a])	170.9109	2.272	8	170.9786	4.057	10	175.6552	8.961	50	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a])	171.2495	0.453	2	170.9786	4.057	10	175.6552	8.961	50	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC)	C(C[6a]C[6a,6a]C[6a])(CC[5a])	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC){1|Zn<4>,1|N<2>,4|C<3>}	C(C[6a]C[6a,6a]C[6a])(CC[5a])	176.2340	2.353	8	176.2340	5.535	8	175.6552	8.961	50	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC){1|Cu<4>,1|C<3>}	C(C[6a]C[6a]2)(CC[5a])	174.8115	2.373	4	174.8115	5.632	4	175.6552	8.961	50	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC){1|H<1>}	C(C[6a]C[6a]2)(CC[5a])	177.8670	0.307	3	177.8670	0.094	3	175.6552	8.961	50	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC){1|H<1>}	C(C[6a]C[6a]2)(CC[5a])	177.5035	1.245	2	177.5035	1.551	2	175.6552	8.961	50	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CC){1|C<3>,1|H<1>,1|S<2>}	C(C[6a]C[6a]2)(CC[5a])	177.8810	0.984	2	177.8810	0.969	2	175.6552	8.961	50	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a]Si)(C[5a]N[5a]H)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[5a]Si)(C[5a]N[5a]H)(CC){1|C<3>,1|S<4>}	C(C[6a]C[6a]2)(CC[5a])	176.2380	0.000	1	176.2380	0.000	1	175.6552	8.961	50	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC){1|C<4>,3|C<3>}	C(C[6a]C[6a]2)(CC[5a])	178.9680	0.000	1	178.9680	0.000	1	175.6552	8.961	50	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(CC){3|C<3>}	C(C[6a]C[6a]2)(CC[5a])	177.7650	0.000	1	177.7650	0.000	1	175.6552	8.961	50	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]N[5a]H)2(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]N[5a]H)2(CC){1|H<1>}	C(C[6a]C[6a]2)(CC[5a])	178.4288	0.718	4	178.4288	0.515	4	175.6552	8.961	50	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]S[5a]Sn)(C[5a]C[5a]H)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]2)(CC[6a])	C[5a](C[5a]S[5a]Sn)(C[5a]C[5a]H)(CC){1|Br<1>}	C(C[6a]C[6a]2)(CC[5a])	177.2810	0.000	1	177.2810	0.000	1	175.6552	8.961	50	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C-2:	C(C[5a]C[5a]N[5a])(CC[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC)	C(C[5a]C[5a]N[5a])(CC[5a])	C(C[5a]C[5a]N[5a])(CC[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CC[5a])	175.2515	0.513	2	175.2515	0.263	2	175.4277	0.225	3	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C-2:	C(C[5a]C[5a]N[5a])(CC[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC)	C(C[5a]C[5a]N[5a])(CC[5a])	C(C[5a]C[5a]N[5a])(CC[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC){2|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a])	175.7800	0.000	1	175.7800	0.000	1	175.4277	0.225	3	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC){1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(CC[5a])	175.5417	1.244	4	175.5417	1.548	4	176.2331	3.093	16	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC)	C(C[6a]C[6a]N[6a])(CC[5a])	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC){2|H<1>}	C(C[6a]C[6a]N[6a])(CC[5a])	176.5230	0.420	2	176.5230	0.176	2	176.2331	3.093	16	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC){2|C<3>}	C(C[6a]C[6a]2)(CC[5a])	176.9955	0.607	2	176.9955	0.369	2	176.2331	3.093	16	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CC){1|H<1>}	C(C[6a]C[6a]2)(CC[5a])	176.1488	2.715	6	176.1488	7.369	6	176.2331	3.093	16	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CC)	C(C[6a]C[6a]2)(CC[5a])	176.8160	0.632	2	176.8160	0.400	2	176.2331	3.093	16	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	3:2:	C[5a]-3:C-2:	N[5a,6]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5a]N[5a,6]C[5a])(CC[6a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(CC)	C(C[6a]C[6a]2)(CC[5a])	C(C[5a]N[5a,6]C[5a])(CC[6a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(CC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C(C[6a]C[6a]2)(CC[5a])	172.3875	1.592	2	172.3875	2.534	2	172.3875	2.534	2	175.8135	7.033	77	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	4:2:	C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-2:	C-4:C-2:	C(C[5a]C[5a,6a]C[5a])(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CC)	C(CC[6a]HH)(CC[5a])	C(C[5a]C[5a,6a]C[5a])(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CC){1|H<1>,2|C<3>}	C(CC[6a]HH)(CC[5a])	169.5390	0.000	1	169.5390	0.000	1	169.5390	0.000	1	174.9443	15.119	4	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	4:2:	C[5a]-3:C-2:	C[5a,6a]-3:N[5a]-3:C-2:	C[3]-4:C-2:	C(C[5a]C[5a,6a]N[5a])(CC[3])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]N)(CC)	C(C[3]C[6a]C[3]2)(CC[5a])	C(C[5a]C[5a,6a]N[5a])(CC[3])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]N)(CC){1|H<1>,2|C<3>}	C(C[3]C[6a]C[3]2)(CC[5a])	174.7750	0.000	1	174.7750	0.000	1	174.7750	0.000	1	174.9443	15.119	4	176.1201	11.073	257	176.1201	11.073	257
983	727	983	0:SP1_SP1_SP2	C	C[5a]	C	3:2:	3:3:2:	4:2:	C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C[5]-4:C-2:	C(C[5a]C[5a]2)(CC[5])	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CC)	C(C[5]C[5]2Fe)(CC[5a])	C(C[5a]C[5a]2)(CC[5])	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CC){1|B<4>,1|C<3>}	C(C[5]C[5]2Fe)(CC[5a])	177.7315	0.757	2	177.7315	0.574	2	177.7315	0.574	2	174.9443	15.119	4	176.1201	11.073	257	176.1201	11.073	257
983	730	901	0:SP1_SP1_SP3	C	As	N	3:1:	4:4:2:	2:	As-3:N-1:	C-4:C-4:C-2:	C-2:	C(AsCC)(N)	As(CH3)2(CN)	N(CAs)	C(AsCC)(N)	As(CH3)2(CN)	N(CAs)	176.3610	0.000	1	176.3610	0.000	1	176.3610	0.000	1	176.3610	0.000	1	176.3610	0.000	1	176.3610	0.000	1
983	730	983	0:SP1_SP1_SP2	C	As	C	3:2:	3:3:2:	3:2:	As-3:C-2:	C[6a]-3:C[6a]-3:C-2:	P-3:C-2:	C(AsC[6a]2)(CP)	As(C[6a]C[6a]2)2(CC)	C(PCC)(CAs)	C(AsC[6a]2)(CP)	As(C[6a]C[6a]2)2(CC)	C(PCC)(CAs)	174.5370	0.000	1	174.5370	0.000	1	174.5370	0.000	1	174.5370	0.000	1	174.5370	0.000	1	174.5370	0.000	1
983	742	901	0:SP1_SP1_SP3	C	B[4]	N	4:1:	3:2:2:2:	2:	B[4]-4:N-1:	C[5]-3:S[4]-2:S[4]-2:C-2:	C-2:	C(B[4]C[5]S[4]2)(N)	B[4](C[5]C[5]N[5])(S[4]B[4])2(CN)	N(CB[4])	C(B[4]C[5]S[4]2)(N)	B[4](C[5]C[5]N[5])(S[4]B[4])2(CN){1|C<2>,2|C<3>,4|C<4>}	N(CB[4])	175.8100	0.000	1	175.8100	0.000	1	175.8100	0.000	1	174.5703	5.247	3	174.5703	5.247	3	174.5703	5.247	3
983	742	901	0:SP1_SP1_SP3	C	B[4]	N	4:1:	3:2:2:2:	2:	B[4]-4:N-1:	C[5]-3:Se[4]-2:Se[4]-2:C-2:	C-2:	C(B[4]Se[4]2C[5])(N)	B[4](C[5]C[5]N[5])(Se[4]B[4])2(CN)	N(CB[4])	C(B[4]Se[4]2C[5])(N)	B[4](C[5]C[5]N[5])(Se[4]B[4])2(CN){1|C<2>,2|C<3>,4|C<4>}	N(CB[4])	175.9740	0.000	1	173.9505	8.189	2	173.9505	8.189	2	174.5703	5.247	3	174.5703	5.247	3	174.5703	5.247	3
983	742	901	0:SP1_SP1_SP3	C	B[4]	N	4:1:	3:2:2:2:	2:	B[4]-4:N-1:	C[5]-3:Se[4]-2:Se[4]-2:C-2:	C-2:	C(B[4]Se[4]2C[5])(N)	B[4](C[5]C[5]N[5])(Se[4]B[4])2(CN)	N(CB[4])	C(B[4]Se[4]2C[5])(N)	B[4](C[5]C[5]N[5])(Se[4]B[4])2(CN){2|C<3>,5|C<4>}	N(CB[4])	171.9270	0.000	1	173.9505	8.189	2	173.9505	8.189	2	174.5703	5.247	3	174.5703	5.247	3	174.5703	5.247	3
983	762	762	0:SP1_SP2_SP2	C	C[6]	C[6]	3:3:	3:2:2:	3:2:2:	C[6]-3:C[6]-3:	C[6]-3:C[6]-2:C-2:	C[6]-3:C[6]-2:C-2:	C(C[6]C[6]2)2	C[6](C[6]C[6]O)(C[6]C[6])(CC[6])	C[6](C[6]C[6]O)(C[6]C[6])(CC[6])	C(C[6]C[6]2)2	C[6](C[6]C[6]O)(C[6]C[6])(CC[6]){1|P<4>,2|C<2>}	C[6](C[6]C[6]O)(C[6]C[6])(CC[6]){2|C<2>}	107.6220	1.302	4	107.6220	1.696	4	107.6220	1.696	4	107.6220	1.696	4	129.4863	1157.182	6	129.4863	1157.182	6
983	762	762	0:SP1_SP2_SP2	C	C[6]	C[6]	3:3:	3:3:2:	3:3:2:	C[6]-3:C[6]-3:	C[6,6a]-3:C[6,6a]-3:C-2:	C[6,6a]-3:C[6,6a]-3:C-2:	C(C[6]C[6,6a]2)2	C[6](C[6,6a]C[6,6a]C[6a])2(CC[6])	C[6](C[6,6a]C[6,6a]C[6a])2(CC[6])	C(C[6]C[6,6a]2)2	C[6](C[6,6a]C[6,6a]C[6a])2(CC[6]){1|S<2>,2|O<2>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])2(CC[6]){1|S<2>,2|O<2>,4|C<3>}	168.5120	0.000	1	168.5120	0.000	1	168.5120	0.000	1	168.5120	0.000	1	129.4863	1157.182	6	129.4863	1157.182	6
983	762	762	0:SP1_SP2_SP2	C	C[6]	C[6]	3:3:	3:4:2:	4:4:2:	C[6]-3:C[6]-3:	C[6,6a]-3:C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:	C(C[6]C[6,6a]C[6])(C[6]C[6]2)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]HH)(CC[6])	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[6])	C(C[6]C[6,6a]C[6])(C[6]C[6]2)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]HH)(CC[6]){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[6]){1|C<4>,4|H<1>}	177.9180	0.000	1	177.9180	0.000	1	177.9180	0.000	1	177.9180	0.000	1	129.4863	1157.182	6	129.4863	1157.182	6
983	762	893	0:SP1_SP2_SP2	C	C[6]	O	3:2:	2:2:2:	2:3:	C[6]-3:O-2:	C[6]-2:C[6]-2:C-2:	C-2:C-3:	C(C[6]C[6]2)(OC)	C[6](C[6]C[6])2(CO)	O(CC[6])(CNO)	C(C[6]C[6]2)(OC)	C[6](C[6]C[6])2(CO){1|C<3>}	O(CC[6])(CNO)	108.7010	0.000	1	108.7010	0.000	1	108.7010	0.000	1	108.7010	0.000	1	111.1326	2.615	5	111.1326	2.615	5
983	762	893	0:SP1_SP2_SP2	C	C[6]	O	3:2:	2:2:2:	3:2:	C[6]-3:O-2:	C[6]-2:C[6]-2:C-2:	C[6]-3:C-2:	C(C[6]C[6]2)(OC[6])	C[6](C[6]C[6])2(CO)	O(C[6]C[6]2)(CC[6])	C(C[6]C[6]2)(OC[6])	C[6](C[6]C[6])2(CO){1|C<2>}	O(C[6]C[6]2)(CC[6])	111.7405	1.012	4	111.7405	1.024	4	111.7405	1.024	4	111.7405	1.024	4	111.1326	2.615	5	111.1326	2.615	5
983	762	893	0:SP1_SP2_SP3	C	C[6]	O	3:2:	3:3:2:	2:1:	C[6]-3:O-2:	C[6]-3:C[6]-3:C-2:	C-2:H-1:	C(C[6]C[6]2)(OH)	C[6](C[6]C[6]H)(C[6]N[6]H)(CO)	O(CC[6])(H)	C(C[6]C[6]2)(OH)	C[6](C[6]C[6]H)(C[6]N[6]H)(CO){1|Pt<6>,1|C<3>,1|H<1>}	O(CC[6])(H)	112.1220	0.000	1	112.1220	0.000	1	112.1220	0.000	1	112.1220	0.000	1	112.1220	0.000	1	112.1220	0.000	1
983	762	901	0:SP1_SP1_SP2	C	C[6,6]	N	3:1:	4:3:2:	2:	C[6,6]-3:N-1:	C[3x6]-4:C[6,6]-3:C-2:	C-2:	C(C[6,6]C[3x6]C[6,6])(N)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]C)(CN)	N(CC[6,6])	C(C[6,6]C[3x6]C[6,6])(N)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]C)(CN){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	N(CC[6,6])	178.5775	0.182	2	178.5775	0.033	2	178.9085	0.213	4	178.9632	0.175	5	178.9632	0.175	5	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6,6]	N	3:1:	4:3:2:	2:	C[6,6]-3:N-1:	C[3x6]-4:C[6,6]-3:C-2:	C-2:	C(C[6,6]C[3x6]C[6,6])(N)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]N)(CN)	N(CC[6,6])	C(C[6,6]C[3x6]C[6,6])(N)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]N)(CN){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	N(CC[6,6])	179.2395	0.411	2	179.2395	0.169	2	178.9085	0.213	4	178.9632	0.175	5	178.9632	0.175	5	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6,6]	N	3:1:	4:3:2:	2:	C[6,6]-3:N-1:	C[5,3x6]-4:C[6,6]-3:C-2:	C-2:	C(C[6,6]C[5,3x6]C[6,6])(N)	C[6,6](C[5,3x6]C[5,6,6]N[6,6]C[5])(C[6,6]C[3x6]N)(CN)	N(CC[6,6])	C(C[6,6]C[5,3x6]C[6,6])(N)	C[6,6](C[5,3x6]C[5,6,6]N[6,6]C[5])(C[6,6]C[3x6]N)(CN){1|C<3>,3|C<4>,5|H<1>}	N(CC[6,6])	179.1820	0.000	1	179.1820	0.000	1	179.1820	0.000	1	178.9632	0.175	5	178.9632	0.175	5	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	2:2:2:	2:	C[6]-3:N-1:	C[6]-2:C[6]-2:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6])2(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6])2(CN){1|C<2>}	N(CC[6])	110.5470	0.052	2	156.3200	1257.228	6	156.3200	1257.228	6	165.2240	830.706	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	2:2:2:	2:	C[6]-3:N-1:	C[6]-2:C[6]-2:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6])2(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6])2(CN){1|C<3>}	N(CC[6])	179.2065	0.459	4	156.3200	1257.228	6	156.3200	1257.228	6	165.2240	830.706	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	2:2:2:	2:	C[6]-3:N-1:	N[6]-2:N[6]-2:C-2:	C-2:	C(C[6]N[6]2)(N)	C[6](N[6]N[6])2(CN)	N(CC[6])	C(C[6]N[6]2)(N)	C[6](N[6]N[6])2(CN){1|B<4>,2|C<3>}	N(CC[6])	178.7773	0.517	3	178.7773	0.267	3	178.7773	0.267	3	165.2240	830.706	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	2:2:2:	2:	C[6]-3:N-1:	N[6]-2:S[6]-2:C-2:	C-2:	C(C[6]N[6]S[6])(N)	C[6](N[6]C[5a,6])(S[6]S[6])(CN)	N(CC[6])	C(C[6]N[6]S[6])(N)	C[6](N[6]C[5a,6])(S[6]S[6])(CN){1|C<3>,1|N<3>}	N(CC[6])	177.9880	0.000	1	177.9880	0.000	1	177.9880	0.000	1	165.2240	830.706	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:2:2:	2:	C[6]-3:N-1:	C[5,6]-3:N[6]-2:C-2:	C-2:	C(C[6]C[5,6]N[6])(N)	C[6](C[5,6]N[5,6]S[5])(N[6]N[6])(CN)	N(CC[6])	C(C[6]C[5,6]N[6])(N)	C[6](C[5,6]N[5,6]S[5])(N[6]N[6])(CN){1|B<4>,3|C<3>}	N(CC[6])	177.5890	0.000	1	177.5890	0.000	1	177.5890	0.000	1	170.9204	472.204	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:2:2:	2:	C[6]-3:N-1:	C[6,6]-3:C[6]-2:C-2:	C-2:	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6])(CN)	N(CC[6])	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6])(CN){3|C<2>}	N(CC[6])	109.1720	0.000	1	109.1720	0.000	1	109.1720	0.000	1	170.9204	472.204	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:2:2:	2:	C[6]-3:N-1:	C[6,6]-3:N[6]-2:C-2:	C-2:	C(C[6]C[6,6]N[6])(N)	C[6](C[6,6]N[6,6]C[6])(N[6]N[6])(CN)	N(CC[6])	C(C[6]C[6,6]N[6])(N)	C[6](C[6,6]N[6,6]C[6])(N[6]N[6])(CN){1|B<4>,1|H<1>,3|C<3>}	N(CC[6])	178.9760	0.707	3	178.9760	0.500	3	178.9760	0.500	3	170.9204	472.204	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:2:2:	2:	C[6]-3:N-1:	C[6]-3:N[6]-2:C-2:	C-2:	C(C[6]C[6]N[6])(N)	C[6](C[6]C[6]N)(N[6]C[6])(CN)	N(CC[6])	C(C[6]C[6]N[6])(N)	C[6](C[6]C[6]N)(N[6]C[6])(CN){1|H<1>,1|N<2>,1|N<3>}	N(CC[6])	178.4240	0.000	1	178.4240	0.000	1	176.7220	2.191	3	170.9204	472.204	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:2:2:	2:	C[6]-3:N-1:	C[6]-3:N[6]-2:C-2:	C-2:	C(C[6]C[6]N[6])(N)	C[6](C[6]N[6]H)(N[6]C[6])(CN)	N(CC[6])	C(C[6]C[6]N[6])(N)	C[6](C[6]N[6]H)(N[6]C[6])(CN){1|Ag<4>,1|C<3>,1|H<1>}	N(CC[6])	175.8710	0.191	2	175.8710	0.036	2	176.7220	2.191	3	170.9204	472.204	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:2:2:	2:	C[6]-3:N-1:	N[6]-3:N[6]-2:C-2:	C-2:	C(C[6]N[6]2)(N)	C[6](N[6]C[5a]C[6])(N[6]C[5a,6])(CN)	N(CC[6])	C(C[6]N[6]2)(N)	C[6](N[6]C[5a]C[6])(N[6]C[5a,6])(CN){1|C<2>,1|S<2>,2|C<3>,2|N<3>}	N(CC[6])	178.0110	0.000	1	178.0110	0.000	1	177.6745	0.226	2	170.9204	472.204	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:2:2:	2:	C[6]-3:N-1:	N[6]-3:N[6]-2:C-2:	C-2:	C(C[6]N[6]2)(N)	C[6](N[6]C[6a]C[6])(N[6]C[6,6a])(CN)	N(CC[6])	C(C[6]N[6]2)(N)	C[6](N[6]C[6a]C[6])(N[6]C[6,6a])(CN){1|N<2>,4|C<3>}	N(CC[6])	177.3380	0.000	1	177.3380	0.000	1	177.6745	0.226	2	170.9204	472.204	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[5,6]-3:C[5,6]-3:C-2:	C-2:	C(C[6]C[5,6]2)(N)	C[6](C[5,6]C[5,6a]N[5,6])(C[5,6]N[5,6]N[5])(CN)	N(CC[6])	C(C[6]C[5,6]2)(N)	C[6](C[5,6]C[5,6a]N[5,6])(C[5,6]N[5,6]N[5])(CN){1|B<4>,1|H<1>,5|C<3>}	N(CC[6])	177.1700	0.000	1	177.1700	0.000	1	176.3385	1.383	2	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[5,6]-3:C[5,6]-3:C-2:	C-2:	C(C[6]C[5,6]2)(N)	C[6](C[5,6]C[5,6a]N[5,6])(C[5,6]N[5,6]S[5])(CN)	N(CC[6])	C(C[6]C[5,6]2)(N)	C[6](C[5,6]C[5,6a]N[5,6])(C[5,6]N[5,6]S[5])(CN){1|B<4>,5|C<3>}	N(CC[6])	175.5070	0.000	1	175.5070	0.000	1	176.3385	1.383	2	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[5,6]-3:C[6,6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6,6])(N)	C[6](C[5,6]C[5,6a]N[5,6])(C[6,6]N[6,6]C[6])(CN)	N(CC[6])	C(C[6]C[5,6]C[6,6])(N)	C[6](C[5,6]C[5,6a]N[5,6])(C[6,6]N[6,6]C[6])(CN){1|B<4>,1|H<1>,5|C<3>}	N(CC[6])	178.4832	0.758	4	178.4832	0.575	4	178.3303	0.420	10	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[5,6]-3:C[6,6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6,6])(N)	C[6](C[5,6]N[5,6]S[5])(C[6,6]N[6,6]C[6])(CN)	N(CC[6])	C(C[6]C[5,6]C[6,6])(N)	C[6](C[5,6]N[5,6]S[5])(C[6,6]N[6,6]C[6])(CN){1|B<4>,1|H<1>,4|C<3>}	N(CC[6])	178.2283	0.616	6	178.2283	0.379	6	178.3303	0.420	10	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[5,6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]N)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]N)(CN){2|C<2>,2|H<1>,3|C<4>}	N(CC[6])	178.7040	0.000	1	178.7040	0.000	1	178.1093	0.838	3	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[5,6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[5,6])(C[6]C[5,6]C)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[5,6])(C[6]C[5,6]C)(CN){1|S<4>,2|C<4>,3|C<3>}	N(CC[6])	177.8120	1.071	2	177.8120	1.146	2	178.1093	0.838	3	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[5a,6]-3:C[5,6]-3:C-2:	C-2:	C(C[6]C[5a,6]C[5,6])(N)	C[6](C[5a,6]C[5a,6a]N[5a,6])(C[5,6]N[5,6]S[5])(CN)	N(CC[6])	C(C[6]C[5a,6]C[5,6])(N)	C[6](C[5a,6]C[5a,6a]N[5a,6])(C[5,6]N[5,6]S[5])(CN){1|B<4>,5|C<3>}	N(CC[6])	179.2680	0.000	1	179.2680	0.000	1	179.2680	0.000	1	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[5a,6]-3:C[5a,6]-3:C-2:	C-2:	C(C[6]C[5a,6]2)(N)	C[6](C[5a,6]N[5a,6]C[5a])2(CN)	N(CC[6])	C(C[6]C[5a,6]2)(N)	C[6](C[5a,6]N[5a,6]C[5a])2(CN){1|B<4>,6|C<3>}	N(CC[6])	178.5560	0.000	1	178.5560	0.000	1	178.5560	0.000	1	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[5a,6]-3:C[6,6]-3:C-2:	C-2:	C(C[6]C[5a,6]C[6,6])(N)	C[6](C[5a,6]C[5a,6a]N[5a,6])(C[6,6]N[6,6]C[6])(CN)	N(CC[6])	C(C[6]C[5a,6]C[6,6])(N)	C[6](C[5a,6]C[5a,6a]N[5a,6])(C[6,6]N[6,6]C[6])(CN){1|B<4>,1|H<1>,5|C<3>}	N(CC[6])	178.7920	0.239	2	178.7920	0.057	2	178.7920	0.057	2	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[5a,6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[5a,6]C[6])(N)	C[6](C[5a,6]N[5a,6]O[5a])(C[6]C[6]C)(CN)	N(CC[6])	C(C[6]C[5a,6]C[6])(N)	C[6](C[5a,6]N[5a,6]O[5a])(C[6]C[6]C)(CN){1|H<1>,3|C<3>}	N(CC[6])	177.9260	0.000	1	177.9260	0.000	1	177.9260	0.000	1	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6,6]-3:C[6,6]-3:C-2:	C-2:	C(C[6]C[6,6]2)(N)	C[6](C[6,6]N[6,6]C[6])2(CN)	N(CC[6])	C(C[6]C[6,6]2)(N)	C[6](C[6,6]N[6,6]C[6])2(CN){1|B<4>,2|H<1>,4|C<3>}	N(CC[6])	178.8732	0.648	4	178.8732	0.420	4	178.8732	0.420	4	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6,6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]N)(CN)	N(CC[6])	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5,6]N)(CN){2|C<3>,2|H<1>,3|C<4>}	N(CC[6])	177.0170	0.000	1	177.0170	0.000	1	176.1098	4.616	18	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6,6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]N)(CN)	N(CC[6])	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]N)(CN){2|C<3>,2|H<1>,3|C<4>}	N(CC[6])	176.3670	0.000	1	176.3670	0.000	1	176.1098	4.616	18	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6,6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]N)(CN)	N(CC[6])	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]N)(CN){2|C<2>,2|H<1>,3|C<4>}	N(CC[6])	178.0260	0.471	3	178.0260	0.222	3	176.1098	4.616	18	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6,6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6a]C[6,6])(C[6]C[5,6]N)(CN)	N(CC[6])	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6a]C[6,6])(C[6]C[5,6]N)(CN){1|H<1>,2|C<4>,4|C<3>}	N(CC[6])	174.2299	2.080	7	174.2299	4.325	7	176.1098	4.616	18	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6,6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6a]C[6,6])(C[6]C[5,6]O)(CN)	N(CC[6])	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6a]C[6,6])(C[6]C[5,6]O)(CN){1|H<1>,2|C<4>,4|C<3>}	N(CC[6])	176.0110	1.730	2	176.0110	2.991	2	176.1098	4.616	18	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6,6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6a]C[6,6])(C[6]C[6]N)(CN)	N(CC[6])	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6a]C[6,6])(C[6]C[6]N)(CN){2|C<2>,2|C<3>,2|C<4>}	N(CC[6])	178.4360	0.000	2	178.4360	0.000	2	176.1098	4.616	18	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6,6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6a]C[6,6])(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6a]C[6,6])(C[6]N[6]N)(CN){2|C<4>,3|C<3>}	N(CC[6])	176.9850	0.000	1	176.9850	0.000	1	176.1098	4.616	18	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6,6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6a]N[6,6])(C[6]C[6a]C[6])(CN)	N(CC[6])	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[6,6a]N[6,6])(C[6]C[6a]C[6])(CN){1|C<2>,1|C<4>,5|C<3>}	N(CC[6])	177.0260	0.000	1	177.0260	0.000	1	176.1098	4.616	18	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6,6a]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6,6a]C[6])(N)	C[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]C)(CN)	N(CC[6])	C(C[6]C[6,6a]C[6])(N)	C[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]C[6]C)(CN){1|H<1>,1|O<1>,3|C<3>}	N(CC[6])	178.4190	0.000	1	178.4190	0.000	1	178.7285	0.314	4	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6,6a]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6,6a]C[6])(N)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]H)(CN)	N(CC[6])	C(C[6]C[6,6a]C[6])(N)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]H)(CN){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	N(CC[6])	178.1860	0.000	1	178.1860	0.000	1	178.7285	0.314	4	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6,6a]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6,6a]C[6])(N)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CN)	N(CC[6])	C(C[6]C[6,6a]C[6])(N)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CN){1|Ni<4>,1|C<4>,2|C<3>,2|H<1>}	N(CC[6])	179.1545	0.433	2	179.1545	0.188	2	178.7285	0.314	4	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C)(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C)(C[6]N[6]N)(CN){2|C<3>,2|C<4>}	N(CC[6])	178.1010	0.000	1	178.1010	0.000	1	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C[6a])(C[6]N[6,6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C[6a])(C[6]N[6,6]N)(CN){5|C<3>}	N(CC[6])	176.2657	0.226	3	176.2657	0.051	3	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]H)(C[6]C[6]C)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]H)(C[6]C[6]C)(CN){1|C<4>,1|N<2>,1|N<3>}	N(CC[6])	177.3970	0.000	1	177.6000	0.082	2	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]H)(C[6]C[6]C)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]H)(C[6]C[6]C)(CN){1|C<4>,2|N<3>}	N(CC[6])	177.8030	0.000	1	177.6000	0.082	2	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]H)(C[6]C[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]H)(C[6]C[6]O)(CN){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	N(CC[6])	175.4050	1.305	2	177.5826	2.636	7	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]H)(C[6]C[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]H)(C[6]C[6]O)(CN){1|C<3>,4|C<4>}	N(CC[6])	178.4536	0.456	5	177.5826	2.636	7	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]O)(C[6]C[6]C)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]O)(C[6]C[6]C)(CN){1|C<3>,1|N<3>,1|O<2>}	N(CC[6])	178.3070	1.385	2	177.9387	0.938	4	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]O)(C[6]C[6]C)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]O)(C[6]C[6]C)(CN){1|C<3>,1|O<1>,1|O<2>}	N(CC[6])	177.5705	0.595	2	177.9387	0.938	4	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]C)(C[6]C[6,6a]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]C)(C[6]C[6,6a]O)(CN){3|C<3>}	N(CC[6])	178.1180	0.000	1	178.1180	0.000	1	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]H)(C[6]O[6]N)(CN){2|C<3>}	N(CC[6])	178.9780	0.000	1	178.9780	0.000	1	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]O)(C[6]C[6]C)(CN){1|O<1>,2|C<3>}	N(CC[6])	177.9290	0.573	2	177.9290	0.328	2	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]O)(C[6]N[6]H)(CN){2|C<3>}	N(CC[6])	179.5930	0.000	1	179.5930	0.000	1	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]2)(C[6]N[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]2)(C[6]N[6]O)(CN){1|C<2>,1|C<4>,3|C<3>}	N(CC[6])	178.2885	0.953	6	178.2885	0.908	6	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]F)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]F)(CN){1|C<3>,1|C<4>,1|O<1>}	N(CC[6])	177.1560	0.000	1	177.1560	0.000	1	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]N)(CN){1|C<3>,1|C<4>,1|H<1>,2|C<2>}	N(CC[6])	176.0510	0.000	1	177.8130	6.209	2	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]N)(CN){1|C<3>,1|C<4>,2|C<2>}	N(CC[6])	179.5750	0.000	1	177.8130	6.209	2	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]O)(CN){1|Br<1>,1|C<3>,1|O<1>}	N(CC[6])	178.2787	1.481	12	178.1548	1.548	50	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]O)(CN){1|C<2>,1|C<3>,1|F<1>}	N(CC[6])	176.6040	3.083	2	178.1548	1.548	50	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]O)(CN){1|C<3>,1|H<1>,1|O<1>}	N(CC[6])	179.5230	0.000	1	178.1548	1.548	50	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]O)(CN){1|C<3>,1|N<3>,1|O<1>}	N(CC[6])	178.7490	0.000	1	178.1548	1.548	50	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]O)(CN){1|C<3>,1|O<1>,1|O<2>}	N(CC[6])	178.6810	0.000	1	178.1548	1.548	50	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]O)(CN){1|Cl<1>,1|C<3>,1|O<1>}	N(CC[6])	178.1411	1.027	29	178.1548	1.548	50	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]O)(CN){1|Cl<1>,1|C<3>,1|O<2>}	N(CC[6])	177.4393	0.664	3	178.1548	1.548	50	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]C[6]O)(CN){1|O<1>,2|C<3>}	N(CC[6])	179.8240	0.000	1	178.1548	1.548	50	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]N[6]N)(CN){1|C<3>,1|C<4>,1|H<1>}	N(CC[6])	178.9365	0.805	2	178.9365	0.649	2	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]N[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]N[6]O)(CN){1|C<3>,1|C<4>,1|N<2>}	N(CC[6])	178.6114	0.550	10	178.3981	0.664	15	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]N[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]N[6]O)(CN){1|C<3>,2|H<1>}	N(CC[6])	177.9420	0.000	1	178.3981	0.664	15	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]N[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]N[6]O)(CN){1|C<4>,2|C<3>}	N(CC[6])	178.0080	0.714	2	178.3981	0.664	15	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]N[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]N[6]O)(CN){1|C<4>,3|H<1>}	N(CC[6])	176.4180	0.000	1	178.3981	0.664	15	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]N[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]C)(C[6]N[6]O)(CN){1|H<1>,2|C<3>}	N(CC[6])	179.4820	0.000	1	178.3981	0.664	15	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN){1|C<3>,1|C<4>,1|H<1>}	N(CC[6])	178.2027	1.035	6	177.9451	1.080	34	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN){1|C<3>,2|H<1>}	N(CC[6])	178.4580	0.793	2	177.9451	1.080	34	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN){1|Cu<4>,1|C<3>,1|H<1>}	N(CC[6])	179.0395	0.060	2	177.9451	1.080	34	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN){1|Cu<5>,1|C<3>,1|H<1>}	N(CC[6])	178.0330	0.000	1	177.9451	1.080	34	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN){1|Fe<6>,1|C<3>,1|H<1>}	N(CC[6])	178.3645	0.327	2	177.9451	1.080	34	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN){1|Ni<6>,1|C<3>,1|H<1>}	N(CC[6])	178.0802	1.166	6	177.9451	1.080	34	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN){1|Pt<6>,1|C<3>,1|H<1>}	N(CC[6])	176.8687	1.353	6	177.9451	1.080	34	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN){1|Zn<4>,1|C<3>,1|H<1>}	N(CC[6])	177.7980	0.911	2	177.9451	1.080	34	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN){1|Zn<5>,1|C<3>,1|H<1>}	N(CC[6])	178.1315	0.972	2	177.9451	1.080	34	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]H)(CN){1|Zn<6>,1|C<3>,1|H<1>}	N(CC[6])	177.9216	0.489	5	177.9451	1.080	34	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)(C[6]N[6]N)(CN){3|C<3>}	N(CC[6])	175.6780	0.000	1	175.6780	0.000	1	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)2(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)2(CN){1|Br<1>,1|C<3>,1|O<2>}	N(CC[6])	179.1190	0.000	1	177.8429	2.120	101	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)2(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)2(CN){1|C<3>,1|H<1>,1|N<3>}	N(CC[6])	177.4043	2.292	9	177.8429	2.120	101	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)2(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)2(CN){1|C<3>,2|H<1>}	N(CC[6])	178.8600	0.000	1	177.8429	2.120	101	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)2(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)2(CN){1|C<4>,1|H<1>,1|N<3>}	N(CC[6])	178.9740	0.000	1	177.8429	2.120	101	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)2(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)2(CN){1|N<3>,2|H<1>}	N(CC[6])	177.8538	1.380	87	177.8429	2.120	101	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)2(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]H)2(CN){3|N<3>}	N(CC[6])	177.6270	0.580	2	177.8429	2.120	101	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]N)(C[6]N[6]S)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]N)(C[6]N[6]S)(CN){1|C<3>,2|H<1>}	N(CC[6])	176.0685	0.838	2	176.0685	0.702	2	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]O)2(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]O)2(CN){1|C<3>,1|O<1>,1|O<2>}	N(CC[6])	174.7410	0.000	1	177.0497	5.020	3	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]O)2(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]O)2(CN){1|C<3>,2|O<1>}	N(CC[6])	177.1930	0.000	1	177.0497	5.020	3	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]O)2(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]O)2(CN){1|Cl<1>,1|C<3>,1|O<1>}	N(CC[6])	179.2150	0.000	1	177.0497	5.020	3	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]C[5,6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]C[5,6]N)(CN){1|H<1>,2|C<4>,3|C<3>}	N(CC[6])	175.7540	0.000	1	175.7540	0.000	1	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]C[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]C[6]N)(CN){1|C<4>,1|H<1>,2|C<2>,2|C<3>}	N(CC[6])	177.9040	0.000	1	177.9040	0.000	1	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]C[6a]N[6])(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]C[6a]N[6])(CN){1|C<4>,2|H<1>,4|C<3>}	N(CC[6])	176.9350	0.000	1	176.9350	0.000	1	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]N[5,6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]N[5,6]N)(CN){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N(CC[6])	177.7250	0.000	1	177.7250	0.000	1	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]N[6,6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]N[6,6]N)(CN){1|C<2>,1|C<4>,3|C<3>}	N(CC[6])	176.2950	0.000	1	176.2950	0.000	1	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(CN){1|C<4>,2|C<3>,3|H<1>}	N(CC[6])	176.9865	0.706	2	176.9865	0.499	2	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]N[6]N)(CN){1|C<4>,4|C<3>}	N(CC[6])	177.7190	0.000	1	176.5350	1.727	7	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]N[6]N)(CN){1|H<1>,1|N<3>,3|C<3>}	N(CC[6])	176.8250	2.780	2	176.5350	1.727	7	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]N[6]N)(CN){2|C<4>,3|C<3>}	N(CC[6])	176.0940	0.308	4	176.5350	1.727	7	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]N[6]S)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6])(C[6]N[6]S)(CN){1|H<1>,4|C<3>}	N(CC[6])	179.0050	0.000	1	179.0050	0.000	1	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]N[5,6]H)(C[6]C[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]N[5,6]H)(C[6]C[6]H)(CN){1|H<1>,2|C<4>}	N(CC[6])	179.7440	0.000	1	179.7440	0.000	1	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]N[5,6]N)(C[6]C[6]C)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]N[5,6]N)(C[6]C[6]C)(CN){1|H<1>,2|C<3>}	N(CC[6])	178.2615	0.100	2	178.2615	0.010	2	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]N[6]C)(C[6]N[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]N[6]C)(C[6]N[6]O)(CN){1|C<3>,2|H<1>}	N(CC[6])	179.1520	0.000	1	179.1520	0.000	1	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]N[6]O)(C[6]S[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]N[6]O)(C[6]S[6]N)(CN){1|C<4>,1|H<1>}	N(CC[6])	177.7750	0.287	2	177.7750	0.082	2	177.8812	1.745	260	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	C[6]-3:N[6]-3:C-2:	C-2:	C(C[6]C[6]N[6])(N)	C[6](C[6]C[6]H)(N[6]C[6]C)(CN)	N(CC[6])	C(C[6]C[6]N[6])(N)	C[6](C[6]C[6]H)(N[6]C[6]C)(CN){1|C<3>,2|H<1>}	N(CC[6])	177.6373	1.023	6	177.6373	1.047	6	177.6373	1.047	6	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	N[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]N[6])(N)	C[6](N[6]B[3,3,5,4x6]C[6])(C[6]C[6]H)(CN)	N(CC[6])	C(C[6]C[6]N[6])(N)	C[6](N[6]B[3,3,5,4x6]C[6])(C[6]C[6]H)(CN){1|C<3>,3|B<6>,3|H<1>}	N(CC[6])	174.1990	0.668	2	174.1990	0.446	2	176.3585	4.911	10	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	N[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]N[6])(N)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CN)	N(CC[6])	C(C[6]C[6]N[6])(N)	C[6](N[6]C[6,6a]Cu)(C[6]C[6]H)(CN){1|H<1>,2|C<3>}	N(CC[6])	179.4970	0.000	1	179.4970	0.000	1	176.3585	4.911	10	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	N[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]N[6])(N)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CN)	N(CC[6])	C(C[6]C[6]N[6])(N)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CN){1|H<1>,2|C<3>}	N(CC[6])	178.2945	0.067	2	178.2945	0.005	2	176.3585	4.911	10	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	N[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]N[6])(N)	C[6](N[6]C[6,6a]Ni)(C[6]C[6]H)(CN)	N(CC[6])	C(C[6]C[6]N[6])(N)	C[6](N[6]C[6,6a]Ni)(C[6]C[6]H)(CN){1|H<1>,2|C<3>}	N(CC[6])	177.6090	0.000	1	177.6090	0.000	1	176.3585	4.911	10	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	N[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]N[6])(N)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CN)	N(CC[6])	C(C[6]C[6]N[6])(N)	C[6](N[6]C[6]Cu)(C[6]C[6]H)(CN){1|C<3>,2|H<1>}	N(CC[6])	175.1600	0.000	1	175.1600	0.000	1	176.3585	4.911	10	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	N[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]N[6])(N)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CN)	N(CC[6])	C(C[6]C[6]N[6])(N)	C[6](N[6]C[6]Fe)(C[6]C[6]H)(CN){1|C<3>,1|C<4>,1|H<1>}	N(CC[6])	174.1425	1.186	2	174.1425	1.406	2	176.3585	4.911	10	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:3:2:	2:	C[6]-3:N-1:	N[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]N[6])(N)	C[6](N[6]C[6a]C[6])(C[6]C[6]H)(CN)	N(CC[6])	C(C[6]C[6]N[6])(N)	C[6](N[6]C[6a]C[6])(C[6]C[6]H)(CN){1|O<1>,2|C<3>,3|C<4>}	N(CC[6])	178.0470	0.000	1	178.0470	0.000	1	176.3585	4.911	10	177.7719	2.128	322	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:4:2:	2:	C[6]-3:N-1:	C[5,6]-3:C[6]-4:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6]N[5])(C[6]C[6]CH)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6]N[5])(C[6]C[6]CH)(CN){1|C<2>,1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N(CC[6])	178.9400	0.000	1	178.9400	0.000	1	178.9375	0.000	2	177.4383	1.319	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:4:2:	2:	C[6]-3:N-1:	C[5,6]-3:C[6]-4:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6a]C[6]H)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]N[5,6]N[5])(C[6]C[6a]C[6]H)(CN){1|H<1>,2|C<2>,2|C<3>,3|C<4>}	N(CC[6])	178.9350	0.000	1	178.9350	0.000	1	178.9375	0.000	2	177.4383	1.319	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:4:2:	2:	C[6]-3:N-1:	C[6,6]-3:C[6]-4:C-2:	C-2:	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]N[6,6]N[6])(C[6]C[6a]C[6]H)(CN)	N(CC[6])	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]N[6,6]N[6])(C[6]C[6a]C[6]H)(CN){1|C<2>,1|H<1>,2|C<4>,3|C<3>}	N(CC[6])	176.8430	0.000	1	176.8430	0.000	1	176.8430	0.000	1	177.4383	1.319	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:4:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-4:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[3,6]C)(C[6]N[6]HH)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[3,6]C)(C[6]N[6]HH)(CN){1|C<4>,3|C<3>}	N(CC[6])	176.8490	0.000	1	176.9400	0.017	2	177.0950	1.033	7	177.4383	1.319	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:4:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-4:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[3,6]C)(C[6]N[6]HH)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[3,6]C)(C[6]N[6]HH)(CN){2|C<3>,2|C<4>}	N(CC[6])	177.0310	0.000	1	176.9400	0.017	2	177.0950	1.033	7	177.4383	1.319	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:4:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-4:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C)(C[6]C[6]CH)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C)(C[6]C[6]CH)(CN){2|C<4>,3|H<1>}	N(CC[6])	176.9950	0.000	1	176.9950	0.000	1	177.0950	1.033	7	177.4383	1.319	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:4:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-4:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]N)(C[6]C[6]HH)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]N)(C[6]C[6]HH)(CN){1|N<3>,2|C<4>,2|H<1>}	N(CC[6])	179.2690	0.000	1	179.2690	0.000	1	177.0950	1.033	7	177.4383	1.319	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:4:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-4:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(CN){1|H<1>,1|N<2>,3|C<3>}	N(CC[6])	176.0850	0.000	1	176.5070	0.181	3	177.0950	1.033	7	177.4383	1.319	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	3:4:2:	2:	C[6]-3:N-1:	C[6]-3:C[6]-4:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(CN){1|N<2>,4|C<3>}	N(CC[6])	176.7180	0.308	2	176.5070	0.181	3	177.0950	1.033	7	177.4383	1.319	10	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[5,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,5a]C[5,6]H)(C[6]C[6a]O[6])(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,5a]C[5,6]H)(C[6]C[6a]O[6])(CN){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N(CC[6])	174.2340	0.000	1	174.2340	0.000	1	177.7005	2.690	35	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[5,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6]C[5]2)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6]C[5]2)(C[6]O[6]N)(CN){1|S<4>,2|O<1>,3|C<3>}	N(CC[6])	178.6890	0.000	1	178.6890	0.000	1	177.7005	2.690	35	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[5,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]2C[5a,6])(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]2C[5a,6])(C[6]O[6]N)(CN){1|N<2>,5|C<3>}	N(CC[6])	177.6530	0.000	1	177.6530	0.000	1	177.7005	2.690	35	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[5,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]O[6]N)(CN){1|N<3>,1|O<1>,1|S<4>,3|C<3>}	N(CC[6])	177.8930	0.000	1	177.6525	0.116	2	177.7005	2.690	35	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[5,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]O[6]N)(CN){1|N<3>,1|O<1>,4|C<3>}	N(CC[6])	177.4120	0.000	1	177.6525	0.116	2	177.7005	2.690	35	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[5,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[5a,6]N)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[5a,6]N)(CN){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N(CC[6])	178.0000	0.000	1	178.0000	0.000	1	177.7005	2.690	35	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[5,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]N)(CN){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N(CC[6])	179.1930	0.000	1	179.1930	0.000	1	177.7005	2.690	35	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[5,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]O[6]N)(CN){1|N<3>,1|O<1>,4|C<3>}	N(CC[6])	178.4248	1.107	5	178.4248	1.226	5	177.7005	2.690	35	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[5,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]O[6]N)(CN){1|N<3>,1|O<1>,4|C<3>}	N(CC[6])	177.2575	1.782	8	177.2575	3.176	8	177.7005	2.690	35	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[5,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]N[6]N)(CN){1|N<3>,1|O<1>,5|C<3>}	N(CC[6])	177.9033	0.408	3	177.9033	0.167	3	177.7005	2.690	35	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[5,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]O[6]N)(CN){1|N<3>,1|O<1>,1|S<4>,3|C<3>}	N(CC[6])	178.5880	0.000	1	178.2497	1.442	7	177.7005	2.690	35	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[5,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]O[6]N)(CN){1|N<3>,1|O<1>,4|C<3>}	N(CC[6])	177.9348	1.276	5	178.2497	1.442	7	177.7005	2.690	35	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[5,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]O[6]N)(CN){1|O<1>,5|C<3>}	N(CC[6])	179.4860	0.000	1	178.2497	1.442	7	177.7005	2.690	35	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[5,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[6,6a]C[5])(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5,6a]C[6,6a]C[5])(C[6]O[6]N)(CN){1|N<3>,1|O<1>,4|C<3>}	N(CC[6])	178.1795	0.580	4	178.1795	0.337	4	177.7005	2.690	35	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[5,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5a,6]C[5,6]C[5])(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[5,6]C[5a,6]C[5,6]C[5])(C[6]O[6]N)(CN){1|C<2>,1|N<3>,1|O<1>,3|C<3>}	N(CC[6])	172.0840	0.000	1	172.0840	0.000	1	177.7005	2.690	35	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[3x6]C[6]H)(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]C[3x6]C[6]H)(C[6]N[6]N)(CN){1|C<2>,1|C<3>,2|C<4>,2|H<1>}	N(CC[6])	177.8930	0.127	2	177.8930	0.016	2	178.5387	1.259	3	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6,6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]N[6,6]N[6]H)(C[6]C[6]H)(CN)	N(CC[6])	C(C[6]C[6,6]C[6])(N)	C[6](C[6,6]N[6,6]N[6]H)(C[6]C[6]H)(CN){2|C<3>,2|C<4>,2|H<1>}	N(CC[6])	179.8300	0.000	1	179.8300	0.000	1	178.5387	1.259	3	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[5,6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[6]C[6,6]C[6a]H)(C[5,6]N[5,6]N[5])(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[6]C[6,6]C[6a]H)(C[5,6]N[5,6]N[5])(CN){1|C<4>,1|H<1>,5|C<3>}	N(CC[6])	177.2810	0.000	2	177.2810	0.000	2	177.7893	0.775	3	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[5,6]-3:C-2:	C-2:	C(C[6]C[5,6]C[6])(N)	C[6](C[6]C[6,6a]C[6a]H)(C[5,6]N[5,6]N[5])(CN)	N(CC[6])	C(C[6]C[5,6]C[6])(N)	C[6](C[6]C[6,6a]C[6a]H)(C[5,6]N[5,6]N[5])(CN){1|C<4>,1|H<1>,5|C<3>}	N(CC[6])	178.8060	0.000	1	178.8060	0.000	1	177.7893	0.775	3	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6,6]-3:C-2:	C-2:	C(C[6]C[6,6]C[6])(N)	C[6](C[6]C[6,6]C[6a]H)(C[6,6]N[6,6]N[6])(CN)	N(CC[6])	C(C[6]C[6,6]C[6])(N)	C[6](C[6]C[6,6]C[6a]H)(C[6,6]N[6,6]N[6])(CN){1|H<1>,6|C<3>}	N(CC[6])	173.8080	0.000	2	173.8080	0.000	2	173.8080	0.000	2	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]BH)(C[6]C[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]BH)(C[6]C[6]H)(CN){1|C<3>,1|C<4>,2|H<1>}	N(CC[6])	178.7750	0.000	1	178.7750	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6,6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6,6]N)(CN){2|C<4>,2|H<1>,3|C<3>}	N(CC[6])	178.3590	0.000	1	178.3590	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]N)(CN){1|C<4>,1|S<2>,2|C<2>,3|C<3>}	N(CC[6])	179.1505	0.549	2	179.1505	0.302	2	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[5a,6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[5a,6]N)(CN){1|N<3>,5|C<3>}	N(CC[6])	177.7600	0.000	1	177.7600	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C[6a]H)(C[6]N[6]N)(CN){1|C<4>,4|C<3>}	N(CC[6])	177.1750	0.000	1	177.1750	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]N)(CN){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	N(CC[6])	178.2325	0.515	2	178.1988	0.571	5	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]N)(CN){1|C<4>,3|C<3>}	N(CC[6])	178.4030	0.000	1	178.1988	0.571	5	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]N)(CN){1|S<4>,3|C<3>}	N(CC[6])	178.0630	1.392	2	178.1988	0.571	5	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5]C[6]H)(C[6]N[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5]C[6]H)(C[6]N[6]H)(CN){2|H<1>,4|C<3>}	N(CC[6])	177.0780	0.000	1	177.0780	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5a,6]CC)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5a,6]CC)(C[6]O[6]N)(CN){2|C<3>}	N(CC[6])	178.5830	0.354	3	178.5830	0.125	3	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>}	N(CC[6])	178.6970	0.000	1	178.6970	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]N[6])(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]N[6])(CN){1|H<1>,6|C<3>}	N(CC[6])	175.7700	0.000	1	175.7700	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]N)(CN){1|S<2>,3|C<3>}	N(CC[6])	178.7470	0.000	1	178.2144	2.002	5	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]N)(CN){4|C<3>}	N(CC[6])	178.0813	1.597	4	178.2144	2.002	5	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(CN){1|C<2>,1|H<1>,1|O<2>,2|C<3>}	N(CC[6])	176.9480	0.540	2	177.4330	0.852	3	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5a]C[6]H)(C[6]N[6]C)(CN){1|H<1>,1|O<2>,3|C<3>}	N(CC[6])	178.4030	0.000	1	177.4330	0.852	3	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[5a]C[6]H)(C[6]S[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[5a]C[6]H)(C[6]S[6]N)(CN){1|S<2>,3|C<3>}	N(CC[6])	177.3660	0.000	1	177.3660	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]N)(CN){1|H<1>,4|C<3>}	N(CC[6])	178.0095	0.887	2	178.7552	0.672	5	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]N)(CN){5|C<3>}	N(CC[6])	179.2523	0.153	3	178.7552	0.672	5	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(CN){1|C<4>,3|C<3>}	N(CC[6])	177.6000	0.984	2	178.0447	0.618	28	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(CN){1|S<4>,3|C<3>}	N(CC[6])	179.2320	0.000	1	178.0447	0.618	28	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(CN){4|C<3>}	N(CC[6])	178.0328	0.762	25	178.0447	0.618	28	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]CC)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]CC)(C[6]O[6]N)(CN){2|C<3>}	N(CC[6])	178.0690	0.738	2	178.0690	0.545	2	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]CH)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]CH)(C[6]O[6]N)(CN){2|C<3>}	N(CC[6])	178.4687	0.728	6	178.4687	0.530	6	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]C[5]H)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]C[5]H)(C[6]O[6]N)(CN){1|C<4>,1|O<2>,3|C<3>}	N(CC[6])	179.4440	0.141	2	178.5842	0.503	8	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]C[5]H)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]C[5]H)(C[6]O[6]N)(CN){1|H<1>,1|O<2>,3|C<3>}	N(CC[6])	178.4295	0.166	2	178.5842	0.503	8	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]C[5]H)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]C[5]H)(C[6]O[6]N)(CN){1|H<1>,4|C<3>}	N(CC[6])	178.2318	0.696	4	178.5842	0.503	8	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]C[5a]H)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]C[5a]H)(C[6]O[6]N)(CN){4|C<3>}	N(CC[6])	177.8920	0.000	1	177.8920	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]N)(CN){4|C<3>}	N(CC[6])	178.0730	1.096	26	178.0730	1.202	26	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]HH)(C[6]C[6a]N[6])(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6,6a]HH)(C[6]C[6a]N[6])(CN){1|H<1>,4|C<3>}	N(CC[6])	175.5480	0.000	1	175.5480	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]2C)(C[6]C[6]O)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]2C)(C[6]C[6]O)(CN){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N(CC[6])	176.8310	0.000	1	176.8310	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]BH)(C[6]C[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]BH)(C[6]C[6]H)(CN){1|C<3>,3|H<1>}	N(CC[6])	177.4630	1.191	2	177.4630	1.418	2	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]CH)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]CH)(C[6]O[6]N)(CN){2|C<3>}	N(CC[6])	179.4265	0.457	2	179.4265	0.209	2	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]DH)(C[6]N[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]DH)(C[6]N[6]H)(CN){1|C<3>,2|H<1>}	N(CC[6])	178.3860	0.000	1	178.3860	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CN){1|B<4>,1|C<3>,2|H<1>}	N(CC[6])	177.6535	1.883	2	177.6535	3.546	2	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]HH)(C[6]N[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]HH)(C[6]N[6]H)(CN){2|C<4>,2|H<1>}	N(CC[6])	176.9240	0.000	1	176.9240	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6]HH)(C[6]S[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6]HH)(C[6]S[6]N)(CN){1|C<4>,2|H<1>}	N(CC[6])	178.6990	0.000	1	178.6990	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]H)(CN){1|C<4>,2|H<1>,3|C<3>}	N(CC[6])	177.7320	0.000	1	177.7320	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]N)(CN){1|H<1>,5|C<3>}	N(CC[6])	177.7720	1.160	4	177.7720	1.346	4	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[5a]N[6])(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[5a]N[6])(CN){1|C<2>,1|H<1>,5|C<3>}	N(CC[6])	175.4225	1.893	2	175.0683	1.362	4	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[5a]N[6])(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[5a]N[6])(CN){2|H<1>,5|C<3>}	N(CC[6])	174.7140	0.000	2	175.0683	1.362	4	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(CN){1|C<4>,1|H<1>,1|N<3>,2|C<2>,2|C<3>}	N(CC[6])	179.7855	0.177	2	179.7855	0.032	2	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(CN){1|C<2>,1|H<1>,5|C<3>}	N(CC[6])	175.8308	1.103	10	176.0403	1.577	11	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6])(CN){1|H<1>,6|C<3>}	N(CC[6])	178.1350	0.000	1	176.0403	1.577	11	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(CN){1|C<4>,2|H<1>,4|C<3>}	N(CC[6])	176.5357	0.521	3	176.1952	0.786	12	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(CN){1|H<1>,2|C<4>,4|C<3>}	N(CC[6])	174.7700	0.000	1	176.1952	0.786	12	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(CN){1|N<3>,5|C<3>}	N(CC[6])	176.4346	0.786	7	176.1952	0.786	12	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(CN){6|C<3>}	N(CC[6])	174.9240	0.000	1	176.1952	0.786	12	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]N)(CN){1|C<2>,1|C<4>,3|C<3>}	N(CC[6])	176.5800	0.000	1	176.5800	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(CN){1|C<2>,1|H<1>,3|C<3>}	N(CC[6])	177.4134	0.924	5	177.3693	0.589	11	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]C)(CN){3|C<3>,3|H<1>}	N(CC[6])	177.3325	0.701	6	177.3693	0.589	11	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]H)(CN){1|C<2>,4|C<3>}	N(CC[6])	177.5690	1.329	2	177.5690	1.767	2	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CN){1|C<2>,1|C<4>,3|C<3>}	N(CC[6])	177.9545	0.110	2	178.1058	1.894	8	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CN){1|C<2>,1|H<1>,3|C<3>}	N(CC[6])	178.6250	0.000	1	178.1058	1.894	8	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CN){1|H<1>,4|C<3>}	N(CC[6])	179.3170	0.000	1	178.1058	1.894	8	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CN){5|C<3>}	N(CC[6])	177.7488	1.911	4	178.1058	1.894	8	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CN){1|C<2>,1|H<1>,3|C<3>}	N(CC[6])	175.2530	0.000	1	175.2530	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]Br)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]Br)(CN){4|C<3>}	N(CC[6])	177.0430	0.000	1	177.0430	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]N)(CN){1|C<4>,2|C<3>,2|H<1>}	N(CC[6])	178.7183	0.678	3	178.1578	1.160	18	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]N)(CN){4|C<3>}	N(CC[6])	178.0457	1.124	15	178.1578	1.160	18	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]N[5a,6]C[6a]H)(C[6]C[6a]N[6])(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]N[5a,6]C[6a]H)(C[6]C[6a]N[6])(CN){1|N<2>,5|C<3>}	N(CC[6])	175.6780	0.000	1	175.6780	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	C[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(N)	C[6](C[6]N[6]CH)(C[6]N[6]N)(CN)	N(CC[6])	C(C[6]C[6]2)(N)	C[6](C[6]N[6]CH)(C[6]N[6]N)(CN){1|C<3>,1|H<1>}	N(CC[6])	178.8490	0.000	1	178.8490	0.000	1	177.7385	1.646	191	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	P[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]P[6])(N)	C[6](P[6]C[6,6a]C[6a]2)(C[6]C[6]H)(CN)	N(CC[6])	C(C[6]C[6]P[6])(N)	C[6](P[6]C[6,6a]C[6a]2)(C[6]C[6]H)(CN){7|C<3>}	N(CC[6])	177.8120	0.000	1	177.8120	0.000	1	177.6355	0.651	8	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	P[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]P[6])(N)	C[6](P[6]C[6a]2C[6])(C[6]C[6]H)(CN)	N(CC[6])	C(C[6]C[6]P[6])(N)	C[6](P[6]C[6a]2C[6])(C[6]C[6]H)(CN){1|C<2>,1|H<1>,5|C<3>}	N(CC[6])	177.4522	0.719	5	177.6103	0.753	7	177.6355	0.651	8	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	901	0:SP1_SP1_SP2	C	C[6]	N	3:1:	4:3:2:	2:	C[6]-3:N-1:	P[6]-4:C[6]-3:C-2:	C-2:	C(C[6]C[6]P[6])(N)	C[6](P[6]C[6a]2C[6])(C[6]C[6]H)(CN)	N(CC[6])	C(C[6]C[6]P[6])(N)	C[6](P[6]C[6a]2C[6])(C[6]C[6]H)(CN){1|C<2>,6|C<3>}	N(CC[6])	178.0055	1.419	2	177.6103	0.753	7	177.6355	0.651	8	177.7077	1.849	242	177.4135	25.019	594	177.4264	24.831	599
983	762	909	0:SP1_SP2_SP3	C	C[6]	S	3:2:	2:2:2:	2:2:	C[6]-3:S-2:	C[6]-2:C[6]-2:C-2:	C-2:C-2:	C(C[6]C[6]2)(SC)	C[6](C[6]C[6])2(CS)	S(CC[6])(CC)	C(C[6]C[6]2)(SC)	C[6](C[6]C[6])2(CS){1|C<2>}	S(CC[6])(CC)	112.2840	0.000	1	112.2840	0.000	1	112.2840	0.000	1	112.2840	0.000	1	110.0215	10.238	2	110.0215	10.238	2
983	762	909	0:SP1_SP2_SP3	C	C[6]	S	3:2:	2:2:2:	4:2:	C[6]-3:S-2:	C[6]-2:C[6]-2:C-2:	C-4:C-2:	C(C[6]C[6]2)(SC)	C[6](C[6]C[6])2(CS)	S(CC[6]2H)(CC[6])	C(C[6]C[6]2)(SC)	C[6](C[6]C[6])2(CS){1|C<2>}	S(CC[6]2H)(CC[6])	107.7590	0.000	1	107.7590	0.000	1	107.7590	0.000	1	107.7590	0.000	1	110.0215	10.238	2	110.0215	10.238	2
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	2:2:2:	2:2:1:	C[6]-3:C-3:	C[6]-2:C[6]-2:C-2:	C-2:N-2:O-1:	C(C[6]C[6]2)(CNO)	C[6](C[6]C[6])2(CC)	C(CC[6])(NC)(O)	C(C[6]C[6]2)(CNO)	C[6](C[6]C[6])2(CC){1|C<2>}	C(CC[6])(NC)(O)	112.1570	0.000	1	112.1570	0.000	1	112.1570	0.000	1	112.1570	0.000	1	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	2:2:2:	2:3:3:	C[6]-3:C-3:	C[6]-2:C[6]-2:C-2:	C-2:C-3:C-3:	C(C[6]C[6]2)(CCC)	C[6](C[6]C[6])2(CC)	C(CC[6])(CCN)(CNO)	C(C[6]C[6]2)(CCC)	C[6](C[6]C[6])2(CC){1|C<3>}	C(CC[6])(CCN)(CNO)	113.2560	0.000	1	113.2560	0.000	1	113.2560	0.000	1	113.2560	0.000	1	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	3:2:2:	3:2:1:	C[6]-3:C-3:	C[6]-3:C[6]-2:C-2:	C[6a]-3:C-2:H-1:	C(C[6]C[6]2)(CC[6a]H)	C[6](C[6]C[6]H)(C[6]C[6])(CC)	C(C[6a]C[6a]2)(CC[6])(H)	C(C[6]C[6]2)(CC[6a]H)	C[6](C[6]C[6]H)(C[6]C[6])(CC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6])(H)	130.4600	0.000	1	130.4600	0.000	1	130.4600	0.000	1	130.4600	0.000	1	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	3:3:2:	3:2:1:	C[6]-3:C-3:	C[6]-3:C[6]-3:C-2:	N-3:C-2:O-1:	C(C[6]C[6]2)(CNO)	C[6](C[6]C[6]Pd)(C[6]C[6]C)(CC)	C(NC[6]Pd)(CC[6])(O)	C(C[6]C[6]2)(CNO)	C[6](C[6]C[6]Pd)(C[6]C[6]C)(CC){1|C<2>}	C(NC[6]Pd)(CC[6])(O)	116.3990	0.000	1	116.3990	0.000	1	116.3990	0.000	1	116.3990	0.000	1	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	3:4:2:	2:1:1:	C[6]-3:C-3:	C[5a,6]-3:C[6]-4:C-2:	C-2:H-1:H-1:	C(C[6]C[5a,6]C[6])(CHH)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HO)(CC)	C(CC[6])(H)2	C(C[6]C[5a,6]C[6])(CHH)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HO)(CC){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C(CC[6])(H)2	177.4670	0.000	1	177.4670	0.000	1	177.4670	0.000	1	176.4623	5.838	3	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	3:4:2:	2:1:1:	C[6]-3:C-3:	C[6,6a]-3:C[5,6]-4:C-2:	C-2:Br-1:H-1:	C(C[6]C[6,6a]C[5,6])(CBrH)	C[6](C[6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6,6]C[5]C)(CC)	C(CC[6])(Br)(H)	C(C[6]C[6,6a]C[5,6])(CBrH)	C[6](C[6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6,6]C[5]C)(CC){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(CC[6])(Br)(H)	175.9600	3.188	2	175.9600	10.161	2	175.9600	10.161	2	176.4623	5.838	3	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	3:4:2:	3:3:2:	C[6]-3:C-3:	C[6,6a]-3:C[6]-4:C-2:	C[6a]-3:C[6a]-3:C-2:	C(C[6]C[6,6a]C[6])(CC[6a]2)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC)	C(C[6a]C[6a]2)2(CC[6])	C(C[6]C[6,6a]C[6])(CC[6a]2)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC){1|C<4>,1|H<1>,4|C<3>}	C(C[6a]C[6a]2)2(CC[6])	175.6930	0.000	1	175.6930	0.000	1	175.8260	0.596	3	175.8260	0.596	3	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	3:4:2:	3:3:2:	C[6]-3:C-3:	C[6,6a]-3:C[6]-4:C-2:	C[6a]-3:C[6a]-3:C-2:	C(C[6]C[6,6a]C[6])(CC[6a]2)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CC)	C(C[6a]C[6a]2)2(CC[6])	C(C[6]C[6,6a]C[6])(CC[6a]2)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CC){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C(C[6a]C[6a]2)2(CC[6])	175.8925	1.080	2	175.8925	1.166	2	175.8260	0.596	3	175.8260	0.596	3	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	4:4:2:	2:1:1:	C[6]-3:C-3:	C[6]-4:C[6]-4:C-2:	C-2:Br-1:H-1:	C(C[6]C[6]2)(CBrH)	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CC)	C(CC[6])(Br)(H)	C(C[6]C[6]2)(CBrH)	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CC){1|C<4>,4|H<1>}	C(CC[6])(Br)(H)	175.8090	0.000	1	175.8090	0.000	1	175.8090	0.000	1	177.2630	2.388	5	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	4:4:2:	2:1:1:	C[6]-3:C-3:	C[6]-4:C[6]-4:C-2:	C-2:H-1:H-1:	C(C[6]C[6]2)(CHH)	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CC)	C(CC[6])(H)2	C(C[6]C[6]2)(CHH)	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CC){2|C<3>}	C(CC[6])(H)2	177.8150	0.000	1	177.8150	0.000	1	178.4220	0.737	2	177.2630	2.388	5	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	4:4:2:	2:1:1:	C[6]-3:C-3:	C[6]-4:C[6]-4:C-2:	C-2:H-1:H-1:	C(C[6]C[6]2)(CHH)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC)	C(CC[6])(H)2	C(C[6]C[6]2)(CHH)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC){1|C<4>,4|H<1>}	C(CC[6])(H)2	179.0290	0.000	1	179.0290	0.000	1	178.4220	0.737	2	177.2630	2.388	5	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	4:4:2:	2:1:1:	C[6]-3:C-3:	C[6]-4:C[6]-4:C-2:	C-2:H-1:I-1:	C(C[6]C[6]2)(CHI)	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CC)	C(CC[6])(H)(I)	C(C[6]C[6]2)(CHI)	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CC){1|C<4>,4|H<1>}	C(CC[6])(H)(I)	176.8310	1.908	2	176.8310	3.640	2	176.8310	3.640	2	177.2630	2.388	5	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	4:4:2:	2:3:1:	C[6]-3:C-3:	C[6,6]-4:C[6]-4:C-2:	C-2:C-3:H-1:	C(C[6]C[6,6]C[6])(CCH)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CC)	C(CC[6])(COO)(H)	C(C[6]C[6,6]C[6])(CCH)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CC){3|C<4>,5|H<1>}	C(CC[6])(COO)(H)	177.5920	2.124	2	177.5920	4.512	2	177.5920	4.512	2	177.2120	1.778	6	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	4:4:2:	2:3:1:	C[6]-3:C-3:	C[6]-4:C[6]-4:C-2:	C-2:C-3:H-1:	C(C[6]C[6]2)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CC)	C(CC[6])(CCC)(H)	C(C[6]C[6]2)(CCH)	C[6](C[6]C[6]CC)(C[6]C[6]CO)(CC){1|C<4>,4|H<1>}	C(CC[6])(CCC)(H)	177.0220	1.147	4	177.0220	1.315	4	177.0220	1.315	4	177.2120	1.778	6	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	4:4:2:	3:2:2:	C[6]-3:C-3:	C[6]-4:C[6]-4:C-2:	C[6a]-3:C-2:C-2:	C(C[6]C[6]2)(CC[6a]C)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC)	C(C[6a]C[6a]2)(CC[6])(CN)	C(C[6]C[6]2)(CC[6a]C)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6])(CN)	176.7587	1.715	3	176.7587	2.941	3	176.7587	2.941	3	176.7587	2.941	3	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	4:4:2:	3:3:2:	C[6]-3:C-3:	C[4,6]-4:C[6]-4:C-2:	C[6a]-3:C[6a]-3:C-2:	C(C[6]C[4,6]C[6])(CC[6a]2)	C[6](C[4,6]C[4,6]C[4]O)(C[6]O[6]HH)(CC)	C(C[6a]C[6a]2)2(CC[6])	C(C[6]C[4,6]C[6])(CC[6a]2)	C[6](C[4,6]C[4,6]C[4]O)(C[6]O[6]HH)(CC){1|C<3>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)2(CC[6])	173.1070	0.000	1	173.1070	0.000	1	173.1070	0.000	1	173.1070	0.000	1	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	4:4:2:	3:4:2:	C[6]-3:C-3:	C[6]-4:C[6]-4:C-2:	C[6a]-3:C-4:C-2:	C(C[6]C[6]2)(CC[6a]C)	C[6](C[6]C[6]HH)2(CC)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(CC[6])	C(C[6]C[6]2)(CC[6a]C)	C[6](C[6]C[6]HH)2(CC){1|C<4>,4|H<1>}	C(C[6a]C[6a]N[6a])(CC[6a]HO)(CC[6])	177.4530	0.000	1	177.4530	0.000	1	177.4530	0.000	1	177.4530	0.000	1	167.9728	460.237	27	167.9728	460.237	27
983	762	930	0:SP1_SP2_SP2	C	C[6]	C	3:3:	4:4:2:	4:2:1:	C[6]-3:C-3:	C[6]-4:C[6]-4:C-2:	C[6,6]-4:C-2:H-1:	C(C[6]C[6]2)(CC[6,6]H)	C[6](C[6]C[3,6]HO)(C[6]C[6]HH)(CC)	C(C[6,6]C[3x6]C[6,6]C)(CC[6])(H)	C(C[6]C[6]2)(CC[6,6]H)	C[6](C[6]C[3,6]HO)(C[6]C[6]HH)(CC){1|H<1>,2|C<4>,2|O<2>}	C(C[6,6]C[3x6]C[6,6]C)(CC[6])(H)	175.7060	0.000	1	175.7060	0.000	1	175.7060	0.000	1	175.7060	0.000	1	167.9728	460.237	27	167.9728	460.237	27
983	762	941	0:SP1_SP2_SP2	C	C[6]	N	3:2:	2:2:2:	2:3:	C[6]-3:N-2:	C[6]-2:N[6]-2:C-2:	C-2:N-3:	C(C[6]C[6]N[6])(NN)	C[6](C[6]C[6])(N[6]C[6])(CN)	N(CC[6])(NPdC)	C(C[6]C[6]N[6])(NN)	C[6](C[6]C[6])(N[6]C[6])(CN){1|C<3>,1|C<4>}	N(CC[6])(NPdC)	120.5410	0.000	1	120.5410	0.000	1	120.5410	0.000	1	120.5410	0.000	1	150.5311	812.321	9	150.5311	812.321	9
983	762	941	0:SP1_SP2_SP2	C	C[6]	N	3:2:	3:2:2:	2:2:	C[6]-3:N-2:	C[6]-3:C[6]-2:C-2:	C-2:C-2:	C(C[6]C[6]2)(NC)	C[6](C[6]C[6]O)(C[6]C[6])(CN)	N(CC[6])(CC)	C(C[6]C[6]2)(NC)	C[6](C[6]C[6]O)(C[6]C[6])(CN){1|C<2>,1|O<2>}	N(CC[6])(CC)	121.0585	0.589	2	121.0585	0.347	2	121.0585	0.347	2	121.0585	0.347	2	150.5311	812.321	9	150.5311	812.321	9
983	762	941	0:SP1_SP2_SP2	C	C[6]	N	3:2:	3:3:2:	2:2:	C[6]-3:N-2:	C[6]-3:C[6]-3:C-2:	C-2:N-2:	C(C[6]C[6]2)(NN)	C[6](C[6]C[6]H)2(CN)	N(CC[6])(NC)	C(C[6]C[6]2)(NN)	C[6](C[6]C[6]H)2(CN){1|N<3>,2|H<1>}	N(CC[6])(NC)	119.3740	0.000	1	119.3740	0.000	1	119.3740	0.000	1	119.3740	0.000	1	150.5311	812.321	9	150.5311	812.321	9
983	762	941	0:SP1_SP2_SP2	C	C[6]	N	3:2:	3:3:2:	2:4:	C[6]-3:N-2:	N[6]-3:N[6]-3:C-2:	C-2:C-4:	C(C[6]N[6]2)(NC)	C[6](N[6]C[6a]C[6])2(CN)	N(CC[6])(CC3)	C(C[6]N[6]2)(NC)	C[6](N[6]C[6a]C[6])2(CN){1|C<4>,2|O<1>,4|C<3>}	N(CC[6])(CC3)	174.7740	0.000	1	174.7740	0.000	1	174.7740	0.000	1	174.7740	0.000	1	150.5311	812.321	9	150.5311	812.321	9
983	762	941	0:SP1_SP2_SP2	C	C[6]	N	3:2:	3:3:2:	3:2:	C[6]-3:N-2:	N[6]-3:N[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]N[6]2)(NC[6a])	C[6](N[6]C[6a]C[6])2(CN)	N(C[6a]C[6a]2)(CC[6])	C(C[6]N[6]2)(NC[6a])	C[6](N[6]C[6a]C[6])2(CN){1|C<4>,2|O<1>,4|C<3>}	N(C[6a]C[6a]2)(CC[6])	173.7555	0.233	2	173.7555	0.054	2	173.7555	0.054	2	173.7555	0.054	2	150.5311	812.321	9	150.5311	812.321	9
983	762	941	0:SP1_SP2_SP2	C	C[6]	N	3:2:	3:3:2:	4:2:	C[6]-3:N-2:	N[6]-3:N[6]-3:C-2:	C-4:C-2:	C(C[6]N[6]2)(NC)	C[6](N[6]C[6a]C[6])2(CN)	N(CC[6a]HH)(CC[6])	C(C[6]N[6]2)(NC)	C[6](N[6]C[6a]C[6])2(CN){1|C<4>,2|O<1>,4|C<3>}	N(CC[6a]HH)(CC[6])	176.6540	0.000	1	176.6540	0.000	1	176.6540	0.000	1	175.2315	4.047	2	150.5311	812.321	9	150.5311	812.321	9
983	762	941	0:SP1_SP2_SP2	C	C[6]	N	3:2:	3:3:2:	4:2:	C[6]-3:N-2:	N[6]-3:N[6]-3:C-2:	C[6]-4:C-2:	C(C[6]N[6]2)(NC[6])	C[6](N[6]C[6a]C[6])2(CN)	N(C[6]C[6]2H)(CC[6])	C(C[6]N[6]2)(NC[6])	C[6](N[6]C[6a]C[6])2(CN){1|C<4>,2|O<1>,4|C<3>}	N(C[6]C[6]2H)(CC[6])	173.8090	0.000	1	173.8090	0.000	1	173.8090	0.000	1	175.2315	4.047	2	150.5311	812.321	9	150.5311	812.321	9
983	762	951	0:SP1_SP-NON_SP2	C	C[6]	H	3:1:	3:2:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-2:C-2:	C-2:	C(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6])(CH)	H(CC[6])	C(C[6]C[6]2)(H)	C[6](C[6]C[6]H)(C[6]C[6])(CH){1|C<3>,2|H<1>}	H(CC[6])	158.2580	0.000	1	158.2580	0.000	1	158.2580	0.000	1	158.2580	0.000	1	132.8130	1294.896	2	132.8130	1294.896	2
983	762	951	0:SP1_SP-NON_SP2	C	C[6]	H	3:1:	3:3:2:	2:	C[6]-3:H-1:	C[6]-3:C[6]-3:C-2:	C-2:	C(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]H)(CH)	H(CC[6])	C(C[6]C[6]2)(H)	C[6](C[6]C[6]C)(C[6]C[6]H)(CH){1|C<2>,2|C<4>}	H(CC[6])	107.3680	0.000	1	107.3680	0.000	1	107.3680	0.000	1	107.3680	0.000	1	132.8130	1294.896	2	132.8130	1294.896	2
983	762	983	0:SP1_SP1_SP2	C	C[6,6]	C	3:2:	4:3:2:	3:2:	C[6,6]-3:C-2:	C[3x6]-4:C[6,6]-3:C-2:	C[6a]-3:C-2:	C(C[6,6]C[3x6]C[6,6])(CC[6a])	C[6,6](C[3x6]C[4,5,6,6]C[6,6]H)(C[6,6]C[3x6]C)(CC)	C(C[6a]C[6a]2)(CC[6,6])	C(C[6,6]C[3x6]C[6,6])(CC[6a])	C[6,6](C[3x6]C[4,5,6,6]C[6,6]H)(C[6,6]C[3x6]C)(CC){2|C<3>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[6,6])	176.9355	0.511	2	176.9355	0.261	2	176.9355	0.261	2	176.9355	0.261	2	176.9355	0.261	2	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	2:2:2:	2:1:	C[6]-3:C-2:	N[6]-2:N[6]-2:C-2:	C-2:H-1:	C(C[6]N[6]2)(CH)	C[6](N[6]N[6])2(CC)	C(CC[6])(H)	C(C[6]N[6]2)(CH)	C[6](N[6]N[6])2(CC){3|C<3>}	C(CC[6])(H)	177.8830	0.000	1	177.8830	0.000	1	177.8830	0.000	1	177.8830	0.000	1	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	2:2:2:	2:2:	C[6]-3:C-2:	C[6]-2:C[6]-2:C-2:	C-2:C-2:	C(C[6]C[6]2)(CC)	C[6](C[6]C[6])2(CC)	C(CC[6])(CC)	C(C[6]C[6]2)(CC)	C[6](C[6]C[6])2(CC){1|C<2>}	C(CC[6])(CC)	178.7930	0.000	1	178.7930	0.000	1	178.7930	0.000	1	178.7020	0.077	3	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	2:2:2:	2:2:	C[6]-3:C-2:	N[6]-2:N[6]-2:C-2:	C-2:C-2:	C(C[6]N[6]2)(CC)	C[6](N[6]N[6])2(CC)	C(CC[6])(CC)	C(C[6]N[6]2)(CC)	C[6](N[6]N[6])2(CC){3|C<3>}	C(CC[6])(CC)	178.6565	0.377	2	178.6565	0.142	2	178.6565	0.142	2	178.7020	0.077	3	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	2:2:2:	2:4:	C[6]-3:C-2:	N[6]-2:N[6]-2:C-2:	C-2:Si-4:	C(C[6]N[6]2)(CSi)	C[6](N[6]N[6])2(CC)	C(CC[6])(SiC3)	C(C[6]N[6]2)(CSi)	C[6](N[6]N[6])2(CC){3|C<3>}	C(CC[6])(SiC3)	176.2510	0.266	4	176.2510	0.071	4	176.2510	0.071	4	176.2510	0.071	4	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	2:2:2:	3:2:	C[6]-3:C-2:	C[6]-2:C[6]-2:C-2:	C[6]-3:C-2:	C(C[6]C[6]2)(CC[6])	C[6](C[6]C[6])2(CC)	C(C[6]C[6]2)(CC[6])	C(C[6]C[6]2)(CC[6])	C[6](C[6]C[6])2(CC){1|C<3>}	C(C[6]C[6]2)(CC[6])	128.1160	0.000	1	124.9335	20.257	2	124.9335	20.257	2	124.9335	20.257	2	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	2:2:2:	3:2:	C[6]-3:C-2:	C[6]-2:C[6]-2:C-2:	C[6]-3:C-2:	C(C[6]C[6]2)(CC[6])	C[6](C[6]C[6])2(CC)	C(C[6]C[6]2)(CC[6])	C(C[6]C[6]2)(CC[6])	C[6](C[6]C[6])2(CC){1|O<2>,2|C<4>}	C(C[6]C[6]2)(CC[6])	121.7510	0.000	1	124.9335	20.257	2	124.9335	20.257	2	124.9335	20.257	2	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:2:2:	3:2:	C[6]-3:C-2:	C[5,6]-3:C[6]-2:C-2:	C[6]-3:C-2:	C(C[6]C[5,6]C[6])(CC[6])	C[6](C[5,6]C[5,6]C[5])(C[6]C[6])(CC)	C(C[6]C[6]2)(CC[6])	C(C[6]C[5,6]C[6])(CC[6])	C[6](C[5,6]C[5,6]C[5])(C[6]C[6])(CC){2|C<2>,2|C<3>}	C(C[6]C[6]2)(CC[6])	123.1060	0.000	1	123.1060	0.000	1	123.1060	0.000	1	159.9348	662.504	6	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:2:2:	3:2:	C[6]-3:C-2:	C[5,6]-3:O[6]-2:C-2:	C[6a]-3:C-2:	C(C[6]C[5,6]O[6])(CC[6a])	C[6](C[5,6]C[5,6]C[5])(O[6]C[6,6a])(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[5,6]O[6])(CC[6a])	C[6](C[5,6]C[5,6]C[5])(O[6]C[6,6a])(CC){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[6])	175.3810	0.000	1	175.3810	0.000	1	175.3810	0.000	1	159.9348	662.504	6	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:2:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-2:C-2:	C[5]-3:C-2:	C(C[6]C[6]2)(CC[5])	C[6](C[6]C[6]H)(C[6]C[6])(CC)	C(C[5]C[5]2)(CC[6])	C(C[6]C[6]2)(CC[5])	C[6](C[6]C[6]H)(C[6]C[6])(CC){1|C<3>,2|H<1>}	C(C[5]C[5]2)(CC[6])	177.2830	0.000	1	177.2830	0.000	1	177.2830	0.000	1	159.9348	662.504	6	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:2:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-2:C-2:	C[6]-3:C-2:	C(C[6]C[6]2)(CC[6])	C[6](C[6]C[6]C)(C[6]C[6])(CC)	C(C[6]C[5,6]C[6])(CC[6])	C(C[6]C[6]2)(CC[6])	C[6](C[6]C[6]C)(C[6]C[6])(CC){1|C<2>,1|O<1>,1|O<2>}	C(C[6]C[5,6]C[6])(CC[6])	130.6090	0.000	1	130.6090	0.000	1	130.6090	0.000	1	159.9348	662.504	6	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:2:2:	3:2:	C[6]-3:C-2:	C[6]-3:N[6]-2:C-2:	C[6a]-3:C-2:	C(C[6]C[6]N[6])(CC[6a])	C[6](C[6]C[6]H)(N[6]C[6])(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]N[6])(CC[6a])	C[6](C[6]C[6]H)(N[6]C[6])(CC){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6])	176.3380	0.000	1	176.3380	0.000	1	176.3380	0.000	1	159.9348	662.504	6	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:2:2:	3:2:	C[6]-3:C-2:	N[6]-3:N[6]-2:C-2:	C[6a]-3:C-2:	C(C[6]N[6]2)(CC[6a])	C[6](N[6]C[6]C)(N[6]C[6])(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]N[6]2)(CC[6a])	C[6](N[6]C[6]C)(N[6]C[6])(CC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6])	176.8920	0.000	1	176.8920	0.000	1	176.8920	0.000	1	159.9348	662.504	6	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:1:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C-2:H-1:	C(C[6]C[6]2)(CH)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(CC[6])(H)	C(C[6]C[6]2)(CH)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Pd<4>,1|C<3>,1|H<1>}	C(CC[6])(H)	179.5230	0.000	1	176.8847	3.974	4	177.6552	3.190	9	176.5489	8.828	11	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:1:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C-2:H-1:	C(C[6]C[6]2)(CH)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(CC[6])(H)	C(C[6]C[6]2)(CH)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Pt<4>,1|C<3>,1|H<1>}	C(CC[6])(H)	174.6890	0.000	1	176.8847	3.974	4	177.6552	3.190	9	176.5489	8.828	11	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:1:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C-2:H-1:	C(C[6]C[6]2)(CH)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(CC[6])(H)	C(C[6]C[6]2)(CH)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Re<6>,1|C<3>,1|H<1>}	C(CC[6])(H)	176.6635	0.209	2	176.8847	3.974	4	177.6552	3.190	9	176.5489	8.828	11	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:1:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C-2:H-1:	C(C[6]C[6]2)(CH)	C[6](C[6]C[6]H)2(CC)	C(CC[6])(H)	C(C[6]C[6]2)(CH)	C[6](C[6]C[6]H)2(CC){3|N<3>}	C(CC[6])(H)	178.2716	1.526	5	178.2716	2.330	5	177.6552	3.190	9	176.5489	8.828	11	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:1:	C[6]-3:C-2:	N[6]-3:C[6]-3:C-2:	C-2:H-1:	C(C[6]C[6]N[6])(CH)	C[6](N[6]B[3,3,5,4x6]C[6])(C[6]C[6]H)(CC)	C(CC[6])(H)	C(C[6]C[6]N[6])(CH)	C[6](N[6]B[3,3,5,4x6]C[6])(C[6]C[6]H)(CC){1|C<3>,3|B<6>,3|H<1>}	C(CC[6])(H)	171.5705	1.477	2	171.5705	2.182	2	171.5705	2.182	2	176.5489	8.828	11	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C-2:C-2:	C(C[6]C[6]2)(CC)	C[6](C[6]C[6]H)2(CC)	C(CC[6])(CC)	C(C[6]C[6]2)(CC)	C[6](C[6]C[6]H)2(CC){1|N<3>,2|H<1>}	C(CC[6])(CC)	174.3315	0.408	2	174.3315	0.166	2	174.3315	0.166	2	174.3315	0.166	2	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:3:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C-2:C-3:	C(C[6]C[6]2)(CC)	C[6](C[6]C[6]H)2(CC)	C(CC[6])(CBrC)	C(C[6]C[6]2)(CC)	C[6](C[6]C[6]H)2(CC){1|C<3>,1|H<1>}	C(CC[6])(CBrC)	177.6280	0.000	1	177.6280	0.000	1	177.6280	0.000	1	176.8905	1.088	2	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:3:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C-2:Ga-3:	C(C[6]C[6]2)(CGa)	C[6](C[6]C[6]H)2(CC)	C(CC[6])(GaCC)	C(C[6]C[6]2)(CGa)	C[6](C[6]C[6]H)2(CC){1|N<3>,2|C<4>}	C(CC[6])(GaCC)	176.1530	0.000	1	176.1530	0.000	1	176.1530	0.000	1	176.8905	1.088	2	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:4:	C[6]-3:C-2:	C[5a,6]-3:C[5a,6]-3:C-2:	C-2:Si-4:	C(C[6]C[5a,6]2)(CSi)	C[6](C[5a,6]N[5a,6]C[5a])2(CC)	C(CC[6])(SiC3)	C(C[6]C[5a,6]2)(CSi)	C[6](C[5a,6]N[5a,6]C[5a])2(CC){1|B<4>,2|C<4>,4|C<3>}	C(CC[6])(SiC3)	177.9390	1.284	3	177.9390	1.649	3	177.9390	1.649	3	176.3700	5.046	60	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:4:	C[6]-3:C-2:	C[5a,6]-3:C[6,6a]-3:C-2:	C-2:Si-4:	C(C[6]C[5a,6]C[6,6a])(CSi)	C[6](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6,6a]C[6a])(CC)	C(CC[6])(SiC3)	C(C[6]C[5a,6]C[6,6a])(CSi)	C[6](C[5a,6]C[5a,6]S[5a])(C[6,6a]C[6,6a]C[6a])(CC){1|H<1>,1|S<2>,4|C<3>}	C(CC[6])(SiC3)	178.9055	0.612	2	178.9055	0.374	2	178.9055	0.374	2	176.3700	5.046	60	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:4:	C[6]-3:C-2:	C[6,6]-3:C[6]-3:C-2:	C-2:Si-4:	C(C[6]C[6,6]C[6])(CSi)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(CC)	C(CC[6])(SiC3)	C(C[6]C[6,6]C[6])(CSi)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(CC){3|H<1>,4|C<4>}	C(CC[6])(SiC3)	176.6255	3.002	2	176.6255	9.010	2	176.6255	9.010	2	176.3700	5.046	60	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:4:	C[6]-3:C-2:	C[6,6a]-3:C[6,6a]-3:C-2:	C-2:Si-4:	C(C[6]C[6,6a]2)(CSi)	C[6](C[6,6a]C[6,6a]C[6a])2(CC)	C(CC[6])(SiC3)	C(C[6]C[6,6a]2)(CSi)	C[6](C[6,6a]C[6,6a]C[6a])2(CC){2|H<1>,5|C<3>}	C(CC[6])(SiC3)	179.3695	0.385	2	179.3695	0.149	2	179.3695	0.149	2	176.3700	5.046	60	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:4:	C[6]-3:C-2:	C[6,6a]-3:C[6]-3:C-2:	C-2:Si-4:	C(C[6]C[6,6a]C[6])(CSi)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6,6a]C[6a])(CC)	C(CC[6])(SiC3)	C(C[6]C[6,6a]C[6])(CSi)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6,6a]C[6a])(CC){1|H<1>,6|C<3>}	C(CC[6])(SiC3)	176.1020	0.000	1	176.1020	0.000	1	176.1020	0.000	1	176.3700	5.046	60	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:4:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C-2:C-4:	C(C[6]C[6]2)(CC)	C[6](C[6]C[6]H)2(CC)	C(CC[6])(CCHH)	C(C[6]C[6]2)(CC)	C[6](C[6]C[6]H)2(CC){3|N<3>}	C(CC[6])(CCHH)	175.4980	0.000	1	175.4980	0.000	1	175.4980	0.000	1	176.3700	5.046	60	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:4:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C-2:Si-4:	C(C[6]C[6]2)(CSi)	C[6](C[6]C[6]H)(C[6]N[6]C)(CC)	C(CC[6])(SiC3)	C(C[6]C[6]2)(CSi)	C[6](C[6]C[6]H)(C[6]N[6]C)(CC){1|B<4>,1|C<3>,1|H<1>}	C(CC[6])(SiC3)	173.5300	1.875	2	173.5300	3.517	2	176.2174	4.882	46	176.3700	5.046	60	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:4:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C-2:Si-4:	C(C[6]C[6]2)(CSi)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(CC[6])(SiC3)	C(C[6]C[6]2)(CSi)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Pt<4>,1|C<3>,1|H<1>}	C(CC[6])(SiC3)	176.2065	2.212	40	176.3395	4.676	44	176.2174	4.882	46	176.3700	5.046	60	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:4:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C-2:Si-4:	C(C[6]C[6]2)(CSi)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(CC[6])(SiC3)	C(C[6]C[6]2)(CSi)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Re<6>,1|C<3>,1|H<1>}	C(CC[6])(SiC3)	177.6697	0.896	4	176.3395	4.676	44	176.2174	4.882	46	176.3700	5.046	60	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:4:	C[6]-3:C-2:	C[6]-3:N[6]-3:C-2:	C-2:Si-4:	C(C[6]C[6]N[6])(CSi)	C[6](C[6]C[6]C)(N[6]C[6]B)(CC)	C(CC[6])(SiC3)	C(C[6]C[6]N[6])(CSi)	C[6](C[6]C[6]C)(N[6]C[6]B)(CC){1|C<3>,2|H<1>}	C(CC[6])(SiC3)	172.9665	0.173	2	172.9665	0.030	2	172.9665	0.030	2	176.3700	5.046	60	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	2:4:	C[6]-3:C-2:	N[6]-3:C[6]-3:C-2:	C-2:C-4:	C(C[6]C[6]N[6])(CC)	C[6](N[6]C[6]Zr)(C[6]C[6]H)(CC)	C(CC[6])(CCHH)	C(C[6]C[6]N[6])(CC)	C[6](N[6]C[6]Zr)(C[6]C[6]H)(CC){1|C<3>,1|H<1>}	C(CC[6])(CCHH)	175.0480	0.000	1	175.0480	0.000	1	175.0480	0.000	1	176.3700	5.046	60	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[5a,6]-3:C[5a,6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[5a,6]2)(CC[6a])	C[6](C[5a,6]N[5a,6]C[5a])2(CC)	C(C[6a]C[5a,6a]C[6a])(CC[6])	C(C[6]C[5a,6]2)(CC[6a])	C[6](C[5a,6]N[5a,6]C[5a])2(CC){1|B<4>,2|H<1>,4|C<3>}	C(C[6a]C[5a,6a]C[6a])(CC[6])	179.2420	0.000	1	179.2420	0.000	1	176.0655	5.100	13	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[5a,6]-3:C[5a,6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[5a,6]2)(CC[6a])	C[6](C[5a,6]N[5a,6]C[5a])2(CC)	C(C[6a]C[6a,6a]C[6a])(CC[6])	C(C[6]C[5a,6]2)(CC[6a])	C[6](C[5a,6]N[5a,6]C[5a])2(CC){1|B<4>,2|H<1>,4|C<3>}	C(C[6a]C[6a,6a]C[6a])(CC[6])	178.1200	0.000	1	178.1200	0.000	1	176.0655	5.100	13	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[5a,6]-3:C[5a,6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[5a,6]2)(CC[6a])	C[6](C[5a,6]N[5a,6]C[5a])2(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[5a,6]2)(CC[6a])	C[6](C[5a,6]N[5a,6]C[5a])2(CC){1|B<4>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[6])	175.5900	2.107	11	175.5900	4.441	11	176.0655	5.100	13	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[5a,6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[5a,6]C[6])(CC[6a])	C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6,6a]C[6a])(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[5a,6]C[6])(CC[6a])	C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6,6a]C[6a])(CC){1|C<4>,6|C<3>}	C(C[6a]C[6a]2)(CC[6])	178.2350	0.000	1	178.2350	0.000	1	178.2350	0.000	1	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6,6a]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6,6a]C[6])(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6,6a]C[6])(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CC){1|N<3>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6])	177.6865	0.776	2	177.6865	0.602	2	176.8498	1.173	4	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6,6a]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6,6a]C[6])(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6,6a]C[6])(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC){1|N<3>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6])	176.0130	0.344	2	176.0130	0.118	2	176.8498	1.173	4	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6,6a]-3:N[6]-3:C-2:	C[6]-3:C-2:	C(C[6]C[6,6a]N[6])(CC[6])	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CC)	C(C[6]C[6,6a]N[6])(CC[6])	C(C[6]C[6,6a]N[6])(CC[6])	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CC){2|H<1>,3|C<3>}	C(C[6]C[6,6a]N[6])(CC[6])	174.9955	0.797	2	174.9955	0.635	2	174.9955	0.635	2	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[5a]-3:C-2:	C(C[6]C[6]2)(CC[5a])	C[6](C[6]C[6]H)2(CC)	C(C[5a]C[5a]S[5a])(CC[6])	C(C[6]C[6]2)(CC[5a])	C[6](C[6]C[6]H)2(CC){1|N<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(CC[6])	175.4585	2.280	2	175.4585	5.200	2	175.4585	5.200	2	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6]-3:C-2:	C(C[6]C[6]2)(CC[6])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6]C[6]N[6])(CC[6])	C(C[6]C[6]2)(CC[6])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Pd<4>,1|C<3>,1|H<1>}	C(C[6]C[6]N[6])(CC[6])	177.6235	0.394	2	177.6235	0.155	2	178.1544	1.958	5	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6]-3:C-2:	C(C[6]C[6]2)(CC[6])	C[6](C[6]C[6]H)2(CC)	C(C[6]C[6]2)(CC[6])	C(C[6]C[6]2)(CC[6])	C[6](C[6]C[6]H)2(CC){1|N<3>,2|H<1>}	C(C[6]C[6]2)(CC[6])	178.5083	1.835	3	178.5083	3.369	3	178.1544	1.958	5	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6,6a]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6,6a]H)(C[6]N[6]H)(CC){1|C<4>,2|C<3>}	C(C[6a]C[6a]2)(CC[6])	175.8917	1.391	3	177.2431	2.481	7	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6,6a]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6,6a]H)(C[6]N[6]H)(CC){1|Ir<6>,2|C<3>}	C(C[6a]C[6a]2)(CC[6])	178.7090	0.765	2	177.2431	2.481	7	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6,6a]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6,6a]H)(C[6]N[6]H)(CC){1|Ru<6>,2|C<3>}	C(C[6a]C[6a]2)(CC[6])	177.8045	0.158	2	177.2431	2.481	7	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]C)(C[6]C[6]N)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]C)(C[6]C[6]N)(CC){1|C<4>,1|N<2>,1|O<2>}	C(C[6a]C[6a]2)(CC[6])	172.8820	0.000	1	172.8820	0.000	1	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]C[6]I)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]C[6]I)(CC){1|N<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6])	177.1115	1.778	11	177.1115	3.163	11	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[5a,6a]C[6a])(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Pd<4>,1|C<3>,1|C<4>}	C(C[6a]C[5a,6a]C[6a])(CC[6])	169.0990	0.000	1	169.0990	0.000	1	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Ag<4>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6])	175.8653	0.999	4	176.2305	3.383	34	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|C<2>,1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(CC[6])	176.4449	2.678	8	176.2305	3.383	34	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6])	177.7700	0.000	1	176.2305	3.383	34	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Cd<4>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6])	176.8610	0.000	1	176.2305	3.383	34	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Co<6>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6])	176.9810	0.000	1	176.2305	3.383	34	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Co<6>,1|C<3>}	C(C[6a]C[6a]2)(CC[6])	179.0260	0.000	1	176.2305	3.383	34	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Cu<4>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6])	175.4765	0.370	2	176.2305	3.383	34	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Ir<6>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6])	177.8910	0.000	1	176.2305	3.383	34	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Pd<4>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6])	177.3700	0.921	3	176.2305	3.383	34	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Pt<4>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6])	175.1730	1.727	7	176.2305	3.383	34	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Re<6>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6])	174.7305	0.507	2	176.2305	3.383	34	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Ru<6>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6])	176.0350	2.157	2	176.2305	3.383	34	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Ru<8>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6])	177.4840	0.000	1	176.2305	3.383	34	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]N[6a])(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Co<6>,1|C<3>,1|O<2>}	C(C[6a]C[6a]N[6a])(CC[6])	175.1540	0.000	1	176.1793	3.369	18	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]N[6a])(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Pd<4>,1|C<2>,1|C<3>}	C(C[6a]C[6a]N[6a])(CC[6])	177.3057	1.186	4	176.1793	3.369	18	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]N[6a])(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Pd<4>,1|C<3>,1|H<1>}	C(C[6a]C[6a]N[6a])(CC[6])	175.2335	2.166	8	176.1793	3.369	18	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[6a]C[6a]N[6a])(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Pd<4>,1|C<3>,1|O<2>}	C(C[6a]C[6a]N[6a])(CC[6])	176.9964	0.948	5	176.1793	3.369	18	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)2(CC)	C(C[6a]C[5a,6a]C[6a])(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)2(CC){1|H<1>,1|N<3>}	C(C[6a]C[5a,6a]C[6a])(CC[6])	179.2590	0.000	1	179.1600	0.020	2	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)2(CC)	C(C[6a]C[5a,6a]C[6a])(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)2(CC){1|N<3>,2|H<1>}	C(C[6a]C[5a,6a]C[6a])(CC[6])	179.0610	0.000	1	179.1600	0.020	2	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)2(CC)	C(C[6a]C[6a,6a]C[6a])(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)2(CC){1|N<3>,2|H<1>}	C(C[6a]C[6a,6a]C[6a])(CC[6])	174.5670	4.712	2	174.5670	22.204	2	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)2(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)2(CC){1|C<3>,1|H<1>,1|N<3>}	C(C[6a]C[6a]2)(CC[6])	174.2120	0.000	1	173.9749	108.303	33	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)2(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)2(CC){1|N<3>,2|C<3>}	C(C[6a]C[6a]2)(CC[6])	176.3024	3.299	5	173.9749	108.303	33	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)2(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]H)2(CC){1|N<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6])	173.5351	11.418	27	173.9749	108.303	33	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6a]C[6])(C[6]N[6]C)(CC){1|Si<4>,1|O<2>,3|C<3>}	C(C[6a]C[6a]2)(CC[6])	174.9870	0.000	1	174.9870	0.000	1	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]N[6]H)(C[6]N[6]O)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]N[6]H)(C[6]N[6]O)(CC){1|C<3>,1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(CC[6])	177.1627	1.137	3	177.1627	1.292	3	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]O[6]C)(C[6]O[6]O)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]O[6]C)(C[6]O[6]O)(CC){1|C<4>}	C(C[6a]C[6a]2)(CC[6])	177.3520	0.000	1	177.3520	0.000	1	175.6704	34.903	114	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:N[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]N[6])(CC[6a])	C[6](C[6]C[6]H)(N[6]C[6]C)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]N[6])(CC[6a])	C[6](C[6]C[6]H)(N[6]C[6]C)(CC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6])	178.1250	0.000	1	178.1250	0.000	1	176.6454	5.021	7	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:N[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]N[6])(CC[6a])	C[6](C[6]C[6]H)(N[6]C[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]N[6])(CC[6a])	C[6](C[6]C[6]H)(N[6]C[6]H)(CC){1|C<2>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6])	175.9170	2.746	4	176.3988	5.514	6	176.6454	5.021	7	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	C[6]-3:N[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]N[6])(CC[6a])	C[6](C[6]C[6]H)(N[6]C[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]N[6])(CC[6a])	C[6](C[6]C[6]H)(N[6]C[6]H)(CC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6])	177.3625	1.469	2	176.3988	5.514	6	176.6454	5.021	7	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	N[6]-3:C[6]-3:C-2:	C[6]-3:C-2:	C(C[6]C[6]N[6])(CC[6])	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC)	C(C[6]C[6]N[6])(CC[6])	C(C[6]C[6]N[6])(CC[6])	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC){1|H<1>,2|C<3>}	C(C[6]C[6]N[6])(CC[6])	171.4470	2.181	3	171.4470	4.757	3	172.7975	16.771	6	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	N[6]-3:C[6]-3:C-2:	C[6]-3:C-2:	C(C[6]C[6]N[6])(CC[6])	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC)	C(C[6]C[6]2)(CC[6])	C(C[6]C[6]N[6])(CC[6])	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC){1|C<2>,1|C<3>,1|H<1>}	C(C[6]C[6]2)(CC[6])	177.3915	0.525	2	177.3915	0.276	2	172.7975	16.771	6	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	N[6]-3:C[6]-3:C-2:	C[6]-3:C-2:	C(C[6]C[6]N[6])(CC[6])	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC)	C(C[6]C[6]N[6])(CC[6])	C(C[6]C[6]N[6])(CC[6])	C[6](N[6]C[6]Ru)(C[6]C[6]H)(CC){1|H<1>,2|C<3>}	C(C[6]C[6]N[6])(CC[6])	167.6610	0.000	1	167.6610	0.000	1	172.7975	16.771	6	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	N[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]N[6])(CC[6a])	C[6](N[6]C[6]Au)(C[6]C[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]N[6])(CC[6a])	C[6](N[6]C[6]Au)(C[6]C[6]H)(CC){1|C<2>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6])	175.9563	2.946	4	175.9563	8.682	4	175.3187	4.979	25	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	N[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]N[6])(CC[6a])	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]N[6])(CC[6a])	C[6](N[6]C[6]Co)(C[6]C[6]H)(CC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6])	172.9175	1.746	2	172.9175	3.048	2	175.3187	4.979	25	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	N[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]N[6])(CC[6a])	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC)	C(C[6a]C[5a,6a]C[6a])(CC[6])	C(C[6]C[6]N[6])(CC[6a])	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC){1|C<2>,1|C<3>,1|H<1>}	C(C[6a]C[5a,6a]C[6a])(CC[6])	175.9615	2.078	2	175.9615	4.319	2	175.3187	4.979	25	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	N[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]N[6])(CC[6a])	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC)	C(C[6a]C[6a,6a]C[6a])(CC[6])	C(C[6]C[6]N[6])(CC[6a])	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC){1|C<2>,1|C<3>,1|H<1>}	C(C[6a]C[6a,6a]C[6a])(CC[6])	173.2770	1.829	2	173.2770	3.344	2	175.3187	4.979	25	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	N[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]N[6])(CC[6a])	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]N[6])(CC[6a])	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC){1|C<2>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6])	173.8980	2.475	4	175.4293	6.341	9	175.3187	4.979	25	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	N[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]N[6])(CC[6a])	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]N[6])(CC[6a])	C[6](N[6]C[6]Pd)(C[6]C[6]H)(CC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6])	176.6544	1.966	5	175.4293	6.341	9	175.3187	4.979	25	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	3:2:	C[6]-3:C-2:	N[6]-3:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]N[6])(CC[6a])	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]N[6])(CC[6a])	C[6](N[6]C[6]Pt)(C[6]C[6]H)(CC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6])	175.9943	1.170	6	175.9943	1.370	6	175.3187	4.979	25	175.6920	24.500	179	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	4:2:	C[6]-3:C-2:	C[5a,6]-3:C[5a,6]-3:C-2:	C[5]-4:C-2:	C(C[6]C[5a,6]2)(CC[5])	C[6](C[5a,6]N[5a,6]C[5a])2(CC)	C(C[5]C[5]2Fe)(CC[6])	C(C[6]C[5a,6]2)(CC[5])	C[6](C[5a,6]N[5a,6]C[5a])2(CC){1|B<4>,2|H<1>,4|C<3>}	C(C[5]C[5]2Fe)(CC[6])	174.4100	0.000	1	174.4100	0.000	1	174.4100	0.000	1	176.0303	3.491	17	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	4:2:	C[6]-3:C-2:	C[6,6]-3:C[6]-3:C-2:	C[5]-4:C-2:	C(C[6]C[6,6]C[6])(CC[5])	C[6](C[6,6]C[3x6]C[6])(C[6]C[6,6]C)(CC)	C(C[5]C[5]2Fe)(CC[6])	C(C[6]C[6,6]C[6])(CC[5])	C[6](C[6,6]C[3x6]C[6])(C[6]C[6,6]C)(CC){1|H<1>,2|C<4>,3|C<3>}	C(C[5]C[5]2Fe)(CC[6])	175.4635	0.704	2	175.4635	0.495	2	175.4635	0.495	2	176.0303	3.491	17	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	4:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C-4:C-2:	C(C[6]C[6]2)(CC)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(CC[6a]3)(CC[6])	C(C[6]C[6]2)(CC)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Pd<4>,1|C<2>,1|C<3>}	C(CC[6a]3)(CC[6])	174.3037	2.230	4	175.3617	6.125	6	175.3617	6.125	6	176.0303	3.491	17	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	4:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C-4:C-2:	C(C[6]C[6]2)(CC)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(CC[6a]3)(CC[6])	C(C[6]C[6]2)(CC)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Pd<4>,1|C<3>,1|H<1>}	C(CC[6a]3)(CC[6])	177.4775	1.508	2	175.3617	6.125	6	175.3617	6.125	6	176.0303	3.491	17	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	4:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[3x6]-4:C-2:	C(C[6]C[6]2)(CC[3x6])	C[6](C[6]C[6]H)2(CC)	C(C[3x6]C[6,6]3)(CC[6])	C(C[6]C[6]2)(CC[3x6])	C[6](C[6]C[6]H)2(CC){1|N<3>,2|H<1>}	C(C[3x6]C[6,6]3)(CC[6])	176.8740	0.000	1	176.8740	0.000	1	176.8740	0.000	1	176.0303	3.491	17	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	4:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[5]-4:C-2:	C(C[6]C[6]2)(CC[5])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[5]C[5]2Fe)(CC[6])	C(C[6]C[6]2)(CC[5])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2Fe)(CC[6])	178.6570	0.000	1	176.7700	2.517	6	176.8763	2.177	7	176.0303	3.491	17	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	4:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[5]-4:C-2:	C(C[6]C[6]2)(CC[5])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[5]C[5]2Fe)(CC[6])	C(C[6]C[6]2)(CC[5])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Cu<4>,1|C<3>,1|H<1>}	C(C[5]C[5]2Fe)(CC[6])	176.4927	1.884	3	176.7700	2.517	6	176.8763	2.177	7	176.0303	3.491	17	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	4:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[5]-4:C-2:	C(C[6]C[6]2)(CC[5])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[5]C[5]2Fe)(CC[6])	C(C[6]C[6]2)(CC[5])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Pt<4>,1|C<3>,1|H<1>}	C(C[5]C[5]2Fe)(CC[6])	176.9960	0.000	1	176.7700	2.517	6	176.8763	2.177	7	176.0303	3.491	17	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	4:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[5]-4:C-2:	C(C[6]C[6]2)(CC[5])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC)	C(C[5]C[5]2Fe)(CC[6])	C(C[6]C[6]2)(CC[5])	C[6](C[6]C[6]H)(C[6]N[6]H)(CC){1|Ru<6>,1|C<3>,1|H<1>}	C(C[5]C[5]2Fe)(CC[6])	175.4890	0.000	1	176.7700	2.517	6	176.8763	2.177	7	176.0303	3.491	17	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	3:3:2:	4:2:	C[6]-3:C-2:	C[6]-3:C[6]-3:C-2:	C[5]-4:C-2:	C(C[6]C[6]2)(CC[5])	C[6](C[6]C[6]H)2(CC)	C(C[5]C[5]2Fe)(CC[6])	C(C[6]C[6]2)(CC[5])	C[6](C[6]C[6]H)2(CC){1|N<3>,2|H<1>}	C(C[5]C[5]2Fe)(CC[6])	177.5140	0.000	1	177.5140	0.000	1	176.8763	2.177	7	176.0303	3.491	17	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	4:3:2:	2:1:	C[6]-3:C-2:	C[6]-4:C[6]-3:C-2:	C-2:H-1:	C(C[6]C[6]2)(CH)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC)	C(CC[6])(H)	C(C[6]C[6]2)(CH)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC){1|N<3>,4|C<4>}	C(CC[6])(H)	174.0170	0.000	1	174.0170	0.000	1	174.0170	0.000	1	174.0170	0.000	1	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	4:3:2:	2:3:	C[6]-3:C-2:	C[6]-4:C[6]-3:C-2:	C-2:C-3:	C(C[6]C[6]2)(CC)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC)	C(CC[6])(CCC)	C(C[6]C[6]2)(CC)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC){1|C<4>,1|O<1>,2|H<1>}	C(CC[6])(CCC)	175.8750	1.633	2	175.8750	2.668	2	175.6870	1.440	3	175.6870	1.440	3	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	4:3:2:	2:3:	C[6]-3:C-2:	C[6]-4:C[6]-3:C-2:	C-2:C-3:	C(C[6]C[6]2)(CC)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CC)	C(CC[6])(CCC)	C(C[6]C[6]2)(CC)	C[6](C[6]C[6]HO)(C[6]C[6]H)(CC){1|C<4>,2|H<1>,2|O<2>}	C(CC[6])(CCC)	175.3110	0.000	1	175.3110	0.000	1	175.6870	1.440	3	175.6870	1.440	3	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	4:3:2:	3:2:	C[6]-3:C-2:	C[6]-4:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]HH)(C[6]O[6]F)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]HH)(C[6]O[6]F)(CC){2|C<3>}	C(C[6a]C[6a]2)(CC[6])	176.3500	0.000	1	176.3500	0.000	1	177.0874	2.318	9	177.0874	2.318	9	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	4:3:2:	3:2:	C[6]-3:C-2:	C[6]-4:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]HO)(C[6]C[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]HO)(C[6]C[6]H)(CC){1|C<4>,2|H<1>,2|O<2>}	C(C[6a]C[6a]2)(CC[6])	178.5390	0.000	1	178.5390	0.000	1	177.0874	2.318	9	177.0874	2.318	9	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	4:3:2:	3:2:	C[6]-3:C-2:	C[6]-4:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]OO)(C[6]C[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6]OO)(C[6]C[6]H)(CC){1|C<3>,1|H<1>,2|O<2>}	C(C[6a]C[6a]2)(CC[6])	177.6925	1.501	4	177.6925	2.252	4	177.0874	2.318	9	177.0874	2.318	9	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	4:3:2:	3:2:	C[6]-3:C-2:	C[6]-4:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])(CC){6|C<3>}	C(C[6a]C[6a]2)(CC[6])	175.1985	0.353	2	175.1985	0.125	2	177.0874	2.318	9	177.0874	2.318	9	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	4:3:2:	3:2:	C[6]-3:C-2:	C[6]-4:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6a]C[6]H)(C[6]O[6]H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2)(CC[6a])	C[6](C[6]C[6a]C[6]H)(C[6]O[6]H)(CC){2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[6])	177.7310	0.000	1	177.7310	0.000	1	177.0874	2.318	9	177.0874	2.318	9	175.3097	49.521	301	175.3204	49.211	303
983	762	983	0:SP1_SP1_SP2	C	C[6]	C	3:2:	4:3:2:	4:2:	C[6]-3:C-2:	C[6]-4:C[6]-3:C-2:	P[5]-4:C-2:	C(C[6]C[6]2)(CP[5])	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC)	C(P[5]C[5,6]C[6a]C[5])(CC[6])	C(C[6]C[6]2)(CP[5])	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC){1|C<4>,4|H<1>}	C(P[5]C[5,6]C[6a]C[5])(CC[6])	176.8110	0.000	1	176.8110	0.000	1	176.8110	0.000	1	176.8110	0.000	1	175.3097	49.521	301	175.3204	49.211	303
983	769	930	0:SP1_SP2_SP2	C	C[4a]	C	3:3:	3:3:2:	3:3:2:	C[4a]-3:C-3:	C[4a,6a]-3:C[4a]-3:C-2:	C[6a]-3:C[6a]-3:C-2:	C(C[4a]C[4a,6a]C[4a])(CC[6a]2)	C[4a](C[4a,6a]C[4a,6a]C[6a])(C[4a]C[4a,6a]C)(CC)	C(C[6a]C[6a]2)2(CC[4a])	C(C[4a]C[4a,6a]C[4a])(CC[6a]2)	C[4a](C[4a,6a]C[4a,6a]C[6a])(C[4a]C[4a,6a]C)(CC){3|C<3>}	C(C[6a]C[6a]2)2(CC[4a])	163.7715	0.142	2	163.7715	0.020	2	163.7715	0.020	2	163.7715	0.020	2	163.7715	0.020	2	163.7715	0.020	2
983	769	956	0:SP1_SP2_SP2	C	C[4a]	N	3:3:	4:4:2:	2:4:4:	C[4a]-3:N-3:	B[4a,6,6]-4:B[4a,6,6]-4:C-2:	C-2:C-4:C-4:	C(C[4a]B[4a,6,6]2)(NCC)	C[4a](B[4a,6,6]C[6,6]2C[4a])2(CN)	N(CC[4a])(CCHH)2	C(C[4a]B[4a,6,6]2)(NCC)	C[4a](B[4a,6,6]C[6,6]2C[4a])2(CN){1|C<2>,4|H<1>,8|C<4>}	N(CC[4a])(CCHH)2	176.2350	0.000	1	176.2350	0.000	1	176.2350	0.000	1	176.2350	0.000	1	176.2350	0.000	1	176.2350	0.000	1
983	769	956	0:SP1_SP2_SP3	C	C[4a]	N	3:3:	4:4:2:	2:4:4:	C[4a]-3:N-3:	B[4a,6,6]-4:B[4a,6,6]-4:C-2:	C-2:C-4:C-4:	C(C[4a]B[4a,6,6]2)(NCC)	C[4a](B[4a,6,6]C[6,6]2C[4a])2(CN)	N(CC[4a])(CCHH)2	C(C[4a]B[4a,6,6]2)(NCC)	C[4a](B[4a,6,6]C[6,6]2C[4a])2(CN){1|C<2>,4|H<1>,8|C<4>}	N(CC[4a])(CCHH)2	178.5140	0.000	1	178.5140	0.000	1	178.5140	0.000	1	178.9120	0.317	2	178.9120	0.317	2	178.9120	0.317	2
983	769	956	0:SP1_SP2_SP3	C	C[4a]	N	3:3:	4:4:2:	2:4:4:	C[4a]-3:N-3:	B[4a]-4:B[4a]-4:C-2:	C-2:C-4:C-4:	C(C[4a]B[4a]2)(NCC)	C[4a](B[4a]C[4a]C[6a]2)2(CN)	N(CC[4a])(CCHH)2	C(C[4a]B[4a]2)(NCC)	C[4a](B[4a]C[4a]C[6a]2)2(CN){1|C<2>,8|C<3>}	N(CC[4a])(CCHH)2	179.3100	0.000	1	179.3100	0.000	1	179.3100	0.000	1	178.9120	0.317	2	178.9120	0.317	2	178.9120	0.317	2
983	769	983	0:SP1_SP1_SP2	C	C[4a]	C	3:2:	3:3:2:	3:2:	C[4a]-3:C-2:	C[4a]-3:C[4a]-3:C-2:	C[6a]-3:C-2:	C(C[4a]C[4a]2)(CC[6a])	C[4a](C[4a]C[4a]C[6a])(C[4a]C[4a]O)(CC)	C(C[6a]C[6a]2)(CC[4a])	C(C[4a]C[4a]2)(CC[6a])	C[4a](C[4a]C[4a]C[6a])(C[4a]C[4a]O)(CC){1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[4a])	176.3480	0.000	1	176.3480	0.000	1	176.3480	0.000	1	176.3480	0.000	1	176.3480	0.000	1	176.3480	0.000	1
983	770	863	0:SP1_SP2_SP2	C	B	O	3:1:	3:3:2:	2:	B-3:O-1:	C[5]-3:B-3:C-2:	C-2:	C(BC[5]B)(O)	B(C[5]C[5]N[5])(BC[5]2)(CO)	O(CB)	C(BC[5]B)(O)	B(C[5]C[5]N[5])(BC[5]2)(CO)	O(CB)	170.5110	0.000	1	170.5110	0.000	1	170.5110	0.000	1	170.8990	0.301	2	170.8990	0.301	2	170.8990	0.301	2
983	770	863	0:SP1_SP2_SP2	C	B	O	3:1:	3:3:2:	2:	B-3:O-1:	C[5]-3:C[6a]-3:C-2:	C-2:	C(BC[6a]C[5])(O)	B(C[5]C[5]N[5])(C[6a]C[6a]2)(CO)	O(CB)	C(BC[6a]C[5])(O)	B(C[5]C[5]N[5])(C[6a]C[6a]2)(CO)	O(CB)	171.2870	0.000	1	171.2870	0.000	1	171.2870	0.000	1	170.8990	0.301	2	170.8990	0.301	2	170.8990	0.301	2
983	770	901	0:SP1_SP1_SP2	C	B	N	3:1:	3:3:2:	2:	B-3:N-1:	C[5]-3:C[6a]-3:C-2:	C-2:	C(BC[6a]C[5])(N)	B(C[5]C[5]N[5])(C[6a]C[6a]2)(CN)	N(CB)	C(BC[6a]C[5])(N)	B(C[5]C[5]N[5])(C[6a]C[6a]2)(CN)	N(CB)	171.8540	0.000	1	171.8540	0.000	1	171.8540	0.000	1	171.8540	0.000	1	171.8540	0.000	1	171.8540	0.000	1
983	770	941	0:SP1_SP2_SP2	C	B	N	3:2:	3:3:2:	3:2:	B-3:N-2:	C[6a]-3:C-3:C-2:	C[6a]-3:C-2:	C(BC[6a]C)(NC[6a])	B(C[6a]C[6a]2)(CC[6a]N)(CN)	N(C[6a]C[6a]2)(CB)	C(BC[6a]C)(NC[6a])	B(C[6a]C[6a]2)(CC[6a]N)(CN)	N(C[6a]C[6a]2)(CB)	167.9930	0.000	1	167.9930	0.000	1	167.9930	0.000	1	167.9930	0.000	1	169.7195	5.962	2	169.7195	5.962	2
983	770	941	0:SP1_SP2_SP2	C	B	N	3:2:	3:3:2:	4:2:	B-3:N-2:	C[5]-3:C[5]-3:C-2:	C-4:C-2:	C(BC[5]2)(NC)	B(C[5]N[5]2)2(CN)	N(CC3)(CB)	C(BC[5]2)(NC)	B(C[5]N[5]2)2(CN)	N(CC3)(CB)	171.4460	0.000	1	171.4460	0.000	1	171.4460	0.000	1	171.4460	0.000	1	169.7195	5.962	2	169.7195	5.962	2
983	770	983	0:SP1_SP1_SP2	C	B	C	3:2:	3:2:2:	2:1:	B-3:C-2:	N-3:C-2:C-2:	C-2:H-1:	C(BCN)(CH)	B(NCC)(CC)2	C(CB)(H)	C(BCN)(CH)	B(NCC)(CC)2	C(CB)(H)	175.4952	0.864	4	175.4952	0.746	4	175.4952	0.746	4	175.4952	0.746	4	176.3031	2.365	16	176.3031	2.365	16
983	770	983	0:SP1_SP1_SP2	C	B	C	3:2:	3:2:2:	4:2:	B-3:C-2:	N-3:C-2:O-2:	C-4:C-2:	C(BNO)(CC)	B(NCC)(CC)(OB)	C(CH3)(CB)	C(BNO)(CC)	B(NCC)(CC)(OB)	C(CH3)(CB)	175.5980	0.000	1	175.5980	0.000	1	175.5980	0.000	1	176.5543	1.989	3	176.3031	2.365	16	176.3031	2.365	16
983	770	983	0:SP1_SP1_SP2	C	B	C	3:2:	3:2:2:	4:2:	B-3:C-2:	N-3:C-2:O-2:	Si-4:C-2:	C(BNO)(CSi)	B(NCC)(CC)(OB)	C(SiC3)(CB)	C(BNO)(CSi)	B(NCC)(CC)(OB)	C(SiC3)(CB)	177.0325	1.614	2	177.0325	2.606	2	177.0325	2.606	2	176.5543	1.989	3	176.3031	2.365	16	176.3031	2.365	16
983	770	983	0:SP1_SP1_SP2	C	B	C	3:2:	3:3:2:	2:1:	B-3:C-2:	B-3:N-3:C-2:	C-2:H-1:	C(BBN)(CH)	B(BCN)(NCC)(CC)	C(CB)(H)	C(BBN)(CH)	B(BCN)(NCC)(CC)	C(CB)(H)	175.3940	0.000	1	175.3940	0.000	1	175.3940	0.000	1	176.2523	1.426	3	176.3031	2.365	16	176.3031	2.365	16
983	770	983	0:SP1_SP1_SP2	C	B	C	3:2:	3:3:2:	2:1:	B-3:C-2:	C[6a]-3:C[6a]-3:C-2:	C-2:H-1:	C(BC[6a]2)(CH)	B(C[6a]C[6a]2)2(CC)	C(CB)(H)	C(BC[6a]2)(CH)	B(C[6a]C[6a]2)2(CC)	C(CB)(H)	176.6815	1.322	2	176.6815	1.747	2	176.6815	1.747	2	176.2523	1.426	3	176.3031	2.365	16	176.3031	2.365	16
983	770	983	0:SP1_SP1_SP2	C	B	C	3:2:	3:3:2:	3:2:	B-3:C-2:	N-3:N-3:C-2:	B-3:C-2:	C(BNN)(CB)	B(NCC)2(CC)	C(BNN)(CB)	C(BNN)(CB)	B(NCC)2(CC)	C(BNN)(CB)	177.9905	0.983	4	177.9905	0.966	4	177.9905	0.966	4	177.9905	0.966	4	176.3031	2.365	16	176.3031	2.365	16
983	770	983	0:SP1_SP1_SP2	C	B	C	3:2:	3:3:2:	4:2:	B-3:C-2:	B-3:N-3:C-2:	C-4:C-2:	C(BBN)(CC)	B(BCN)(NCC)(CC)	C(CH3)(CB)	C(BBN)(CC)	B(BCN)(NCC)(CC)	C(CH3)(CB)	174.8870	0.000	1	174.8870	0.000	1	174.8870	0.000	1	174.2435	0.828	2	176.3031	2.365	16	176.3031	2.365	16
983	770	983	0:SP1_SP1_SP2	C	B	C	3:2:	3:3:2:	4:2:	B-3:C-2:	B-3:N-3:C-2:	Si-4:C-2:	C(BBN)(CSi)	B(BCN)(NCC)(CC)	C(SiC3)(CB)	C(BBN)(CSi)	B(BCN)(NCC)(CC)	C(SiC3)(CB)	173.6000	0.000	1	173.6000	0.000	1	173.6000	0.000	1	174.2435	0.828	2	176.3031	2.365	16	176.3031	2.365	16
983	778	901	0:SP1_SP1_SPD5	C	C[4x3,4x5,4x6]	N	5:1:	6:6:6:6:2:	2:	C[4x3,4x5,4x6]-5:N-1:	B[5x3,4,9x5,6,6]-6:B[5x3,4,9x5,6,6]-6:B[5x3,4,9x5,6,6]-6:B[5x3,4,9x5,6,6]-6:C-2:	C-2:	C(C[4x3,4x5,4x6]B[5x3,4,9x5,6,6]4)(N)	C[4x3,4x5,4x6](B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4H)4(CN)	N(CC[4x3,4x5,4x6])	C(C[4x3,4x5,4x6]B[5x3,4,9x5,6,6]4)(N)	C[4x3,4x5,4x6](B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4H)4(CN){1|C<5>,4|H<1>}	N(CC[4x3,4x5,4x6])	177.7200	0.000	1	177.7200	0.000	1	177.7200	0.000	1	177.7200	0.000	1	177.7200	0.000	1	177.7200	0.000	1
983	778	983	0:SP1_SP1_SPD5	C	C[3x3,4,3x5,14x6]	C	5:2:	6:6:6:6:2:	2:3:	C[3x3,4,3x5,14x6]-5:C-2:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-2:	C-2:C[6a]-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a])	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC)	C(CC[3x3,4,3x5,14x6])(C[6a]C[6a]2)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a])	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC){1|B<6>,1|C<3>,5|H<1>}	C(CC[3x3,4,3x5,14x6])(C[6a]C[6a]2)	175.0445	0.255	2	175.0445	0.065	2	175.0445	0.065	2	175.0445	0.065	2	175.2560	0.167	3	176.2026	1.880	5
983	778	983	0:SP1_SP1_SPD5	C	C[3x3,4,3x5,14x6]	C	5:2:	6:6:6:6:2:	5:2:	C[3x3,4,3x5,14x6]-5:C-2:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-2:	C[3x3,4,3x5,14x6]-5:C-2:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[3x3,4,3x5,14x6])	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[3x3,4,3x5,14x6])	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[3x3,4,3x5,14x6])	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC){1|B<6>,1|C<3>,5|H<1>}	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[3x3,4,3x5,14x6])	175.6790	0.000	1	175.6790	0.000	1	175.6790	0.000	1	175.6790	0.000	1	175.2560	0.167	3	176.2026	1.880	5
983	778	983	0:SP1_SP1_SPD5	C	C[4x3,4x5,4x6]	C	5:2:	6:6:6:5:2:	2:4:	C[4x3,4x5,4x6]-5:C-2:	B[5x3,4,9x5,6,6]-6:B[5x3,4,9x5,6,6]-6:B[5x3,4,9x5,6,6]-6:B[5x3,4,9x5,6,6]-5:C-2:	C-2:Si-4:	C(C[4x3,4x5,4x6]B[5x3,4,9x5,6,6]4)(CSi)	C[4x3,4x5,4x6](B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4H)3(B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4)(CC)	C(CC[4x3,4x5,4x6])(SiC3)	C(C[4x3,4x5,4x6]B[5x3,4,9x5,6,6]4)(CSi)	C[4x3,4x5,4x6](B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4H)3(B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4)(CC){1|C<5>,4|H<1>}	C(CC[4x3,4x5,4x6])(SiC3)	177.1400	0.000	1	177.1400	0.000	1	177.1400	0.000	1	177.1400	0.000	1	177.6225	0.466	2	176.2026	1.880	5
983	778	983	0:SP1_SP1_SPD5	C	C[4x3,4x5,4x6]	C	5:2:	6:6:6:6:2:	2:4:	C[4x3,4x5,4x6]-5:C-2:	B[5x3,4,9x5,6,6]-6:B[5x3,4,9x5,6,6]-6:B[5x3,4,9x5,6,6]-6:B[5x3,4,9x5,6,6]-6:C-2:	C-2:Si-4:	C(C[4x3,4x5,4x6]B[5x3,4,9x5,6,6]4)(CSi)	C[4x3,4x5,4x6](B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4H)4(CC)	C(CC[4x3,4x5,4x6])(SiC3)	C(C[4x3,4x5,4x6]B[5x3,4,9x5,6,6]4)(CSi)	C[4x3,4x5,4x6](B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4H)4(CC){1|C<5>,3|H<1>}	C(CC[4x3,4x5,4x6])(SiC3)	178.1050	0.000	1	178.1050	0.000	1	178.1050	0.000	1	178.1050	0.000	1	177.6225	0.466	2	176.2026	1.880	5
983	786	863	0:SP1_SP2_SP3	C	B[5]	O	4:1:	3:3:3:2:	2:	B[5]-4:O-1:	C[5]-3:C[5]-3:C[6a]-3:C-2:	C-2:	C(B[5]C[6a]C[5]2)(O)	B[5](C[5]C[6a]C[5])2(C[6a]C[6a]2)(CO)	O(CB[5])	C(B[5]C[6a]C[5]2)(O)	B[5](C[5]C[6a]C[5])2(C[6a]C[6a]2)(CO){2|F<1>,8|C<3>}	O(CB[5])	171.5950	0.000	1	171.5950	0.000	1	171.5950	0.000	1	171.5950	0.000	1	171.5950	0.000	1	171.5950	0.000	1
983	786	901	0:SP1_SP1_SP3	C	B[5]	N	4:1:	3:2:2:2:	2:	B[5]-4:N-1:	C[5]-3:Se[5]-2:Se[5]-2:C-2:	C-2:	C(B[5]Se[5]2C[5])(N)	B[5](C[5]C[5]N[5])(Se[5]Se[5])(Se[5]B[5])(CN)	N(CB[5])	C(B[5]Se[5]2C[5])(N)	B[5](C[5]C[5]N[5])(Se[5]Se[5])(Se[5]B[5])(CN){1|C<2>,2|C<3>,4|C<4>}	N(CB[5])	174.8180	0.000	1	174.8180	0.000	1	174.8180	0.000	1	174.8180	0.000	1	177.5853	6.536	3	177.5853	6.536	3
983	786	901	0:SP1_SP1_SP3	C	B[5]	N	4:1:	4:2:2:2:	2:	B[5]-4:N-1:	N[3,5]-4:O[5]-2:C-2:C-2:	C-2:	C(B[5]N[3,5]O[5]C)(N)	B[5](N[3,5]C[3,5]C[3]C)(O[5]C[5])(CN)2	N(CB[5])	C(B[5]N[3,5]O[5]C)(N)	B[5](N[3,5]C[3,5]C[3]C)(O[5]C[5])(CN)2{5|H<1>}	N(CB[5])	178.9690	1.259	2	178.9690	1.584	2	178.9690	1.584	2	178.9690	1.584	2	177.5853	6.536	3	177.5853	6.536	3
983	786	941	0:SP1_SP2_SP3	C	B[5]	N	4:2:	4:3:3:2:	2:4:	B[5]-4:N-2:	C[5]-4:C[5]-3:C[6a]-3:C-2:	C-2:C-4:	C(B[5]C[6a]C[5]2)(NC)	B[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(C[6a]C[6a]2)(CN)	N(CB[5])(CC3)	C(B[5]C[6a]C[5]2)(NC)	B[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(C[6a]C[6a]2)(CN){1|H<1>,2|C<4>,2|F<1>,6|C<3>}	N(CB[5])(CC3)	177.2550	0.000	1	177.2550	0.000	1	177.2550	0.000	1	177.2550	0.000	1	177.2550	0.000	1	177.2550	0.000	1
983	786	983	0:SP1_SP1_SP3	C	B[5,5]	C	4:2:	3:3:4:2:	3:2:	B[5,5]-4:C-2:	N[5,6]-3:N[5,6]-3:B[5,5]-4:C-2:	C[6a]-3:C-2:	C(B[5,5]B[5,5]N[5,6]2)(CC[6a])	B[5,5](N[5,6]C[5,6,6]C[6])2(B[5,5]N[5,6]2C)(CC)	C(C[6a]C[6a]2)(CB[5,5])	C(B[5,5]B[5,5]N[5,6]2)(CC[6a])	B[5,5](N[5,6]C[5,6,6]C[6])2(B[5,5]N[5,6]2C)(CC){2|N<3>,4|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CB[5,5])	174.4985	3.542	2	174.4985	12.545	2	174.4985	12.545	2	174.4985	12.545	2	174.9387	6.854	3	174.9387	6.854	3
983	786	983	0:SP1_SP1_SP3	C	B[5,5]	C	4:2:	4:2:2:2:	2:1:	B[5,5]-4:C-2:	N[5,5]-4:O[5]-2:O[5]-2:C-2:	C-2:H-1:	C(B[5,5]N[5,5]O[5]2)(CH)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CC)	C(CB[5,5])(H)	C(B[5,5]N[5,5]O[5]2)(CH)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CC){2|O<1>,4|H<1>}	C(CB[5,5])(H)	175.8190	0.000	1	175.8190	0.000	1	175.8190	0.000	1	175.8190	0.000	1	174.9387	6.854	3	174.9387	6.854	3
983	790	790	0:SP1_SP-NON_SP-NON	C	Cl	Cl	1:1:	2:	2:	Cl-1:Cl-1:	C-2:	C-2:	C(Cl)2	Cl(CCl)	Cl(CCl)	C(Cl)2	Cl(CCl)	Cl(CCl)	112.2058	6.798	97	112.2058	46.209	97	112.2058	46.209	97	112.2058	46.209	97	112.2058	46.209	97	112.2058	46.209	97
983	790	899	0:SP1_SP-NON_SP-NON	C	Cl	C	1:1:	2:	2:	Cl-1:C-1:	C-2:	C-2:	C(Cl)(C)	Cl(CC)	C(CCl)	C(Cl)(C)	Cl(CC)	C(CCl)	115.2830	0.000	1	115.2830	0.000	1	115.2830	0.000	1	115.2830	0.000	1	115.2830	0.000	1	115.2830	0.000	1
983	790	900	0:SP1_SP-NON_SP-NON	C	Cl	Cl	2:1:	2:	2:2:	Cl-2:Cl-1:	C-2:	C-2:Cl-2:	C(ClCl)(Cl)	Cl(CCl)	Cl(CCl)(ClC)	C(ClCl)(Cl)	Cl(CCl)	Cl(CCl)(ClC)	109.6905	0.080	2	109.6905	0.006	2	109.6905	0.006	2	109.6905	0.006	2	109.6905	0.006	2	109.6905	0.006	2
983	790	951	0:SP1_SP-NON_SP-NON	C	Cl	H	1:1:	2:	2:	Cl-1:H-1:	C-2:	C-2:	C(Cl)(H)	Cl(CH)	H(CCl)	C(Cl)(H)	Cl(CH)	H(CCl)	104.5299	32.292	2	104.5299	1042.788	2	104.5299	1042.788	2	104.5299	1042.788	2	104.5299	1042.788	2	104.5299	1042.788	2
983	790	983	0:SP1_SP-NON_SP1	C	Cl	C	2:1:	2:	2:1:	C-2:Cl-1:	C-2:	C-2:Cl-1:	C(CCl)(Cl)	Cl(CC)	C(CCl)(Cl)	C(CCl)(Cl)	Cl(CC)	C(CCl)(Cl)	116.9070	10.213	27	116.9070	104.314	27	116.9070	104.314	27	116.3004	97.000	30	118.3206	220.289	31	118.3206	220.289	31
983	790	983	0:SP1_SP-NON_SP1	C	Cl	C	2:1:	2:	2:1:	C-2:Cl-1:	C-2:	C-2:N-1:	C(CN)(Cl)	Cl(CC)	C(CCl)(N)	C(CN)(Cl)	Cl(CC)	C(CCl)(N)	110.8407	0.854	3	110.8407	0.730	3	110.8407	0.730	3	116.3004	97.000	30	118.3206	220.289	31	118.3206	220.289	31
983	790	983	0:SP1_SP-NON_SP1	C	Cl	C	2:1:	2:	2:2:	C-2:Cl-1:	C-2:	C-2:C-2:	C(CC)(Cl)	Cl(CC)	C(CCl)(CC)	C(CC)(Cl)	Cl(CC)	C(CCl)(CC)	178.9280	0.000	1	178.9280	0.000	1	178.9280	0.000	1	178.9280	0.000	1	118.3206	220.289	31	118.3206	220.289	31
983	813	813	0:SP1_SP2_SP2	C	N[5a]	N[5a]	3:3:	3:3:2:	3:3:2:	N[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:C-2:	C[5a,5a]-3:C[5a]-3:C-2:	C(N[5a]C[5a,5a]C[5a])2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	C(N[5a]C[5a,5a]C[5a])2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	112.9293	1.070	20	112.9293	1.144	20	112.9293	1.144	20	112.9293	1.144	20	112.9293	1.144	20	112.9293	1.144	20
983	813	813	0:SP1_SP2_SP3	C	N[5a]	N[5a]	3:3:	3:3:2:	3:3:2:	N[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:C-2:	C[5a,5a]-3:C[5a]-3:C-2:	C(N[5a]C[5a,5a]C[5a])2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	C(N[5a]C[5a,5a]C[5a])2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	113.0740	0.766	3	113.0740	0.587	3	113.0740	0.587	3	113.0740	0.587	3	113.0740	0.587	3	113.0740	0.587	3
983	813	901	0:SP1_SP1_SP2	C	N[5a]	N	3:1:	3:3:2:	2:	N[5a]-3:N-1:	C[5a,6]-3:C[5a]-3:C-2:	C-2:	C(N[5a]C[5a,6]C[5a])(N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CN)	N(CN[5a])	C(N[5a]C[5a,6]C[5a])(N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CN){2|H<1>,4|C<3>}	N(CN[5a])	179.2500	0.000	1	179.2500	0.000	1	179.2500	0.000	1	178.4507	1.052	3	178.4507	1.052	3	178.4507	1.052	3
983	813	901	0:SP1_SP1_SP2	C	N[5a]	N	3:1:	3:3:2:	2:	N[5a]-3:N-1:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:	C(N[5a]C[5a,6a]C[5a])(N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN)	N(CN[5a])	C(N[5a]C[5a,6a]C[5a])(N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN){2|H<1>,4|C<3>}	N(CN[5a])	178.0510	1.071	2	178.0510	1.146	2	178.0510	1.146	2	178.4507	1.052	3	178.4507	1.052	3	178.4507	1.052	3
983	813	983	0:SP1_SP1_SP2	C	N[5a]	C	3:2:	3:3:2:	2:1:	N[5a]-3:C-2:	C[5a,6a]-3:C[5a,6a]-3:C-2:	C-2:H-1:	C(N[5a]C[5a,6a]2)(CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC)	C(CN[5a])(H)	C(N[5a]C[5a,6a]2)(CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC){2|H<1>,4|C<3>}	C(CN[5a])(H)	179.3540	0.342	2	179.3540	0.117	2	179.3540	0.117	2	178.8150	0.490	4	177.3819	2.358	9	177.3819	2.358	9
983	813	983	0:SP1_SP1_SP2	C	N[5a]	C	3:2:	3:3:2:	2:1:	N[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-2:	C-2:H-1:	C(N[5a]C[5a,6a]C[5a])(CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC)	C(CN[5a])(H)	C(N[5a]C[5a,6a]C[5a])(CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|H<1>,2|C<3>}	C(CN[5a])(H)	177.9670	0.000	1	177.9670	0.000	1	177.9670	0.000	1	178.8150	0.490	4	177.3819	2.358	9	177.3819	2.358	9
983	813	983	0:SP1_SP1_SP2	C	N[5a]	C	3:2:	3:3:2:	2:1:	N[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-2:	C-2:H-1:	C(N[5a]C[5a]2)(CH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC)	C(CN[5a])(H)	C(N[5a]C[5a]2)(CH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC){1|H<1>}	C(CN[5a])(H)	178.5850	0.000	1	178.5850	0.000	1	178.5850	0.000	1	178.8150	0.490	4	177.3819	2.358	9	177.3819	2.358	9
983	813	983	0:SP1_SP1_SP2	C	N[5a]	C	3:2:	3:3:2:	3:2:	N[5a]-3:C-2:	C[5a,6]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(N[5a]C[5a,6]C[5a])(CC[6a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CC)	C(C[6a]C[6a]2)(CN[5a])	C(N[5a]C[5a,6]C[5a])(CC[6a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CC){1|C<3>,1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CN[5a])	175.9140	0.000	1	175.9140	0.000	1	175.9140	0.000	1	176.2080	0.878	3	177.3819	2.358	9	177.3819	2.358	9
983	813	983	0:SP1_SP1_SP2	C	N[5a]	C	3:2:	3:3:2:	3:2:	N[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(N[5a]C[5a,6a]C[5a])(CC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CC)	C(C[6a]C[6a]2)(CN[5a])	C(N[5a]C[5a,6a]C[5a])(CC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CC){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CN[5a])	176.3550	1.276	2	176.3550	1.627	2	176.3550	1.627	2	176.2080	0.878	3	177.3819	2.358	9	177.3819	2.358	9
983	813	983	0:SP1_SP1_SP2	C	N[5a]	C	3:2:	3:3:2:	4:2:	N[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-2:	C-4:C-2:	C(N[5a]C[5a,6a]C[5a])(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC)	C(CC[6a]HO)(CN[5a])	C(N[5a]C[5a,6a]C[5a])(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC){1|H<1>,3|C<3>}	C(CC[6a]HO)(CN[5a])	176.2765	0.920	2	176.2765	0.846	2	176.2765	0.846	2	176.2765	0.846	2	177.3819	2.358	9	177.3819	2.358	9
983	818	846	0:SP1_SP2_SP2	C	C[5]	C[4]	3:3:	3:3:2:	4:3:2:	C[4]-3:C[5]-3:	C[5,6a]-3:C[5,6a]-3:C-2:	C[4,5]-4:C[4]-3:C-2:	C(C[4]C[4,5]C[4])(C[5]C[5,6a]2)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[4])	C[4](C[4,5]C[5,6a]2C[4])(C[4]C[4]Cl)(CC[5])	C(C[4]C[4,5]C[4])(C[5]C[5,6a]2)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[4]){2|H<1>,4|C<3>}	C[4](C[4,5]C[5,6a]2C[4])(C[4]C[4]Cl)(CC[5]){1|P<4>,4|C<3>}	177.2430	0.000	1	177.2430	0.000	1	177.2430	0.000	1	177.2430	0.000	1	177.2430	0.000	1	177.2430	0.000	1
983	818	863	0:SP1_SP2_SP2	C	C[5]	O	3:1:	2:2:2:	2:	C[5]-3:O-1:	O[5]-2:S[5]-2:C-2:	C-2:	C(C[5]O[5]S[5])(O)	C[5](O[5]C[5])(S[5]C[5])(CO)	O(CC[5])	C(C[5]O[5]S[5])(O)	C[5](O[5]C[5])(S[5]C[5])(CO){1|N<3>}	O(CC[5])	114.3600	0.000	1	114.3600	0.000	1	114.3600	0.000	1	114.3600	0.000	1	144.9450	1870.884	2	144.9450	1870.884	2
983	818	863	0:SP1_SP2_SP2	C	C[5]	O	3:1:	3:3:2:	2:	C[5]-3:O-1:	B[5]-3:C[5]-3:C-2:	C-2:	C(C[5]B[5]C[5])(O)	C[5](B[5]C[6a]C[5])(C[5]C[5]B)(CO)	O(CC[5])	C(C[5]B[5]C[5])(O)	C[5](B[5]C[6a]C[5])(C[5]C[5]B)(CO){2|Si<4>,3|C<3>}	O(CC[5])	175.5300	0.000	1	175.5300	0.000	1	175.5300	0.000	1	175.5300	0.000	1	144.9450	1870.884	2	144.9450	1870.884	2
983	818	893	0:SP1_SP2_SP3	C	C[5]	O	3:2:	3:3:2:	4:2:	C[5]-3:O-2:	C[5,6]-3:N[5]-3:C-2:	S-4:C-2:	C(C[5]C[5,6]N[5])(OS)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(CO)	O(SC[6]OO)(CC[5])	C(C[5]C[5,6]N[5])(OS)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(CO){1|O<1>,2|C<2>}	O(SC[6]OO)(CC[5])	117.6640	0.909	2	117.6640	0.827	2	117.6640	0.827	2	117.6640	0.827	2	117.6640	0.827	2	117.6640	0.827	2
983	818	901	0:SP1_SP1_SP2	C	C[5,6]	N	3:1:	4:3:2:	2:	C[5,6]-3:N-1:	C[5,5,6,6]-4:C[5,6]-3:C-2:	C-2:	C(C[5,6]C[5,5,6,6]C[5,6])(N)	C[5,6](C[5,5,6,6]C[5,6,6]C[6,6a]C[5,5])(C[5,6]C[5,5,6]N)(CN)	N(CC[5,6])	C(C[5,6]C[5,5,6,6]C[5,6])(N)	C[5,6](C[5,5,6,6]C[5,6,6]C[6,6a]C[5,5])(C[5,6]C[5,5,6]N)(CN){2|C<4>,3|C<3>,3|H<1>}	N(CC[5,6])	179.0440	0.000	1	179.0440	0.000	1	179.0440	0.000	1	179.0440	0.000	1	179.0440	0.000	1	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	2:3:2:	2:	C[5]-3:N-1:	S[5]-2:C[5]-3:C-2:	C-2:	C(C[5]C[5]S[5])(N)	C[5](S[5]P[5,5])(C[5]S[5]C)(CN)	N(CC[5])	C(C[5]C[5]S[5])(N)	C[5](S[5]P[5,5])(C[5]S[5]C)(CN){2|S<2>}	N(CC[5])	178.2933	0.590	8	178.2933	0.348	8	178.2933	0.348	8	178.2933	0.348	8	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:2:2:	2:	C[5]-3:N-1:	C[5]-3:N[5]-2:C-2:	C-2:	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]C)(N[5]C[5])(CN)	N(CC[5])	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]C)(N[5]C[5])(CN){1|C<4>}	N(CC[5])	178.7847	1.145	3	178.3883	0.692	13	177.6399	1.638	31	177.9233	1.488	45	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:2:2:	2:	C[5]-3:N-1:	C[5]-3:N[5]-2:C-2:	C-2:	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]C)(N[5]C[5])(CN)	N(CC[5])	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]C)(N[5]C[5])(CN){1|H<1>}	N(CC[5])	178.2082	0.824	8	178.3883	0.692	13	177.6399	1.638	31	177.9233	1.488	45	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:2:2:	2:	C[5]-3:N-1:	C[5]-3:N[5]-2:C-2:	C-2:	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]C)(N[5]C[5])(CN)	N(CC[5])	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]C)(N[5]C[5])(CN){1|N<2>}	N(CC[5])	178.5140	0.410	2	178.3883	0.692	13	177.6399	1.638	31	177.9233	1.488	45	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:2:2:	2:	C[5]-3:N-1:	C[5]-3:N[5]-2:C-2:	C-2:	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]C)(N[5]N[5])(CN)	N(CC[5])	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]C)(N[5]N[5])(CN)	N(CC[5])	176.7647	1.130	15	177.0994	1.664	18	177.6399	1.638	31	177.9233	1.488	45	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:2:2:	2:	C[5]-3:N-1:	C[5]-3:N[5]-2:C-2:	C-2:	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]C)(N[5]N[5])(CN)	N(CC[5])	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]C)(N[5]N[5])(CN){2|Li<4>}	N(CC[5])	178.9900	0.247	2	177.0994	1.664	18	177.6399	1.638	31	177.9233	1.488	45	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:2:2:	2:	C[5]-3:N-1:	C[5]-3:N[5]-2:C-2:	C-2:	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]C)(N[5]N[5])(CN)	N(CC[5])	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]C)(N[5]N[5])(CN){2|Li<5>}	N(CC[5])	178.3390	0.000	1	177.0994	1.664	18	177.6399	1.638	31	177.9233	1.488	45	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:2:2:	2:	C[5]-3:N-1:	C[5]-3:S[5]-2:C-2:	C-2:	C(C[5]C[5]S[5])(N)	C[5](C[5]N[5,6]N)(S[5]C[5,6])(CN)	N(CC[5])	C(C[5]C[5]S[5])(N)	C[5](C[5]N[5,6]N)(S[5]C[5,6])(CN){1|C<4>,1|N<2>}	N(CC[5])	178.7530	0.000	1	178.7530	0.000	1	178.5508	0.643	14	177.9233	1.488	45	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:2:2:	2:	C[5]-3:N-1:	C[5]-3:S[5]-2:C-2:	C-2:	C(C[5]C[5]S[5])(N)	C[5](C[5]S[5]C)(S[5]C[5])(CN)	N(CC[5])	C(C[5]C[5]S[5])(N)	C[5](C[5]S[5]C)(S[5]C[5])(CN){1|C<3>}	N(CC[5])	179.1007	0.448	6	179.1007	0.200	6	178.5508	0.643	14	177.9233	1.488	45	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:2:2:	2:	C[5]-3:N-1:	C[5]-3:S[5]-2:C-2:	C-2:	C(C[5]C[5]S[5])(N)	C[5](C[5]S[5]C)(S[5]Ge[5])(CN)	N(CC[5])	C(C[5]C[5]S[5])(N)	C[5](C[5]S[5]C)(S[5]Ge[5])(CN){2|C<3>}	N(CC[5])	178.2965	0.705	4	178.2965	0.497	4	178.5508	0.643	14	177.9233	1.488	45	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:2:2:	2:	C[5]-3:N-1:	C[5]-3:S[5]-2:C-2:	C-2:	C(C[5]C[5]S[5])(N)	C[5](C[5]S[5]H)(S[5]C[5])(CN)	N(CC[5])	C(C[5]C[5]S[5])(N)	C[5](C[5]S[5]H)(S[5]C[5])(CN){1|C<3>}	N(CC[5])	177.7227	0.919	3	177.7227	0.845	3	178.5508	0.643	14	177.9233	1.488	45	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5,5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,5]C[5])(C[5]O[5]N)(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,5]C[5])(C[5]O[5]N)(CN){2|C<3>,2|C<4>}	N(CC[5])	177.7745	0.984	2	177.7745	0.967	2	177.7745	0.967	2	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5,6]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]N)(CN)	N(CC[5])	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]N)(CN){1|Si<4>,2|C<4>,2|H<1>}	N(CC[5])	177.7360	0.000	1	177.7360	0.000	1	176.1912	2.216	5	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5,6]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CN)	N(CC[5])	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CN){2|C<2>,4|C<3>}	N(CC[5])	175.1820	0.782	3	175.1820	0.612	3	176.1912	2.216	5	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5,6]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[5,6]O[6])(C[5]C[5]N)(CN)	N(CC[5])	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[5,6]O[6])(C[5]C[5]N)(CN){1|C<4>,3|C<3>}	N(CC[5])	177.6740	0.000	1	177.6740	0.000	1	176.1912	2.216	5	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5,6a]-3:C[5,6a]-3:C-2:	C-2:	C(C[5]C[5,6a]2)(N)	C[5](C[5,6a]C[5,6a]C[6a])2(CN)	N(CC[5])	C(C[5]C[5,6a]2)(N)	C[5](C[5,6a]C[5,6a]C[6a])2(CN){2|H<1>,4|C<3>}	N(CC[5])	177.6820	0.508	2	177.6820	0.258	2	177.6820	0.258	2	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5,6a]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5,6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]H)(CN)	N(CC[5])	C(C[5]C[5,6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]H)(CN){1|H<1>,2|C<3>,2|C<4>}	N(CC[5])	178.7900	0.000	1	178.7900	0.000	1	177.4636	2.627	9	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5,6a]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5,6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CN)	N(CC[5])	C(C[5]C[5,6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CN){1|N<3>,2|C<3>,2|H<1>}	N(CC[5])	178.6550	0.000	1	178.6550	0.000	1	177.4636	2.627	9	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5,6a]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5,6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N)(CN)	N(CC[5])	C(C[5]C[5,6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N)(CN){1|H<1>,1|N<2>,2|C<3>}	N(CC[5])	174.8760	0.000	1	174.8760	0.000	1	177.4636	2.627	9	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5,6a]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5,6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Si)(CN)	N(CC[5])	C(C[5]C[5,6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Si)(CN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5])	177.2310	0.631	2	177.2310	0.398	2	177.4636	2.627	9	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5,6a]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5,6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CN)	N(CC[5])	C(C[5]C[5,6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CN){1|C<2>,1|H<1>,5|C<3>}	N(CC[5])	177.3610	0.000	1	178.4267	1.153	3	177.4636	2.627	9	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5,6a]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5,6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CN)	N(CC[5])	C(C[5]C[5,6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CN){1|H<1>,1|O<1>,4|C<3>}	N(CC[5])	178.4110	0.000	1	178.4267	1.153	3	177.4636	2.627	9	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5,6a]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5,6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CN)	N(CC[5])	C(C[5]C[5,6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CN){1|N<3>,2|H<1>,4|C<3>}	N(CC[5])	179.5080	0.000	1	178.4267	1.153	3	177.4636	2.627	9	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5,6a]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5,6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CN)	N(CC[5])	C(C[5]C[5,6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CN){3|C<3>}	N(CC[5])	175.1090	0.000	1	175.1090	0.000	1	177.4636	2.627	9	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5,6]C)(C[5]O[5]C)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5,6]C)(C[5]O[5]C)(CN){2|C<4>}	N(CC[5])	176.4100	0.000	1	176.4100	0.000	1	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5,6]N[6])(C[5]O[5]O)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5,6]N[6])(C[5]O[5]O)(CN){1|C<3>,3|C<4>}	N(CC[5])	177.5590	0.000	1	177.5590	0.000	1	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)(C[5]C[5]N)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)(C[5]C[5]N)(CN){1|C<2>,1|C<3>}	N(CC[5])	176.1412	2.442	10	176.8698	6.400	13	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)(C[5]C[5]N)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)(C[5]C[5]N)(CN){2|C<2>}	N(CC[5])	179.2983	0.264	3	176.8698	6.400	13	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)(C[5]N[5]C)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)(C[5]N[5]C)(CN){1|O<2>,2|C<4>}	N(CC[5])	176.9390	0.000	1	176.9390	0.000	1	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)(C[5]N[5]O)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)(C[5]N[5]O)(CN){1|C<3>,1|H<1>}	N(CC[5])	176.9860	0.000	1	177.9978	0.987	5	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)(C[5]N[5]O)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)(C[5]N[5]O)(CN){1|H<1>,1|O<1>}	N(CC[5])	178.2507	0.943	4	177.9978	0.987	5	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)(C[5]O[5]C)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)(C[5]O[5]C)(CN){2|C<3>}	N(CC[5])	176.2697	0.686	3	176.6596	1.147	24	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)(C[5]O[5]C)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)(C[5]O[5]C)(CN){2|C<4>}	N(CC[5])	176.7153	1.116	21	176.6596	1.147	24	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)(C[5]O[5]O)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)(C[5]O[5]O)(CN){2|C<4>}	N(CC[5])	177.6000	0.000	1	177.6000	0.000	1	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)2(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)2(CN){1|C<2>,1|N<3>}	N(CC[5])	178.7590	0.000	1	178.4905	0.448	26	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)2(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)2(CN){1|C<2>,1|N<4>}	N(CC[5])	178.9765	0.274	2	178.4905	0.448	26	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)2(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]C)2(CN){2|C<2>}	N(CC[5])	178.4366	0.691	23	178.4905	0.448	26	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]I)2(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]I)2(CN){2|C<3>}	N(CC[5])	179.0860	0.000	1	179.0860	0.000	1	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]N)(C[5]C[5]S)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]N)(C[5]C[5]S)(CN){1|Ru<8>,1|C<3>}	N(CC[5])	178.0590	0.000	1	178.0590	0.000	1	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]N)(C[5]N[5]O)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]N)(C[5]N[5]O)(CN){1|C<3>,1|N<2>}	N(CC[5])	178.9330	0.260	2	177.6687	4.829	3	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]N)(C[5]N[5]O)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]N)(C[5]N[5]O)(CN){1|C<3>,1|O<1>}	N(CC[5])	175.1400	0.000	1	177.6687	4.829	3	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]O)(C[5]N[5]O)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]O)(C[5]N[5]O)(CN){2|C<3>}	N(CC[5])	178.8900	0.000	1	178.8900	0.000	1	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CN){1|C<2>,3|C<3>}	N(CC[5])	176.9330	0.000	1	176.8640	1.298	5	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CN){1|H<1>,3|C<3>}	N(CC[5])	177.0203	1.553	3	176.8640	1.298	5	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CN){4|C<3>}	N(CC[5])	176.3260	0.000	1	176.8640	1.298	5	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5])(C[5]N[5]N)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5])(C[5]N[5]N)(CN){5|C<3>}	N(CC[5])	178.5180	0.000	1	178.5180	0.000	1	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5])(C[5]N[5]O)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5])(C[5]N[5]O)(CN){1|H<1>,3|C<3>}	N(CC[5])	178.9540	0.000	1	178.9540	0.000	1	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5])(C[5]O[5]C)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5])(C[5]O[5]C)(CN){2|C<3>,2|C<4>}	N(CC[5])	178.2630	0.591	2	178.2630	0.349	2	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5])(C[5]O[5]O)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5])(C[5]O[5]O)(CN){3|C<3>}	N(CC[5])	178.1540	0.000	1	178.1540	0.000	1	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5])2(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5])2(CN){1|C<2>,5|C<3>}	N(CC[5])	179.3310	0.000	1	179.3310	0.000	1	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]N[5]H)2(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]N[5]H)2(CN){1|Co<5>,1|B<3>}	N(CC[5])	178.8055	0.169	2	178.7870	0.127	4	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]N[5]H)2(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]N[5]H)2(CN){1|Rh<6>,1|B<4>}	N(CC[5])	178.7685	0.593	2	178.7870	0.127	4	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]N[6]S[5])(C[5]C[5]O)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]N[6]S[5])(C[5]C[5]O)(CN){2|C<4>,2|H<1>}	N(CC[5])	178.3640	0.000	1	178.3640	0.000	1	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]S[5]N)2(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]S[5]N)2(CN)	N(CC[5])	179.7050	0.000	1	179.7050	0.000	1	177.6468	2.228	95	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:N[5]-3:C-2:	C-2:	C(C[5]C[5]N[5])(N)	C[5](C[5]C[5a]N[5])(N[5]O[5]O)(CN)	N(CC[5])	C(C[5]C[5]N[5])(N)	C[5](C[5]C[5a]N[5])(N[5]O[5]O)(CN){1|N<2>,1|O<2>}	N(CC[5])	178.5400	0.000	1	178.5400	0.000	1	177.5083	1.260	7	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:N[5]-3:C-2:	C-2:	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]C)(N[5]C[5]C)(CN)	N(CC[5])	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]C)(N[5]C[5]C)(CN){1|Cu<5>,1|H<1>}	N(CC[5])	178.7100	0.000	1	177.3992	1.550	5	177.5083	1.260	7	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:N[5]-3:C-2:	C-2:	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]C)(N[5]C[5]C)(CN)	N(CC[5])	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]C)(N[5]C[5]C)(CN){1|Pd<4>,1|C<4>}	N(CC[5])	177.0715	1.162	4	177.3992	1.550	5	177.5083	1.260	7	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	C[5]-3:N[5]-3:C-2:	C-2:	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]N)(N[5]C[5]C)(CN)	N(CC[5])	C(C[5]C[5]N[5])(N)	C[5](C[5]N[5]N)(N[5]C[5]C)(CN){1|C<4>,1|H<1>}	N(CC[5])	177.0220	0.000	1	177.0220	0.000	1	177.5083	1.260	7	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	N[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]N[5])(N)	C[5](N[5]N[5]Li)(C[5]N[5]C)(CN)	N(CC[5])	C(C[5]C[5]N[5])(N)	C[5](N[5]N[5]Li)(C[5]N[5]C)(CN){1|Li<4>}	N(CC[5])	179.2320	0.170	2	178.1853	3.301	3	178.1853	3.301	3	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:3:2:	2:	C[5]-3:N-1:	N[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5]N[5])(N)	C[5](N[5]N[5]Li)(C[5]N[5]C)(CN)	N(CC[5])	C(C[5]C[5]N[5])(N)	C[5](N[5]N[5]Li)(C[5]N[5]C)(CN){1|Li<5>}	N(CC[5])	176.0920	0.000	1	178.1853	3.301	3	178.1853	3.301	3	177.5821	2.181	123	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	3:4:2:	2:	C[5]-3:N-1:	C[5]-3:C[5]-4:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CN){1|C<4>,1|O<2>,2|C<3>}	N(CC[5])	179.5410	0.000	1	179.5410	0.000	1	179.5410	0.000	1	179.5410	0.000	1	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:2:2:	2:	C[5]-3:N-1:	C[5,5]-4:N[5]-2:C-2:	C-2:	C(C[5]C[5,5]N[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5])(CN)	N(CC[5])	C(C[5]C[5,5]N[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5])(CN){1|N<3>,1|O<1>,3|C<3>}	N(CC[5])	177.6140	0.000	1	177.6140	0.000	1	177.6140	0.000	1	178.0675	0.411	2	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:2:2:	2:	C[5]-3:N-1:	C[5]-4:N[5]-2:C-2:	C-2:	C(C[5]C[5]N[5])(N)	C[5](C[5]C[5]HH)(N[5]N[5])(CN)	N(CC[5])	C(C[5]C[5]N[5])(N)	C[5](C[5]C[5]HH)(N[5]N[5])(CN){1|C<3>,2|H<1>}	N(CC[5])	178.5210	0.000	1	178.5210	0.000	1	178.5210	0.000	1	178.0675	0.411	2	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[3x5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[3x5]C[5])(N)	C[5](C[3x5]C[3x5]C[5]2)(C[5]O[5]N)(CN)	N(CC[5])	C(C[5]C[3x5]C[5])(N)	C[5](C[3x5]C[3x5]C[5]2)(C[5]O[5]N)(CN){1|N<3>,1|O<1>,4|C<3>}	N(CC[5])	176.8615	0.210	2	176.8615	0.044	2	176.8615	0.044	2	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5,6]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5,6]C[5])(N)	C[5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5]C[5,6]H)(CN)	N(CC[5])	C(C[5]C[5,5,6]C[5])(N)	C[5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5]C[5,6]H)(CN){3|H<1>,4|C<3>}	N(CC[5])	178.1620	0.000	1	178.1620	0.000	1	177.0635	2.413	2	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5,6]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5,6]C[5])(N)	C[5](C[5,5,6]C[6,6a]C[5,5]C[5,6])(C[5]O[5]N)(CN)	N(CC[5])	C(C[5]C[5,5,6]C[5])(N)	C[5](C[5,5,6]C[6,6a]C[5,5]C[5,6])(C[5]O[5]N)(CN){1|H<1>,3|C<3>,3|C<4>}	N(CC[5])	175.9650	0.000	1	175.9650	0.000	1	177.0635	2.413	2	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[4,5,5]C[6a]C[5])(C[5]C[4,5]C[6a])(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[4,5,5]C[6a]C[5])(C[5]C[4,5]C[6a])(CN){1|C<2>,1|C<4>,1|H<1>,7|C<3>}	N(CC[5])	175.9600	0.000	1	175.9600	0.000	1	177.6773	1.956	23	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]N)(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]N)(CN){1|O<2>,3|C<3>}	N(CC[5])	178.0690	0.116	2	178.0690	0.013	2	177.6773	1.956	23	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[3x5]H)(C[5]C[5,5]H)(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[3x5]H)(C[5]C[5,5]H)(CN){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	N(CC[5])	177.7470	0.000	1	177.7470	0.000	1	177.6773	1.956	23	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]O[5]O)(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5]O[5]O)(CN){1|H<1>,1|N<3>,2|C<3>}	N(CC[5])	179.4950	0.000	1	179.4950	0.000	1	177.6773	1.956	23	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]N)(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]N)(CN){1|N<3>,1|O<1>,2|C<2>,4|C<3>}	N(CC[5])	178.0450	0.000	1	178.0450	0.000	1	177.6773	1.956	23	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]O[5])(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]O[5])(CN){1|N<3>,1|O<1>,6|C<3>}	N(CC[5])	178.3830	0.000	1	178.3830	0.000	1	177.6773	1.956	23	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5,5]N)(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5,5]N)(CN){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N(CC[5])	178.4340	0.000	1	178.4340	0.000	1	177.6773	1.956	23	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]O[5]N)(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]O[5]N)(CN){1|N<3>,1|O<1>,4|C<3>}	N(CC[5])	179.7940	0.000	1	179.7940	0.000	1	177.6773	1.956	23	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]N)(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]N)(CN){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	N(CC[5])	178.2765	0.415	2	178.2765	0.172	2	177.6773	1.956	23	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CN){1|C<2>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N(CC[5])	178.1590	0.000	1	178.1485	0.000	2	177.6773	1.956	23	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CN){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N(CC[5])	178.1380	0.000	1	178.1485	0.000	2	177.6773	1.956	23	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]O[5])(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]O[5])(CN){1|N<3>,1|O<1>,6|C<3>}	N(CC[5])	176.5420	1.007	2	176.5420	1.014	2	177.6773	1.956	23	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]N)(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]N)(CN){1|N<3>,1|O<1>,1|S<4>,2|C<3>,2|H<1>}	N(CC[5])	178.7475	0.093	2	178.7475	0.009	2	177.6773	1.956	23	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]H)(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]H)(CN){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	N(CC[5])	176.3970	0.000	1	176.3970	0.000	1	177.6773	1.956	23	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]N)(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]N)(CN){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N(CC[5])	176.9887	1.979	4	176.9887	3.916	4	177.6773	1.956	23	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]N)(CN)	N(CC[5])	C(C[5]C[5,5]C[5])(N)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]N)(CN){1|O<1>,4|C<3>}	N(CC[5])	174.8020	0.000	1	174.8020	0.000	1	177.6773	1.956	23	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,6]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]O[5])(CN)	N(CC[5])	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]O[5])(CN){1|H<1>,1|O<2>,5|C<3>}	N(CC[5])	177.3970	0.000	1	177.3970	0.000	1	177.7558	1.710	4	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,6]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]H)(CN)	N(CC[5])	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]H)(CN){1|C<4>,3|C<3>}	N(CC[5])	179.0700	0.000	1	179.0700	0.000	1	177.7558	1.710	4	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,6]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[6,6a]C[5,6]C[6])(C[5]C[5,6]N[6])(CN)	N(CC[5])	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[6,6a]C[5,6]C[6])(C[5]C[5,6]N[6])(CN){1|O<1>,3|C<3>,4|C<4>}	N(CC[5])	178.4650	0.000	1	178.4650	0.000	1	177.7558	1.710	4	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5,6]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]O[5]C)(CN)	N(CC[5])	C(C[5]C[5,6]C[5])(N)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]O[5]C)(CN){1|C<4>,1|N<2>,2|C<3>}	N(CC[5])	176.0910	0.000	1	176.0910	0.000	1	177.7558	1.710	4	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5,5]C[6a]H)(C[5]O[5]N)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5,5]C[6a]H)(C[5]O[5]N)(CN){4|C<3>}	N(CC[5])	178.7880	0.000	1	178.7880	0.000	1	177.9698	1.966	32	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5,6]C[6a]C)(C[5]C[5,6]N[6])(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5,6]C[6a]C)(C[5]C[5,6]N[6])(CN){3|C<3>,3|C<4>}	N(CC[5])	176.0540	0.000	1	176.0540	0.000	1	177.9698	1.966	32	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]N)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]N)(CN){1|C<4>,2|H<1>,3|C<3>}	N(CC[5])	178.9180	0.000	1	178.9180	0.000	1	177.9698	1.966	32	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CN){1|C<2>,1|C<3>}	N(CC[5])	175.7410	0.000	1	175.7410	0.000	1	177.9698	1.966	32	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN){4|H<1>}	N(CC[5])	176.3390	0.000	1	176.3390	0.000	1	177.9698	1.966	32	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]HH)(C[5]N[5]H)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]HH)(C[5]N[5]H)(CN){1|C<3>,2|H<1>}	N(CC[5])	178.2950	0.000	1	178.2950	0.000	1	177.9698	1.966	32	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5]HH)(C[5]S[5]N)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5]HH)(C[5]S[5]N)(CN){2|H<1>}	N(CC[5])	179.0180	0.000	1	179.0180	0.000	1	177.9698	1.966	32	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[5a]C[5]H)(C[5]S[5]N)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[5a]C[5]H)(C[5]S[5]N)(CN){1|H<1>,1|S<2>,2|C<3>}	N(CC[5])	178.0760	0.000	1	178.0760	0.000	1	177.9698	1.966	32	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]S)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]S)(CN){1|N<3>,2|C<3>}	N(CC[5])	176.3480	2.441	4	176.3480	5.961	4	177.9698	1.966	32	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CN){2|H<1>,4|C<3>}	N(CC[5])	178.8953	0.319	3	178.8953	0.102	3	177.9698	1.966	32	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5a]O[5])(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5a]O[5])(CN){1|H<1>,5|C<3>}	N(CC[5])	178.6040	0.662	5	178.6040	0.438	5	177.9698	1.966	32	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5])(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5])(CN){1|H<1>,5|C<3>}	N(CC[5])	177.2320	0.351	2	177.2320	0.123	2	177.9698	1.966	32	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5]H)(C[5]S[5]N)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]C[6a]C[5]H)(C[5]S[5]N)(CN){1|H<1>,3|C<3>}	N(CC[5])	178.3091	1.002	8	178.3091	1.004	8	177.9698	1.966	32	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]N[3,5]C[6a]H)(C[5]C[3,5]N)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]N[3,5]C[6a]H)(C[5]C[3,5]N)(CN){1|C<2>,1|C<4>,2|C<3>}	N(CC[5])	178.1420	0.000	1	178.1420	0.000	1	177.9698	1.966	32	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	901	0:SP1_SP1_SP2	C	C[5]	N	3:1:	4:3:2:	2:	C[5]-3:N-1:	C[5]-4:C[5]-3:C-2:	C-2:	C(C[5]C[5]2)(N)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]N)(CN)	N(CC[5])	C(C[5]C[5]2)(N)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]N)(CN){1|C<4>,3|C<3>}	N(CC[5])	179.6260	0.000	1	179.6260	0.000	1	177.9698	1.966	32	177.7855	1.866	63	177.7341	1.912	242	177.7395	1.911	243
983	818	930	0:SP1_SP2_SP2	C	C[5,6]	C	3:3:	4:4:2:	3:2:1:	C[5,6]-3:C-3:	C[5,5,6]-4:C[5,6]-4:C-2:	S-3:C-2:H-1:	C(C[5,6]C[5,5,6]C[5,6])(CHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC)	C(SC[6a]O)(CC[5,6])(H)	C(C[5,6]C[5,5,6]C[5,6])(CHS)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC){3|C<4>,3|H<1>}	C(SC[6a]O)(CC[5,6])(H)	176.1520	0.000	1	176.1520	0.000	1	176.1520	0.000	1	176.1520	0.000	1	176.1520	0.000	1	169.3787	244.563	19
983	818	930	0:SP1_SP2_SP2	C	C[5]	C	3:3:	2:2:2:	2:1:1:	C[5]-3:C-3:	C[5]-2:C[5]-2:C-2:	C-2:F-1:F-1:	C(C[5]C[5]2)(CFF)	C[5](C[5]C[5])(C[5]N[5])(CC)	C(CC[5])(F)2	C(C[5]C[5]2)(CFF)	C[5](C[5]C[5])(C[5]N[5])(CC){1|C<3>,1|O<2>}	C(CC[5])(F)2	124.5020	0.000	1	124.5020	0.000	1	124.5020	0.000	1	124.5020	0.000	1	169.0024	256.101	18	169.3787	244.563	19
983	818	930	0:SP1_SP2_SP2	C	C[5]	C	3:3:	3:2:2:	2:4:2:	C[5]-3:C-3:	N[5]-3:S[5]-2:C-2:	C-2:C-4:O-2:	C(C[5]N[5]S[5])(CCO)	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(CC)	C(CC[5])(CF3)(OZn)	C(C[5]N[5]S[5])(CCO)	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(CC){2|C<3>}	C(CC[5])(CF3)(OZn)	127.3590	0.000	1	127.3590	0.000	1	127.3590	0.000	1	127.3590	0.000	1	169.0024	256.101	18	169.3787	244.563	19
983	818	930	0:SP1_SP2_SP2	C	C[5]	C	3:3:	3:3:2:	2:3:3:	C[5]-3:C-3:	C[5,6a]-3:C[5,6a]-3:C-2:	C-2:C-3:C-3:	C(C[5]C[5,6a]2)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])2(CC)	C(CC[5])(COO)2	C(C[5]C[5,6a]2)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])2(CC){2|H<1>,4|C<3>}	C(CC[5])(COO)2	177.3910	0.000	1	177.3910	0.000	1	177.3910	0.000	1	177.3910	0.000	1	169.0024	256.101	18	169.3787	244.563	19
983	818	930	0:SP1_SP2_SP2	C	C[5]	C	3:3:	3:3:2:	2:4:3:	C[5]-3:C-3:	C[5,6a]-3:C[5,6a]-3:C-2:	C-2:Si-4:C-3:	C(C[5]C[5,6a]2)(CSiC)	C[5](C[5,6a]C[5,6a]C[6a])2(CC)	C(CC[5])(SiC3)(CSiC)	C(C[5]C[5,6a]2)(CSiC)	C[5](C[5,6a]C[5,6a]C[6a])2(CC){2|H<1>,4|C<3>}	C(CC[5])(SiC3)(CSiC)	172.6113	0.538	3	172.6113	0.290	3	172.6113	0.290	3	172.6113	0.290	3	169.0024	256.101	18	169.3787	244.563	19
983	818	930	0:SP1_SP2_SP2	C	C[5]	C	3:3:	3:3:2:	2:4:4:	C[5]-3:C-3:	C[5,6a]-3:C[5,6a]-3:C-2:	C-2:C-4:C-4:	C(C[5]C[5,6a]2)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])2(CC)	C(CC[5])(CF3)2	C(C[5]C[5,6a]2)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])2(CC){2|H<1>,4|C<3>}	C(CC[5])(CF3)2	177.4470	0.000	1	177.4470	0.000	1	177.4470	0.000	1	177.4470	0.000	1	169.0024	256.101	18	169.3787	244.563	19
983	818	930	0:SP1_SP2_SP2	C	C[5]	C	3:3:	3:3:2:	4:2:4:	C[5]-3:C-3:	C[5,6a]-3:C[5,6a]-3:C-2:	C[5]-4:C-2:Si-4:	C(C[5]C[5,6a]2)(CC[5]Si)	C[5](C[5,6a]C[5,6a]C[6a])2(CC)	C(C[5]C[5,6a]2C)(CC[5])(SiC3)	C(C[5]C[5,6a]2)(CC[5]Si)	C[5](C[5,6a]C[5,6a]C[6a])2(CC){2|H<1>,4|C<3>}	C(C[5]C[5,6a]2C)(CC[5])(SiC3)	167.3230	0.000	1	167.3230	0.000	1	167.3230	0.000	1	167.3230	0.000	1	169.0024	256.101	18	169.3787	244.563	19
983	818	930	0:SP1_SP2_SP2	C	C[5]	C	3:3:	3:3:2:	4:3:2:	C[5]-3:C-3:	C[5,6a]-3:C[5,6a]-3:C-2:	C[5]-4:C-3:C-2:	C(C[5]C[5,6a]2)(CC[5]C)	C[5](C[5,6a]C[5,6a]C[6a])2(CC)	C(C[5]C[5,6a]2C)(CC[6a]O)(CC[5])	C(C[5]C[5,6a]2)(CC[5]C)	C[5](C[5,6a]C[5,6a]C[6a])2(CC){2|H<1>,4|C<3>}	C(C[5]C[5,6a]2C)(CC[6a]O)(CC[5])	174.6730	2.694	2	174.6730	7.258	2	174.6730	7.258	2	173.1448	11.512	5	169.0024	256.101	18	169.3787	244.563	19
983	818	930	0:SP1_SP2_SP2	C	C[5]	C	3:3:	3:3:2:	4:3:2:	C[5]-3:C-3:	C[5,6a]-3:C[5,6a]-3:C-2:	C[5]-4:C[6a]-3:C-2:	C(C[5]C[5,6a]2)(CC[6a]C[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CC)	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6a]2)(CC[6a]C[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CC){2|H<1>,4|C<3>}	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[5])	172.1260	3.937	3	172.1260	15.502	3	172.1260	15.502	3	173.1448	11.512	5	169.0024	256.101	18	169.3787	244.563	19
983	818	930	0:SP1_SP2_SP2	C	C[5]	C	3:3:	3:3:2:	5:4:2:	C[5]-3:C-3:	C[5,6a]-3:C[5,6a]-3:C-2:	P-5:P-4:C-2:	C(C[5]C[5,6a]2)(CPP)	C[5](C[5,6a]C[5,6a]C[6a])2(CC)	C(PC[6a]2PdO)(PC[6a]2Pd)(CC[5])	C(C[5]C[5,6a]2)(CPP)	C[5](C[5,6a]C[5,6a]C[6a])2(CC){2|H<1>,4|C<3>}	C(PC[6a]2PdO)(PC[6a]2Pd)(CC[5])	175.1490	0.000	1	175.1490	0.000	1	175.1490	0.000	1	175.1490	0.000	1	169.0024	256.101	18	169.3787	244.563	19
983	818	930	0:SP1_SP2_SP2	C	C[5]	C	3:3:	3:4:2:	2:4:4:	C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C-2:	C-2:C-4:C-4:	C(C[5]C[5,6a]C[5])(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC)	C(CC[5])(CH3)2	C(C[5]C[5,6a]C[5])(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC){1|O<2>,2|C<3>,2|H<1>}	C(CC[5])(CH3)2	175.7370	0.000	1	175.7370	0.000	1	175.7370	0.000	1	175.7370	0.000	1	169.0024	256.101	18	169.3787	244.563	19
983	818	930	0:SP1_SP2_SP2	C	C[5]	C	3:3:	4:4:2:	2:1:1:	C[5]-3:C-3:	C[5,5]-4:C[5]-4:C-2:	C-2:H-1:H-1:	C(C[5]C[5,5]C[5])(CHH)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CC)	C(CC[5])(H)2	C(C[5]C[5,5]C[5])(CHH)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CC){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C(CC[5])(H)2	176.5680	0.000	1	176.5680	0.000	1	176.5680	0.000	1	177.0000	0.373	2	169.0024	256.101	18	169.3787	244.563	19
983	818	930	0:SP1_SP2_SP2	C	C[5]	C	3:3:	4:4:2:	2:1:1:	C[5]-3:C-3:	C[5,6]-4:C[5]-4:C-2:	C-2:H-1:H-1:	C(C[5]C[5,6]C[5])(CHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)	C(CC[5])(H)2	C(C[5]C[5,6]C[5])(CHH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC){2|C<4>,5|H<1>}	C(CC[5])(H)2	177.4320	0.000	1	177.4320	0.000	1	177.4320	0.000	1	177.0000	0.373	2	169.0024	256.101	18	169.3787	244.563	19
983	818	930	0:SP1_SP2_SP2	C	C[5]	C	3:3:	4:4:2:	2:4:4:	C[5]-3:C-3:	C[5]-4:C[5]-4:C-2:	C-2:C-4:C-4:	C(C[5]C[5]2)(CCC)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC)	C(CC[5])(CH3)2	C(C[5]C[5]2)(CCC)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC){1|S<4>,2|H<1>}	C(CC[5])(CH3)2	179.5770	0.000	1	179.5770	0.000	1	179.5770	0.000	1	179.5770	0.000	1	169.0024	256.101	18	169.3787	244.563	19
983	818	940	0:SP1_SP-NON_SP2	C	C[5]	P	3:2:	3:3:2:	2:2:	C[5]-3:P-2:	N[5]-3:N[5]-3:C-2:	C-2:O-2:	C(C[5]N[5]2)(PO)	C[5](N[5]C[6a]C[5])2(CP)	P(CC[5])(OSi)	C(C[5]N[5]2)(PO)	C[5](N[5]C[6a]C[5])2(CP){2|H<1>,4|C<3>}	P(CC[5])(OSi)	172.6680	0.000	1	172.6680	0.000	1	172.6680	0.000	1	172.6680	0.000	1	165.9420	90.478	2	165.9420	90.478	2
983	818	940	0:SP1_SP-NON_SP2	C	C[5]	P	3:2:	3:4:2:	3:2:	C[5]-3:P-2:	N[5]-3:C[5]-4:C-2:	P[4]-3:C-2:	C(C[5]C[5]N[5])(PP[4])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CP)	P(P[4]C[4]2)(CC[5])	C(C[5]C[5]N[5])(PP[4])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CP){2|C<3>,2|C<4>,2|H<1>}	P(P[4]C[4]2)(CC[5])	159.2160	0.000	1	159.2160	0.000	1	159.2160	0.000	1	159.2160	0.000	1	165.9420	90.478	2	165.9420	90.478	2
983	818	941	0:SP1_SP2_SP2	C	C[5]	N	3:2:	3:3:2:	2:4:	C[5]-3:N-2:	C[5]-3:C[5]-3:C-2:	C-2:Si-4:	C(C[5]C[5]2)(NSi)	C[5](C[5]C[5]C)2(CN)	N(CC[5])(SiC3)	C(C[5]C[5]2)(NSi)	C[5](C[5]C[5]C)2(CN){2|C<2>}	N(CC[5])(SiC3)	178.8710	0.000	1	178.8710	0.000	1	178.8710	0.000	1	178.8710	0.000	1	178.8710	0.000	1	178.8710	0.000	1
983	818	951	0:SP1_SP-NON_SP2	C	C[5]	H	3:1:	4:2:2:	2:	C[5]-3:H-1:	C[5,5]-4:O[5]-2:C-2:	C-2:	C(C[5]C[5,5]O[5])(H)	C[5](C[5,5]C[5,5]C[5,6]O)(O[5]C[5])(CH)	H(CC[5])	C(C[5]C[5,5]O[5])(H)	C[5](C[5,5]C[5,5]C[5,6]O)(O[5]C[5])(CH){3|H<1>,4|C<4>}	H(CC[5])	179.9630	0.000	1	179.9630	0.000	1	179.9630	0.000	1	179.9630	0.000	1	179.9630	0.000	1	179.9630	0.000	1
983	818	983	0:SP1_SP1_SP2	C	C[5,6]	C	3:2:	4:3:2:	3:2:	C[5,6]-3:C-2:	C[5,5,6]-4:C[5,6]-3:C-2:	C[6a]-3:C-2:	C(C[5,6]C[5,5,6]C[5,6])(CC[6a])	C[5,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[5,6]C[5,5,6]C[6a])(CC)	C(C[6a]C[6a]2)(CC[5,6])	C(C[5,6]C[5,5,6]C[5,6])(CC[6a])	C[5,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[5,6]C[5,5,6]C[6a])(CC){1|C<4>,4|H<1>,5|C<3>}	C(C[6a]C[6a]2)(CC[5,6])	175.5020	0.000	1	175.5020	0.000	1	174.6012	0.501	5	174.6012	0.501	5	174.6012	0.501	5	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5,6]	C	3:2:	4:3:2:	3:2:	C[5,6]-3:C-2:	C[5,5,6]-4:C[5,6]-3:C-2:	C[6a]-3:C-2:	C(C[5,6]C[5,5,6]C[5,6])(CC[6a])	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(CC)	C(C[6a]C[6a]2)(CC[5,6])	C(C[5,6]C[5,5,6]C[5,6])(CC[6a])	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(CC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5,6])	174.3760	0.574	4	174.3760	0.329	4	174.6012	0.501	5	174.6012	0.501	5	174.6012	0.501	5	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:2:2:	2:1:	C[5]-3:C-2:	C[5]-3:S[5]-2:C-2:	C-2:H-1:	C(C[5]C[5]S[5])(CH)	C[5](C[5]S[5]C)(S[5]C[5])(CC)	C(CC[5])(H)	C(C[5]C[5]S[5])(CH)	C[5](C[5]S[5]C)(S[5]C[5])(CC){1|C<3>}	C(CC[5])(H)	178.7060	0.000	1	178.7060	0.000	1	178.7060	0.000	1	178.7060	0.000	1	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:2:2:	2:2:	C[5]-3:C-2:	C[5]-3:C[5]-2:C-2:	C-2:C-2:	C(C[5]C[5]2)(CC)	C[5](C[5]C[5]H)(C[5]S[5])(CC)	C(CC[5])(CC)	C(C[5]C[5]2)(CC)	C[5](C[5]C[5]H)(C[5]S[5])(CC){1|H<1>}	C(CC[5])(CC)	175.8030	0.000	1	175.8030	0.000	1	175.8030	0.000	1	175.9741	14.160	10	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:2:2:	2:2:	C[5]-3:C-2:	C[5]-3:S[5]-2:C-2:	C-2:C-2:	C(C[5]C[5]S[5])(CC)	C[5](C[5]C[5]C)(S[5]C[5])(CC)	C(CC[5])(CC)	C(C[5]C[5]S[5])(CC)	C[5](C[5]C[5]C)(S[5]C[5])(CC){1|H<1>}	C(CC[5])(CC)	166.1710	0.000	1	166.1710	0.000	1	175.9931	15.926	9	175.9741	14.160	10	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:2:2:	2:2:	C[5]-3:C-2:	C[5]-3:S[5]-2:C-2:	C-2:C-2:	C(C[5]C[5]S[5])(CC)	C[5](C[5]S[5]C)(S[5]C[5])(CC)	C(CC[5])(CC)	C(C[5]C[5]S[5])(CC)	C[5](C[5]S[5]C)(S[5]C[5])(CC){1|C<3>}	C(CC[5])(CC)	177.2209	1.642	8	177.2209	2.696	8	175.9931	15.926	9	175.9741	14.160	10	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:2:2:	2:3:	C[5]-3:C-2:	C[5]-3:S[5]-2:C-2:	C-2:C-3:	C(C[5]C[5]S[5])(CC)	C[5](C[5]S[5]H)(S[5]C[5])(CC)	C(CC[5])(CCH)	C(C[5]C[5]S[5])(CC)	C[5](C[5]S[5]H)(S[5]C[5])(CC){1|C<3>}	C(CC[5])(CCH)	175.4830	0.000	1	175.4830	0.000	1	175.4830	0.000	1	175.4830	0.000	1	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:2:2:	2:4:	C[5]-3:C-2:	N[5]-3:S[5]-2:C-2:	C-2:C-4:	C(C[5]N[5]S[5])(CC)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC)	C(CC[5])(CCHH)	C(C[5]N[5]S[5])(CC)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC){2|C<3>}	C(CC[5])(CCHH)	175.2050	0.000	1	175.2050	0.000	1	175.2050	0.000	1	175.2050	0.000	1	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:2:2:	3:2:	C[5]-3:C-2:	C[5]-3:C[5]-2:C-2:	C[6a]-3:C-2:	C(C[5]C[5]2)(CC[6a])	C[5](C[5]S[5]C)(C[5]C[5])(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]2)(CC[6a])	C[5](C[5]S[5]C)(C[5]C[5])(CC){1|H<1>}	C(C[6a]C[6a]2)(CC[5])	176.2000	0.000	1	176.2000	0.000	1	176.2000	0.000	1	176.9278	0.806	6	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:2:2:	3:2:	C[5]-3:C-2:	C[5]-3:N[5]-2:C-2:	C[5]-3:C-2:	C(C[5]C[5]N[5])(CC[5])	C[5](C[5]C[6a]N[5])(N[5]O[5])(CC)	C(C[5]C[5]N[5])(CC[5])	C(C[5]C[5]N[5])(CC[5])	C[5](C[5]C[6a]N[5])(N[5]O[5])(CC){1|O<1>,2|C<3>}	C(C[5]C[5]N[5])(CC[5])	177.9440	0.000	1	177.9440	0.000	1	177.9440	0.000	1	176.9278	0.806	6	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:2:2:	3:2:	C[5]-3:C-2:	C[5]-3:S[5]-2:C-2:	C[6a]-3:C-2:	C(C[5]C[5]S[5])(CC[6a])	C[5](C[5]S[5]C)(S[5]C[5])(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]S[5])(CC[6a])	C[5](C[5]S[5]C)(S[5]C[5])(CC){1|C<3>}	C(C[6a]C[6a]2)(CC[5])	176.3460	0.494	2	176.3460	0.244	2	176.8558	0.816	4	176.9278	0.806	6	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:2:2:	3:2:	C[5]-3:C-2:	C[5]-3:S[5]-2:C-2:	C[6a]-3:C-2:	C(C[5]C[5]S[5])(CC[6a])	C[5](C[5]S[5]H)(S[5]C[5])(CC)	C(C[6a]C[5a,6a]C[6a])(CC[5])	C(C[5]C[5]S[5])(CC[6a])	C[5](C[5]S[5]H)(S[5]C[5])(CC){1|C<3>}	C(C[6a]C[5a,6a]C[6a])(CC[5])	176.6020	0.000	1	176.6020	0.000	1	176.8558	0.816	4	176.9278	0.806	6	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:2:2:	3:2:	C[5]-3:C-2:	C[5]-3:S[5]-2:C-2:	C[6a]-3:C-2:	C(C[5]C[5]S[5])(CC[6a])	C[5](C[5]S[5]H)(S[5]C[5])(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]S[5])(CC[6a])	C[5](C[5]S[5]H)(S[5]C[5])(CC){1|C<3>}	C(C[6a]C[6a]2)(CC[5])	178.1290	0.000	1	178.1290	0.000	1	176.8558	0.816	4	176.9278	0.806	6	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	2:1:	C[5]-3:C-2:	C[5]-3:C[5]-3:C-2:	C-2:H-1:	C(C[5]C[5]2)(CH)	C[5](C[5]C[5]C)(C[5]N[5]C)(CC)	C(CC[5])(H)	C(C[5]C[5]2)(CH)	C[5](C[5]C[5]C)(C[5]N[5]C)(CC){1|C<3>}	C(CC[5])(H)	174.3235	0.520	4	174.3235	0.271	4	176.4559	7.425	7	169.2750	492.106	9	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	2:1:	C[5]-3:C-2:	C[5]-3:C[5]-3:C-2:	C-2:H-1:	C(C[5]C[5]2)(CH)	C[5](C[5]N[5,6]H)2(CC)	C(CC[5])(H)	C(C[5]C[5]2)(CH)	C[5](C[5]N[5,6]H)2(CC){2|B<4>}	C(CC[5])(H)	179.2990	0.806	3	179.2990	0.650	3	176.4559	7.425	7	169.2750	492.106	9	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	2:1:	C[5]-3:C-2:	C[5]-3:N[5]-3:C-2:	C-2:O-1:	C(C[5]C[5]N[5])(CO)	C[5](C[5]N[5]Pd)(N[5]N[5]C)(CC)	C(CC[5])(O)	C(C[5]C[5]N[5])(CO)	C[5](C[5]N[5]Pd)(N[5]N[5]C)(CC){1|C<3>}	C(CC[5])(O)	110.4670	0.000	1	110.4670	0.000	1	110.4670	0.000	1	169.2750	492.106	9	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	2:1:	C[5]-3:C-2:	N[5]-3:C[5]-3:C-2:	C-2:H-1:	C(C[5]C[5]N[5])(CH)	C[5](N[5]C[6a]N[5])(C[5]N[5]H)(CC)	C(CC[5])(H)	C(C[5]C[5]N[5])(CH)	C[5](N[5]C[6a]N[5])(C[5]N[5]H)(CC){1|C<4>,2|C<3>}	C(CC[5])(H)	177.8170	0.000	1	177.8170	0.000	1	177.8170	0.000	1	169.2750	492.106	9	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	2:2:	C[5]-3:C-2:	C[5]-3:C[5]-3:C-2:	C-2:C-2:	C(C[5]C[5]2)(CC)	C[5](C[5]C[6a]O[5])(C[5]C[5]P)(CC)	C(CC[5])(CC)	C(C[5]C[5]2)(CC)	C[5](C[5]C[6a]O[5])(C[5]C[5]P)(CC){1|O<1>,2|C<3>}	C(CC[5])(CC)	173.5760	6.572	2	173.5760	43.189	2	173.5760	43.189	2	173.5760	43.189	2	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	2:3:	C[5]-3:C-2:	C[5]-3:C[5]-3:C-2:	C-2:C-3:	C(C[5]C[5]2)(CC)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC)	C(CC[5])(COO)	C(C[5]C[5]2)(CC)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC){2|H<1>}	C(CC[5])(COO)	178.8135	1.175	2	178.8135	1.379	2	178.8135	1.379	2	178.8135	1.379	2	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	2:4:	C[5]-3:C-2:	C[5,5a]-3:C[5,6a]-3:C-2:	C-2:Si-4:	C(C[5]C[5,5a]C[5,6a])(CSi)	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(CC)	C(CC[5])(SiC3)	C(C[5]C[5,5a]C[5,6a])(CSi)	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(CC){1|H<1>,4|C<3>}	C(CC[5])(SiC3)	176.6180	0.000	2	176.6180	0.000	2	176.6180	0.000	2	175.8550	2.549	6	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	2:4:	C[5]-3:C-2:	C[5,5a]-3:C[5]-3:C-2:	C-2:Si-4:	C(C[5]C[5,5a]C[5])(CSi)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]Si[5]S)(CC)	C(CC[5])(SiC3)	C(C[5]C[5,5a]C[5])(CSi)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]Si[5]S)(CC){1|Si<4>,1|C<3>,1|S<2>,2|C<4>}	C(CC[5])(SiC3)	172.8490	0.000	1	172.8490	0.000	1	172.8490	0.000	1	175.8550	2.549	6	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	2:4:	C[5]-3:C-2:	C[5,6a]-3:C[5,6a]-3:C-2:	C-2:Si-4:	C(C[5]C[5,6a]2)(CSi)	C[5](C[5,6a]C[5,6a]C[6a])2(CC)	C(CC[5])(SiC3)	C(C[5]C[5,6a]2)(CSi)	C[5](C[5,6a]C[5,6a]C[6a])2(CC){2|H<1>,4|C<3>}	C(CC[5])(SiC3)	175.8015	0.135	2	175.8015	0.018	2	176.3483	0.906	3	175.8550	2.549	6	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	2:4:	C[5]-3:C-2:	C[5,6a]-3:C[5,6a]-3:C-2:	C-2:Si-4:	C(C[5]C[5,6a]2)(CSi)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(CC)	C(CC[5])(SiC3)	C(C[5]C[5,6a]2)(CSi)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(CC){1|H<1>,5|C<3>}	C(CC[5])(SiC3)	177.4420	0.000	1	177.4420	0.000	1	176.3483	0.906	3	175.8550	2.549	6	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	C[5,5a]-3:C[5,6a]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5,5a]C[5,6a])(CC[6a])	C[5](C[5,5a]C[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,5a]C[5,6a])(CC[6a])	C[5](C[5,5a]C[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(CC){1|H<1>,5|C<3>}	C(C[6a]C[6a]2)(CC[5])	168.4680	0.000	1	168.4680	0.000	1	169.5990	2.558	2	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	C[5,5a]-3:C[5,6a]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5,5a]C[5,6a])(CC[6a])	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,5a]C[5,6a])(CC[6a])	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(CC){1|H<1>,5|C<3>}	C(C[6a]C[6a]2)(CC[5])	170.7300	0.000	1	170.7300	0.000	1	169.5990	2.558	2	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	C[5,6]-3:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5,6]C[5])(CC[6a])	C[5](C[5,6]C[5,6]C[6])(C[5]C[6a]Se[5])(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6]C[5])(CC[6a])	C[5](C[5,6]C[5,6]C[6])(C[5]C[6a]Se[5])(CC){2|C<3>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5])	175.9640	0.000	1	175.9640	0.000	1	175.9640	0.000	1	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	C[5,6a]-3:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5,6a]C[5])(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6a]C[5])(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC){1|C<4>,1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5])	171.6810	0.000	1	171.6810	0.000	1	174.4660	15.512	2	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	C[5,6a]-3:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5,6a]C[5])(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6a]C[5])(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N)(CC){2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5])	177.2510	0.000	1	177.2510	0.000	1	174.4660	15.512	2	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	C[5,6a]-3:N[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5,6a]N[5])(CC[6a])	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6a]N[5])(CC[6a])	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(CC){1|Rh<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5])	176.0525	1.456	2	176.0525	2.120	2	176.0525	2.120	2	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	C[5]-3:C[5]-3:C-2:	C-3:C-2:	C(C[5]C[5]2)(CC)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC)	C(CC[6a]O)(CC[5])	C(C[5]C[5]2)(CC)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC){2|H<1>}	C(CC[6a]O)(CC[5])	176.5108	1.761	4	176.5108	3.103	4	176.5108	3.103	4	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	C[5]-3:C[5]-3:C-2:	C[6]-3:C-2:	C(C[5]C[5]2)(CC[6])	C[5](C[5]C[5]H)(C[5]N[5]C)(CC)	C(C[6]C[6]2)(CC[5])	C(C[5]C[5]2)(CC[6])	C[5](C[5]C[5]H)(C[5]N[5]C)(CC){1|C<3>}	C(C[6]C[6]2)(CC[5])	176.9070	0.000	1	176.9070	0.000	1	176.9070	0.000	1	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	C[5]-3:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[5]C)(C[5]C[5]H)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[5]C)(C[5]C[5]H)(CC){1|C<2>,1|C<3>}	C(C[6a]C[6a]2)(CC[5])	176.1985	2.676	2	176.4347	3.749	3	173.5737	17.318	23	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	C[5]-3:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[5]C)(C[5]C[5]H)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[5]C)(C[5]C[5]H)(CC){1|C<3>,1|I<1>}	C(C[6a]C[6a]2)(CC[5])	176.9070	0.000	1	176.4347	3.749	3	173.5737	17.318	23	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	C[5]-3:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[5]C)(C[5]N[5]C)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[5]C)(C[5]N[5]C)(CC){1|C<3>}	C(C[6a]C[6a]2)(CC[5])	169.3230	1.952	10	169.3230	3.811	10	173.5737	17.318	23	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	C[5]-3:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[5]H)(C[5]N[5]C)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[5]H)(C[5]N[5]C)(CC){1|C<3>}	C(C[6a]C[6a]2)(CC[5])	176.5160	0.000	1	176.5160	0.000	1	173.5737	17.318	23	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	C[5]-3:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[5]H)2(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[5]H)2(CC){2|C<3>}	C(C[6a]C[6a]2)(CC[5])	177.1653	2.268	4	177.1653	5.143	4	173.5737	17.318	23	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	C[5]-3:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[6a]O[5])(C[5]C[5]P)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[6a]O[5])(C[5]C[5]P)(CC){1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5])	177.0630	0.000	1	177.0630	0.000	1	173.5737	17.318	23	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	C[5]-3:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[6a]Si[5])(C[5]N[5]C)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[6a]Si[5])(C[5]N[5]C)(CC){2|C<3>,2|C<4>}	C(C[6a]C[6a]2)(CC[5])	176.0560	0.000	1	176.0560	0.000	1	173.5737	17.318	23	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	C[5]-3:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5]2)(CC[6a])	C[5](C[5]N[5,6]H)2(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]2)(CC[6a])	C[5](C[5]N[5,6]H)2(CC){2|B<4>}	C(C[6a]C[6a]2)(CC[5])	177.1217	1.046	3	177.1217	1.094	3	173.5737	17.318	23	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	3:2:	C[5]-3:C-2:	N[5]-3:N[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]N[5]2)(CC[6a])	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CC)	C(C[6a]C[6a,6a]2)(CC[5])	C(C[5]N[5]2)(CC[6a])	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CC){2|C<3>}	C(C[6a]C[6a,6a]2)(CC[5])	175.5100	0.000	1	175.5100	0.000	1	175.5100	0.000	1	174.0793	14.339	36	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:3:2:	4:2:	C[5]-3:C-2:	C[5]-3:C[5]-3:C-2:	C[5]-4:C-2:	C(C[5]C[5]2)(CC[5])	C[5](C[5]N[5,6]H)2(CC)	C(C[5]C[5]2Fe)(CC[5])	C(C[5]C[5]2)(CC[5])	C[5](C[5]N[5,6]H)2(CC){2|B<4>}	C(C[5]C[5]2Fe)(CC[5])	178.8330	0.000	2	178.8330	0.000	2	178.8330	0.000	2	178.8330	0.000	2	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:4:2:	2:2:	C[5]-3:C-2:	N[5]-3:C[5]-4:C-2:	C-2:C-2:	C(C[5]C[5]N[5])(CC)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC)	C(CC[5])(CC)	C(C[5]C[5]N[5])(CC)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC){2|C<3>,2|C<4>,2|H<1>}	C(CC[5])(CC)	178.5565	1.783	2	178.5565	3.178	2	178.5565	3.178	2	178.5565	3.178	2	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:4:2:	3:2:	C[5]-3:C-2:	C[5,6]-3:S[5]-4:C-2:	C[6a]-3:C-2:	C(C[5]C[5,6]S[5])(CC[6a])	C[5](C[5,6]C[5,6]O[6])(S[5]C[5]OO)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6]S[5])(CC[6a])	C[5](C[5,6]C[5,6]O[6])(S[5]C[5]OO)(CC){1|C<2>,1|C<4>,1|O<2>}	C(C[6a]C[6a]2)(CC[5])	175.2035	1.604	2	175.2035	2.574	2	175.2035	2.574	2	175.4273	5.133	7	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:4:2:	3:2:	C[5]-3:C-2:	C[5]-3:C[5]-4:C-2:	C[6a]-3:C-2:	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[6a]B[5])(C[5]O[5]CC)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[6a]B[5])(C[5]O[5]CC)(CC){1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(CC[5])	177.0320	0.000	1	177.0320	0.000	1	177.0320	0.000	1	175.4273	5.133	7	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:4:2:	3:2:	C[5]-3:C-2:	N[5]-3:C[5]-4:C-2:	C[5]-3:C-2:	C(C[5]C[5]N[5])(CC[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC)	C(C[5]C[5]N[5])(CC[5])	C(C[5]C[5]N[5])(CC[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]N[5])(CC[5])	174.9337	3.515	3	174.9337	12.358	3	174.9337	12.358	3	175.4273	5.133	7	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:4:2:	3:2:	C[5]-3:C-2:	N[5]-3:C[5]-4:C-2:	C[6a]-3:C-2:	C(C[5]C[5]N[5])(CC[6a])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]N[5])(CC[6a])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC){2|C<3>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5])	175.7510	0.000	1	175.7510	0.000	1	175.7510	0.000	1	175.4273	5.133	7	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	3:4:2:	4:2:	C[5]-3:C-2:	N[5]-3:C[5]-4:C-2:	C-4:C-2:	C(C[5]C[5]N[5])(CC)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC)	C(CC[6a]3)(CC[5])	C(C[5]C[5]N[5])(CC)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC){2|C<3>,2|C<4>,2|H<1>}	C(CC[6a]3)(CC[5])	177.0690	0.000	1	177.0690	0.000	1	177.0690	0.000	1	177.0690	0.000	1	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	4:3:2:	2:1:	C[5]-3:C-2:	C[5]-4:C[5]-3:C-2:	C-2:H-1:	C(C[5]C[5]2)(CH)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CC)	C(CC[5])(H)	C(C[5]C[5]2)(CH)	C[5](C[5]N[5]CC)(C[5]C[5]H)(CC){1|O<1>,2|C<4>}	C(CC[5])(H)	176.8540	0.000	1	176.8540	0.000	1	176.8540	0.000	1	176.8540	0.000	1	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	4:3:2:	2:3:	C[5]-3:C-2:	C[5]-4:C[5]-3:C-2:	C-2:C-3:	C(C[5]C[5]2)(CC)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CC)	C(CC[5])(CRuH)	C(C[5]C[5]2)(CC)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CC){1|S<4>,2|H<1>}	C(CC[5])(CRuH)	172.3320	0.000	1	172.3320	0.000	1	172.3320	0.000	1	172.3320	0.000	1	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	4:3:2:	2:4:	C[5]-3:C-2:	C[5]-4:C[5]-3:C-2:	C-2:C-4:	C(C[5]C[5]2)(CC)	C[5](C[5]C[5]CO)(C[5]C[5]C)(CC)	C(CC[5])(CH3)	C(C[5]C[5]2)(CC)	C[5](C[5]C[5]CO)(C[5]C[5]C)(CC){1|O<2>,3|H<1>}	C(CC[5])(CH3)	177.5800	0.000	1	177.5800	0.000	1	177.5800	0.000	1	177.5800	0.000	1	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	4:3:2:	3:2:	C[5]-3:C-2:	C[5,6]-4:N[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5,6]N[5])(CC[6a])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6]N[5])(CC[6a])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CC){2|C<3>,5|C<4>,5|H<1>}	C(C[6a]C[6a]2)(CC[5])	168.8510	1.053	4	168.8510	1.109	4	168.8510	1.109	4	172.8104	17.764	11	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	4:3:2:	3:2:	C[5]-3:C-2:	C[5]-4:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(CC){1|O<2>,2|H<1>,5|C<3>}	C(C[6a]C[6a]2)(CC[5])	177.2650	0.000	1	173.5737	31.352	3	174.4888	17.265	5	172.8104	17.764	11	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	4:3:2:	3:2:	C[5]-3:C-2:	C[5]-4:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]2)(CC[6a])	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(CC){2|H<1>,6|C<3>}	C(C[6a]C[6a]2)(CC[5])	171.7280	6.501	2	173.5737	31.352	3	174.4888	17.265	5	172.8104	17.764	11	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	4:3:2:	3:2:	C[5]-3:C-2:	C[5]-4:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5]2)(CC[6a])	C[5](C[5]N[5]CC)(C[5]C[5]H)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]2)(CC[6a])	C[5](C[5]N[5]CC)(C[5]C[5]H)(CC){1|O<1>,2|C<4>}	C(C[6a]C[6a]2)(CC[5])	175.6690	0.000	1	175.6690	0.000	1	174.4888	17.265	5	172.8104	17.764	11	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	4:3:2:	3:2:	C[5]-3:C-2:	C[5]-4:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5]2)(CC[6a])	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]2)(CC[6a])	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC){1|O<1>}	C(C[6a]C[6a]2)(CC[5])	176.0540	0.000	1	176.0540	0.000	1	174.4888	17.265	5	172.8104	17.764	11	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	4:3:2:	3:2:	C[5]-3:C-2:	P[5]-4:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5]P[5])(CC[6a])	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]H)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]P[5])(CC[6a])	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]H)(CC){4|C<3>}	C(C[6a]C[6a]2)(CC[5])	176.5330	0.865	2	176.5330	0.749	2	176.5330	0.749	2	172.8104	17.764	11	174.4114	54.057	101	174.4203	51.503	106
983	818	983	0:SP1_SP1_SP2	C	C[5]	C	3:2:	4:3:2:	4:2:	C[5]-3:C-2:	C[5,5]-4:C[5]-3:C-2:	C[5]-4:C-2:	C(C[5]C[5,5]C[5])(CC[5])	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CC)	C(C[5]C[5]O[5]C)(CC[5])	C(C[5]C[5,5]C[5])(CC[5])	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CC){1|C<4>,1|O<2>,3|H<1>}	C(C[5]C[5]O[5]C)(CC[5])	167.0920	0.000	1	167.0920	0.000	1	167.0920	0.000	1	167.0920	0.000	1	174.4114	54.057	101	174.4203	51.503	106
983	830	893	0:SP1_SP-NON_SP3	C	F	O	2:1:	2:	2:2:	O-2:F-1:	C-2:	C-2:C-2:	C(OC)(F)	F(CO)	O(CF)(CH)	C(OC)(F)	F(CO)	O(CF)(CH)	121.9440	0.000	1	121.9440	0.000	1	121.9440	0.000	1	121.9440	0.000	1	121.9440	0.000	1	121.9440	0.000	1
983	830	930	0:SP1_SP-NON_SP2	C	F	C	3:1:	2:	2:1:1:	C-3:F-1:	C-2:	C-2:F-1:F-1:	C(CFF)(F)	F(CC)	C(CF)(F)2	C(CFF)(F)	F(CC)	C(CF)(F)2	116.1770	0.000	1	116.1770	0.000	1	116.1770	0.000	1	116.1770	0.000	1	116.1770	0.000	1	116.1770	0.000	1
983	830	952	0:SP1_SP-NON_SP3	C	F	S	4:1:	2:	2:1:1:1:	S-4:F-1:	C-2:	C-2:O-1:O-1:O-1:	C(SO3)(F)	F(CS)	S(CF)(O)3	C(SO3)(F)	F(CS)	S(CF)(O)3	134.1860	9.902	3	134.1860	98.050	3	134.1860	98.050	3	134.1860	98.050	3	134.1860	98.050	3	134.1860	98.050	3
983	846	863	0:SP1_SP2_SP2	C	C[4]	O	3:1:	4:4:2:	2:	C[4]-3:O-1:	Si[4]-4:Si[4]-4:C-2:	C-2:	C(C[4]Si[4]2)(O)	C[4](Si[4]C[5]O[4]N)2(CO)	O(CC[4])	C(C[4]Si[4]2)(O)	C[4](Si[4]C[5]O[4]N)2(CO){1|Fe<10>,4|C<4>}	O(CC[4])	179.6490	0.000	1	179.6490	0.000	1	179.6490	0.000	1	179.6490	0.000	1	179.6490	0.000	1	179.6490	0.000	1
983	846	930	0:SP1_SP2_SP2	C	C[4]	C	3:3:	4:4:2:	3:3:2:	C[4]-3:C-3:	C[4]-4:C[4]-4:C-2:	C[6a]-3:C[6a]-3:C-2:	C(C[4]C[4]2)(CC[6a]2)	C[4](C[4]C[6a]2C[4])2(CC)	C(C[6a]C[6a]2)2(CC[4])	C(C[4]C[4]2)(CC[6a]2)	C[4](C[4]C[6a]2C[4])2(CC){1|C<2>,8|C<3>}	C(C[6a]C[6a]2)2(CC[4])	174.7570	0.000	1	174.7570	0.000	1	174.7570	0.000	1	174.7570	0.000	1	174.7570	0.000	1	174.7570	0.000	1
983	846	983	0:SP1_SP1_SP2	C	C[4]	C	3:2:	3:2:2:	2:4:	C[4]-3:C-2:	C[4]-3:Se[4]-2:C-2:	C-2:C-4:	C(C[4]Se[4]C[4])(CC)	C[4](C[4]P[4]C)(Se[4]P[4])(CC)	C(CC[4])(CC3)	C(C[4]Se[4]C[4])(CC)	C[4](C[4]P[4]C)(Se[4]P[4])(CC){1|Se<1>,1|C<3>}	C(CC[4])(CC3)	178.0480	0.000	1	178.0480	0.000	1	178.0480	0.000	1	178.0480	0.000	1	174.0075	10.998	8	174.0075	10.998	8
983	846	983	0:SP1_SP1_SP2	C	C[4]	C	3:2:	4:3:2:	2:4:	C[4]-3:C-2:	Si[4,5]-4:C[4]-3:C-2:	C-2:Si-4:	C(C[4]Si[4,5]C[4])(CSi)	C[4](Si[4,5]Ge[4,5]Si[5]Si)(C[4]Ge[4,5]Si)(CC)	C(CC[4])(SiC3)	C(C[4]Si[4,5]C[4])(CSi)	C[4](Si[4,5]Ge[4,5]Si[5]Si)(C[4]Ge[4,5]Si)(CC){3|Si<4>,2|C<4>}	C(CC[4])(SiC3)	175.5900	0.000	1	175.5900	0.000	1	175.5900	0.000	1	175.5900	0.000	1	174.0075	10.998	8	174.0075	10.998	8
983	846	983	0:SP1_SP1_SP2	C	C[4]	C	3:2:	4:3:2:	3:2:	C[4]-3:C-2:	C[4,5,6,6]-4:C[4]-3:C-2:	C[6a]-3:C-2:	C(C[4]C[4,5,6,6]C[4])(CC[6a])	C[4](C[4,5,6,6]C[4,5,6,6]C[3x6]C[5])(C[4]C[4,5,6,6]C)(CC)	C(C[6a]C[6a]2)(CC[4])	C(C[4]C[4,5,6,6]C[4])(CC[6a])	C[4](C[4,5,6,6]C[4,5,6,6]C[3x6]C[5])(C[4]C[4,5,6,6]C)(CC){2|C<3>,3|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[4])	171.8240	2.944	2	171.8240	8.669	2	171.8240	8.669	2	173.0703	10.577	6	174.0075	10.998	8	174.0075	10.998	8
983	846	983	0:SP1_SP1_SP2	C	C[4]	C	3:2:	4:3:2:	3:2:	C[4]-3:C-2:	C[4,5,6]-4:C[4]-3:C-2:	C[6a]-3:C-2:	C(C[4]C[4,5,6]C[4])(CC[6a])	C[4](C[4,5,6]C[4,5,6]C[5]C[6])(C[4]C[4,5,6]C)(CC)	C(C[6a]C[6a]2)(CC[4])	C(C[4]C[4,5,6]C[4])(CC[6a])	C[4](C[4,5,6]C[4,5,6]C[5]C[6])(C[4]C[4,5,6]C)(CC){2|C<3>,2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[4])	173.6935	3.631	4	173.6935	13.185	4	173.6935	13.185	4	173.0703	10.577	6	174.0075	10.998	8	174.0075	10.998	8
983	848	901	0:SP1_SP1_SPD8	C	C	N	8:1:	2:2:1:1:1:1:1:1:	2:	C-8:N-1:	C-2:C-2:H-1:H-1:H-1:H-1:H-1:H-1:	C-2:	C(CCH6)(N)	C(CN)2(H)6	N(CC)	C(CCH6)(N)	C(CN)2(H)6	N(CC)	174.1800	0.000	1	174.1800	0.000	1	174.1800	0.000	1	174.1800	0.000	1	174.1800	0.000	1	174.1800	0.000	1
983	849	983	0:SP1_SP1_SP3	C	P[6]	C	4:2:	2:2:2:1:	4:2:	P[6]-4:C-2:	N[6]-2:N[6]-2:C-2:Cl-1:	C[5]-4:C-2:	C(P[6]N[6]2Cl)(CC[5])	P[6](N[6]P[6])2(CC)(Cl)	C(C[5]C[5]2Fe)(CP[6])	C(P[6]N[6]2Cl)(CC[5])	P[6](N[6]P[6])2(CC)(Cl){4|Cl<1>,1|N<2>}	C(C[5]C[5]2Fe)(CP[6])	166.6060	0.000	1	166.6060	0.000	1	166.6060	0.000	1	172.6285	72.541	2	171.7603	48.079	4	171.7603	48.079	4
983	849	983	0:SP1_SP1_SP3	C	P[6]	C	4:2:	2:2:2:1:	4:2:	P[6]-4:C-2:	N[6]-2:N[6]-2:C-2:F-1:	C[5]-4:C-2:	C(P[6]N[6]2F)(CC[5])	P[6](N[6]P[6])2(CC)(F)	C(C[5]C[5]2Fe)(CP[6])	C(P[6]N[6]2F)(CC[5])	P[6](N[6]P[6])2(CC)(F){1|N<2>,4|F<1>}	C(C[5]C[5]2Fe)(CP[6])	178.6510	0.000	1	178.6510	0.000	1	178.6510	0.000	1	172.6285	72.541	2	171.7603	48.079	4	171.7603	48.079	4
983	849	983	0:SP1_SP1_SP3	C	P[6]	C	4:2:	2:2:2:2:	4:2:	P[6]-4:C-2:	N[6]-2:N[6]-2:C-2:C-2:	C[5]-4:C-2:	C(P[6]N[6]2C)(CC[5])	P[6](N[6]P[6])2(CC)2	C(C[5]C[5]2Fe)(CP[6])	C(P[6]N[6]2C)(CC[5])	P[6](N[6]P[6])2(CC)2{4|Cl<1>,1|N<2>}	C(C[5]C[5]2Fe)(CP[6])	176.7520	0.000	1	176.7520	0.000	1	176.7520	0.000	1	176.7520	0.000	1	171.7603	48.079	4	171.7603	48.079	4
983	849	983	0:SP1_SP1_SP3	C	P[6]	C	4:2:	3:2:2:2:	4:2:	P[6]-4:C-2:	C[5a]-3:N[6]-2:N[6]-2:C-2:	C[5]-4:C-2:	C(P[6]C[5a]N[6]2)(CC[5])	P[6](C[5a]C[5a]N[5a])(N[6]P[6])2(CC)	C(C[5]C[5]2Fe)(CP[6])	C(P[6]C[5a]N[6]2)(CC[5])	P[6](C[5a]C[5a]N[5a])(N[6]P[6])2(CC){4|Cl<1>,2|C<4>,3|N<2>}	C(C[5]C[5]2Fe)(CP[6])	165.0320	0.000	1	165.0320	0.000	1	165.0320	0.000	1	165.0320	0.000	1	171.7603	48.079	4	171.7603	48.079	4
983	856	901	0:SP1_SP1_SP2	C	N[6]	N	3:1:	3:3:2:	2:	N[6]-3:N-1:	C[6,6a]-3:C[6]-3:C-2:	C-2:	C(N[6]C[6,6a]C[6])(N)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6])(CN)	N(CN[6])	C(N[6]C[6,6a]C[6])(N)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6])(CN){1|S<2>,2|H<1>,4|C<3>}	N(CN[6])	178.2075	0.086	2	178.2075	0.007	2	178.2075	0.007	2	178.2075	0.007	2	177.8975	0.176	4	177.8975	0.176	4
983	856	901	0:SP1_SP1_SP2	C	N[6]	N	3:1:	3:4:2:	2:	N[6]-3:N-1:	C[6]-3:C[6]-4:C-2:	C-2:	C(N[6]C[6]2)(N)	N[6](C[6]C[5a,6]O)(C[6]C[6]HH)(CN)	N(CN[6])	C(N[6]C[6]2)(N)	N[6](C[6]C[5a,6]O)(C[6]C[6]HH)(CN){1|C<4>,1|H<1>,2|C<3>}	N(CN[6])	177.3270	0.000	1	177.3270	0.000	1	177.3270	0.000	1	177.3270	0.000	1	177.8975	0.176	4	177.8975	0.176	4
983	856	901	0:SP1_SP1_SP2	C	N[6]	N	3:1:	4:4:2:	2:	N[6]-3:N-1:	C[6,6]-4:C[6]-4:C-2:	C-2:	C(N[6]C[6,6]C[6])(N)	N[6](C[6,6]C[5x6]C[6]H)(C[6]C[6]HH)(CN)	N(CN[6])	C(N[6]C[6,6]C[6])(N)	N[6](C[6,6]C[5x6]C[6]H)(C[6]C[6]HH)(CN){2|C<3>,2|C<4>,4|H<1>}	N(CN[6])	177.8480	0.000	1	177.8480	0.000	1	177.8480	0.000	1	177.8480	0.000	1	177.8975	0.176	4	177.8975	0.176	4
983	856	901	0:SP1_SP1_SP3	C	N[6]	N	3:1:	4:4:2:	2:	N[6]-3:N-1:	C[6]-4:C[6]-4:C-2:	C-2:	C(N[6]C[6]2)(N)	N[6](C[6]C[6]HH)2(CN)	N(CN[6])	C(N[6]C[6]2)(N)	N[6](C[6]C[6]HH)2(CN){1|N<3>,4|H<1>}	N(CN[6])	176.6990	0.000	1	176.6490	0.005	2	176.6490	0.005	2	176.6490	0.005	2	176.6490	0.005	2	176.6490	0.005	2
983	856	901	0:SP1_SP1_SP3	C	N[6]	N	3:1:	4:4:2:	2:	N[6]-3:N-1:	C[6]-4:C[6]-4:C-2:	C-2:	C(N[6]C[6]2)(N)	N[6](C[6]C[6]HH)2(CN)	N(CN[6])	C(N[6]C[6]2)(N)	N[6](C[6]C[6]HH)2(CN){3|C<3>}	N(CN[6])	176.5990	0.000	1	176.6490	0.005	2	176.6490	0.005	2	176.6490	0.005	2	176.6490	0.005	2	176.6490	0.005	2
983	856	930	0:SP1_SP2_SP2	C	N[6]	C	3:3:	4:4:2:	4:2:4:	N[6]-3:C-3:	C[6]-4:C[6]-4:C-2:	B-4:C-2:C-4:	C(N[6]C[6]2)(CBC)	N[6](C[6]C[6]CC)2(CC)	C(BC[6a]2C)(CN[6])(CH3)	C(N[6]C[6]2)(CBC)	N[6](C[6]C[6]CC)2(CC){1|C<4>,4|H<1>}	C(BC[6a]2C)(CN[6])(CH3)	178.8790	0.000	1	178.8790	0.000	1	176.4225	12.069	2	176.4225	12.069	2	176.4225	12.069	2	176.4225	12.069	2
983	856	930	0:SP1_SP2_SP2	C	N[6]	C	3:3:	4:4:2:	4:2:4:	N[6]-3:C-3:	C[6]-4:C[6]-4:C-2:	B-4:C-2:C-4:	C(N[6]C[6]2)(CBC)	N[6](C[6]C[6]CC)2(CC)	C(BC[6a]3)(CN[6])(CH3)	C(N[6]C[6]2)(CBC)	N[6](C[6]C[6]CC)2(CC){1|C<4>,4|H<1>}	C(BC[6a]3)(CN[6])(CH3)	173.9660	0.000	1	173.9660	0.000	1	176.4225	12.069	2	176.4225	12.069	2	176.4225	12.069	2	176.4225	12.069	2
983	856	930	0:SP1_SP2_SP3	C	N[6]	C	3:3:	2:2:2:	2:3:1:	N[6]-3:C-3:	C[6]-2:C[6]-2:C-2:	C-2:C-3:Br-1:	C(N[6]C[6]2)(CBrC)	N[6](C[6]C[6])2(CC)	C(CN[6])(CCC)(Br)	C(N[6]C[6]2)(CBrC)	N[6](C[6]C[6])2(CC){1|O<2>}	C(CN[6])(CCC)(Br)	110.0320	0.000	1	110.0320	0.000	1	110.0320	0.000	1	110.0320	0.000	1	110.4920	0.423	2	110.4920	0.423	2
983	856	930	0:SP1_SP2_SP3	C	N[6]	C	3:3:	2:2:2:	2:3:2:	N[6]-3:C-3:	C[6]-2:C[6]-2:C-2:	C-2:C-3:N-2:	C(N[6]C[6]2)(CCN)	N[6](C[6]C[6])2(CC)	C(CN[6])(CCC)(NN)	C(N[6]C[6]2)(CCN)	N[6](C[6]C[6])2(CC){1|O<2>}	C(CN[6])(CCC)(NN)	110.9520	0.000	1	110.9520	0.000	1	110.9520	0.000	1	110.9520	0.000	1	110.4920	0.423	2	110.4920	0.423	2
983	856	983	0:SP1_SP1_SP2	C	N[6]	C	3:2:	3:3:2:	2:1:	N[6]-3:C-2:	C[6,6a]-3:C[6,6a]-3:C-2:	C-2:H-1:	C(N[6]C[6,6a]2)(CH)	N[6](C[6,6a]C[6,6a]C[6a])2(CC)	C(CN[6])(H)	C(N[6]C[6,6a]2)(CH)	N[6](C[6,6a]C[6,6a]C[6a])2(CC){1|S<3>,2|H<1>,4|C<3>}	C(CN[6])(H)	178.8470	0.000	1	178.4105	0.381	2	178.4105	0.381	2	178.4105	0.381	2	177.7893	1.348	3	177.7893	1.348	3
983	856	983	0:SP1_SP1_SP2	C	N[6]	C	3:2:	3:3:2:	2:1:	N[6]-3:C-2:	C[6,6a]-3:C[6,6a]-3:C-2:	C-2:H-1:	C(N[6]C[6,6a]2)(CH)	N[6](C[6,6a]C[6,6a]C[6a])2(CC)	C(CN[6])(H)	C(N[6]C[6,6a]2)(CH)	N[6](C[6,6a]C[6,6a]C[6a])2(CC){1|S<4>,2|H<1>,4|C<3>}	C(CN[6])(H)	177.9740	0.000	1	178.4105	0.381	2	178.4105	0.381	2	178.4105	0.381	2	177.7893	1.348	3	177.7893	1.348	3
983	856	983	0:SP1_SP1_SP2	C	N[6]	C	3:2:	3:3:2:	2:4:	N[6]-3:C-2:	C[6,6a]-3:C[6,6a]-3:C-2:	C-2:C-4:	C(N[6]C[6,6a]2)(CC)	N[6](C[6,6a]C[6,6a]C[6a])2(CC)	C(CN[6])(CH3)	C(N[6]C[6,6a]2)(CC)	N[6](C[6,6a]C[6,6a]C[6a])2(CC){1|S<2>,2|H<1>,4|C<3>}	C(CN[6])(CH3)	176.5470	0.000	1	176.5470	0.000	1	176.5470	0.000	1	176.5470	0.000	1	177.7893	1.348	3	177.7893	1.348	3
983	856	983	0:SP1_SP1_SP3	C	N[6]	C	3:2:	2:2:2:	2:2:	N[6]-3:C-2:	C[6]-2:C[6]-2:C-2:	C-2:C-2:	C(N[6]C[6]2)(CC)	N[6](C[6]C[6])2(CC)	C(CN[6])(CC)	C(N[6]C[6]2)(CC)	N[6](C[6]C[6])2(CC){1|C<3>}	C(CN[6])(CC)	108.8390	0.000	1	108.8390	0.000	1	108.8390	0.000	1	108.8390	0.000	1	108.8390	0.000	1	108.8390	0.000	1
983	861	901	0:SP1_SP1_SP3	C	Se	N	4:1:	2:2:1:1:	2:	Se-4:N-1:	C-2:C-2:F-1:F-1:	C-2:	C(SeCFF)(N)	Se(CN)2(F)2	N(CSe)	C(SeCFF)(N)	Se(CN)2(F)2	N(CSe)	178.1679	1.216	8	178.1679	1.478	8	178.1679	1.478	8	178.1679	1.478	8	178.1679	1.478	8	178.1679	1.478	8
983	863	863	0:SP1_SP2_SP2	C	O	O	1:1:	2:	2:	O-1:O-1:	C-2:	C-2:	C(O)2	O(CO)	O(CO)	C(O)2	O(CO)	O(CO) 180.00		5.0	24	180.00	5.0	24	180.00	5.00	24	180        5.00		24	180.00	5.0	24	180.00 5.00	24
983	863	884	0:SP1_SP2_SPD7	C	O	I[5x3]	7:1:	2:	6:6:6:3:3:2:1:	I[5x3]-7:O-1:	C-2:	I[4x3]-6:I[4x3]-6:I[3x3]-6:C[3]-3:C[3]-3:C-2:S-1:	C(I[5x3]I[3x3]I[4x3]2C[3]2S)(O)	O(CI[5x3])	I[5x3](I[4x3]I[3x3]I[4x3]C[3]CC)2(I[3x3]I[4x3]2C3)(C[3]I[4x3]O)2(CO)(S)	C(I[5x3]I[3x3]I[4x3]2C[3]2S)(O)	O(CI[5x3])	I[5x3](I[4x3]I[3x3]I[4x3]C[3]CC)2(I[3x3]I[4x3]2C3)(C[3]I[4x3]O)2(CO)(S)	176.9810	0.000	1	176.9810	0.000	1	176.9810	0.000	1	176.9810	0.000	1	176.9810	0.000	1	176.9810	0.000	1
983	863	893	0:SP1_SP2_SP2	C	O	O	2:1:	2:	3:2:	O-2:O-1:	C-2:	C[6a]-3:C-2:	C(OC[6a])(O)	O(CO)	O(C[6a]C[6a]2)(CO)	C(OC[6a])(O)	O(CO)	O(C[6a]C[6a]2)(CO)	155.9700	0.000	1	155.9700	0.000	1	155.9700	0.000	1	155.9700	0.000	1	155.9700	0.000	1	155.9700	0.000	1
983	863	893	0:SP1_SP2_SP3	C	O	O	2:1:	2:	2:2:	O-2:O-1:	C-2:	C-2:C-2:	C(OC)(O)	O(CO)	O(CO)2	C(OC)(O)	O(CO)	O(CO)2	179.9990	0.000	1	179.9990	0.000	1	179.9990	0.000	1	179.9990	0.000	1	145.9677	1109.190	3	145.9677	1109.190	3
983	863	893	0:SP1_SP2_SP3	C	O	O	2:1:	2:	4:2:	O-2:O-1:	C-2:	C-4:C-2:	C(OC)(O)	O(CO)	O(CCHH)(CO)	C(OC)(O)	O(CO)	O(CCHH)(CO)	144.4630	0.000	1	144.4630	0.000	1	128.9520	481.182	2	128.9520	481.182	2	145.9677	1109.190	3	145.9677	1109.190	3
983	863	893	0:SP1_SP2_SP3	C	O	O	2:1:	2:	4:2:	O-2:O-1:	C-2:	C-4:C-2:	C(OC)(O)	O(CO)	O(CH3)(CO)	C(OC)(O)	O(CO)	O(CH3)(CO)	113.4410	0.000	1	113.4410	0.000	1	128.9520	481.182	2	128.9520	481.182	2	145.9677	1109.190	3	145.9677	1109.190	3
983	863	899	0:SP1_SP-NON_SP2	C	O	C	1:1:	2:	2:	C-1:O-1:	C-2:	C-2:	C(C)(O)	O(CC)	C(CO)	C(C)(O)	O(CC)	C(CO)	111.8307	16.171	9	111.8307	261.486	9	111.8307	261.486	9	111.8307	261.486	9	111.8307	261.486	9	111.8307	261.486	9
983	863	901	0:SP1_SP1_SP2	C	O	N	1:1:	2:	2:	N-1:O-1:	C-2:	C-2:	C(N)(O)	O(CN)	N(CO)	C(N)(O)	O(CN)	N(CO)	145.9605	35.582	8	145.9605	1266.053	8	145.9605	1266.053	8	145.9605	1266.053	8	145.9605	1266.053	8	145.9605	1266.053	8
983	863	930	0:SP1_SP2_SP2	C	O	C	3:1:	2:	2:1:1:	C-3:O-1:	C-2:	C-2:H-1:H-1:	C(CHH)(O)	O(CC)	C(CO)(H)2	C(CHH)(O)	O(CC)	C(CO)(H)2	127.1220	0.000	1	127.1220	0.000	1	127.1220	0.000	1	127.1220	0.000	1	165.0510	617.301	10	165.0510	617.301	10
983	863	930	0:SP1_SP2_SP2	C	O	C	3:1:	2:	3:4:2:	C-3:O-1:	C-2:	C-3:C-4:C-2:	C(CCC)(O)	O(CC)	C(CC[6a]2)(CCFF)(CO)	C(CCC)(O)	O(CC)	C(CC[6a]2)(CCFF)(CO)	109.9850	0.000	1	109.9850	0.000	1	109.9850	0.000	1	163.2098	885.644	5	165.0510	617.301	10	165.0510	617.301	10
983	863	930	0:SP1_SP2_SP2	C	O	C	3:1:	2:	3:4:2:	C-3:O-1:	C-2:	C-3:S-4:C-2:	C(CCS)(O)	O(CC)	C(CC[6a]C)(SC3)(CO)	C(CCS)(O)	O(CC)	C(CC[6a]C)(SC3)(CO)	176.6110	0.000	1	176.6110	0.000	1	176.6110	0.000	1	163.2098	885.644	5	165.0510	617.301	10	165.0510	617.301	10
983	863	930	0:SP1_SP2_SP2	C	O	C	3:1:	2:	3:4:2:	C-3:O-1:	C-2:	C-3:Si-4:C-2:	C(CSiC)(O)	O(CC)	C(CC[6]C)(SiC3)(CO)	C(CSiC)(O)	O(CC)	C(CC[6]C)(SiC3)(CO)	176.1000	0.759	2	176.1000	0.577	2	176.1000	0.577	2	163.2098	885.644	5	165.0510	617.301	10	165.0510	617.301	10
983	863	930	0:SP1_SP2_SP2	C	O	C	3:1:	2:	3:4:2:	C-3:O-1:	C-2:	C[6a]-3:Si-4:C-2:	C(CC[6a]Si)(O)	O(CC)	C(C[6a]C[5a,6a]C[6a])(SiC3)(CO)	C(CC[6a]Si)(O)	O(CC)	C(C[6a]C[5a,6a]C[6a])(SiC3)(CO)	177.2530	0.000	1	177.2530	0.000	1	177.2530	0.000	1	163.2098	885.644	5	165.0510	617.301	10	165.0510	617.301	10
983	863	930	0:SP1_SP2_SP2	C	O	C	3:1:	2:	4:3:2:	C-3:O-1:	C-2:	C[6]-4:C-3:C-2:	C(CC[6]C)(O)	O(CC)	C(C[6]O[6]2C)(CCO)(CO)	C(CC[6]C)(O)	O(CC)	C(C[6]O[6]2C)(CCO)(CO)	177.0880	0.000	1	177.0880	0.000	1	177.0880	0.000	1	176.3995	0.948	2	165.0510	617.301	10	165.0510	617.301	10
983	863	930	0:SP1_SP2_SP2	C	O	C	3:1:	2:	4:3:2:	C-3:O-1:	C-2:	Si-4:C-3:C-2:	C(CSiC)(O)	O(CC)	C(SiC3)(CSiC)(CO)	C(CSiC)(O)	O(CC)	C(SiC3)(CSiC)(CO)	175.7110	0.000	1	175.7110	0.000	1	175.7110	0.000	1	176.3995	0.948	2	165.0510	617.301	10	165.0510	617.301	10
983	863	930	0:SP1_SP2_SP2	C	O	C	3:1:	2:	4:4:2:	C-3:O-1:	C-2:	B-4:P-4:C-2:	C(CBP)(O)	O(CC)	C(BC[6a]3)(PC[6a]3)(CO)	C(CBP)(O)	O(CC)	C(BC[6a]3)(PC[6a]3)(CO)	177.7420	0.000	1	177.7420	0.000	1	177.7420	0.000	1	177.2700	0.446	2	165.0510	617.301	10	165.0510	617.301	10
983	863	930	0:SP1_SP2_SP2	C	O	C	3:1:	2:	4:4:2:	C-3:O-1:	C-2:	C[3]-4:Si-4:C-2:	C(CC[3]Si)(O)	O(CC)	C(C[3]C[3,5]C[6a]C[3])(SiC3)(CO)	C(CC[3]Si)(O)	O(CC)	C(C[3]C[3,5]C[6a]C[3])(SiC3)(CO)	176.7980	0.000	1	176.7980	0.000	1	176.7980	0.000	1	177.2700	0.446	2	165.0510	617.301	10	165.0510	617.301	10
983	863	936	0:SP1_SP2_SPD6	C	O	I[3x3]	6:1:	2:	6:6:7:2:2:2:	I[3x3]-6:O-1:	C-2:	I[4x3]-6:I[4x3]-6:I[5x3]-7:C-2:C-2:C-2:	C(I[3x3]I[4x3]2I[5x3]CC)(O)	O(CI[3x3])	I[3x3](I[4x3]I[4x3]I[5x3]C[3]CC)2(I[5x3]I[4x3]2C[3]2CS)(CO)3	C(I[3x3]I[4x3]2I[5x3]CC)(O)	O(CI[3x3])	I[3x3](I[4x3]I[4x3]I[5x3]C[3]CC)2(I[5x3]I[4x3]2C[3]2CS)(CO)3{2|O<1>}	176.7323	2.407	3	176.7323	5.796	3	176.7323	5.796	3	176.7323	5.796	3	176.7323	5.796	3	177.2039	3.109	7
983	863	936	0:SP1_SP2_SPD6	C	O	I[4x3]	6:1:	2:	7:6:6:3:2:2:	I[4x3]-6:O-1:	C-2:	I[5x3]-7:I[4x3]-6:I[3x3]-6:C[3]-3:C-2:C-2:	C(I[4x3]I[3x3]I[4x3]I[5x3]C[3]C)(O)	O(CI[4x3])	I[4x3](I[5x3]I[3x3]I[4x3]C[3]2CS)(I[4x3]I[3x3]I[5x3]C[3]CC)(I[3x3]I[4x3]I[5x3]C3)(C[3]I[5x3]O)(CO)2	C(I[4x3]I[3x3]I[4x3]I[5x3]C[3]C)(O)	O(CI[4x3])	I[4x3](I[5x3]I[3x3]I[4x3]C[3]2CS)(I[4x3]I[3x3]I[5x3]C[3]CC)(I[3x3]I[4x3]I[5x3]C3)(C[3]I[5x3]O)(CO)2{1|O<1>}	177.5575	1.402	4	177.5575	1.965	4	177.5575	1.965	4	177.5575	1.965	4	177.5575	1.965	4	177.2039	3.109	7
983	863	940	0:SP1_SP-NON_SP2	C	O	P	2:1:	2:	2:2:	P-2:O-1:	C-2:	C-2:C-2:	C(PC)(O)	O(CP)	P(CO)2	C(PC)(O)	O(CP)	P(CO)2	175.8970	0.000	1	175.8970	0.000	1	175.8970	0.000	1	175.8970	0.000	1	176.4795	2.308	6	176.4795	2.308	6
983	863	940	0:SP1_SP-NON_SP2	C	O	P	2:1:	2:	3:2:	P-2:O-1:	C-2:	C-3:C-2:	C(PC)(O)	O(CP)	P(CB[5a]N)(CO)	C(PC)(O)	O(CP)	P(CB[5a]N)(CO)	173.6160	0.000	1	173.6160	0.000	1	173.6160	0.000	1	173.6160	0.000	1	176.4795	2.308	6	176.4795	2.308	6
983	863	940	0:SP1_SP-NON_SP2	C	O	P	2:1:	2:	4:2:	P-2:O-1:	C-2:	Ga[5]-4:C-2:	C(PGa[5])(O)	O(CP)	P(Ga[5]C[5]N[5]2)(CO)	C(PGa[5])(O)	O(CP)	P(Ga[5]C[5]N[5]2)(CO)	177.3025	0.105	2	177.3025	0.011	2	177.3583	0.015	3	177.3583	0.015	3	176.4795	2.308	6	176.4795	2.308	6
983	863	940	0:SP1_SP-NON_SP2	C	O	P	2:1:	2:	4:2:	P-2:O-1:	C-2:	Ga[5]-4:C-2:	C(PGa[5])(O)	O(CP)	P(Ga[5]N[5]2N[6])(CO)	C(PGa[5])(O)	O(CP)	P(Ga[5]N[5]2N[6])(CO)	177.4700	0.000	1	177.4700	0.000	1	177.3583	0.015	3	177.3583	0.015	3	176.4795	2.308	6	176.4795	2.308	6
983	863	940	0:SP1_SP-NON_SP2	C	O	P	2:1:	2:	5:2:	P-2:O-1:	C-2:	Ga[5,6,6]-5:C-2:	C(PGa[5,6,6])(O)	O(CP)	P(Ga[5,6,6]N[5,6]2O[6]2)(CO)	C(PGa[5,6,6])(O)	O(CP)	P(Ga[5,6,6]N[5,6]2O[6]2)(CO)	177.2890	0.000	1	177.2890	0.000	1	177.2890	0.000	1	177.2890	0.000	1	176.4795	2.308	6	176.4795	2.308	6
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	2:1:	N-2:O-1:	C-2:	C-2:C-1:	C(NC)(O)	O(CN)	N(CO)(C)	C(NC)(O)	O(CN)	N(CO)(C)	112.3675	1.826	2	112.3675	3.336	2	112.3675	3.336	2	112.3675	3.336	2	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	2:2:	N-2:O-1:	C-2:	C-2:C-2:	C(NC)(O)	O(CN)	N(CO)2	C(NC)(O)	O(CN)	N(CO)2	133.6070	0.000	1	133.6070	0.000	1	133.6070	0.000	1	164.0344	290.284	5	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	2:2:	N-2:O-1:	C-2:	C-2:P-2:	C(NP)(O)	O(CN)	N(CO)(PN)	C(NP)(O)	O(CN)	N(CO)(PN)	173.3280	0.000	1	173.3280	0.000	1	173.3280	0.000	1	164.0344	290.284	5	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	2:2:	N-2:O-1:	C-2:	C-2:S-2:	C(NS)(O)	O(CN)	N(CO)(SC)	C(NS)(O)	O(CN)	N(CO)(SC)	171.0790	0.169	3	171.0790	0.029	3	171.0790	0.029	3	164.0344	290.284	5	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	3:2:	N-2:O-1:	C-2:	B[5a]-3:C-2:	C(NB[5a])(O)	O(CN)	N(B[5a]N[5a]2)(CO)	C(NB[5a])(O)	O(CN)	N(B[5a]N[5a]2)(CO)	176.8050	0.000	1	176.8050	0.000	1	176.8050	0.000	1	174.3814	2.877	8	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	3:2:	N-2:O-1:	C-2:	C[6a]-3:C-2:	C(NC[6a])(O)	O(CN)	N(C[6a]C[6a]2)(CO)	C(NC[6a])(O)	O(CN)	N(C[6a]C[6a]2)(CO)	171.9985	0.715	2	171.9985	0.511	2	171.9985	0.511	2	174.3814	2.877	8	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	3:2:	N-2:O-1:	C-2:	P-3:C-2:	C(NP)(O)	O(CN)	N(PCl2)(CO)	C(NP)(O)	O(CN)	N(PCl2)(CO)	174.5910	0.000	1	174.5910	0.000	1	174.6343	0.123	4	174.3814	2.877	8	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	3:2:	N-2:O-1:	C-2:	P-3:C-2:	C(NP)(O)	O(CN)	N(PClN)(CO)	C(NP)(O)	O(CN)	N(PClN)(CO)	174.4450	0.000	1	174.4450	0.000	1	174.6343	0.123	4	174.3814	2.877	8	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	3:2:	N-2:O-1:	C-2:	P-3:C-2:	C(NP)(O)	O(CN)	N(PNN)(CO)	C(NP)(O)	O(CN)	N(PNN)(CO)	174.7505	0.552	2	174.7505	0.305	2	174.6343	0.123	4	174.3814	2.877	8	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	3:2:	N-2:O-1:	C-2:	P[4]-3:C-2:	C(NP[4])(O)	O(CN)	N(P[4]N[4]2)(CO)	C(NP[4])(O)	O(CN)	N(P[4]N[4]2)(CO)	175.7120	0.000	1	175.7120	0.000	1	175.7120	0.000	1	174.3814	2.877	8	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	4:2:	N-2:O-1:	C-2:	B-4:C-2:	C(NB)(O)	O(CN)	N(BC[5]HH)(CO)	C(NB)(O)	O(CN)	N(BC[5]HH)(CO)	178.6610	0.000	1	178.6610	0.000	1	178.6610	0.000	1	165.0662	163.963	14	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	4:2:	N-2:O-1:	C-2:	C-4:C-2:	C(NC)(O)	O(CN)	N(CC[6a]CH)(CO)	C(NC)(O)	O(CN)	N(CC[6a]CH)(CO)	173.1990	0.000	1	173.1990	0.000	1	153.5955	142.633	6	165.0662	163.963	14	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	4:2:	N-2:O-1:	C-2:	C-4:C-2:	C(NC)(O)	O(CN)	N(CH3)(CO)	C(NC)(O)	O(CN)	N(CH3)(CO)	149.6748	7.937	5	149.6748	63.002	5	153.5955	142.633	6	165.0662	163.963	14	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	4:2:	N-2:O-1:	C-2:	C[5]-4:C-2:	C(NC[5])(O)	O(CN)	N(C[5]C[5,6a]C[5]H)(CO)	C(NC[5])(O)	O(CN)	N(C[5]C[5,6a]C[5]H)(CO)	172.5360	0.000	1	172.5360	0.000	1	172.5573	0.055	3	165.0662	163.963	14	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	4:2:	N-2:O-1:	C-2:	C[5]-4:C-2:	C(NC[5])(O)	O(CN)	N(C[5]C[5]2Fe)(CO)	C(NC[5])(O)	O(CN)	N(C[5]C[5]2Fe)(CO)	172.5680	0.331	2	172.5680	0.110	2	172.5573	0.055	3	165.0662	163.963	14	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	4:2:	N-2:O-1:	C-2:	C[6]-4:C-2:	C(NC[6])(O)	O(CN)	N(C[6]C[6]O[6]H)(CO)	C(NC[6])(O)	O(CN)	N(C[6]C[6]O[6]H)(CO)	170.9240	0.000	1	170.9240	0.000	1	170.9240	0.000	1	165.0662	163.963	14	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	4:2:	N-2:O-1:	C-2:	P-4:C-2:	C(NP)(O)	O(CN)	N(PFFO)(CO)	C(NP)(O)	O(CN)	N(PFFO)(CO)	174.1370	0.000	1	174.1370	0.000	1	174.1370	0.000	1	165.0662	163.963	14	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	4:2:	N-2:O-1:	C-2:	P[5,5]-4:C-2:	C(NP[5,5])(O)	O(CN)	N(P[5,5]C[5,5,6]2N)(CO)	C(NP[5,5])(O)	O(CN)	N(P[5,5]C[5,5,6]2N)(CO)	173.7510	0.000	1	173.7510	0.000	1	173.7510	0.000	1	165.0662	163.963	14	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	4:2:	N-2:O-1:	C-2:	P[5]-4:C-2:	C(NP[5])(O)	O(CN)	N(P[5]C[5]2N)(CO)	C(NP[5])(O)	O(CN)	N(P[5]C[5]2N)(CO)	174.2090	0.000	1	174.2090	0.000	1	174.2090	0.000	1	165.0662	163.963	14	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	5:2:	N-2:O-1:	C-2:	Nb-5:C-2:	C(NNb)(O)	O(CN)	N(NbN3O)(CO)	C(NNb)(O)	O(CN)	N(NbN3O)(CO)	178.9430	0.000	1	178.9430	0.000	1	178.9430	0.000	1	178.3107	0.334	3	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	5:2:	N-2:O-1:	C-2:	Si[4]-5:C-2:	C(NSi[4])(O)	O(CN)	N(Si[4]N[4,6]C[6a]N[6]S[4])(CO)	C(NSi[4])(O)	O(CN)	N(Si[4]N[4,6]C[6a]N[6]S[4])(CO)	178.1790	0.000	1	178.1790	0.000	1	178.1790	0.000	1	178.3107	0.334	3	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	5:2:	N-2:O-1:	C-2:	Si[5,5]-5:C-2:	C(NSi[5,5])(O)	O(CN)	N(Si[5,5]N[5,5]N[5,6]C[6a]S[5])(CO)	C(NSi[5,5])(O)	O(CN)	N(Si[5,5]N[5,5]N[5,6]C[6a]S[5])(CO)	177.8100	0.000	1	177.8100	0.000	1	177.8100	0.000	1	178.3107	0.334	3	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	6:2:	N-2:O-1:	C-2:	Si-6:C-2:	C(NSi)(O)	O(CN)	N(SiN5)(CO)	C(NSi)(O)	O(CN)	N(SiN5)(CO)	177.5910	0.609	3	177.5910	0.370	3	177.5910	0.370	3	177.6552	0.309	13	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	6:2:	N-2:O-1:	C-2:	Si[4,4]-6:C-2:	C(NSi[4,4])(O)	O(CN)	N(Si[4,4]N[4]4N)(CO)	C(NSi[4,4])(O)	O(CN)	N(Si[4,4]N[4]4N)(CO)	177.5980	0.000	1	177.5980	0.000	1	177.5980	0.000	1	177.6552	0.309	13	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	6:2:	N-2:O-1:	C-2:	Si[4,5]-6:C-2:	C(NSi[4,5])(O)	O(CN)	N(Si[4,5]N[5,6]N[4]2O[5]N)(CO)	C(NSi[4,5])(O)	O(CN)	N(Si[4,5]N[5,6]N[4]2O[5]N)(CO)	177.2735	0.818	2	177.2735	0.669	2	177.2735	0.669	2	177.6552	0.309	13	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	6:2:	N-2:O-1:	C-2:	Si[5]-6:C-2:	C(NSi[5])(O)	O(CN)	N(Si[5]N[5,6]2N3)(CO)	C(NSi[5])(O)	O(CN)	N(Si[5]N[5,6]2N3)(CO)	177.7767	0.737	4	177.7767	0.543	4	177.7767	0.543	4	177.6552	0.309	13	168.7852	262.237	45	168.7852	262.237	45
983	863	941	0:SP1_SP2_SP2	C	O	N	2:1:	2:	6:2:	N-2:O-1:	C-2:	Si[6,6]-6:C-2:	C(NSi[6,6])(O)	O(CN)	N(Si[6,6]N[6]2O[6]2N)(CO)	C(NSi[6,6])(O)	O(CN)	N(Si[6,6]N[6]2O[6]2N)(CO)	177.8310	0.325	3	177.8310	0.106	3	177.8310	0.106	3	177.6552	0.309	13	168.7852	262.237	45	168.7852	262.237	45
983	863	951	0:SP1_SP-NON_SP2	C	O	H	1:1:	2:	2:	H-1:O-1:	C-2:	C-2:	C(H)(O)	O(CH)	H(CO)	C(H)(O)	O(CH)	H(CO)	118.0365	9.171	4	118.0365	84.113	4	118.0365	84.113	4	118.0365	84.113	4	118.0365	84.113	4	118.0365	84.113	4
983	863	956	0:SP1_SP2_SP2	C	O	N	3:1:	2:	4:4:2:	N-3:O-1:	C-2:	C-4:C-4:C-2:	C(NCC)(O)	O(CN)	N(CCHH)2(CO)	C(NCC)(O)	O(CN)	N(CCHH)2(CO)	121.6860	0.000	1	121.6860	0.000	1	123.5194	45.158	23	123.5194	45.158	23	123.5194	45.158	23	123.5194	45.158	23
983	863	956	0:SP1_SP2_SP2	C	O	N	3:1:	2:	4:4:2:	N-3:O-1:	C-2:	C-4:C-4:C-2:	C(NCC)(O)	O(CN)	N(CH3)2(CO)	C(NCC)(O)	O(CN)	N(CH3)2(CO)	123.6027	6.866	22	123.6027	47.141	22	123.5194	45.158	23	123.5194	45.158	23	123.5194	45.158	23	123.5194	45.158	23
983	863	956	0:SP1_SP2_SP3	C	O	N	3:1:	2:	2:1:1:	N-3:O-1:	C-2:	C-2:C-1:C-1:	C(NCC)(O)	O(CN)	N(CO)(C)2	C(NCC)(O)	O(CN)	N(CO)(C)2	117.2526	9.415	5	117.2526	88.651	5	117.2526	88.651	5	117.2526	88.651	5	120.0551	48.179	11	120.0551	48.179	11
983	863	956	0:SP1_SP2_SP3	C	O	N	3:1:	2:	4:4:2:	N-3:O-1:	C-2:	C-4:C-4:C-2:	C(NCC)(O)	O(CN)	N(CH3)2(CO)	C(NCC)(O)	O(CN)	N(CH3)2(CO)	122.3905	3.322	6	122.3905	11.038	6	122.3905	11.038	6	122.3905	11.038	6	120.0551	48.179	11	120.0551	48.179	11
983	863	983	0:SP1_SP1_SP2	C	O	C	2:1:	2:	2:1:	C-2:O-1:	C-2:	C-2:H-1:	C(CH)(O)	O(CC)	C(CO)(H)	C(CH)(O)	O(CC)	C(CO)(H)	162.1390	0.000	1	162.1390	0.000	1	162.1390	0.000	1	115.8658	369.513	12	122.5854	840.884	25	122.5854	840.884	25
983	863	983	0:SP1_SP1_SP2	C	O	C	2:1:	2:	2:1:	C-2:O-1:	C-2:	C-2:N-1:	C(CN)(O)	O(CC)	C(CO)(N)	C(CN)(O)	O(CC)	C(CO)(N)	127.9510	0.000	1	127.9510	0.000	1	127.9510	0.000	1	115.8658	369.513	12	122.5854	840.884	25	122.5854	840.884	25
983	863	983	0:SP1_SP1_SP2	C	O	C	2:1:	2:	2:1:	C-2:O-1:	C-2:	C-2:O-1:	C(CO)(O)	O(CC)	C(CO)(O)	C(CO)(O)	O(CC)	C(CO)(O)	110.0300	12.635	10	110.0300	159.647	10	110.0300	159.647	10	115.8658	369.513	12	122.5854	840.884	25	122.5854	840.884	25
983	863	983	0:SP1_SP1_SP2	C	O	C	2:1:	2:	2:2:	C-2:O-1:	C-2:	C-2:C-2:	C(CC)(O)	O(CC)	C(CC)(CO)	C(CC)(O)	O(CC)	C(CC)(CO)	118.6244	12.213	5	118.6244	149.166	5	117.9182	122.325	6	112.9216	276.696	7	122.5854	840.884	25	122.5854	840.884	25
983	863	983	0:SP1_SP1_SP2	C	O	C	2:1:	2:	2:2:	C-2:O-1:	C-2:	C-2:C-2:	C(CC)(O)	O(CC)	C(CO)2	C(CC)(O)	O(CC)	C(CO)2	114.3870	0.000	1	114.3870	0.000	1	117.9182	122.325	6	112.9216	276.696	7	122.5854	840.884	25	122.5854	840.884	25
983	863	983	0:SP1_SP1_SP2	C	O	C	2:1:	2:	2:2:	C-2:O-1:	C-2:	C-2:O-2:	C(CO)(O)	O(CC)	C(CO)(OO)	C(CO)(O)	O(CC)	C(CO)(OO)	82.9424	0.000	1	82.9424	0.000	1	82.9424	0.000	1	112.9216	276.696	7	122.5854	840.884	25	122.5854	840.884	25
983	863	983	0:SP1_SP1_SP2	C	O	C	2:1:	2:	3:2:	C-2:O-1:	C-2:	C[5]-3:C-2:	C(CC[5])(O)	O(CC)	C(C[5]C[5]N[5])(CO)	C(CC[5])(O)	O(CC)	C(C[5]C[5]N[5])(CO)	109.9620	0.000	1	109.9620	0.000	1	109.9620	0.000	1	92.5559	605.941	2	122.5854	840.884	25	122.5854	840.884	25
983	863	983	0:SP1_SP1_SP2	C	O	C	2:1:	2:	3:2:	C-2:O-1:	C-2:	C[6a]-3:C-2:	C(CC[6a])(O)	O(CC)	C(C[6a]C[6a]2)(CO)	C(CC[6a])(O)	O(CC)	C(C[6a]C[6a]2)(CO)	75.1499	0.000	1	75.1499	0.000	1	75.1499	0.000	1	92.5559	605.941	2	122.5854	840.884	25	122.5854	840.884	25
983	863	983	0:SP1_SP1_SP2	C	O	C	2:1:	2:	4:2:	C-2:O-1:	C-2:	P-4:C-2:	C(CP)(O)	O(CC)	C(PC[6]3)(CO)	C(CP)(O)	O(CC)	C(PC[6]3)(CO)	174.6785	0.084	2	174.6785	0.007	2	174.6703	0.012	4	174.6703	0.012	4	122.5854	840.884	25	122.5854	840.884	25
983	863	983	0:SP1_SP1_SP2	C	O	C	2:1:	2:	4:2:	C-2:O-1:	C-2:	P-4:C-2:	C(CP)(O)	O(CC)	C(PC[6a]3)(CO)	C(CP)(O)	O(CC)	C(PC[6a]3)(CO)	174.6620	0.165	2	174.6620	0.027	2	174.6703	0.012	4	174.6703	0.012	4	122.5854	840.884	25	122.5854	840.884	25
983	874	901	0:SP1_SP1_SP3	C	B[6]	N	4:1:	3:3:2:1:	2:	B[6]-4:N-1:	N[5a,6]-3:N[5a,6]-3:C-2:F-1:	C-2:	C(B[6]N[5a,6]2F)(N)	B[6](N[5a,6]C[5a,6]C[5a])2(CN)(F)	N(CB[6])	C(B[6]N[5a,6]2F)(N)	B[6](N[5a,6]C[5a,6]C[5a])2(CN)(F){1|N<2>,6|C<3>}	N(CB[6])	177.0400	0.000	1	177.0400	0.000	1	177.0400	0.000	1	177.0400	0.000	1	174.4300	6.156	3	174.4300	6.156	3
983	874	901	0:SP1_SP1_SP3	C	B[6]	N	4:1:	3:3:2:2:	2:	B[6]-4:N-1:	N[5a,6]-3:N[5,6]-3:C-2:C-2:	C-2:	C(B[6]N[5a,6]N[5,6]C)(N)	B[6](N[5a,6]C[5a,6,6a]C[5a,6a])(N[5,6]C[5,6a]C[5,6])(CN)2	N(CB[6])	C(B[6]N[5a,6]N[5,6]C)(N)	B[6](N[5a,6]C[5a,6,6a]C[5a,6a])(N[5,6]C[5,6a]C[5,6])(CN)2{1|S<2>,6|C<3>}	N(CB[6])	173.1250	1.447	2	173.1250	2.093	2	173.1250	2.093	2	173.1250	2.093	2	174.4300	6.156	3	174.4300	6.156	3
983	874	941	0:SP1_SP2_SP3	C	B[6,6]	N	4:2:	4:4:3:2:	2:4:	B[6,6]-4:N-2:	C[6,6]-4:C[6,6]-4:C[6a]-3:C-2:	C-2:C-4:	C(B[6,6]C[6,6]2C[6a])(NC)	B[6,6](C[6,6]C[6]2H)2(C[6a]C[6a]2)(CN)	N(CB[6,6])(CC3)	C(B[6,6]C[6,6]2C[6a])(NC)	B[6,6](C[6,6]C[6]2H)2(C[6a]C[6a]2)(CN){2|C<3>,2|C<4>,2|F<1>,8|H<1>}	N(CB[6,6])(CC3)	176.1050	0.000	1	176.1050	0.000	1	176.1050	0.000	1	176.1050	0.000	1	176.1050	0.000	1	176.1050	0.000	1
983	874	983	0:SP1_SP1_SP3	C	B[3x6]	C	4:2:	3:3:3:2:	2:2:	B[3x6]-4:C-2:	N[5a,6,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:C-2:	C-2:C-2:	C(B[3x6]N[5a,6,6]3)(CC)	B[3x6](N[5a,6,6]C[5a,6]2)3(CC)	C(CB[3x6])(CC)	C(B[3x6]N[5a,6,6]3)(CC)	B[3x6](N[5a,6,6]C[5a,6]2)3(CC){3|N<2>,6|C<3>}	C(CB[3x6])(CC)	173.2250	0.000	1	173.2250	0.000	1	173.2250	0.000	1	173.2250	0.000	1	173.9075	8.635	6	174.0546	7.085	14
983	874	983	0:SP1_SP1_SP3	C	B[3x6]	C	4:2:	3:3:3:2:	2:3:	B[3x6]-4:C-2:	N[5a,6,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:C-2:	C-2:C-3:	C(B[3x6]N[5a,6,6]3)(CC)	B[3x6](N[5a,6,6]C[5a,6]2)3(CC)	C(CB[3x6])(CCC)	C(B[3x6]N[5a,6,6]3)(CC)	B[3x6](N[5a,6,6]C[5a,6]2)3(CC){3|N<2>,6|C<3>}	C(CB[3x6])(CCC)	171.5545	0.771	2	171.5545	0.595	2	171.5545	0.595	2	171.5545	0.595	2	173.9075	8.635	6	174.0546	7.085	14
983	874	983	0:SP1_SP1_SP3	C	B[3x6]	C	4:2:	3:3:3:2:	3:2:	B[3x6]-4:C-2:	N[5a,6,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:C-2:	C[6a]-3:C-2:	C(B[3x6]N[5a,6,6]3)(CC[6a])	B[3x6](N[5a,6,6]C[5a,6]2)3(CC)	C(C[6a]C[6a]2)(CB[3x6])	C(B[3x6]N[5a,6,6]3)(CC[6a])	B[3x6](N[5a,6,6]C[5a,6]2)3(CC){3|N<2>,6|C<3>}	C(C[6a]C[6a]2)(CB[3x6])	174.9505	4.238	2	174.9505	17.958	2	174.9505	17.958	2	174.9505	17.958	2	173.9075	8.635	6	174.0546	7.085	14
983	874	983	0:SP1_SP1_SP3	C	B[3x6]	C	4:2:	3:3:3:2:	4:2:	B[3x6]-4:C-2:	N[5a,6,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:C-2:	C[5]-4:C-2:	C(B[3x6]N[5a,6,6]3)(CC[5])	B[3x6](N[5a,6,6]C[5a,6]2)3(CC)	C(C[5]C[5]2Fe)(CB[3x6])	C(B[3x6]N[5a,6,6]3)(CC[5])	B[3x6](N[5a,6,6]C[5a,6]2)3(CC){3|N<2>,6|C<3>}	C(C[5]C[5]2Fe)(CB[3x6])	177.2100	0.000	1	177.2100	0.000	1	177.2100	0.000	1	177.2100	0.000	1	173.9075	8.635	6	174.0546	7.085	14
983	874	983	0:SP1_SP1_SP3	C	B[6]	C	4:2:	3:3:2:2:	2:4:	B[6]-4:C-2:	N[5a,6]-3:N[5a,6]-3:C-2:C-2:	C-2:Si-4:	C(B[6]N[5a,6]2C)(CSi)	B[6](N[5a,6]C[5a,6]C[5a])2(CC)2	C(CB[6])(SiC3)	C(B[6]N[5a,6]2C)(CSi)	B[6](N[5a,6]C[5a,6]C[5a])2(CC)2{1|N<2>,6|C<3>}	C(CB[6])(SiC3)	173.3410	0.037	2	173.3410	0.001	2	173.3410	0.001	2	173.3410	0.001	2	174.1649	6.958	8	174.0546	7.085	14
983	874	983	0:SP1_SP1_SP3	C	B[6]	C	4:2:	3:3:2:2:	3:2:	B[6]-4:C-2:	N[5a,6]-3:N[5a,6]-3:C-2:C-2:	C[6a]-3:C-2:	C(B[6]N[5a,6]2C)(CC[6a])	B[6](N[5a,6]C[5a,6]C[5a])2(CC)2	C(C[6a]C[6a]2)(CB[6])	C(B[6]N[5a,6]2C)(CC[6a])	B[6](N[5a,6]C[5a,6]C[5a])2(CC)2{2|C<4>,5|C<3>}	C(C[6a]C[6a]2)(CB[6])	175.3953	2.511	4	174.4395	9.378	6	174.4395	9.378	6	174.4395	9.378	6	174.1649	6.958	8	174.0546	7.085	14
983	874	983	0:SP1_SP1_SP3	C	B[6]	C	4:2:	3:3:2:2:	3:2:	B[6]-4:C-2:	N[5a,6]-3:N[5a,6]-3:C-2:C-2:	C[6a]-3:C-2:	C(B[6]N[5a,6]2C)(CC[6a])	B[6](N[5a,6]C[5a,6]C[5a])2(CC)2	C(C[6a]C[6a]2)(CB[6])	C(B[6]N[5a,6]2C)(CC[6a])	B[6](N[5a,6]C[5a,6]C[5a])2(CC)2{7|C<3>}	C(C[6a]C[6a]2)(CB[6])	172.5280	4.125	2	174.4395	9.378	6	174.4395	9.378	6	174.4395	9.378	6	174.1649	6.958	8	174.0546	7.085	14