930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	2:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]N[5a]S[5a])(NN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHN)	N(CC[5a]H)(NC[6a]2)	C(C[5a]N[5a]S[5a])(NN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N(CC[5a]H)(NC[6a]2)	117.5540	0.000	1	117.5540	0.000	1	117.5540	0.000	1	117.5540	0.000	1	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:1:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:N-1:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHN)	N(CC[5a]H)(N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N(CC[5a]H)(N)	116.8300	0.205	2	116.8300	0.042	2	116.8300	0.042	2	116.9779	4.995	10	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:1:	C[5a]-3:N-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a,6]N[5a])(NH)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	N(CC[5a]O)(H)	C(C[5a]C[5a,6]N[5a])(NH)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){1|H<1>,2|C<4>}	N(CC[5a]O)(H)	118.3240	0.176	4	118.1957	0.058	6	118.1957	0.058	6	116.9779	4.995	10	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:1:	C[5a]-3:N-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a,6]N[5a])(NH)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	N(CC[5a]O)(H)	C(C[5a]C[5a,6]N[5a])(NH)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){2|C<4>,2|H<1>}	N(CC[5a]O)(H)	117.9390	0.000	2	118.1957	0.058	6	118.1957	0.058	6	116.9779	4.995	10	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:1:	C[5a]-3:N-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a,6a]N[5a])(NH)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO)	N(CC[5a]O)(H)	C(C[5a]C[5a,6a]N[5a])(NH)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO){1|C<3>,1|H<1>,1|N<2>}	N(CC[5a]O)(H)	115.8290	0.000	1	115.8290	0.000	1	115.8290	0.000	1	116.9779	4.995	10	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:1:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:O-1:	C(C[5a]C[5a]N[5a])(NO)(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNO)	N(CC[5a]O)(O)	C(C[5a]C[5a]N[5a])(NO)(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNO)	N(CC[5a]O)(O)	111.1160	0.000	1	111.1160	0.000	1	111.1160	0.000	1	116.9779	4.995	10	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:Cl-1:	C[5a,5a]-3:S[5a]-2:C-3:	C-3:S-2:	C(C[5a]C[5a,5a]S[5a])(NS)(Cl)	C[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])(CClN)	N(CC[5a]Cl)(SS)	C(C[5a]C[5a,5a]S[5a])(NS)(Cl)	C[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])(CClN){1|C<4>,1|N<2>,1|N<3>}	N(CC[5a]Cl)(SS)	120.8650	0.382	3	120.8650	0.146	3	120.8650	0.146	3	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:Cl-1:	C[5a]-3:N[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]N[5a])(NO)(Cl)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CClN)	N(CC[5a]Cl)(OH)	C(C[5a]C[5a]N[5a])(NO)(Cl)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CClN)	N(CC[5a]Cl)(OH)	116.0785	0.738	2	116.0785	0.544	2	116.0785	0.544	2	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a,6]-3:O[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a,6]O[5a])(NO)(H)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])(CHN)	N(CC[5a]H)(OH)	C(C[5a]C[5a,6]O[5a])(NO)(H)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])(CHN){2|C<4>,2|H<1>}	N(CC[5a]H)(OH)	118.1200	0.000	1	118.1200	0.000	1	118.1200	0.000	1	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:N-2:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN)	N(CC[5a]H)(NC)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N(CC[5a]H)(NC)	123.2550	0.000	1	123.2550	0.000	1	123.2550	0.000	1	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-2:	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(CC[5a]H)(NC)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(NC)	123.0980	0.000	1	123.0980	0.000	1	123.0980	0.000	1	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]O[5a])(NO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(CC[5a]H)(OC)	C(C[5a]C[5a]O[5a])(NO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(OC)	122.3440	0.000	1	122.3440	0.000	1	124.8903	12.768	4	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]O[5a])(NO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(CC[5a]H)(OH)	C(C[5a]C[5a]O[5a])(NO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|Cl<1>,1|H<1>}	N(CC[5a]H)(OH)	128.1560	0.000	1	125.7390	14.830	3	124.8903	12.768	4	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]O[5a])(NO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(CC[5a]H)(OH)	C(C[5a]C[5a]O[5a])(NO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	N(CC[5a]H)(OH)	124.5305	4.571	2	125.7390	14.830	3	124.8903	12.768	4	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-2:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[5a]H)(NC)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Br<1>,1|H<1>}	N(CC[5a]H)(NC)	121.2770	1.127	4	121.5075	0.835	11	121.6403	0.971	12	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-2:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[5a]H)(NC)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(NC)	121.6391	0.838	7	121.5075	0.835	11	121.6403	0.971	12	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-2:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[5a]H)(NC[5])	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(NC[5])	123.1020	0.000	1	123.1020	0.000	1	121.6403	0.971	12	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN)	N(CC[5a]H)(OH)	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(OH)	129.0960	0.000	1	129.0960	0.000	1	124.8203	37.765	3	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CHN)	N(CC[5a]H)(OC)	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CHN){1|Cl<1>}	N(CC[5a]H)(OC)	127.5870	0.000	1	127.5870	0.000	1	124.8203	37.765	3	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CHN)	N(CC[5a]H)(OC)	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CHN)	N(CC[5a]H)(OC)	117.7780	0.000	1	117.7780	0.000	1	124.8203	37.765	3	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:N-2:	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN)	N(CC[5a]H)(NC)	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(NC)	120.2265	1.664	2	120.2265	2.768	2	120.2265	2.768	2	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:O-2:	C(C[5a]N[5a]2)(NO)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN)	N(CC[5a]H)(OC)	C(C[5a]N[5a]2)(NO)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN){1|H<1>,1|N<3>}	N(CC[5a]H)(OC)	121.6747	2.458	3	121.6747	6.042	3	121.6747	6.042	3	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-2:	C(C[5a]C[5a]S[5a])(NN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[5a]O)(NC)	C(C[5a]C[5a]S[5a])(NN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NC)	118.5315	3.386	2	118.5315	11.467	2	116.1967	22.088	3	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:2:	C[5a]-3:N-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-2:	C(C[5a]C[5a]S[5a])(NN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[5a]O)(NN)	C(C[5a]C[5a]S[5a])(NN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NN)	111.5270	0.000	1	111.5270	0.000	1	116.1967	22.088	3	121.3428	12.576	35	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6]-3:S[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a,6]S[5a])(NC[5a])(H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHN)	N(C[5a]C[5a]S[5a])(CC[5a]H)	C(C[5a]C[5a,6]S[5a])(NC[5a])(H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHN){1|C<4>,1|H<1>,1|O<2>}	N(C[5a]C[5a]S[5a])(CC[5a]H)	119.2520	0.000	1	119.2520	0.000	1	119.2520	0.000	1	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(NCH)	120.2310	0.000	1	120.2310	0.000	1	120.4490	0.091	3	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN)	N(CC[5a]H)(NC[6a]C)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N(CC[5a]H)(NC[6a]C)	120.7940	0.000	1	120.7940	0.000	1	120.4490	0.091	3	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN)	N(CC[5a]H)(NC[6a]H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN){1|C<3>}	N(CC[5a]H)(NC[6a]H)	120.3220	0.000	1	120.3220	0.000	1	120.4490	0.091	3	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CHN){1|H<1>,3|C<3>}	N(C[6a]C[6a]2)(CC[5a]H)	121.8160	0.000	1	121.8160	0.000	1	121.8160	0.000	1	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:	C(C[5a]C[5a]O[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(CC[5a]H)(CCC)	C(C[5a]C[5a]O[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(CCC)	122.2950	0.000	1	122.2950	0.000	1	122.2950	0.000	1	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CHN)	N(CC[5a]H)(NCC)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CHN){2|C<3>}	N(CC[5a]H)(NCC)	119.2010	0.000	1	119.2010	0.000	1	120.5793	3.351	51	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N(CC[5a]H)(NCH)	121.6702	1.986	8	120.6297	3.484	48	120.5793	3.351	51	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	N(CC[5a]H)(NCH)	118.8341	1.313	18	120.6297	3.484	48	120.5793	3.351	51	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(NCH)	121.7205	0.816	22	120.6297	3.484	48	120.5793	3.351	51	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(CC[5a]H)(NC[6a]2)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<3>,1|H<1>}	N(CC[5a]H)(NC[6a]2)	120.8340	0.000	1	120.8340	0.000	1	120.5793	3.351	51	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(CC[5a]H)(NC[6a]H)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<3>,1|H<1>}	N(CC[5a]H)(NC[6a]H)	119.2810	0.000	1	119.2810	0.000	1	120.5793	3.351	51	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(C[5a]C[5a]2)(CC[5a]H)	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(CC[5a]H)	122.4080	0.000	1	120.5185	7.140	2	122.7877	3.186	9	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(C[5a]C[5a]2)(CC[5a]H)	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	N(C[5a]C[5a]2)(CC[5a]H)	118.6290	0.000	1	120.5185	7.140	2	122.7877	3.186	9	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(C[5a]C[5a]N[5a])(CC[5a]H)	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	N(C[5a]C[5a]N[5a])(CC[5a]H)	123.6810	0.356	2	123.6810	0.127	2	122.7877	3.186	9	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(C[5a]C[5a]S[5a])(CC[5a]H)	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	N(C[5a]C[5a]S[5a])(CC[5a]H)	123.3380	1.097	5	123.3380	1.203	5	122.7877	3.186	9	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]O[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]O[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)	122.8154	2.589	7	123.3635	4.761	11	123.3635	4.761	11	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]O[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]O[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)	124.3225	0.732	4	123.3635	4.761	11	123.3635	4.761	11	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	N[5]-3:C-3:	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(N[5]C[5,6]C[5])(CC[5a]H)	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	N(N[5]C[5,6]C[5])(CC[5a]H)	118.6860	0.000	1	118.6860	0.000	1	120.0438	1.517	33	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	N[5]-3:C-3:	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(N[5]C[5]2)(CC[5a]H)	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<3>,1|H<1>}	N(N[5]C[5]2)(CC[5a]H)	121.2230	0.000	1	120.0862	1.505	32	120.0438	1.517	33	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	N[5]-3:C-3:	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(N[5]C[5]2)(CC[5a]H)	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	N(N[5]C[5]2)(CC[5a]H)	119.6404	1.005	19	120.0862	1.505	32	120.0438	1.517	33	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	N[5]-3:C-3:	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(N[5]C[5]2)(CC[5a]H)	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	N(N[5]C[5]2)(CC[5a]H)	120.6973	1.311	12	120.0862	1.505	32	120.0438	1.517	33	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	N[5a]-3:C-3:	C(C[5a]C[5a]O[5a])(NN[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(N[5a]C[5a]2)(CC[5a]H)	C(C[5a]C[5a]O[5a])(NN[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	N(N[5a]C[5a]2)(CC[5a]H)	121.9895	0.429	2	121.9895	0.184	2	121.8523	0.149	3	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	N[5a]-3:C-3:	C(C[5a]C[5a]O[5a])(NN[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(N[5a]C[5a]N[5a])(CC[5a]H)	C(C[5a]C[5a]O[5a])(NN[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	N(N[5a]C[5a]N[5a])(CC[5a]H)	121.5780	0.000	1	121.5780	0.000	1	121.8523	0.149	3	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[5a]H)(NCC)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(NCC)	119.8320	0.000	1	119.8320	0.000	1	120.5850	1.369	32	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Br<1>,1|H<1>}	N(CC[5a]H)(NCH)	118.1350	0.000	1	120.8803	1.549	18	120.5850	1.369	32	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N(CC[5a]H)(NCH)	122.4865	0.968	2	120.8803	1.549	18	120.5850	1.369	32	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(NCH)	120.8492	0.952	15	120.8803	1.549	18	120.5850	1.369	32	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[5a]H)(NC[6a]2)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(NC[6a]2)	120.3225	0.030	2	120.3225	0.001	2	120.5850	1.369	32	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[5a]H)(NC[6a]C)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(NC[6a]C)	120.2650	0.000	1	120.2650	0.000	1	120.5850	1.369	32	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[5a]H)(NC[6a]H)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	N(CC[5a]H)(NC[6a]H)	119.8820	1.207	5	120.1832	1.534	9	120.5850	1.369	32	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[5a]H)(NC[6a]H)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N(CC[5a]H)(NC[6a]H)	121.8800	0.000	1	120.1832	1.534	9	120.5850	1.369	32	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[5a]H)(NC[6a]H)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(NC[6a]H)	120.1197	1.245	3	120.1832	1.534	9	120.5850	1.369	32	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[5a]H)(NHS)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(NHS)	120.4820	0.000	1	120.4820	0.000	1	120.5850	1.369	32	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[5a]C[5a]2)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Br<1>,1|H<1>}	N(C[5a]C[5a]2)(CC[5a]H)	122.4490	0.000	1	122.5097	0.144	4	122.1917	1.067	19	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[5a]C[5a]2)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(CC[5a]H)	122.9690	0.000	1	122.5097	0.144	4	122.1917	1.067	19	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[5a]C[5a]2)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Cl<1>,1|H<1>}	N(C[5a]C[5a]2)(CC[5a]H)	122.5730	0.000	1	122.5097	0.144	4	122.1917	1.067	19	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[5a]C[5a]2)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(C[5a]C[5a]2)(CC[5a]H)	122.0480	0.000	1	122.5097	0.144	4	122.1917	1.067	19	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[5a]C[5a]N[5a])(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(C[5a]C[5a]N[5a])(CC[5a]H)	122.4510	0.000	1	122.4510	0.000	1	122.1917	1.067	19	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[5a]C[5a]S[5a])(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	N(C[5a]C[5a]S[5a])(CC[5a]H)	121.2100	0.281	2	122.4287	0.822	7	122.1917	1.067	19	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[5a]C[5a]S[5a])(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(C[5a]C[5a]S[5a])(CC[5a]H)	122.9162	0.417	5	122.4287	0.822	7	122.1917	1.067	19	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[5a]N[5a,6a]C[5a])(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(C[5a]N[5a,6a]C[5a])(CC[5a]H)	121.4680	0.345	2	121.4680	0.119	2	122.1917	1.067	19	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[5a]N[5a]2)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N(C[5a]N[5a]2)(CC[5a]H)	124.1860	0.000	1	124.1860	0.000	1	122.1917	1.067	19	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[5a]N[5a]S[5a])(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Br<1>,1|H<1>}	N(C[5a]N[5a]S[5a])(CC[5a]H)	122.2260	0.000	1	121.2572	1.447	4	122.1917	1.067	19	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[5a]N[5a]S[5a])(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Cl<1>,1|H<1>}	N(C[5a]N[5a]S[5a])(CC[5a]H)	122.2420	0.000	1	121.2572	1.447	4	122.1917	1.067	19	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[5a]N[5a]S[5a])(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(C[5a]N[5a]S[5a])(CC[5a]H)	120.2805	0.723	2	121.2572	1.447	4	122.1917	1.067	19	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]H)	123.0490	0.000	1	123.0490	0.000	1	122.1545	1.038	35	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[6a]C[6a,6a]C[6a])(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[5a]H)	122.7960	0.352	4	122.7960	0.124	4	122.1545	1.038	35	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<2>,1|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)	122.2640	0.000	1	122.0392	1.106	30	122.1545	1.038	35	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)	121.5240	1.063	4	122.0392	1.106	30	122.1545	1.038	35	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)	122.8680	0.975	3	122.0392	1.106	30	122.1545	1.038	35	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|H<1>,1|N<3>}	N(C[6a]C[6a]2)(CC[5a]H)	121.6537	0.859	10	122.0392	1.106	30	122.1545	1.038	35	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)	122.3062	1.153	12	122.0392	1.106	30	122.1545	1.038	35	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	N[5]-3:C-3:	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(N[5]C[5,6]C[5])(CC[5a]H)	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	N(N[5]C[5,6]C[5])(CC[5a]H)	119.7890	0.000	1	118.5075	3.284	2	119.1876	1.314	5	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	N[5]-3:C-3:	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(N[5]C[5,6]C[5])(CC[5a]H)	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|H<1>,1|N<3>}	N(N[5]C[5,6]C[5])(CC[5a]H)	117.2260	0.000	1	118.5075	3.284	2	119.1876	1.314	5	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	N[5]-3:C-3:	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(N[5]C[5]2)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(N[5]C[5]2)(CC[5a]H)	119.6410	0.463	3	119.6410	0.214	3	119.1876	1.314	5	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	N[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(NN[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(N[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NN[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(N[6a]C[6a]2)(CC[5a]H)	120.1230	0.000	1	120.1230	0.000	1	120.1230	0.000	1	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:N-3:	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN)	N(CC[5a]H)(NC[5a]C)	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(NC[5a]C)	117.6573	1.633	4	117.6573	2.666	4	119.6006	17.538	8	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:N-3:	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN)	N(CC[5a]H)(NCH)	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(NCH)	118.9740	0.000	1	118.9740	0.000	1	119.6006	17.538	8	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:N-3:	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN)	N(CC[5a]H)(NC[5a]C)	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(NC[5a]C)	118.8645	0.851	2	118.8645	0.724	2	119.6006	17.538	8	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:N-3:	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]Sn)(N[5a]C[5a])(CHN)	N(CC[5a]H)(NSnC)	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]Sn)(N[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(NSnC)	129.4730	0.000	1	129.4730	0.000	1	119.6006	17.538	8	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]N[5a]2)(NC[6a])(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]N[5a]2)(NC[6a])(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)	122.0290	1.822	6	122.0290	3.319	6	121.2638	3.486	9	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]N[5a]2)(NC[6a])(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]N[5a]2)(NC[6a])(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)	119.7333	0.613	3	119.7333	0.376	3	121.2638	3.486	9	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	N(CC[5a]O)(NCH)	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<4>}	N(CC[5a]O)(NCH)	114.8870	0.000	1	114.8870	0.000	1	114.8870	0.000	1	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:O-1:	C[5a]-3:O[5a]-2:C-3:	N[5]-3:C-3:	C(C[5a]C[5a]O[5a])(NN[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(N[5]C[5]2)(CC[5a]O)	C(C[5a]C[5a]O[5a])(NN[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(N[5]C[5]2)(CC[5a]O)	113.6210	0.000	1	113.6210	0.000	1	113.6210	0.000	1	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-3:	C(C[5a]C[5a]S[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[5a]O)(CNN)	C(C[5a]C[5a]S[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(CNN)	112.6240	0.000	1	112.6240	0.000	1	112.6240	0.000	1	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(O)	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO)	N(C[6a]C[6a,6a]C[6a])(CC[5a]O)	C(C[5a]C[5a]S[5a])(NC[6a])(O)	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO){2|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[5a]O)	116.0140	0.000	1	116.0140	0.000	1	114.7930	2.982	2	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:3:	C[5a]-3:N-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO)	N(C[6a]C[6a]2)(CC[5a]O)	C(C[5a]C[5a]S[5a])(NC[6a])(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO){1|C<4>}	N(C[6a]C[6a]2)(CC[5a]O)	113.5720	0.000	1	113.5720	0.000	1	114.7930	2.982	2	120.9430	4.577	227	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:4:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN)	N(CC[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN){1|C<3>}	N(CC[5a]H)(CCHH)	121.1563	0.387	3	121.1563	0.150	3	121.1563	0.150	3	122.4015	5.068	32	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:4:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(CC[5a]H)(CCHH)	C(C[5a]C[5a]O[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N(CC[5a]H)(CCHH)	124.3670	0.000	1	124.3670	0.000	1	124.3670	0.000	1	122.4015	5.068	32	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:4:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CHN)	N(CC[5a]H)(CCHH)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CHN){1|C<3>,1|S<2>}	N(CC[5a]H)(CCHH)	122.4817	0.823	12	122.4817	0.677	12	122.7860	1.024	21	122.4015	5.068	32	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:4:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN)	N(CC[5a]H)(CCHH)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(CCHH)	122.4430	0.231	2	122.4430	0.053	2	122.7860	1.024	21	122.4015	5.068	32	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:4:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[5a]H)(CCHH)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Cl<1>,1|H<1>}	N(CC[5a]H)(CCHH)	121.2740	0.000	1	123.4056	1.493	7	122.7860	1.024	21	122.4015	5.068	32	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:4:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[5a]H)(CCHH)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(CCHH)	123.7608	0.855	6	123.4056	1.493	7	122.7860	1.024	21	122.4015	5.068	32	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:4:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN)	N(CC[5a]H)(CCHH)	C(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(CCHH)	124.7273	0.658	3	124.7273	0.433	3	124.0490	1.079	5	122.4015	5.068	32	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:4:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN)	N(CC[5a]H)(CCHH)	C(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	N(CC[5a]H)(CCHH)	123.0315	0.030	2	123.0315	0.001	2	124.0490	1.079	5	122.4015	5.068	32	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	3:4:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	N(CC[5a]O)(CC3)	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|B<4>,1|C<4>}	N(CC[5a]O)(CC3)	115.1310	1.045	2	115.1310	1.092	2	115.1310	1.092	2	122.4015	5.068	32	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6]-4:C-3:	C(C[5a]C[5a]O[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	N(C[6]C[6]2H)(CC[5a]H)	C(C[5a]C[5a]O[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	N(C[6]C[6]2H)(CC[5a]H)	123.3015	0.650	2	123.3015	0.422	2	123.3015	0.422	2	122.3241	4.659	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-4:C-3:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN)	N(CC[6a]CH)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN){2|C<3>}	N(CC[6a]CH)(CC[5a]H)	122.5960	0.000	1	122.5960	0.000	1	122.8892	1.007	12	122.3241	4.659	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-4:C-3:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[5]HH)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(CC[5]HH)(CC[5a]H)	122.9175	1.814	2	122.9175	3.290	2	122.8892	1.007	12	122.3241	4.659	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-4:C-3:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[6a]CH)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	N(CC[6a]CH)(CC[5a]H)	123.5302	0.576	5	123.2622	0.697	6	122.8892	1.007	12	122.3241	4.659	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-4:C-3:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[6a]CH)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(CC[6a]CH)(CC[5a]H)	121.9220	0.000	1	123.2622	0.697	6	122.8892	1.007	12	122.3241	4.659	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-4:C-3:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[6a]HH)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	N(CC[6a]HH)(CC[5a]H)	121.7365	0.791	2	122.2220	1.020	3	122.8892	1.007	12	122.3241	4.659	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-4:C-3:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(CC[6a]HH)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(CC[6a]HH)(CC[5a]H)	123.1930	0.000	1	122.2220	1.020	3	122.8892	1.007	12	122.3241	4.659	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5]-4:C-3:	C(C[5a]C[5a]S[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[5]C[5,6a]C[5]H)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(C[5]C[5,6a]C[5]H)(CC[5a]H)	122.1610	0.000	1	122.1610	0.000	1	122.1610	0.000	1	122.3241	4.659	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6]-4:C-3:	C(C[5a]C[5a]S[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[6]C[6,6a]C[6]H)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	N(C[6]C[6,6a]C[6]H)(CC[5a]H)	121.6645	0.293	2	121.6645	0.086	2	122.1537	0.761	3	122.3241	4.659	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[6]-4:C-3:	C(C[5a]C[5a]S[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	N(C[6]C[6]2H)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	N(C[6]C[6]2H)(CC[5a]H)	123.1320	0.000	1	123.1320	0.000	1	122.1537	0.761	3	122.3241	4.659	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:2:3:	4:3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	N(CC[6a]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){2|C<3>}	N(CC[6a]HH)(CC[5a]O)	114.2620	0.000	1	114.2620	0.000	1	114.2620	0.000	1	122.3241	4.659	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:1:	C[5a]-3:N-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:H-1:	C(C[5a]C[5a]2)(NH)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO)	N(CC[5a]O)(H)	C(C[5a]C[5a]2)(NH)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO){1|C<4>,2|C<3>}	N(CC[5a]O)(H)	115.8640	0.000	1	115.8640	0.000	1	115.8640	0.000	1	115.8640	0.000	1	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-2:	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	N(CC[5a]H)(NC)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]H)(NC)	122.5270	0.061	3	122.4440	0.805	10	122.5060	0.766	11	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-2:	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	N(CC[5a]H)(NC)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	N(CC[5a]H)(NC)	122.4084	1.096	7	122.4440	0.805	10	122.5060	0.766	11	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-2:	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN)	N(CC[5a]H)(NC)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN){1|H<1>,2|C<3>}	N(CC[5a]H)(NC)	123.1260	0.000	1	123.1260	0.000	1	122.5060	0.766	11	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:O-2:	C(C[5a]C[5a,6a]C[5a])(NO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	N(CC[5a]H)(OH)	C(C[5a]C[5a,6a]C[5a])(NO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]H)(OH)	126.2140	3.992	6	127.3432	15.778	8	127.3432	15.778	8	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:O-2:	C(C[5a]C[5a,6a]C[5a])(NO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	N(CC[5a]H)(OH)	C(C[5a]C[5a,6a]C[5a])(NO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	N(CC[5a]H)(OH)	130.7310	0.375	2	127.3432	15.778	8	127.3432	15.778	8	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:O-2:	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHN)	N(CC[5a]H)(OH)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHN){1|H<1>}	N(CC[5a]H)(OH)	120.4480	0.000	1	120.4480	0.000	1	121.6409	0.931	14	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:O-2:	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHN)	N(CC[5a]H)(OH)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHN){3|C<3>}	N(CC[5a]H)(OH)	120.8070	0.689	2	120.8070	0.474	2	121.6409	0.931	14	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:O-2:	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	N(CC[5a]H)(OC)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<3>}	N(CC[5a]H)(OC)	121.5980	0.000	1	121.8374	0.894	5	121.6409	0.931	14	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:O-2:	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	N(CC[5a]H)(OC)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<4>}	N(CC[5a]H)(OC)	121.8972	1.081	4	121.8374	0.894	5	121.6409	0.931	14	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:O-2:	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	N(CC[5a]H)(OC[6a])	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<4>}	N(CC[5a]H)(OC[6a])	122.7125	0.262	2	122.7125	0.069	2	121.6409	0.931	14	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:O-2:	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	N(CC[5a]H)(OH)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<4>}	N(CC[5a]H)(OH)	122.1205	1.208	2	122.1205	1.460	2	121.6409	0.931	14	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:O-2:	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN)	N(CC[5a]H)(OC)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN){1|C<4>}	N(CC[5a]H)(OC)	121.0285	0.067	2	121.0285	0.005	2	121.6409	0.931	14	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-2:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CHN)	N(CC[5a]H)(NC)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CHN){2|C<3>}	N(CC[5a]H)(NC)	120.8380	0.676	2	120.8380	0.457	2	123.7529	16.410	14	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-2:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	N(CC[5a]H)(NC)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N(CC[5a]H)(NC)	121.0915	0.409	2	121.0915	0.168	2	123.7529	16.410	14	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-2:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(CC[5a]H)(NC)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N(CC[5a]H)(NC)	121.6830	0.218	2	121.6830	0.047	2	123.7529	16.410	14	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-2:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	N(CC[5a]H)(NC)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|O<2>}	N(CC[5a]H)(NC)	125.6645	4.531	8	125.6645	20.527	8	123.7529	16.410	14	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-2:	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO)	N(CC[5a]O)(NC[6])	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO){4|C<3>}	N(CC[5a]O)(NC[6])	114.1940	0.000	1	114.1940	0.000	1	112.7170	1.230	4	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-2:	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(NN)	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){1|C<4>,3|C<3>}	N(CC[5a]O)(NN)	112.5205	0.507	2	112.5205	0.257	2	112.7170	1.230	4	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:2:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-2:	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(NC[6a])	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	N(CC[5a]O)(NC[6a])	111.6330	0.000	1	111.6330	0.000	1	112.7170	1.230	4	122.6018	18.990	51	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a,6a]2)(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a,6a]2)(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CHN){1|C<4>,1|H<1>,4|C<3>}	N(C[6a]C[6a]2)(CC[5a]H)	123.5660	0.000	1	123.5660	0.000	1	123.5660	0.000	1	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(NC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	N(CC[5a]H)(CCC)	C(C[5a]C[5a,6a]C[5a])(NC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	N(CC[5a]H)(CCC)	123.0770	0.000	1	123.0770	0.000	1	123.0770	0.000	1	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN){2|C<3>,2|H<1>}	N(CC[5a]H)(NCH)	121.5500	0.228	2	121.5500	0.052	2	122.0936	5.378	37	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN)	N(CC[5a]H)(NHS)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN){2|C<3>,2|H<1>}	N(CC[5a]H)(NHS)	121.2620	0.000	1	121.2620	0.000	1	122.0936	5.378	37	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]H)(NCH)	121.0840	0.000	1	121.9239	1.690	29	122.0936	5.378	37	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	N(CC[5a]H)(NCH)	121.9539	1.313	28	121.9239	1.690	29	122.0936	5.378	37	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	N(CC[5a]H)(NHS)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	N(CC[5a]H)(NHS)	120.4153	0.092	3	120.4153	0.008	3	122.0936	5.378	37	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CHN)	N(CC[5a]H)(NCC)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CHN){1|H<1>,2|C<3>}	N(CC[5a]H)(NCC)	133.7390	0.000	1	133.7390	0.000	1	122.0936	5.378	37	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN)	N(CC[5a]H)(NC[6a]H)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN){1|H<1>,2|C<3>}	N(CC[5a]H)(NC[6a]H)	122.3220	0.000	1	122.3220	0.000	1	122.0936	5.378	37	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(NC[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	N(C[5a]C[5a]2)(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(NC[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	N(C[5a]C[5a]2)(CC[5a]H)	120.7950	0.000	1	120.7950	0.000	1	122.8740	3.741	3	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(NC[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	N(C[5a]C[5a]S[5a])(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(NC[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	N(C[5a]C[5a]S[5a])(CC[5a]H)	123.9135	0.999	2	123.9135	0.998	2	122.8740	3.741	3	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)(CC[5a]H)	123.7060	0.648	2	123.7060	0.420	2	123.7060	0.420	2	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(NN[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN)	N(N[5]C[5]2)(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(NN[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN){1|H<1>,3|C<3>}	N(N[5]C[5]2)(CC[5a]H)	121.1250	0.000	1	121.1250	0.000	1	121.1250	0.000	1	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	N[6]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(NN[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	N(N[6]C[6]2)(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(NN[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	N(N[6]C[6]2)(CC[5a]H)	121.3340	0.000	1	121.3340	0.000	1	121.3340	0.000	1	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a,6a]N[5a])(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a,6a]N[5a])(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(CHN){1|H<1>,3|C<3>}	N(C[6a]C[6a]2)(CC[5a]H)	122.1355	0.411	2	122.1355	0.169	2	122.1355	0.169	2	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHN){1|H<1>}	N(CC[5a]H)(NCH)	120.8823	0.510	3	120.8823	0.260	3	121.8630	16.403	13	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHN)	N(CC[5a]H)(NC[6a]H)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHN){1|H<1>}	N(CC[5a]H)(NC[6a]H)	120.8240	0.000	1	120.8240	0.000	1	121.8630	16.403	13	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN){1|H<1>,2|C<3>}	N(CC[5a]H)(NCH)	123.2990	0.000	1	123.2990	0.000	1	121.8630	16.403	13	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHN)	N(CC[5a]H)(NC[6a]H)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHN){3|C<3>}	N(CC[5a]H)(NC[6a]H)	119.6500	0.000	1	119.6500	0.000	1	121.8630	16.403	13	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<3>,1|C<4>}	N(CC[5a]H)(NCH)	134.7930	0.000	1	128.2210	86.382	2	121.8630	16.403	13	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<3>}	N(CC[5a]H)(NCH)	121.6490	0.000	1	128.2210	86.382	2	121.8630	16.403	13	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<3>}	N(CC[5a]H)(NCH)	120.9800	1.399	2	120.9800	1.956	2	121.8630	16.403	13	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN)	N(CC[5a]H)(NC[6a]H)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<3>}	N(CC[5a]H)(NC[6a]H)	119.6770	0.000	1	119.7990	0.931	3	121.8630	16.403	13	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN)	N(CC[5a]H)(NC[6a]H)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<4>}	N(CC[5a]H)(NC[6a]H)	119.8600	1.356	2	119.7990	0.931	3	121.8630	16.403	13	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]2)(NC[5a])(H)	C[5a](C[5a]N[5a]C)2(CHN)	N(C[5a]C[5a]2)(CC[5a]H)	C(C[5a]C[5a]2)(NC[5a])(H)	C[5a](C[5a]N[5a]C)2(CHN){1|C<3>}	N(C[5a]C[5a]2)(CC[5a]H)	122.1870	0.000	1	122.1870	0.000	1	121.5925	0.707	2	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]2)(NC[5a])(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN)	N(C[5a]C[5a]2)(CC[5a]H)	C(C[5a]C[5a]2)(NC[5a])(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<3>}	N(C[5a]C[5a]2)(CC[5a]H)	120.9980	0.000	1	120.9980	0.000	1	121.5925	0.707	2	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CHN){1|B<4>,1|C<3>}	N(C[6a]C[6a]2)(CC[5a]H)	123.4435	1.715	2	123.4435	2.940	2	123.4660	3.645	6	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHN){3|C<3>}	N(C[6a]C[6a]2)(CC[5a]H)	121.6560	0.000	1	121.6560	0.000	1	123.4660	3.645	6	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHN){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]H)	126.7520	0.000	1	126.7520	0.000	1	123.4660	3.645	6	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<3>}	N(C[6a]C[6a]2)(CC[5a]H)	122.7505	0.431	2	122.7505	0.185	2	123.4660	3.645	6	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	N[5]-3:C-3:	C(C[5a]C[5a]2)(NN[5])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN)	N(N[5]C[5]2)(CC[5a]H)	C(C[5a]C[5a]2)(NN[5])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN){1|H<1>,2|C<3>}	N(N[5]C[5]2)(CC[5a]H)	119.1700	0.000	1	119.1700	0.000	1	119.1700	0.000	1	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C-3:	C(C[5a]C[5a]2)(NN[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN)	N(N[5a]C[5a]2)(CC[5a]H)	C(C[5a]C[5a]2)(NN[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN){1|C<3>}	N(N[5a]C[5a]2)(CC[5a]H)	132.7220	0.000	1	132.7220	0.000	1	132.7220	0.000	1	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN){2|C<3>}	N(CC[5a]H)(NCH)	122.7375	2.514	2	122.7375	6.319	2	120.3805	8.409	15	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CHN){2|C<3>}	N(CC[5a]H)(NCH)	120.0105	0.624	2	120.0105	0.390	2	120.3805	8.409	15	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	N(CC[5a]H)(NCH)	120.9270	1.037	2	120.9270	1.075	2	120.3805	8.409	15	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	N(CC[5a]H)(NCH)	125.6785	0.322	2	125.6785	0.104	2	120.3805	8.409	15	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N(CC[5a]H)(NCH)	117.8940	0.000	1	117.8940	0.000	1	120.3805	8.409	15	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(CC[5a]H)(NC[6a]H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N(CC[5a]H)(NC[6a]H)	118.4220	0.000	1	118.4220	0.000	1	120.3805	8.409	15	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHN){1|C<4>}	N(CC[5a]H)(NCH)	116.8100	0.208	2	116.8100	0.043	2	120.3805	8.409	15	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN)	N(CC[5a]H)(NC[6a]C)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>}	N(CC[5a]H)(NC[6a]C)	119.1700	0.000	1	119.0217	0.309	3	120.3805	8.409	15	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN)	N(CC[5a]H)(NC[6a]C)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN){1|H<1>}	N(CC[5a]H)(NC[6a]C)	118.9475	0.764	2	119.0217	0.309	3	120.3805	8.409	15	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	N(C[5a]C[5a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	N(C[5a]C[5a]2)(CC[5a]H)	120.5620	0.000	1	120.5620	0.000	1	123.2261	4.525	9	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N(C[5a]C[5a]S[5a])(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	N(C[5a]C[5a]S[5a])(CC[5a]H)	124.9930	0.629	4	124.9930	0.396	4	123.2261	4.525	9	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N(C[5a]N[5a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	N(C[5a]N[5a]2)(CC[5a]H)	124.8470	0.000	1	124.8470	0.000	1	123.2261	4.525	9	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(C[5a]C[5a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N(C[5a]C[5a]2)(CC[5a]H)	121.6510	0.000	1	121.6510	0.000	1	123.2261	4.525	9	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(C[5a]C[5a]S[5a])(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N(C[5a]C[5a]S[5a])(CC[5a]H)	121.0015	0.646	2	121.0015	0.417	2	123.2261	4.525	9	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CHN){2|C<3>}	N(C[6a]C[6a]2)(CC[5a]H)	120.3330	0.000	1	120.3330	0.000	1	123.4467	2.838	66	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN){1|C<3>,1|N<3>}	N(C[6a]C[6a]2)(CC[5a]H)	127.1560	0.000	1	127.1560	0.000	1	123.4467	2.838	66	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	N(C[6a]C[6a]2)(CC[5a]H)	122.8290	0.000	1	122.8290	0.000	1	123.4467	2.838	66	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CHN){3|C<3>}	N(C[6a]C[6a]2)(CC[5a]H)	124.1520	0.000	1	124.1520	0.000	1	123.4467	2.838	66	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CHN){1|C<4>}	N(C[6a]C[6a]2)(CC[5a]H)	122.5450	0.000	1	122.5450	0.000	1	123.4467	2.838	66	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)	126.2400	0.546	2	126.2400	0.298	2	123.4467	2.838	66	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)	123.0146	1.823	14	123.3558	2.464	59	123.4467	2.838	66	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)	122.7728	1.675	17	123.3558	2.464	59	123.4467	2.838	66	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)	123.8803	1.212	28	123.3558	2.464	59	123.4467	2.838	66	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5]-3:C-3:	C(C[5a]C[5a]N[5a])(NN[5])(H)	C[5a](C[5a]N[5a]S)(N[5a]C[5a]C)(CHN)	N(N[5]C[5]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NN[5])(H)	C[5a](C[5a]N[5a]S)(N[5a]C[5a]C)(CHN){1|C<4>}	N(N[5]C[5]2)(CC[5a]H)	123.8280	0.000	1	123.8280	0.000	1	123.8280	0.000	1	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]N[5a,6a]C[5a])(NN)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CHN)	N(CC[5a]H)(NC[5]H)	C(C[5a]N[5a,6a]C[5a])(NN)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CHN){2|H<1>,4|C<3>}	N(CC[5a]H)(NC[5]H)	124.3700	0.000	1	124.3700	0.000	1	124.3700	0.000	1	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N(CC[5a]H)(NCH)	120.9225	0.292	2	120.9225	0.085	2	120.8950	0.045	3	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHN)	N(CC[5a]H)(NCH)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHN){2|C<3>}	N(CC[5a]H)(NCH)	120.8400	0.000	1	120.8400	0.000	1	120.8950	0.045	3	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)	124.2393	2.353	3	124.2393	5.537	3	125.4232	3.916	6	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|Br<1>,1|C<4>}	N(C[6a]C[6a]2)(CC[5a]H)	126.8180	0.000	1	126.6070	0.048	3	125.4232	3.916	6	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	N(C[6a]C[6a]2)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N(C[6a]C[6a]2)(CC[5a]H)	126.5015	0.170	2	126.6070	0.048	3	125.4232	3.916	6	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:O-1:	C[5,5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5,5a]C[5a])(NC[6a])(O)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)	C(C[5a]C[5,5a]C[5a])(NC[6a])(O)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	N(C[6a]C[6a]2)(CC[5a]O)	115.8160	0.369	2	115.8160	0.136	2	115.8160	0.136	2	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a,6]C[5a])(NC[6a])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	N(C[6a]C[6a]2)(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(NC[6a])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	N(C[6a]C[6a]2)(CC[5a]O)	116.5400	0.861	2	116.5400	0.742	2	116.5400	0.742	2	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-3:	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CNO)	N(CC[5a]O)(CNN)	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CNO){2|H<1>}	N(CC[5a]O)(CNN)	112.3260	0.000	1	112.3260	0.000	1	112.3260	0.000	1	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[5])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	N(C[5]N[5]2)(CC[5a]O)	C(C[5a]C[5a]N[5a])(NC[5])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	N(C[5]N[5]2)(CC[5a]O)	113.4740	0.000	1	113.4740	0.000	1	113.4740	0.000	1	122.4895	8.247	178	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:4:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	N(CC[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	N(CC[5a]H)(CCHH)	125.6270	0.000	1	125.6270	0.000	1	123.9971	3.025	17	123.4663	7.918	18	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:4:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(CC[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N(CC[5a]H)(CC3)	122.0075	0.122	2	121.4503	0.939	3	123.9971	3.025	17	123.4663	7.918	18	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:4:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(CC[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N(CC[5a]H)(CC3)	120.3360	0.000	1	121.4503	0.939	3	123.9971	3.025	17	123.4663	7.918	18	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:4:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(CC[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N(CC[5a]H)(CCHH)	124.3160	1.508	3	124.4594	1.802	13	123.9971	3.025	17	123.4663	7.918	18	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:4:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(CC[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N(CC[5a]H)(CCHH)	125.1318	0.726	5	124.4594	1.802	13	123.9971	3.025	17	123.4663	7.918	18	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:4:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(CC[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N(CC[5a]H)(CCHH)	123.8730	1.653	5	124.4594	1.802	13	123.9971	3.025	17	123.4663	7.918	18	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	3:4:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N(CC[5a]O)(CCHH)	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	N(CC[5a]O)(CCHH)	114.4430	0.000	1	114.4430	0.000	1	114.4430	0.000	1	123.4663	7.918	18	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	S-4:C-3:	C(C[5a]C[5a,6a]C[5a])(NS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	N(SC[6a]OO)(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(NS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){1|H<1>,1|S<4>,2|C<3>}	N(SC[6a]OO)(CC[5a]H)	122.7400	0.000	1	122.7400	0.000	1	122.2205	0.540	2	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	S-4:C-3:	C(C[5a]C[5a,6a]C[5a])(NS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CHN)	N(SC[6a]OO)(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(NS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CHN){1|H<1>,2|C<3>}	N(SC[6a]OO)(CC[5a]H)	121.7010	0.000	1	121.7010	0.000	1	122.2205	0.540	2	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(CC[5a]HH)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N(CC[5a]HH)(CC[5a]H)	124.2810	0.000	1	124.2810	0.000	1	124.1566	2.971	8	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(CC[6a]HH)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N(CC[6a]HH)(CC[5a]H)	122.0875	1.998	2	123.9838	3.954	6	124.1566	2.971	8	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(CC[6a]HH)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N(CC[6a]HH)(CC[5a]H)	124.9320	1.290	4	123.9838	3.954	6	124.1566	2.971	8	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHN)	N(CC[6a]CH)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHN){1|C<3>}	N(CC[6a]CH)(CC[5a]H)	125.0690	0.000	1	125.0690	0.000	1	124.1566	2.971	8	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[3x6]-4:C-3:	C(C[5a]C[5a]N[5a])(NC[3x6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(C[3x6]C[6,6]3)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[3x6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N(C[3x6]C[6,6]3)(CC[5a]H)	121.8470	0.173	2	121.8470	0.030	2	121.8470	0.030	2	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5]-4:C-3:	C(C[5a]C[5a]N[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N(C[5]C[5]2Fe)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	N(C[5]C[5]2Fe)(CC[5a]H)	124.8350	0.000	1	124.8350	0.000	1	124.1140	0.444	3	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5]-4:C-3:	C(C[5a]C[5a]N[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(C[5]C[5]2Fe)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N(C[5]C[5]2Fe)(CC[5a]H)	123.7535	0.329	2	123.7535	0.108	2	124.1140	0.444	3	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6]-4:C-3:	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N(C[6]C[6]2H)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	N(C[6]C[6]2H)(CC[5a]H)	123.7210	0.000	1	123.7210	0.000	1	124.8645	1.774	11	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6]-4:C-3:	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(C[6]C[6]2H)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N(C[6]C[6]2H)(CC[5a]H)	124.4338	1.173	5	124.9789	1.811	10	124.8645	1.774	11	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[6]-4:C-3:	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N(C[6]C[6]2H)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N(C[6]C[6]2H)(CC[5a]H)	125.5240	1.399	5	124.9789	1.811	10	124.8645	1.774	11	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	S-4:C-3:	C(C[5a]C[5a]N[5a])(NS)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHN)	N(SC[6a]OO)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NS)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHN){2|C<3>}	N(SC[6a]OO)(CC[5a]H)	124.8950	0.000	1	124.8950	0.000	1	124.8950	0.000	1	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN)	N(CC[6a]3)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N(CC[6a]3)(CC[5a]H)	124.7360	0.000	1	124.7360	0.000	1	124.5870	10.790	5	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	N(CC[6a]3)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N(CC[6a]3)(CC[5a]H)	129.4170	0.000	1	129.4170	0.000	1	124.5870	10.790	5	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	N(CC[6a]CH)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N(CC[6a]CH)(CC[5a]H)	122.9273	2.403	3	122.9273	5.773	3	124.5870	10.790	5	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	N(C[6]C[6]2H)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|Br<1>,1|C<4>}	N(C[6]C[6]2H)(CC[5a]H)	127.6870	0.000	1	127.3440	0.091	3	127.1953	0.149	4	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	N(C[6]C[6]2H)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N(C[6]C[6]2H)(CC[5a]H)	127.1725	0.076	2	127.3440	0.091	3	127.1953	0.149	4	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C[6]-4:C-3:	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHN)	N(C[6]C[6]2H)(CC[5a]H)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N(C[6]C[6]2H)(CC[5a]H)	126.7490	0.000	1	126.7490	0.000	1	127.1953	0.149	4	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:1:	3:3:3:	4:3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5]-4:C-3:	C(C[5a]C[5a]N[5a])(NC[5])(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	N(C[5]C[5]2Fe)(CC[5a]O)	C(C[5a]C[5a]N[5a])(NC[5])(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	N(C[5]C[5]2Fe)(CC[5a]O)	115.5820	0.000	1	115.5820	0.000	1	115.5820	0.000	1	124.3090	6.065	37	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	2:2:3:	3:1:	C[5a]-3:C-2:N-2:	N[5a]-2:S[5a]-2:C-3:	C-3:O-1:	C(C[5a]N[5a]S[5a])(CN)(NO)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCN)	N(CC[5a]C)(O)	C(C[5a]N[5a]S[5a])(CN)(NO)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCN){2|C<3>}	N(CC[5a]C)(O)	118.3070	0.000	1	118.3070	0.000	1	118.3070	0.000	1	118.3070	0.000	1	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	2:2:3:	3:2:	C[5a]-3:C-2:N-2:	N[5a]-2:S[5a]-2:C-3:	C-3:O-2:	C(C[5a]N[5a]S[5a])(CN)(NO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN)	N(CC[5a]C)(OSn)	C(C[5a]N[5a]S[5a])(CN)(NO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN){1|C<4>,1|H<1>}	N(CC[5a]C)(OSn)	120.6310	0.000	1	120.6310	0.000	1	120.6310	0.000	1	120.6310	0.000	1	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	2:2:3:	3:3:	C[5a]-3:C-2:N-2:	N[5a]-2:O[5a]-2:C-3:	C-3:N-3:	C(C[5a]N[5a]O[5a])(CN)(NN)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCN)	N(CC[5a]C)(NC[6a]H)	C(C[5a]N[5a]O[5a])(CN)(NN)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCN){2|C<3>}	N(CC[5a]C)(NC[6a]H)	126.3470	0.000	1	126.3470	0.000	1	126.3470	0.000	1	126.3470	0.000	1	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:2:3:	3:1:	C[5a]-3:N-2:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(NH)(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(H)	C(C[5a]C[5a]N[5a])(NH)(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(H)	117.3770	0.000	1	117.3770	0.000	1	116.3300	2.192	2	120.3903	50.555	3	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:2:3:	3:1:	C[5a]-3:N-2:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(NH)(NS)	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(CNN)	N(CC[5a]N)(H)	C(C[5a]C[5a]N[5a])(NH)(NS)	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(CNN)	N(CC[5a]N)(H)	115.2830	0.000	1	115.2830	0.000	1	116.3300	2.192	2	120.3903	50.555	3	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:2:3:	3:1:	C[5a]-3:N-2:O-2:	C[5a]-3:O[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]O[5a])(NH)(OC)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CNO)	N(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(NH)(OC)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CNO){1|C<3>,1|C<4>}	N(CC[5a]O)(H)	128.5110	0.000	1	128.5110	0.000	1	128.5110	0.000	1	120.3903	50.555	3	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:2:3:	3:2:	C[5a]-3:C-2:N-2:	N[5a]-3:N[5a]-2:C-3:	C-3:O-2:	C(C[5a]N[5a]2)(CN)(NO)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN)	N(CC[5a]C)(OH)	C(C[5a]N[5a]2)(CN)(NO)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN){2|C<3>}	N(CC[5a]C)(OH)	122.5550	0.000	1	122.5550	0.000	1	122.5550	0.000	1	116.7485	14.985	4	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:2:3:	3:2:	C[5a]-3:N-2:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:S-2:	C(C[5a]C[5a]S[5a])(NS)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN)	N(CC[5a]N)(SN)	C(C[5a]C[5a]S[5a])(NS)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN){1|Br<1>,1|H<1>}	N(CC[5a]N)(SN)	114.8190	0.031	2	114.8190	0.001	2	114.8190	0.001	2	116.7485	14.985	4	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:2:3:	3:2:	C[5a]-3:N-2:O-2:	C[5a]-3:O[5a]-2:C-3:	C-3:N-2:	C(C[5a]C[5a]O[5a])(NN)(OH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(CC[5a]O)(NC)	C(C[5a]C[5a]O[5a])(NN)(OH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NC)	114.8010	0.000	1	114.8010	0.000	1	114.8010	0.000	1	116.7485	14.985	4	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:2:3:	3:3:	C[5a]-3:O-2:N-2:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:	C(C[5a]C[5a]O[5a])(OCo)(NC)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(CC[5a]O)(CNS)	C(C[5a]C[5a]O[5a])(OCo)(NC)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(CNS)	112.2267	0.576	3	112.2267	0.331	3	112.6986	0.388	9	113.7778	3.374	13	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:2:3:	3:3:	C[5a]-3:O-2:N-2:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:	C(C[5a]C[5a]O[5a])(OCu)(NC)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(CC[5a]O)(CNS)	C(C[5a]C[5a]O[5a])(OCu)(NC)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(CNS)	113.1060	0.092	2	113.1060	0.008	2	112.6986	0.388	9	113.7778	3.374	13	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:2:3:	3:3:	C[5a]-3:O-2:N-2:	C[5a]-3:O[5a]-2:C-3:	C-3:C-3:	C(C[5a]C[5a]O[5a])(ONi)(NC)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	N(CC[5a]O)(CNS)	C(C[5a]C[5a]O[5a])(ONi)(NC)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(CNS)	112.8487	0.669	4	112.8487	0.447	4	112.6986	0.388	9	113.7778	3.374	13	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:2:3:	3:3:	C[5a]-3:O-2:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(OCu)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[5a]O)(NCuC)	C(C[5a]C[5a]S[5a])(OCu)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NCuC)	114.6870	0.000	1	114.6870	0.000	1	116.2062	1.106	4	113.7778	3.374	13	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:2:3:	3:3:	C[5a]-3:O-2:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(OSn)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[5a]O)(NSnC)	C(C[5a]C[5a]S[5a])(OSn)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NSnC)	116.3230	0.000	1	116.3230	0.000	1	116.2062	1.106	4	113.7778	3.374	13	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:2:3:	3:3:	C[5a]-3:O-2:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(OZn)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[5a]O)(NZnC)	C(C[5a]C[5a]S[5a])(OZn)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	N(CC[5a]O)(NZnC)	116.9075	0.117	2	116.9075	0.014	2	116.2062	1.106	4	113.7778	3.374	13	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:2:3:	3:4:	C[5a]-3:N-2:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:N-4:	C(C[5a]C[5a]N[5a])(NH)(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(NH3)	C(C[5a]C[5a]N[5a])(NH)(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(NH3)	113.0490	0.000	1	113.0490	0.000	1	113.0490	0.000	1	118.4445	13.857	4	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:2:3:	3:4:	C[5a]-3:N-2:O-2:	C[5a]-3:O[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]O[5a])(NC)(OC)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO)	N(CC[5a]O)(CCHH)	C(C[5a]C[5a]O[5a])(NC)(OC)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO){2|C<3>}	N(CC[5a]O)(CCHH)	121.5950	0.000	1	121.5950	0.000	1	121.5950	0.000	1	118.4445	13.857	4	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:2:3:	3:4:	C[5a]-3:N-2:O-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(NC)(OC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	N(CC[5a]O)(CCHH)	C(C[5a]C[5a]S[5a])(NC)(OC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<4>,1|H<1>}	N(CC[5a]O)(CCHH)	119.5670	0.119	2	119.5670	0.014	2	119.5670	0.014	2	118.4445	13.857	4	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:2:3:	4:3:	C[5a]-3:N-2:N-2:	C[5a]-3:N[5a]-2:C-3:	S-4:C-3:	C(C[5a]C[5a]N[5a])(NH)(NS)	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(CNN)	N(SC[6a]OO)(CC[5a]N)	C(C[5a]C[5a]N[5a])(NH)(NS)	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(CNN)	N(SC[6a]OO)(CC[5a]N)	117.2120	0.000	1	117.2120	0.000	1	117.2120	0.000	1	117.2120	0.000	1	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:2:	3:3:3:	4:3:	C[5a]-3:S-2:N-2:	N[5a]-3:C[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])(SPd)(NC)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CNS)	N(CC[6a]HH)(CC[5a]S)	C(C[5a]C[5a]N[5a])(SPd)(NC)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CNS){1|C<3>,1|H<1>}	N(CC[6a]HH)(CC[5a]S)	119.3960	0.000	1	119.3960	0.000	1	119.3960	0.000	1	119.3960	0.000	1	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:3:	3:2:3:	3:3:	C[5a]-3:N-2:N-3:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(NHH)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN)	N(C[6a]C[6a]N[6a])(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a])(NHH)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN){2|C<4>}	N(C[6a]C[6a]N[6a])(CC[5a]N)	124.6830	0.000	1	124.6830	0.000	1	124.6830	0.000	1	124.6830	0.000	1	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:3:	3:3:3:	3:3:	C[5a]-3:N-2:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(NC[6a])(CCN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	N(C[6a]C[6a]2)(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(NC[6a])(CCN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|H<1>,1|S<4>,2|C<3>}	N(C[6a]C[6a]2)(CC[5a]C)	120.6100	0.000	1	120.6100	0.000	1	120.6100	0.000	1	124.2793	10.213	3	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:3:	3:3:3:	3:3:	C[5a]-3:N-2:N-3:	C[5a,6a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a,6a]N[5a])(NC[6a])(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CNN)	N(C[6a]C[6a]2)(CC[5a]N)	C(C[5a]C[5a,6a]N[5a])(NC[6a])(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CNN){1|H<1>,4|C<3>}	N(C[6a]C[6a]2)(CC[5a]N)	126.1140	0.479	2	126.1140	0.230	2	126.1140	0.230	2	124.2793	10.213	3	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:4:	3:2:3:	3:3:	C[5a]-3:N-2:C-4:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCN)	N(C[6a]C[6a]2)(CC[5a]C)	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCN){1|Pt<4>,1|C<3>}	N(C[6a]C[6a]2)(CC[5a]C)	118.9570	0.597	2	118.9570	0.356	2	118.9570	0.356	2	118.7498	1.975	4	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:4:	3:2:3:	3:3:	C[5a]-3:N-2:C-4:	C[5a]-3:O[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]O[5a])(NC[6a])(CCHH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	N(C[6a]C[6a]2)(CC[5a]C)	C(C[5a]C[5a]O[5a])(NC[6a])(CCHH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]C)	120.1850	0.000	1	120.1850	0.000	1	120.1850	0.000	1	118.7498	1.975	4	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:4:	3:2:3:	3:3:	C[5a]-3:N-2:C-4:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	N(C[6a]C[6a]2)(CC[5a]C)	C(C[5a]C[5a]S[5a])(NC[6a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]C)	116.9000	0.000	1	116.9000	0.000	1	116.9000	0.000	1	118.7498	1.975	4	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:2:4:	3:3:3:	3:3:	C[5a]-3:N-2:C-4:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN)	N(C[6a]C[6a]2)(CC[5a]C)	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]C)	119.1785	0.408	11	119.1785	0.166	11	119.1785	0.166	11	119.1785	0.166	11	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	2:2:3:	3:2:	C[5a]-3:C[6a]-3:N-2:	N[5a]-2:O[5a]-2:C-3:	C-3:O-2:	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(NO)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CC[6a]N)	N(CC[5a]C[6a])(OC)	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(NO)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CC[6a]N){1|N<3>}	N(CC[5a]C[6a])(OC)	115.1020	0.000	1	115.1020	0.000	1	115.1020	0.000	1	115.1020	0.000	1	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:1:	C[5a]-3:C-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:H-1:	C(C[5a]C[5a]N[5a])(COO)(NH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCN)	N(CC[5a]C)(H)	C(C[5a]C[5a]N[5a])(COO)(NH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCN){1|N<3>}	N(CC[5a]C)(H)	119.3150	0.000	1	119.3150	0.000	1	119.3150	0.000	1	119.3150	0.000	1	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:2:	C[5a]-3:C-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]N[5a])(CNO)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN)	N(CC[5a]C)(OC)	C(C[5a]C[5a]N[5a])(CNO)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN){1|N<3>}	N(CC[5a]C)(OC)	119.0670	0.000	1	119.0670	0.000	1	119.4002	0.860	5	117.8141	24.039	16	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:2:	C[5a]-3:C-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]N[5a])(COO)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN)	N(CC[5a]C)(OC)	C(C[5a]C[5a]N[5a])(COO)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN){1|N<3>}	N(CC[5a]C)(OC)	118.5895	0.087	2	118.5895	0.008	2	119.4002	0.860	5	117.8141	24.039	16	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:2:	C[5a]-3:C-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]N[5a])(COO)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN)	N(CC[5a]C)(OH)	C(C[5a]C[5a]N[5a])(COO)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN){1|N<3>}	N(CC[5a]C)(OH)	120.5990	0.000	1	120.5990	0.000	1	119.4002	0.860	5	117.8141	24.039	16	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:2:	C[5a]-3:C-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]N[5a])(COS)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN)	N(CC[5a]C)(OC)	C(C[5a]C[5a]N[5a])(COS)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN){1|N<3>}	N(CC[5a]C)(OC)	120.1560	0.000	1	120.1560	0.000	1	119.4002	0.860	5	117.8141	24.039	16	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:2:	C[5a]-3:C-3:N-2:	C[5a]-3:O[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]O[5a])(COO)(NO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	N(CC[5a]C)(OH)	C(C[5a]C[5a]O[5a])(COO)(NO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(OH)	126.0090	0.000	1	126.0090	0.000	1	126.0090	0.000	1	117.8141	24.039	16	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:2:	C[5a]-3:C-3:N-2:	N[5a]-3:N[5a]-2:C-3:	C-3:C-2:	C(C[5a]N[5a]2)(CCH)(NC)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN)	N(CC[5a]C)(CH)	C(C[5a]N[5a]2)(CCH)(NC)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN){1|C<2>,1|C<3>}	N(CC[5a]C)(CH)	106.6810	0.000	1	106.6810	0.000	1	106.6810	0.000	1	117.8141	24.039	16	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:2:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-3:	C-3:O-2:	C(C[5a]N[5a]2)2(NO)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[5a]N)	N(CC[5a]2)(OH)	C(C[5a]N[5a]2)2(NO)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[5a]N)	N(CC[5a]2)(OH)	120.3890	8.945	2	120.3890	80.011	2	120.3890	80.011	2	117.8141	24.039	16	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:2:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:N-2:	C(C[5a]C[5a]N[5a])(NHH)(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(NH)	C(C[5a]C[5a]N[5a])(NHH)(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(NH)	115.4520	0.000	1	115.4520	0.000	1	115.4520	0.000	1	117.8141	24.039	16	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:2:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN)	N(CC[5a]N)(OH)	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN){2|H<1>}	N(CC[5a]N)(OH)	119.4500	0.000	1	119.4500	0.000	1	115.6280	5.199	5	117.8141	24.039	16	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:2:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CNN)	N(CC[5a]N)(OH)	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CNN)	N(CC[5a]N)(OH)	115.6420	0.000	1	115.6420	0.000	1	115.6280	5.199	5	117.8141	24.039	16	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:2:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(OH)	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(OH)	114.3493	0.801	3	114.3493	0.641	3	115.6280	5.199	5	117.8141	24.039	16	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:2:	C[5a]-3:N-3:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-2:	C(C[5a]C[5a]S[5a])(NC[6a]N)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN)	N(CC[5a]N)(NC[6a])	C(C[5a]C[5a]S[5a])(NC[6a]N)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN){2|H<1>}	N(CC[5a]N)(NC[6a])	120.9650	0.000	1	120.9650	0.000	1	120.9650	0.000	1	117.8141	24.039	16	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:C-3:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:S-3:	C(C[5a]C[5a]S[5a])(COO)(NS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	N(CC[5a]C)(SCO)	C(C[5a]C[5a]S[5a])(COO)(NS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(SCO)	119.0450	0.007	2	119.0450	0.000	2	119.0450	0.000	2	119.1503	15.523	17	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:C-3:N-2:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(CC[5a]N)(NC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	N(C[6a]C[6a]2)(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]N)(NC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]C)	118.8842	0.880	6	118.8842	0.775	6	118.8842	0.775	6	119.1503	15.523	17	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:C-3:N-2:	N[5a]-3:N[5a]-2:C-3:	C-3:N-3:	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCN)	N(CC[5a]C)(NC[6a]H)	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCN){2|C<3>}	N(CC[5a]C)(NC[6a]H)	125.4940	0.000	1	125.4940	0.000	1	125.0807	0.246	3	119.1503	15.523	17	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:C-3:N-2:	N[5a]-3:N[5a]-2:C-3:	C-3:N-3:	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCN)	N(CC[5a]C)(NC[6a]H)	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(NC[6a]H)	124.5300	0.000	1	124.5300	0.000	1	125.0807	0.246	3	119.1503	15.523	17	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:C-3:N-2:	N[5a]-3:N[5a]-2:C-3:	C-3:N-3:	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN)	N(CC[5a]C)(NC[6a]H)	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(NC[6a]H)	125.2180	0.000	1	125.2180	0.000	1	125.0807	0.246	3	119.1503	15.523	17	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:C-3:N-2:	N[5a]-3:N[5a]-2:C-3:	N-3:C-3:	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCN)	N(NC[6a]Zn)(CC[5a]C)	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCN){2|H<1>}	N(NC[6a]Zn)(CC[5a]C)	114.2380	0.000	1	114.2380	0.000	1	114.2380	0.000	1	119.1503	15.523	17	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]N)	N(CC[5a]2)(NCH)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]N){2|H<1>}	N(CC[5a]2)(NCH)	113.8265	1.241	2	113.8265	1.540	2	113.8265	1.540	2	119.1503	15.523	17	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-3:	C-3:N-3:	C(C[5a]N[5a]2)2(NN)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[5a]N)	N(CC[5a]2)(NHH)	C(C[5a]N[5a]2)2(NN)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[5a]N)	N(CC[5a]2)(NHH)	120.6950	6.211	2	120.6950	38.579	2	120.6950	38.579	2	119.1503	15.523	17	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(NHH)(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(NHH)	C(C[5a]C[5a]N[5a])(NHH)(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(NHH)	115.6370	0.000	1	115.6370	0.000	1	115.6370	0.000	1	119.1503	15.523	17	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:4:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:N-4:	C(C[5a]C[5a]N[5a])(NHH)(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(NH3)	C(C[5a]C[5a]N[5a])(NHH)(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(CC[5a]N)(NH3)	112.3963	0.631	3	112.3963	0.398	3	112.3963	0.398	3	115.4175	36.775	4	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	3:4:	C[5a]-3:N[6]-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:S-4:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(NS)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN[6]N)	N(CC[5a]N[6])(SC[6a]OO)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(NS)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN[6]N){1|H<1>}	N(CC[5a]N[6])(SC[6a]OO)	124.4810	0.000	1	124.4810	0.000	1	124.4810	0.000	1	115.4175	36.775	4	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	4:3:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	S-4:C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(NS)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNN)	N(SC[6a]OO)(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(NS)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNN){1|C<4>}	N(SC[6a]OO)(CC[5a]N)	126.9560	0.000	1	126.9560	0.000	1	121.9560	50.000	2	121.9560	50.000	2	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:2:3:	4:3:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-2:C-3:	S-4:C-3:	C(C[5a]C[5a]N[5a])(NHH)(NS)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN)	N(SC[6a]OO)(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHH)(NS)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN){2|C<4>}	N(SC[6a]OO)(CC[5a]N)	116.9560	0.000	1	116.9560	0.000	1	121.9560	50.000	2	121.9560	50.000	2	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a]-3:C-3:N-2:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:O-2:	C(C[5a]C[5a,6a]C[5a,6])(COO)(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CCN)	N(CC[5a]C)(OC)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CCN){1|H<1>,3|C<3>,3|C<4>}	N(CC[5a]C)(OC)	123.0785	4.014	2	123.0785	16.114	2	123.0785	16.114	2	119.1327	33.726	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:C-3:	C-3:N-2:	C(C[5a]C[5a]N[5a])2(NN)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N)	N(CC[5a]2)(NN)	C(C[5a]C[5a]N[5a])2(NN)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N){1|C<3>,1|H<1>}	N(CC[5a]2)(NN)	117.8558	4.809	8	117.8558	23.122	8	117.7909	22.694	10	119.1327	33.726	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:C-3:	C-3:N-2:	C(C[5a]C[5a]N[5a])2(NN)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]N)	N(CC[5a]2)(NC[6a])	C(C[5a]C[5a]N[5a])2(NN)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]N){1|C<3>,1|H<1>}	N(CC[5a]2)(NC[6a])	117.5315	6.498	2	117.5315	42.219	2	117.7909	22.694	10	119.1327	33.726	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:C-3:	C-3:O-2:	C(C[5a]C[5a]N[5a])2(NO)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]N)	N(CC[5a]2)(OC)	C(C[5a]C[5a]N[5a])2(NO)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]N){1|C<3>,1|H<1>}	N(CC[5a]2)(OC)	118.0215	12.821	2	118.0215	164.367	2	118.0215	164.367	2	119.1327	33.726	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[6a]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:O-2:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	N(CC[5a]C[6a])(OC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>,1|H<1>}	N(CC[5a]C[6a])(OC)	125.9950	0.000	1	125.9950	0.000	1	127.3870	3.875	2	119.1327	33.726	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[6a]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:O-2:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	N(CC[5a]C[6a])(OH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>,1|C<4>}	N(CC[5a]C[6a])(OH)	128.7790	0.000	1	128.7790	0.000	1	127.3870	3.875	2	119.1327	33.726	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-2:	C(C[5a]C[5a]2)(NHH)(NN)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN)	N(CC[5a]N)(NC)	C(C[5a]C[5a]2)(NHH)(NN)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|C<4>}	N(CC[5a]N)(NC)	116.6770	0.000	1	116.6770	0.000	1	116.6770	0.000	1	119.1327	33.726	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-3:C-3:	C-3:N-2:	C(C[5a]C[5a]N[5a])(NCH)(NN)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNN)	N(CC[5a]N)(NC)	C(C[5a]C[5a]N[5a])(NCH)(NN)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNN){4|C<3>}	N(CC[5a]N)(NC)	117.5130	0.000	1	117.5130	0.000	1	117.5130	0.000	1	119.1327	33.726	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a]-3:N-3:N-2:	C[5a]-3:N[5a]-3:C-3:	C-3:O-2:	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN)	N(CC[5a]N)(OH)	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN){1|H<1>}	N(CC[5a]N)(OH)	114.4490	0.000	1	114.4490	0.000	1	114.4490	0.000	1	119.1327	33.726	19	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:C-3:N-2:	N[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(NC[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCN)	N(C[6a]C[6a]2)(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(NC[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCN){1|H<1>,4|C<3>}	N(C[6a]C[6a]2)(CC[5a]C)	119.7500	0.000	1	119.7500	0.000	1	119.7500	0.000	1	125.2470	4.955	83	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(NN)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]N)	N(CC[5a]2)(NCH)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(NN)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]N){1|C<3>,1|H<1>}	N(CC[5a]2)(NCH)	127.9490	0.260	2	127.9490	0.068	2	127.9490	0.068	2	125.2470	4.955	83	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])2(NC[6a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]N)	N(C[6a]C[6a]2)(CC[5a]2)	C(C[5a]C[5a]N[5a])2(NC[6a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]N){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]2)	121.7455	4.709	4	121.7455	22.175	4	121.7455	22.175	4	125.2470	4.955	83	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[6a]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[6a]N)	N(CC[5a]C[6a])(NCH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[6a]N){1|S<2>,2|C<3>}	N(CC[5a]C[6a])(NCH)	122.2260	0.000	1	122.2260	0.000	1	125.3474	4.342	14	125.2470	4.955	83	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[6a]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]N)	N(CC[5a]C[6a])(NCH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]N){1|H<1>,3|C<3>}	N(CC[5a]C[6a])(NCH)	126.4260	0.767	2	125.7869	1.789	7	125.3474	4.342	14	125.2470	4.955	83	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[6a]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]N)	N(CC[5a]C[6a])(NCH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]N){3|C<3>}	N(CC[5a]C[6a])(NCH)	125.5312	1.500	5	125.7869	1.789	7	125.3474	4.342	14	125.2470	4.955	83	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[6a]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(CC[6a]N)	N(CC[5a]C[6a])(NCC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(CC[6a]N){2|C<3>}	N(CC[5a]C[6a])(NCC)	122.3450	0.000	1	122.3450	0.000	1	125.3474	4.342	14	125.2470	4.955	83	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[6a]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	N(CC[5a]C[6a])(NCH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>,1|H<1>}	N(CC[5a]C[6a])(NCH)	127.6293	0.591	3	125.9568	5.936	5	125.3474	4.342	14	125.2470	4.955	83	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[6a]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	N(CC[5a]C[6a])(NCH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	N(CC[5a]C[6a])(NCH)	123.4480	1.437	2	125.9568	5.936	5	125.3474	4.342	14	125.2470	4.955	83	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[6a]-3:N-2:	C[5a]-3:N[5a]-3:C-3:	C[5]-3:C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]N)	N(C[5]C[5]N[5])(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]N){1|C<3>,1|H<1>}	N(C[5]C[5]N[5])(CC[5a]C[6a])	128.8580	0.000	1	128.8580	0.000	1	128.8580	0.000	1	125.2470	4.955	83	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[6a]-3:N-2:	N[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NN)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]N)	N(CC[5a]C[6a])(NC[6a]Ni)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NN)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]N){1|C<3>,1|H<1>}	N(CC[5a]C[6a])(NC[6a]Ni)	126.0700	2.404	5	126.0700	5.780	5	126.0700	5.780	5	125.2470	4.955	83	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[6a]-3:N-2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[5a])	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CC[6a]N)	N(C[5a]C[5a]N[5a])(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[5a])	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CC[6a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(CC[5a]C[6a])	127.8790	0.000	1	127.8790	0.000	1	127.8790	0.000	1	125.2470	4.955	83	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(NHH)(NN)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN)	N(CC[5a]N)(NCH)	C(C[5a]C[5a]2)(NHH)(NN)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|C<4>}	N(CC[5a]N)(NCH)	114.9000	0.000	1	114.9000	0.000	1	114.9000	0.000	1	125.2470	4.955	83	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[6]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	N(C[6a]C[6a]2)(CC[5a]N[6])	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	N(C[6a]C[6a]2)(CC[5a]N[6])	125.4819	0.787	54	125.4819	0.619	54	125.4819	0.619	54	125.2470	4.955	83	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[6a]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]N)	N(CC[5a]C[6a])(CCHH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]N){1|C<4>}	N(CC[5a]C[6a])(CCHH)	124.4770	0.000	1	124.4770	0.000	1	125.9640	1.659	3	126.2848	1.136	5	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[6a]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N)	N(CC[5a]C[6a])(CCHH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N){1|C<4>}	N(CC[5a]C[6a])(CCHH)	126.7075	0.032	2	126.7075	0.001	2	125.9640	1.659	3	126.2848	1.136	5	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[6a]-3:N-2:	N[5a]-3:C[5a]-3:C-3:	C-3:N-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NN)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]N)	N(CC[5a]C[6a])(NNiCH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NN)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]N){1|C<3>,1|H<1>}	N(CC[5a]C[6a])(NNiCH)	126.7660	0.673	2	126.7660	0.453	2	126.7660	0.453	2	126.2848	1.136	5	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	4:3:	C[5a]-3:C-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	S-4:C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN)	N(SC[6a]OO)(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN){1|C<4>,1|H<1>,2|C<3>}	N(SC[6a]OO)(CC[5a]C)	117.5930	0.000	1	117.5930	0.000	1	117.5930	0.000	1	117.3555	6.630	4	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	4:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:C-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])2(NC)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]N)	N(CC[6a]HH)(CC[5a]2)	C(C[5a]C[5a]N[5a])2(NC)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]N){2|H<1>}	N(CC[6a]HH)(CC[5a]2)	118.4985	3.294	2	118.4985	10.853	2	118.4985	10.853	2	117.3555	6.630	4	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:3:2:	3:3:3:	4:3:	C[5a]-3:N-3:N-2:	C[5a]-3:C[5a]-3:C-3:	S-4:C-3:	C(C[5a]C[5a]2)(NHH)(NS)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNN)	N(SC[6a]OO)(CC[5a]N)	C(C[5a]C[5a]2)(NHH)(NS)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNN){2|C<3>}	N(SC[6a]OO)(CC[5a]N)	114.8320	0.000	1	114.8320	0.000	1	114.8320	0.000	1	117.3555	6.630	4	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	2:2:3:	3:2:	C[5a]-3:C-4:N-2:	N[5a]-2:N[5a]-2:C-3:	C-3:N-2:	C(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCN)	N(CC[5a]C)(NC)	C(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCN){1|Pt<4>,1|C<3>}	N(CC[5a]C)(NC)	126.4890	0.023	2	126.4890	0.001	2	126.4890	0.001	2	126.4890	0.001	2	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	2:2:3:	3:3:	C[5a]-3:C-4:N-2:	N[5a]-2:N[5a]-2:C-3:	C-3:N-3:	C(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCN)	N(CC[5a]C)(NCH)	C(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCN){1|C<3>,1|H<1>}	N(CC[5a]C)(NCH)	125.8610	0.000	1	126.1780	0.201	2	126.1780	0.201	2	126.0692	0.292	5	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	2:2:3:	3:3:	C[5a]-3:C-4:N-2:	N[5a]-2:N[5a]-2:C-3:	C-3:N-3:	C(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCN)	N(CC[5a]C)(NCH)	C(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCN){1|Pt<4>,1|C<3>}	N(CC[5a]C)(NCH)	126.4950	0.000	1	126.1780	0.201	2	126.1780	0.201	2	126.0692	0.292	5	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	2:2:3:	3:3:	C[5a]-3:C-4:N-2:	N[5a]-2:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]N[5a]S[5a])(CH3)(NN)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN)	N(CC[5a]C)(NCH)	C(C[5a]N[5a]S[5a])(CH3)(NN)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(NCH)	125.6660	0.522	2	125.6660	0.272	2	125.9967	0.464	3	126.0692	0.292	5	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	2:2:3:	3:3:	C[5a]-3:C-4:N-2:	N[5a]-2:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]N[5a]S[5a])(CH3)(NN)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN)	N(CC[5a]C)(NC[6a]H)	C(C[5a]N[5a]S[5a])(CH3)(NN)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(NC[6a]H)	126.6580	0.000	1	126.6580	0.000	1	125.9967	0.464	3	126.0692	0.292	5	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]N[5a])(CH3)(NO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCN)	N(CC[5a]C)(OH)	C(C[5a]C[5a]N[5a])(CH3)(NO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCN){1|C<3>,1|H<1>}	N(CC[5a]C)(OH)	116.5630	0.000	1	116.5630	0.000	1	115.6335	1.728	2	119.5510	28.397	24	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]N[5a])(CH3)(NO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCN)	N(CC[5a]C)(OP)	C(C[5a]C[5a]N[5a])(CH3)(NO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCN){1|C<4>}	N(CC[5a]C)(OP)	114.7040	0.000	1	114.7040	0.000	1	115.6335	1.728	2	119.5510	28.397	24	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a]-3:O[5a]-2:C-3:	C-3:N-2:	C(C[5a]C[5a]O[5a])(CH3)(NN)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCN)	N(CC[5a]C)(NC)	C(C[5a]C[5a]O[5a])(CH3)(NN)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCN){1|C<4>}	N(CC[5a]C)(NC)	115.3540	0.000	1	115.3540	0.000	1	115.3540	0.000	1	119.5510	28.397	24	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a]-3:O[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]O[5a])(CH3)(NO)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCN)	N(CC[5a]C)(OC)	C(C[5a]C[5a]O[5a])(CH3)(NO)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCN){2|C<3>}	N(CC[5a]C)(OC)	115.6590	0.829	2	115.6590	0.687	2	120.5472	31.843	14	119.5510	28.397	24	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a]-3:O[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]O[5a])(CH3)(NO)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCN)	N(CC[5a]C)(OH)	C(C[5a]C[5a]O[5a])(CH3)(NO)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCN){2|C<3>}	N(CC[5a]C)(OH)	115.9360	0.000	1	115.9360	0.000	1	120.5472	31.843	14	119.5510	28.397	24	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a]-3:O[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]O[5a])(CH3)(NO)	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(CCN)	N(CC[5a]C)(OH)	C(C[5a]C[5a]O[5a])(CH3)(NO)	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(CCN){1|C<4>,1|O<2>,3|H<1>}	N(CC[5a]C)(OH)	114.9240	0.000	1	114.9240	0.000	1	120.5472	31.843	14	119.5510	28.397	24	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a]-3:O[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]O[5a])(CH3)(NO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	N(CC[5a]C)(OC)	C(C[5a]C[5a]O[5a])(CH3)(NO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){1|C<4>,1|H<1>}	N(CC[5a]C)(OC)	116.6265	0.237	2	116.6265	0.056	2	120.5472	31.843	14	119.5510	28.397	24	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a]-3:O[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]O[5a])(CH3)(NO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	N(CC[5a]C)(OH)	C(C[5a]C[5a]O[5a])(CH3)(NO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){1|C<4>,1|H<1>}	N(CC[5a]C)(OH)	115.7910	0.697	2	115.7910	0.486	2	120.5472	31.843	14	119.5510	28.397	24	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a]-3:O[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]O[5a])(CHHN)(NO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	N(CC[5a]C)(OH)	C(C[5a]C[5a]O[5a])(CHHN)(NO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(OH)	126.0410	0.352	2	126.0410	0.124	2	120.5472	31.843	14	119.5510	28.397	24	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a]-3:O[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]O[5a])(CN[5a]HH)(NO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	N(CC[5a]C)(OC)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(NO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(OC)	127.1415	0.741	4	127.1415	0.549	4	120.5472	31.843	14	119.5510	28.397	24	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-2:	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	N(CC[5a]C)(NC)	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(NC)	115.0960	0.000	1	115.0960	0.000	1	122.8777	45.600	3	119.5510	28.397	24	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-2:	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	N(CC[5a]C)(NC[6])	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(NC[6])	126.7685	0.607	2	126.7685	0.369	2	122.8777	45.600	3	119.5510	28.397	24	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:O-2:	C(C[5a]C[5a]S[5a])(CH3)(NO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	N(CC[5a]C)(OC)	C(C[5a]C[5a]S[5a])(CH3)(NO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(OC)	116.0260	0.000	1	116.0260	0.000	1	116.0260	0.000	1	119.5510	28.397	24	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	N[5a]-3:N[5a]-2:C-3:	C-3:N-2:	C(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN)	N(CC[5a]C)(NC)	C(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN){2|C<3>}	N(CC[5a]C)(NC)	118.3440	0.096	2	118.3440	0.009	2	116.7607	7.525	3	119.5510	28.397	24	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:2:	C[5a]-3:C-4:N-2:	N[5a]-3:N[5a]-2:C-3:	C-3:N-2:	C(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCN)	N(CC[5a]C)(NC)	C(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCN){1|C<3>}	N(CC[5a]C)(NC)	113.5940	0.000	1	113.5940	0.000	1	116.7607	7.525	3	119.5510	28.397	24	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:3:	C[5a]-3:C-4:N-2:	C[5a]-3:N[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(CH3)(NN)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCN)	N(CC[5a]C)(NCH)	C(C[5a]C[5a]N[5a])(CH3)(NN)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCN){1|C<3>}	N(CC[5a]C)(NCH)	117.2410	0.000	1	117.2410	0.000	1	117.2410	0.000	1	115.4512	0.762	30	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:3:	C[5a]-3:C-4:N-2:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]O[5a])(CH3)(NN)	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(CCN)	N(CC[5a]C)(NC[6a]H)	C(C[5a]C[5a]O[5a])(CH3)(NN)	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(CCN){1|C<2>,2|C<3>}	N(CC[5a]C)(NC[6a]H)	114.0440	0.000	1	114.0440	0.000	1	115.2340	1.579	4	115.4512	0.762	30	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:3:	C[5a]-3:C-4:N-2:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]O[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	N(CC[5a]C)(NCH)	C(C[5a]C[5a]O[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(NCH)	116.3175	0.141	2	116.3175	0.020	2	115.2340	1.579	4	115.4512	0.762	30	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:3:	C[5a]-3:C-4:N-2:	C[5a]-3:O[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]O[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	N(CC[5a]C)(NC[6a]H)	C(C[5a]C[5a]O[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(NC[6a]H)	114.2570	0.000	1	114.2570	0.000	1	115.2340	1.579	4	115.4512	0.762	30	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:3:	C[5a]-3:C-4:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	N(CC[5a]C)(NCH)	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(NCH)	114.5830	0.000	1	114.5830	0.000	1	115.4143	0.581	25	115.4512	0.762	30	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:3:	C[5a]-3:C-4:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	N(CC[5a]C)(NNiC)	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(NNiC)	116.9805	0.272	2	116.9805	0.074	2	115.4143	0.581	25	115.4512	0.762	30	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:3:	C[5a]-3:C-4:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCN)	N(CC[5a]C)(NCH)	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCN){2|C<3>}	N(CC[5a]C)(NCH)	114.8743	0.481	6	114.8743	0.231	6	115.4143	0.581	25	115.4512	0.762	30	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:3:	C[5a]-3:C-4:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	N(CC[5a]C)(NCH)	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(NCH)	115.5705	0.617	13	115.5705	0.381	13	115.4143	0.581	25	115.4512	0.762	30	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:3:	C[5a]-3:C-4:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	N(CC[5a]C)(NC[6a]H)	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){1|C<4>,1|H<1>}	N(CC[5a]C)(NC[6a]H)	115.1190	0.232	2	115.0507	0.041	3	115.4143	0.581	25	115.4512	0.762	30	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:3:	C[5a]-3:C-4:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:N-3:	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	N(CC[5a]C)(NC[6a]H)	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(NC[6a]H)	114.9140	0.000	1	115.0507	0.041	3	115.4143	0.581	25	115.4512	0.762	30	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:2:3:	3:4:	C[5a]-3:C-4:N-2:	C[5a]-3:S[5a]-2:C-3:	C-3:C-4:	C(C[5a]C[5a]S[5a])(CH3)(NC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	N(CC[5a]C)(CCHH)	C(C[5a]C[5a]S[5a])(CH3)(NC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	N(CC[5a]C)(CCHH)	116.8840	0.000	1	116.8840	0.000	1	116.8840	0.000	1	116.8840	0.000	1	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:3:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-2:	C(C[5a]C[5a,6a]C[5a])(CH3)(NN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	N(CC[5a]C)(NC)	C(C[5a]C[5a,6a]C[5a])(CH3)(NN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){2|C<3>,2|H<1>}	N(CC[5a]C)(NC)	116.4100	0.834	3	116.4100	0.695	3	116.6326	0.467	5	118.5826	25.340	7	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:3:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:N-2:	C(C[5a]C[5a,6a]C[5a])(CH3)(NN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	N(CC[5a]C)(NC[5a])	C(C[5a]C[5a,6a]C[5a])(CH3)(NN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){2|C<3>,2|H<1>}	N(CC[5a]C)(NC[5a])	116.9665	0.326	2	116.9665	0.106	2	116.6326	0.467	5	118.5826	25.340	7	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:3:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:O-2:	C(C[5a]C[5a,6a]C[5a])(CF3)(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	N(CC[5a]C)(OH)	C(C[5a]C[5a,6a]C[5a])(CF3)(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]C)(OH)	129.9240	0.000	1	129.9240	0.000	1	123.4575	83.631	2	118.5826	25.340	7	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:3:3:	3:2:	C[5a]-3:C-4:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:O-2:	C(C[5a]C[5a,6a]C[5a])(CH3)(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	N(CC[5a]C)(OC)	C(C[5a]C[5a,6a]C[5a])(CH3)(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|N<3>,3|C<3>}	N(CC[5a]C)(OC)	116.9910	0.000	1	116.9910	0.000	1	123.4575	83.631	2	118.5826	25.340	7	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:3:3:	3:3:	C[5a]-3:C-4:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(NN[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	N(N[5a]C[5a]2)(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(NN[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){2|C<3>,2|H<1>}	N(N[5a]C[5a]2)(CC[5a]C)	115.5060	0.000	1	115.5060	0.000	1	115.5060	0.000	1	115.5890	1.030	5	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:3:3:	3:3:	C[5a]-3:C-4:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(CH3)(NN)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CCN)	N(CC[5a]C)(NC[6a]H)	C(C[5a]C[5a]2)(CH3)(NN)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CCN)	N(CC[5a]C)(NC[6a]H)	113.8770	0.000	1	113.8770	0.000	1	115.4180	1.836	3	115.5890	1.030	5	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:3:3:	3:3:	C[5a]-3:C-4:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(CH3)(NN)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCN)	N(CC[5a]C)(NCH)	C(C[5a]C[5a]2)(CH3)(NN)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCN){1|Cl<1>}	N(CC[5a]C)(NCH)	115.9540	0.000	1	115.9540	0.000	1	115.4180	1.836	3	115.5890	1.030	5	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:3:3:	3:3:	C[5a]-3:C-4:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]2)(CH3)(NN)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCN)	N(CC[5a]C)(NC[6a]H)	C(C[5a]C[5a]2)(CH3)(NN)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCN){1|Cl<1>}	N(CC[5a]C)(NC[6a]H)	116.4230	0.000	1	116.4230	0.000	1	115.4180	1.836	3	115.5890	1.030	5	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:3:3:	3:3:	C[5a]-3:C-4:N-2:	C[5a]-3:N[5a]-3:C-3:	C-3:N-3:	C(C[5a]C[5a]N[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN)	N(CC[5a]C)(NCH)	C(C[5a]C[5a]N[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN){2|H<1>}	N(CC[5a]C)(NCH)	116.1850	0.000	1	116.1850	0.000	1	116.1850	0.000	1	115.5890	1.030	5	121.4445	14.764	884	121.4445	14.764	884
930	727	941	0:SP2_SP2_SP2	C	C[5a]	N	3:4:2:	3:3:3:	3:4:	C[5a]-3:C-4:N-2:	C[5a]-3:C[5a]-3:C-3:	C-3:C-4:	C(C[5a]C[5a]2)(CH3)(NC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCN)	N(CC[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(NC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCN){1|H<1>}	N(CC[5a]C)(CCHH)	116.1750	0.000	1	116.1750	0.000	1	116.1750	0.000	1	116.1750	0.000	1	121.4445	14.764	884	121.4445	14.764	884
930	727	944	0:SP2_SP-NON_SP2	C	C[5a]	I	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:I-1:	N[5a,5a]-3:C[5a,6a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a,5a])(H)(I)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CHI)	I(CC[5a]H)	C(C[5a]C[5a,6a]N[5a,5a])(H)(I)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CHI){1|H<1>,1|N<3>,4|C<3>}	I(CC[5a]H)	126.4220	0.000	1	126.4220	0.000	1	126.4220	0.000	1	126.4220	0.000	1	120.4935	23.284	4	120.4935	23.284	4
930	727	944	0:SP2_SP-NON_SP2	C	C[5a]	I	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:I-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCH)(I)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCI)	I(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCH)(I)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCI){1|C<3>,1|C<4>}	I(CC[5a]C)	114.6080	0.000	1	114.6080	0.000	1	114.6080	0.000	1	118.5173	11.494	3	120.4935	23.284	4	120.4935	23.284	4
930	727	944	0:SP2_SP-NON_SP2	C	C[5a]	I	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:I-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(I)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]I)	I(CC[5a]C[6a])	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(I)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]I){1|H<1>,1|N<2>,2|C<3>}	I(CC[5a]C[6a])	120.4720	0.253	2	120.4720	0.064	2	120.4720	0.064	2	118.5173	11.494	3	120.4935	23.284	4	120.4935	23.284	4
930	727	945	0:SP2_SP2_SP3	C	C[5a]	P	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:P-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C-3:C-3:	C(C[5a]C[5a]2)(PC[6a]C)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COP)	P(C[6a]C[6a]2)(CC[5a]O)2	C(C[5a]C[5a]2)(PC[6a]C)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COP){1|C<3>,1|H<1>,1|S<2>}	P(C[6a]C[6a]2)(CC[5a]O)2	121.1970	0.905	2	121.1970	0.819	2	121.1970	0.819	2	121.1970	0.819	2	121.1970	0.819	2	121.1970	0.819	2
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHH)	H(CC[5a]H)	C(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHH){1|C<3>}	H(CC[5a]H)	112.5420	3.221	4	112.5420	10.374	4	112.5420	10.374	4	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[5])(N[5a]S[5a])(CHH)	H(CC[5a]H)	C(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[5])(N[5a]S[5a])(CHH){1|N<2>,2|C<3>}	H(CC[5a]H)	102.4315	3.266	2	102.4315	10.668	2	102.4315	10.668	2	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]S[5a])(H)(O)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6]S[5a])(H)(O)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHO){1|C<4>,1|H<1>,1|O<2>}	H(CC[5a]O)	117.8670	0.000	1	117.8670	0.000	1	117.8670	0.000	1	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CHO){1|C<3>}	H(CC[5a]O)	119.0560	0.000	1	119.0560	0.000	1	117.8206	0.446	7	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHO){1|C<4>,1|H<1>}	H(CC[5a]O)	117.2370	0.000	1	117.2370	0.000	1	117.8206	0.446	7	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHO){1|N<3>}	H(CC[5a]O)	118.0090	0.000	1	118.0090	0.000	1	117.8206	0.446	7	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO){1|C<3>,1|H<1>}	H(CC[5a]O)	117.1680	0.000	1	117.3580	0.072	2	117.8206	0.446	7	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO){2|H<1>}	H(CC[5a]O)	117.5480	0.000	1	117.3580	0.072	2	117.8206	0.446	7	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHO){1|C<4>}	H(CC[5a]O)	118.2300	0.000	1	118.2300	0.000	1	117.8206	0.446	7	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CHO){1|C<3>}	H(CC[5a]O)	117.4960	0.000	1	117.4960	0.000	1	117.8206	0.446	7	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CHO){1|H<1>,3|C<3>}	H(CC[5a]O)	118.3220	0.000	1	115.1583	7.507	3	116.1688	5.291	24	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CHO){4|C<3>}	H(CC[5a]O)	113.5765	0.008	2	115.1583	7.507	3	116.1688	5.291	24	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){1|B<3>,1|H<1>}	H(CC[5a]O)	114.8090	0.000	1	116.2374	5.303	20	116.1688	5.291	24	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){1|C<3>,1|C<4>}	H(CC[5a]O)	117.5690	0.359	4	116.2374	5.303	20	116.1688	5.291	24	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){1|C<3>,1|H<1>}	H(CC[5a]O)	117.7957	1.357	4	116.2374	5.303	20	116.1688	5.291	24	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){1|C<4>,1|H<1>}	H(CC[5a]O)	116.4292	1.588	5	116.2374	5.303	20	116.1688	5.291	24	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){2|C<3>}	H(CC[5a]O)	117.6670	0.000	1	116.2374	5.303	20	116.1688	5.291	24	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){2|H<1>}	H(CC[5a]O)	113.7334	2.843	5	116.2374	5.303	20	116.1688	5.291	24	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHO){1|C<3>}	H(CC[5a]O)	117.8270	0.000	1	117.8270	0.000	1	116.1688	5.291	24	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CHO){2|C<3>}	H(CC[5a]O)	118.1205	0.217	2	118.1205	0.047	2	117.4396	0.380	48	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CHO){4|C<3>}	H(CC[5a]O)	117.2990	0.000	1	117.2990	0.000	1	117.4396	0.380	48	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	H(CC[5a]O)	117.7110	0.000	1	117.8887	0.212	6	117.4396	0.380	48	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){1|C<3>,1|N<3>}	H(CC[5a]O)	118.6570	0.000	1	117.8887	0.212	6	117.4396	0.380	48	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){2|C<3>}	H(CC[5a]O)	117.6670	0.252	2	117.8887	0.212	6	117.4396	0.380	48	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){2|H<1>}	H(CC[5a]O)	117.8150	0.518	2	117.8887	0.212	6	117.4396	0.380	48	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|Br<1>,1|H<1>}	H(CC[5a]O)	117.8260	0.000	1	117.3109	0.379	37	117.4396	0.380	48	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	H(CC[5a]O)	117.5876	0.352	10	117.3109	0.379	37	117.4396	0.380	48	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	H(CC[5a]O)	117.2120	0.685	23	117.3109	0.379	37	117.4396	0.380	48	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|H<1>,1|N<3>}	H(CC[5a]O)	116.9750	0.555	3	117.3109	0.379	37	117.4396	0.380	48	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CHO){1|H<1>}	H(CC[5a]O)	117.8640	0.000	1	117.8640	0.000	1	117.4396	0.380	48	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHO){1|N<3>}	H(CC[5a]O)	117.8610	0.000	1	117.8610	0.000	1	117.4396	0.380	48	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(H)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHO)	H(CC[5a]O)	C(C[5a]N[5a]2)(H)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHO){2|C<3>}	H(CC[5a]O)	111.8070	0.000	1	111.8070	0.000	1	115.8677	12.370	3	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(H)(O)	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a])(CHO)	H(CC[5a]O)	C(C[5a]N[5a]2)(H)(O)	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a])(CHO){4|C<3>}	H(CC[5a]O)	117.8980	0.081	2	117.8980	0.006	2	115.8677	12.370	3	116.5213	8.267	89	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CHH)	H(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CHH){1|C<4>,1|U<8>}	H(CC[5a]H)	120.0180	0.154	2	120.0180	0.024	2	113.3988	31.185	6	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CHH)	H(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CHH){1|C<4>,1|H<1>}	H(CC[5a]H)	112.1295	0.025	2	112.1295	0.001	2	113.3988	31.185	6	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]W)(CHH)	H(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]W)(CHH){1|B<4>,1|C<4>}	H(CC[5a]H)	108.0490	2.794	2	108.0490	7.809	2	113.3988	31.185	6	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHH)	H(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHH){3|C<3>}	H(CC[5a]H)	117.7975	0.824	2	117.7975	0.679	2	114.6658	20.634	4	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]N[5a]Zn)(C[5a]C[5a]C)(CHH)	H(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]N[5a]Zn)(C[5a]C[5a]C)(CHH){1|C<4>,1|H<1>}	H(CC[5a]H)	111.5340	4.690	2	111.5340	21.992	2	114.6658	20.634	4	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]Ag)(N[5a]C[5a]H)(CHH)	H(CC[5a]H)	C(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]Ag)(N[5a]C[5a]H)(CHH){2|H<1>}	H(CC[5a]H)	99.5243	9.937	2	99.5243	98.748	2	115.3634	74.274	13	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[6a])2(CHH)	H(CC[5a]H)	C(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[6a])2(CHH){1|Cl<1>,1|P<4>,4|C<3>}	H(CC[5a]H)	120.9490	2.301	2	120.2167	0.836	9	115.3634	74.274	13	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[6a])2(CHH)	H(CC[5a]H)	C(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[6a])2(CHH){2|H<1>,4|C<3>}	H(CC[5a]H)	120.0074	0.053	7	120.2167	0.836	9	115.3634	74.274	13	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a]H)(CHH)	H(CC[5a]H)	C(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a]H)(CHH){1|C<3>,1|H<1>}	H(CC[5a]H)	109.3625	0.291	2	109.3625	0.084	2	115.3634	74.274	13	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:I-1:	N[5a,5a]-3:C[5a,6a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a,5a])(H)(I)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CHI)	H(CC[5a]I)	C(C[5a]C[5a,6a]N[5a,5a])(H)(I)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CHI){1|H<1>,1|N<3>,4|C<3>}	H(CC[5a]I)	116.7170	0.000	1	116.7170	0.000	1	116.7170	0.000	1	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5,5a]C[5a])(H)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(CHO)	H(CC[5a]O)	C(C[5a]C[5,5a]C[5a])(H)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(CHO){1|C<3>,2|C<4>,2|H<1>}	H(CC[5a]O)	118.7900	0.000	1	118.7900	0.000	1	118.7900	0.000	1	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5,5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5,5a]N[5a])(H)(O)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5,5a]N[5a])(H)(O)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(CHO){1|C<3>,1|H<1>,1|S<2>}	H(CC[5a]O)	118.2690	0.000	1	118.2690	0.000	1	118.2690	0.000	1	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6]-3:C[5a,6a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a,6])(H)(O)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a,6])(H)(O)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CHO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	H(CC[5a]O)	117.5360	0.000	1	117.5360	0.000	1	117.5360	0.000	1	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(H)(O)	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(H)(O)	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])(CHO){1|H<1>,5|C<3>}	H(CC[5a]O)	117.4900	0.000	1	117.4900	0.000	1	118.2267	0.573	3	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(H)(O)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[6a]N[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(H)(O)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[6a]N[5a])(CHO){1|C<4>,1|H<1>,3|C<3>}	H(CC[5a]O)	118.5950	0.576	2	118.5950	0.331	2	118.2267	0.573	3	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5,5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[3,5])(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5,5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[3,5])(CHO){1|H<1>,3|C<3>,3|C<4>}	H(CC[5a]O)	114.5390	0.000	1	114.5390	0.000	1	114.5390	0.000	1	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a,6])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a,6])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CHO){2|C<3>,2|H<1>,3|C<4>}	H(CC[5a]O)	117.1750	0.000	1	117.1750	0.000	1	117.1750	0.000	1	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CHO){1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]O)	115.0560	0.000	1	115.0560	0.000	1	116.7980	1.680	33	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(CHO){5|C<3>}	H(CC[5a]O)	116.1310	0.000	1	116.1310	0.000	1	116.7980	1.680	33	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHO){1|C<3>,1|O<2>,2|H<1>}	H(CC[5a]O)	117.4210	0.000	1	117.4210	0.000	1	116.7980	1.680	33	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]O)	117.7300	0.156	2	117.6743	0.021	3	116.7980	1.680	33	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO){2|H<1>,4|C<3>}	H(CC[5a]O)	117.5630	0.000	1	117.6743	0.021	3	116.7980	1.680	33	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]O)	117.4600	0.000	1	116.9509	1.906	7	116.7980	1.680	33	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]O)	117.9260	0.000	1	116.9509	1.906	7	116.7980	1.680	33	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){1|H<1>,3|C<3>}	H(CC[5a]O)	118.3240	0.000	1	116.9509	1.906	7	116.7980	1.680	33	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){2|C<3>,2|H<1>}	H(CC[5a]O)	116.2365	1.449	4	116.9509	1.906	7	116.7980	1.680	33	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]O)	117.1728	0.274	9	116.6965	2.216	17	116.7980	1.680	33	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|H<1>,3|C<3>}	H(CC[5a]O)	117.1560	0.062	3	116.6965	2.216	17	116.7980	1.680	33	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|N<3>,1|O<1>,2|C<3>}	H(CC[5a]O)	117.3010	0.000	1	116.6965	2.216	17	116.7980	1.680	33	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){2|C<3>,2|H<1>}	H(CC[5a]O)	115.1290	2.707	4	116.6965	2.216	17	116.7980	1.680	33	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CHO){1|C<4>,2|C<3>}	H(CC[5a]O)	116.5240	0.124	2	116.5240	0.015	2	116.7980	1.680	33	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(CHO){2|C<3>}	H(CC[5a]O)	117.1590	0.000	1	117.1590	0.000	1	116.7980	1.680	33	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CHO){1|B<4>,1|C<3>}	H(CC[5a]O)	116.9179	0.224	9	116.9179	0.050	9	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CHO){1|B<4>,1|C<3>}	H(CC[5a]O)	117.9460	0.000	1	117.9460	0.000	1	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<4>,1|S<4>}	H(CC[5a]O)	116.9570	0.177	2	116.9570	0.031	2	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO){1|C<3>,1|H<1>}	H(CC[5a]O)	117.8800	0.000	1	116.9605	1.691	2	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO){1|C<4>,1|H<1>}	H(CC[5a]O)	116.0410	0.000	1	116.9605	1.691	2	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CHO){1|C<4>}	H(CC[5a]O)	117.6135	0.136	2	117.6135	0.019	2	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO){1|C<3>,1|C<4>}	H(CC[5a]O)	115.1297	0.433	3	115.7313	1.573	4	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO){1|C<3>,1|H<1>}	H(CC[5a]O)	117.5360	0.000	1	115.7313	1.573	4	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CHO){1|C<3>,1|C<4>}	H(CC[5a]O)	117.0370	0.000	1	117.0370	0.000	1	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(CHO){1|H<1>}	H(CC[5a]O)	118.2870	0.000	1	118.2870	0.000	1	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO){1|C<4>}	H(CC[5a]O)	118.0950	0.167	2	117.8383	0.212	3	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO){1|H<1>}	H(CC[5a]O)	117.3250	0.000	1	117.8383	0.212	3	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHO){1|H<1>}	H(CC[5a]O)	117.1845	0.965	2	117.1845	0.932	2	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CHO){1|H<1>,3|C<3>}	H(CC[5a]O)	118.0630	0.000	1	118.0630	0.000	1	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CHO){1|N<2>,2|C<3>}	H(CC[5a]O)	117.9015	0.240	2	117.9015	0.057	2	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,1|O<2>}	H(CC[5a]O)	119.5780	0.000	1	119.5780	0.000	1	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CHO){1|H<1>,3|C<3>}	H(CC[5a]O)	116.8735	0.026	2	116.8735	0.001	2	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){1|H<1>,3|C<3>}	H(CC[5a]O)	117.7920	0.272	2	117.6597	0.095	6	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){1|I<1>,3|C<3>}	H(CC[5a]O)	117.4600	0.000	1	117.6597	0.095	6	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){4|C<3>}	H(CC[5a]O)	117.6380	0.403	3	117.6597	0.095	6	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(CHO){1|H<1>,3|C<3>}	H(CC[5a]O)	117.4990	0.181	2	117.4990	0.033	2	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHO){3|C<3>}	H(CC[5a]O)	116.6510	0.000	1	116.6510	0.000	1	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	H(CC[5a]O)	117.0128	2.119	16	117.0128	4.491	16	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHO){2|C<3>}	H(CC[5a]O)	116.8130	0.000	1	116.8130	0.000	1	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(CHO){1|C<4>,3|C<3>}	H(CC[5a]O)	117.6450	0.000	1	117.6450	0.000	1	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO){4|C<3>}	H(CC[5a]O)	117.8315	0.375	2	117.8315	0.141	2	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHO){3|C<3>}	H(CC[5a]O)	117.6820	0.000	1	117.6820	0.000	1	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO){1|C<3>}	H(CC[5a]O)	117.3837	0.566	4	117.3837	0.321	4	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO){1|C<3>}	H(CC[5a]O)	117.1870	0.530	4	117.3360	0.199	7	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO){1|C<4>}	H(CC[5a]O)	117.5347	0.268	3	117.3360	0.199	7	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHO){1|C<3>}	H(CC[5a]O)	117.6160	0.117	2	117.6160	0.014	2	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)2(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)2(CHO){1|C<3>}	H(CC[5a]O)	117.1000	0.000	1	117.1000	0.000	1	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]H)2(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]H)2(CHO){1|C<3>}	H(CC[5a]O)	114.4040	0.000	1	114.4040	0.000	1	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(CHO){1|C<3>,2|C<4>}	H(CC[5a]O)	116.6820	0.000	1	116.6820	0.000	1	117.1964	1.427	79	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CHO){2|C<4>}	H(CC[5a]O)	116.9170	0.000	1	116.9170	0.000	1	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHO){2|C<3>}	H(CC[5a]O)	117.6560	0.000	1	117.6560	0.000	1	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	H(CC[5a]O)	118.6910	0.396	4	118.6910	0.157	4	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]S)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	H(CC[5a]O)	118.9200	0.000	1	118.9200	0.000	1	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHO){1|C<3>,1|N<3>}	H(CC[5a]O)	115.7610	0.000	1	115.7610	0.000	1	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	H(CC[5a]O)	118.7350	0.000	1	118.7350	0.000	1	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){1|C<3>,1|C<4>}	H(CC[5a]O)	117.5117	0.233	3	117.3570	0.581	6	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|C<4>}	H(CC[5a]O)	117.5300	0.000	1	117.3570	0.581	6	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|H<1>}	H(CC[5a]O)	117.0385	1.579	2	117.3570	0.581	6	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(CHO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(CC[5a]O)	116.8840	0.000	1	116.8840	0.000	1	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){1|C<3>,1|H<1>}	H(CC[5a]O)	111.1910	3.860	3	113.2668	15.541	5	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){1|C<4>,1|H<1>}	H(CC[5a]O)	116.2200	0.000	1	113.2668	15.541	5	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){2|H<1>}	H(CC[5a]O)	116.5410	0.000	1	113.2668	15.541	5	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	H(CC[5a]O)	116.4683	1.816	10	116.6245	2.275	45	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	H(CC[5a]O)	116.6706	1.458	34	116.6245	2.275	45	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|H<1>,1|I<1>}	H(CC[5a]O)	116.6160	0.000	1	116.6245	2.275	45	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHO){1|Br<1>,1|H<1>}	H(CC[5a]O)	119.2890	0.000	1	119.2890	0.000	1	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHO){1|C<3>}	H(CC[5a]O)	117.2130	0.000	1	117.2130	0.000	1	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,2|C<4>}	H(CC[5a]O)	117.4935	0.551	2	117.4935	0.303	2	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|C<3>,1|O<2>}	H(CC[5a]O)	114.0900	0.000	1	117.0753	6.700	3	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|Cl<1>,1|C<2>}	H(CC[5a]O)	118.6950	0.000	1	117.0753	6.700	3	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|Cl<1>,1|H<1>}	H(CC[5a]O)	118.4410	0.000	1	117.0753	6.700	3	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(CHO){5|C<3>}	H(CC[5a]O)	116.6685	0.269	2	116.6685	0.073	2	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CHO){2|C<3>}	H(CC[5a]O)	117.5460	0.000	1	117.5460	0.000	1	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHO){1|H<1>}	H(CC[5a]O)	117.6430	0.000	1	117.6430	0.000	1	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHO){1|C<4>}	H(CC[5a]O)	116.4790	0.346	3	116.4790	0.119	3	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHO){1|C<4>}	H(CC[5a]O)	117.8930	0.000	2	117.8930	0.000	2	116.7644	3.471	82	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5,5a]C[5a])(H)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])(CHO)	H(CC[5a]O)	C(C[5a]N[5,5a]C[5a])(H)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])(CHO){2|C<4>,2|H<1>,3|C<3>}	H(CC[5a]O)	117.4545	0.045	2	117.4545	0.002	2	117.4545	0.002	2	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,5a]C[5a])(H)(O)	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(CHO)	H(CC[5a]O)	C(C[5a]N[5a,5a]C[5a])(H)(O)	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(CHO){1|S<2>,3|C<3>}	H(CC[5a]O)	115.2590	1.543	2	115.2590	2.381	2	115.2590	2.381	2	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(CC[5a]O)	118.7504	0.406	7	118.7504	0.165	7	118.1786	1.412	9	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(CHO){1|C<4>,2|C<3>,2|H<1>}	H(CC[5a]O)	116.2490	0.000	1	116.2490	0.000	1	118.1786	1.412	9	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CHO){2|C<4>,3|H<1>}	H(CC[5a]O)	116.1050	0.000	1	116.1050	0.000	1	118.1786	1.412	9	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO)	H(CC[5a]O)	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO){1|H<1>,4|C<3>}	H(CC[5a]O)	119.4853	4.029	4	119.4853	16.235	4	118.0063	16.401	6	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|H<1>,2|C<3>}	H(CC[5a]O)	113.1710	0.000	1	113.1710	0.000	1	118.0063	16.401	6	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CHO)	H(CC[5a]O)	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CHO){1|H<1>,2|C<3>}	H(CC[5a]O)	116.9260	0.000	1	116.9260	0.000	1	118.0063	16.401	6	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO){4|C<3>}	H(CC[5a]O)	118.4800	0.000	1	118.4800	0.000	1	117.9048	0.640	5	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHO){2|C<3>,2|H<1>}	H(CC[5a]O)	116.5970	0.000	1	116.5970	0.000	1	117.9048	0.640	5	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	H(CC[5a]O)	117.9140	0.102	2	117.9140	0.010	2	117.9048	0.640	5	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHO){2|C<3>}	H(CC[5a]O)	118.6190	0.000	1	118.6190	0.000	1	117.9048	0.640	5	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:S-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(S)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHS)	H(CC[5a]S)	C(C[5a]C[5a]N[5a])(H)(S)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHS){2|C<4>}	H(CC[5a]S)	113.6690	0.000	1	113.6690	0.000	1	113.6690	0.000	1	116.8298	7.387	251	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	2:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(NN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]N[5a]S[5a])(NN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	121.2210	0.000	1	121.2210	0.000	1	121.2210	0.000	1	121.2210	0.000	1	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]O[5a])(NO)(H)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6]O[5a])(NO)(H)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])(CHN){2|C<4>,2|H<1>}	H(CC[5a]N)	121.0090	0.000	1	121.0090	0.000	1	121.0090	0.000	1	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]S[5a])(NC[5a])(H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6]S[5a])(NC[5a])(H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHN){1|C<4>,1|H<1>,1|O<2>}	H(CC[5a]N)	120.3280	0.000	1	120.3280	0.000	1	120.3280	0.000	1	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN){1|C<3>}	H(CC[5a]N)	119.4447	0.202	3	119.4447	0.041	3	120.7909	8.943	10	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CHN){1|H<1>,3|C<3>}	H(CC[5a]N)	119.1540	0.000	1	119.1540	0.000	1	120.7909	8.943	10	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	118.9635	0.810	2	119.2633	0.597	3	120.7909	8.943	10	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	119.8630	0.000	1	119.2633	0.597	3	120.7909	8.943	10	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN){1|C<3>}	H(CC[5a]N)	119.8410	0.000	1	119.8410	0.000	1	120.7909	8.943	10	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	126.3950	0.615	2	126.3950	0.378	2	120.7909	8.943	10	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	117.8170	0.000	1	118.3190	0.504	2	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	118.8210	0.000	1	118.3190	0.504	2	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	118.8290	0.000	1	118.5839	0.781	9	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	H(CC[5a]N)	120.6320	0.000	1	118.5839	0.781	9	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	118.2563	0.455	7	118.5839	0.781	9	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	114.1470	0.205	2	114.1470	0.042	2	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	114.7666	4.997	7	115.8777	17.399	11	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	117.8222	0.357	4	115.8777	17.399	11	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CHN){2|C<3>}	H(CC[5a]N)	119.1470	0.000	1	119.1470	0.000	1	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	119.9390	0.502	2	119.3746	1.646	50	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	119.1594	0.994	8	119.3746	1.646	50	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	H(CC[5a]N)	120.1834	1.388	17	119.3746	1.646	50	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	118.8025	1.023	23	119.3746	1.646	50	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	119.3820	0.000	1	118.8804	5.042	33	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	H(CC[5a]N)	118.2709	2.778	19	118.8804	5.042	33	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	119.7327	0.684	13	118.8804	5.042	33	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NN[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NN[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	H(CC[5a]N)	108.3710	0.000	1	115.4460	37.561	3	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NN[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NN[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	118.9835	0.196	2	115.4460	37.561	3	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|Cl<1>,1|H<1>}	H(CC[5a]N)	115.9170	0.000	1	117.0035	5.228	4	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	H(CC[5a]N)	118.0585	3.351	2	117.0035	5.228	4	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	115.9800	0.000	1	117.0035	5.228	4	118.5402	6.206	115	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CHN){1|C<3>,1|S<2>}	H(CC[5a]N)	118.8268	0.374	10	118.8268	0.140	10	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN){2|C<3>}	H(CC[5a]N)	118.7610	0.000	1	118.7610	0.000	1	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	118.7510	0.116	2	118.7510	0.013	2	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	118.2164	0.309	5	118.4484	0.311	18	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	119.0950	0.355	2	118.4484	0.311	18	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Cl<1>,1|H<1>}	H(CC[5a]N)	119.3780	0.000	1	118.4484	0.311	18	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	118.3422	0.547	10	118.4484	0.311	18	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	118.9300	0.000	1	118.9300	0.000	1	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Br<1>,1|H<1>}	H(CC[5a]N)	118.8480	0.055	2	118.6317	1.015	19	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	119.4040	0.140	2	118.6317	1.015	19	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	117.0525	2.104	2	118.6317	1.015	19	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Cl<1>,1|H<1>}	H(CC[5a]N)	118.8035	0.162	2	118.6317	1.015	19	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	118.7078	0.861	11	118.6317	1.015	19	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	119.1705	0.169	2	117.9127	4.761	3	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	115.3970	0.000	1	117.9127	4.761	3	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN){2|C<3>}	H(CC[5a]N)	118.4920	0.000	1	118.4920	0.000	1	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<2>,1|H<1>}	H(CC[5a]N)	118.9110	0.000	1	118.4013	2.082	34	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	119.2362	0.527	4	118.4013	2.082	34	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	118.5750	0.489	3	118.4013	2.082	34	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|H<1>,1|N<3>}	H(CC[5a]N)	117.9068	2.028	10	118.4013	2.082	34	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	118.4372	1.285	16	118.4013	2.082	34	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Br<1>,1|H<1>}	H(CC[5a]N)	118.9372	1.109	5	119.0810	2.676	43	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	120.0368	0.606	5	119.0810	2.676	43	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	118.7680	0.345	3	119.0810	2.676	43	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	118.9769	1.862	30	119.0810	2.676	43	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	120.1720	0.000	1	120.0806	0.062	5	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|H<1>,1|N<3>}	H(CC[5a]N)	119.7400	0.000	1	120.0806	0.062	5	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	120.1637	0.227	3	120.0806	0.062	5	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NN[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NN[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	119.9700	0.000	1	119.9700	0.000	1	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	115.4070	0.000	1	115.4070	0.000	1	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CHN){1|Cl<1>}	H(CC[5a]N)	116.2310	0.000	1	116.2310	0.000	1	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CHN)	H(CC[5a]N)	121.1060	0.000	1	121.1060	0.000	1	118.7306	1.872	141	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	116.3690	1.992	3	116.3690	3.969	3	118.7273	4.271	27	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	118.4665	0.063	2	118.4665	0.004	2	118.7273	4.271	27	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NC[6a])(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]N[5a]2)(NC[6a])(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	118.9998	0.918	6	118.9998	0.842	6	118.7273	4.271	27	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NC[6a])(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]N[5a]2)(NC[6a])(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	118.4930	2.916	3	118.4930	8.504	3	118.7273	4.271	27	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	121.1810	0.852	4	121.1810	0.726	4	118.7273	4.271	27	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	118.5194	2.387	5	118.5194	5.698	5	118.7273	4.271	27	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]Sn)(N[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]Sn)(N[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	115.3060	0.000	1	115.3060	0.000	1	118.7273	4.271	27	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NO)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]N[5a]2)(NO)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN){1|H<1>,1|N<3>}	H(CC[5a]N)	119.1640	1.206	3	119.1640	1.453	3	118.7273	4.271	27	118.7390	4.134	295	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]2)(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]2)(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CHN){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]N)	118.2180	0.000	1	118.2180	0.000	1	118.2180	0.000	1	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	H(CC[5a]N)	118.4310	0.000	1	118.4310	0.000	1	118.4965	2.047	66	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NC[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NC[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	H(CC[5a]N)	118.5797	0.981	3	118.5797	0.963	3	118.4965	2.047	66	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN){1|H<1>,2|C<3>}	H(CC[5a]N)	118.1225	0.351	2	118.1225	0.124	2	118.4965	2.047	66	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN){2|C<3>,2|H<1>}	H(CC[5a]N)	119.2757	0.145	3	119.2757	0.021	3	118.4965	2.047	66	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]N)	118.6317	0.767	4	118.9280	0.601	42	118.4965	2.047	66	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	H(CC[5a]N)	118.9592	0.779	38	118.9280	0.601	42	118.4965	2.047	66	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CHN){1|H<1>,2|C<3>}	H(CC[5a]N)	113.0880	0.000	1	113.0880	0.000	1	118.4965	2.047	66	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN){1|H<1>,2|C<3>}	H(CC[5a]N)	118.6705	0.260	2	118.6705	0.067	2	118.4965	2.047	66	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NN[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NN[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN){1|H<1>,3|C<3>}	H(CC[5a]N)	119.4020	0.000	1	119.4020	0.000	1	118.4965	2.047	66	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NN[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NN[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	H(CC[5a]N)	119.3690	0.000	1	119.3690	0.000	1	118.4965	2.047	66	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]N)	116.8975	1.994	6	116.3323	3.940	8	118.4965	2.047	66	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	H(CC[5a]N)	114.6365	0.190	2	116.3323	3.940	8	118.4965	2.047	66	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]N)	118.5630	0.000	1	118.5630	0.000	1	118.4965	2.047	66	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CHN){1|H<1>,2|C<3>}	H(CC[5a]N)	119.1300	0.000	1	119.1300	0.000	1	118.4965	2.047	66	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]N[5a])(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(CHN){1|H<1>,3|C<3>}	H(CC[5a]N)	118.9145	0.182	2	118.9145	0.033	2	118.9145	0.033	2	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[5a])(H)	C[5a](C[5a]N[5a]C)2(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NC[5a])(H)	C[5a](C[5a]N[5a]C)2(CHN){1|C<3>}	H(CC[5a]N)	116.1180	0.000	1	116.1180	0.000	1	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[5a])(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NC[5a])(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<3>}	H(CC[5a]N)	119.4900	0.000	1	119.4900	0.000	1	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CHN){1|B<4>,1|C<3>}	H(CC[5a]N)	118.3270	0.874	2	118.3270	0.764	2	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHN){3|C<3>}	H(CC[5a]N)	119.1760	0.000	1	119.1760	0.000	1	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHN){2|C<3>}	H(CC[5a]N)	116.6200	0.000	1	116.6200	0.000	1	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<3>}	H(CC[5a]N)	118.6165	0.200	2	118.6165	0.040	2	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHN){1|H<1>}	H(CC[5a]N)	119.4373	0.377	4	119.4373	0.142	4	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN){1|H<1>,2|C<3>}	H(CC[5a]N)	118.3950	0.000	1	118.3950	0.000	1	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHN){3|C<3>}	H(CC[5a]N)	120.2230	0.000	1	120.2230	0.000	1	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<3>,1|C<4>}	H(CC[5a]N)	112.6620	0.000	1	115.9040	21.021	2	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<3>}	H(CC[5a]N)	119.1460	0.000	1	115.9040	21.021	2	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<3>}	H(CC[5a]N)	119.7183	0.656	3	119.8306	0.344	5	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<4>}	H(CC[5a]N)	119.9990	0.648	2	119.8306	0.344	5	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NN[5])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NN[5])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN){1|H<1>,2|C<3>}	H(CC[5a]N)	120.3960	0.000	1	120.3960	0.000	1	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NN[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NN[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN){1|C<3>}	H(CC[5a]N)	113.6180	0.000	1	113.6180	0.000	1	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHN){1|H<1>}	H(CC[5a]N)	119.7210	0.000	1	119.7210	0.000	1	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHN){3|C<3>}	H(CC[5a]N)	119.6020	0.349	2	119.6020	0.122	2	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<3>}	H(CC[5a]N)	119.2010	0.000	1	118.9632	0.193	9	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<4>}	H(CC[5a]N)	118.9335	0.459	8	118.9632	0.193	9	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN){1|C<4>}	H(CC[5a]N)	119.4825	0.067	2	119.4825	0.005	2	118.7890	2.694	37	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	H(CC[5a]N)	117.1490	0.000	1	117.1490	0.000	1	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	118.4753	0.848	7	118.0265	0.704	24	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	117.8409	0.945	7	118.0265	0.704	24	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	117.8422	0.710	10	118.0265	0.704	24	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHN){1|C<3>}	H(CC[5a]N)	117.4040	0.000	1	117.4040	0.000	1	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[3x6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[3x6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	119.0415	0.093	2	119.0415	0.009	2	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	H(CC[5a]N)	117.6050	0.000	1	117.6050	0.000	1	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	118.1370	0.117	2	118.1370	0.014	2	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	H(CC[5a]N)	119.6950	0.000	1	119.6950	0.000	1	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	H(CC[5a]N)	116.7002	1.803	5	116.7002	3.250	5	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	119.3750	0.300	3	119.3750	0.090	3	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	H(CC[5a]N)	118.1760	0.000	1	118.1760	0.000	1	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	117.7588	0.609	5	117.2522	0.669	10	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	116.7456	0.701	5	117.2522	0.669	10	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CHN){2|C<3>}	H(CC[5a]N)	119.8340	0.000	1	119.8340	0.000	1	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN){1|C<3>,1|N<3>}	H(CC[5a]N)	116.4180	0.000	1	116.4180	0.000	1	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	H(CC[5a]N)	118.5980	0.000	1	118.5980	0.000	1	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CHN){3|C<3>}	H(CC[5a]N)	117.8840	0.000	1	117.8840	0.000	1	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CHN){1|C<4>}	H(CC[5a]N)	118.6820	0.000	1	118.6820	0.000	1	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	H(CC[5a]N)	116.8890	0.242	2	116.8890	0.058	2	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	118.4921	0.901	14	117.5899	3.618	59	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	118.1578	1.732	17	117.5899	3.618	59	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	116.7941	2.079	28	117.5899	3.618	59	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN){2|C<3>}	H(CC[5a]N)	118.6615	1.242	2	118.6615	1.544	2	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CHN){2|C<3>}	H(CC[5a]N)	119.7897	0.332	4	119.7897	0.110	4	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	H(CC[5a]N)	119.5045	0.549	2	119.4790	0.119	4	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	119.4535	0.228	2	119.4790	0.119	4	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	H(CC[5a]N)	117.1615	0.166	2	117.1615	0.028	2	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	120.0247	1.001	4	120.0247	1.001	4	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|O<2>}	H(CC[5a]N)	117.2550	2.314	8	117.2550	5.357	8	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHN){1|C<4>}	H(CC[5a]N)	121.5685	0.060	2	121.5685	0.004	2	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>}	H(CC[5a]N)	120.4550	0.000	1	120.5060	0.064	3	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN){1|H<1>}	H(CC[5a]N)	120.5315	0.351	2	120.5060	0.064	3	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN[5])(H)	C[5a](C[5a]N[5a]S)(N[5a]C[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN[5])(H)	C[5a](C[5a]N[5a]S)(N[5a]C[5a]C)(CHN){1|C<4>}	H(CC[5a]N)	118.1320	0.000	1	118.1320	0.000	1	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NS)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NS)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHN){2|C<3>}	H(CC[5a]N)	117.5800	0.000	1	117.5800	0.000	1	117.9824	2.874	148	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(NN)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CHN)	H(CC[5a]N)	C(C[5a]N[5a,6a]C[5a])(NN)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CHN){2|H<1>,4|C<3>}	H(CC[5a]N)	117.8620	0.000	1	117.8620	0.000	1	117.8620	0.000	1	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	117.6780	0.000	1	117.6780	0.000	1	117.5896	1.997	18	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	118.5450	1.176	3	117.7258	3.606	4	117.5896	1.997	18	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	115.2680	0.000	1	117.7258	3.606	4	117.5896	1.997	18	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|Br<1>,1|C<4>}	H(CC[5a]N)	116.1920	0.000	1	116.3470	0.019	3	117.5896	1.997	18	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	116.4245	0.049	2	116.3470	0.019	3	117.5896	1.997	18	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	116.5950	0.000	1	116.5950	0.000	1	117.5896	1.997	18	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	117.9073	1.218	3	117.9073	1.485	3	117.5896	1.997	18	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|Br<1>,1|C<4>}	H(CC[5a]N)	116.5910	0.000	1	116.6730	0.010	3	117.5896	1.997	18	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	116.7140	0.102	2	116.6730	0.010	3	117.5896	1.997	18	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	119.5410	0.151	2	119.5410	0.023	2	117.5896	1.997	18	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHN){2|C<3>}	H(CC[5a]N)	119.5720	0.000	1	119.5720	0.000	1	117.5896	1.997	18	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OB)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(OB)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){2|H<1>}	H(CC[5a]O)	118.6500	0.000	1	118.6500	0.000	1	118.0865	0.635	2	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OIr)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(OIr)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){2|H<1>}	H(CC[5a]O)	117.5230	0.000	1	117.5230	0.000	1	118.0865	0.635	2	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OCo)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(OCo)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHO){2|H<1>}	H(CC[5a]O)	120.4544	0.060	5	120.4544	0.004	5	119.9619	0.523	8	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OCu)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(OCu)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHO){2|H<1>}	H(CC[5a]O)	119.6470	0.000	1	119.6470	0.000	1	119.9619	0.523	8	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OPd)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(OPd)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHO){2|H<1>}	H(CC[5a]O)	119.0110	0.000	1	119.0110	0.000	1	119.9619	0.523	8	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(ORu)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CHO)	H(CC[5a]O)	C(C[5a]C[5a]N[5a])(ORu)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CHO){2|H<1>}	H(CC[5a]O)	118.7650	0.000	1	118.7650	0.000	1	119.9619	0.523	8	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(SRu)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)(CHS)	H(CC[5a]S)	C(C[5a]C[5a]N[5a])(SRu)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)(CHS){2|C<4>}	H(CC[5a]S)	118.6585	0.176	2	118.6585	0.031	2	118.6585	0.031	2	118.2494	2.637	285	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCH){1|C<4>,1|H<1>}	H(CC[5a]C)	116.2830	0.238	2	116.2830	0.056	2	117.0412	2.311	6	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]N[5a])2(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]N[5a])2(CCH){1|Mo<8>}	H(CC[5a]C)	118.0985	0.729	2	118.0985	0.531	2	117.0412	2.311	6	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[5a]H)(H)	C[5a](N[5a]N[5a])2(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CC[5a]H)(H)	C[5a](N[5a]N[5a])2(CCH){1|Mn<6>}	H(CC[5a]C)	114.8180	0.000	1	114.8180	0.000	1	117.0412	2.311	6	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	118.6660	0.000	1	118.6660	0.000	1	117.0412	2.311	6	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:C-3:	C-3:	C(C[5a]N[5a]O[5a])(CCH)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]O[5a])(CCH)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCH){1|C<4>}	H(CC[5a]C)	110.0175	0.098	2	110.0175	0.010	2	116.7415	8.038	19	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:C-3:	C-3:	C(C[5a]N[5a]O[5a])(CC[6a]2)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]O[5a])(CC[6a]2)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	114.4310	0.000	1	114.4310	0.000	1	116.7415	8.038	19	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:C-3:	C-3:	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	118.0044	0.426	12	118.0044	0.181	12	116.7415	8.038	19	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:C-3:	C-3:	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	120.2910	0.000	1	120.2910	0.000	1	116.7415	8.038	19	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:C-3:	C-3:	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCH){1|C<3>}	H(CC[5a]C)	118.0310	0.000	1	118.0310	0.000	1	116.7415	8.038	19	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:C-3:	C-3:	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]S[5a])(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]O[5a])(CC[6a]H)(H)	C[5a](N[5a]S[5a])(O[5a]C[5a])(CCH){1|O<1>}	H(CC[5a]C)	113.1150	0.000	1	113.1150	0.000	1	116.7415	8.038	19	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:C-3:	C-3:	C(C[5a]N[5a]O[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]O[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	116.1330	0.000	1	116.1330	0.000	1	116.7415	8.038	19	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(CCC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]S[5a])(CCC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	116.3200	0.000	1	116.3200	0.000	1	115.4660	11.968	12	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]S[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	119.0740	0.000	1	119.0740	0.000	1	115.4660	11.968	12	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]S[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	115.0358	4.249	6	115.0358	18.050	6	115.4660	11.968	12	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(CC[6a]H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]S[5a])(CC[6a]H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCH){1|N<3>}	H(CC[5a]C)	117.4975	0.361	2	117.4975	0.131	2	115.4660	11.968	12	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(CC[6a]S)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]S[5a])(CC[6a]S)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	112.4940	0.696	2	112.4940	0.484	2	115.4660	11.968	12	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	2:2:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(NCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHN)	H(CC[5a]N)	C(C[5a]N[5a]S[5a])(NCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHN){2|C<3>}	H(CC[5a]N)	118.2220	0.000	1	118.2220	0.000	1	118.2220	0.000	1	116.4250	8.279	38	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(CC[5x3,5x5,20x6]C)(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(CC[5x3,5x5,20x6]C)(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	115.4820	0.000	1	115.4820	0.000	1	115.4820	0.000	1	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5]C[5,6a]C[5])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5]C[5,6a]C[5])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	114.9655	1.421	2	114.3790	1.238	4	114.3790	1.238	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5]C[5,6a]C[5])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5]C[5,6a]C[5])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H){1|C<4>,1|H<1>}	H(CC[5a]C[5])	114.1930	0.000	1	114.3790	1.238	4	114.3790	1.238	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5]C[5,6a]C[5])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5]C[5,6a]C[5])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H){2|H<1>}	H(CC[5a]C[5])	113.3920	0.000	1	114.3790	1.238	4	114.3790	1.238	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5]C[5,6a]C[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5]C[5,6a]C[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	114.8280	0.000	1	113.8835	1.784	2	114.4107	1.726	3	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5]C[5,6a]C[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5]C[5,6a]C[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){2|H<1>}	H(CC[5a]C[5])	112.9390	0.000	1	113.8835	1.784	2	114.4107	1.726	3	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5]C[5,6a]O[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5]C[5,6a]O[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|Br<1>,1|H<1>}	H(CC[5a]C[5])	115.4650	0.000	1	115.4650	0.000	1	114.4107	1.726	3	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5]C[5]N[5])(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5]C[5]N[5])(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CC[5]H){2|H<1>}	H(CC[5a]C[5])	116.9430	0.000	1	116.9430	0.000	1	116.9430	0.000	1	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]S[5a])(CC[6a]H)(H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6]S[5a])(CC[6a]H)(H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCH){1|C<4>,1|H<1>,1|O<2>}	H(CC[5a]C)	114.7620	0.000	1	114.7620	0.000	1	114.7620	0.000	1	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]N[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH){2|C<3>,2|H<1>}	H(CC[5a]C)	117.3115	0.565	2	117.3115	0.319	2	117.5677	0.356	3	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(CHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]N[5a])(CHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH){1|C<4>,1|N<3>,2|N<2>}	H(CC[5a]C)	118.0800	0.000	1	118.0800	0.000	1	117.5677	0.356	3	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]O[5a])(CC[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]O[5a])(CC[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(CCH){1|H<1>,2|C<3>}	H(CC[5a]C)	115.9820	0.000	1	115.9820	0.000	1	116.5002	0.261	9	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]O[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]O[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH){1|O<1>,1|O<2>,2|C<3>}	H(CC[5a]C)	116.2550	0.000	1	116.2550	0.000	1	116.5002	0.261	9	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]O[5a])(CC[6a]N)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]O[5a])(CC[6a]N)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH){1|H<1>,3|C<3>}	H(CC[5a]C)	116.3880	0.000	1	116.3880	0.000	1	116.5002	0.261	9	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]O[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]O[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH){1|H<1>,1|N<2>,2|C<3>}	H(CC[5a]C)	116.6990	0.000	1	116.6462	0.324	6	116.5002	0.261	9	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]O[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]O[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH){1|H<1>,3|C<3>}	H(CC[5a]C)	116.6356	0.636	5	116.6462	0.324	6	116.5002	0.261	9	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]S[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]S[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH){1|H<1>,3|C<3>}	H(CC[5a]C)	119.0190	1.717	2	119.0190	2.948	2	119.0190	2.948	2	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CBrC)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CBrC)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|H<1>,1|S<4>}	H(CC[5a]C)	114.1390	0.000	1	114.1390	0.000	1	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|H<1>,1|S<4>}	H(CC[5a]C)	116.3120	0.058	2	116.3120	0.003	2	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH){1|C<4>}	H(CC[5a]C)	115.8255	0.596	6	115.8255	0.355	6	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH){1|C<4>}	H(CC[5a]C)	118.0360	0.000	1	118.0360	0.000	1	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCH){1|C<4>,2|C<3>}	H(CC[5a]C)	116.8675	1.310	2	116.8675	1.717	2	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	118.0040	0.000	1	118.0960	0.017	2	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	H(CC[5a]C)	118.1880	0.000	1	118.0960	0.017	2	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCH){1|C<3>}	H(CC[5a]C)	117.8230	0.000	1	117.8230	0.000	1	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|H<1>,1|S<4>}	H(CC[5a]C)	117.7610	0.000	1	117.0583	2.398	3	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|N<2>,1|S<4>}	H(CC[5a]C)	118.1310	0.000	1	117.0583	2.398	3	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	115.2830	0.000	1	117.0583	2.398	3	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<4>}	H(CC[5a]C)	117.8290	0.697	2	117.8290	0.486	2	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCH){1|C<4>}	H(CC[5a]C)	115.8000	0.000	1	115.8000	0.000	1	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH){1|C<4>}	H(CC[5a]C)	117.0755	1.402	2	117.0755	1.966	2	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCS)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCS)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<3>}	H(CC[5a]C)	113.3503	1.824	9	113.3503	3.325	9	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	118.7350	0.000	1	118.7350	0.000	1	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	117.9530	0.000	1	117.5855	0.270	2	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH){1|C<4>,1|H<1>}	H(CC[5a]C)	117.2180	0.000	1	117.5855	0.270	2	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCH){1|S<4>}	H(CC[5a]C)	118.7955	0.005	2	118.7955	0.000	2	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCH){3|C<3>}	H(CC[5a]C)	117.3460	0.000	1	117.3460	0.000	1	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<3>}	H(CC[5a]C)	118.7300	0.000	1	118.7300	0.000	1	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]O[5a]O)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]O[5a]O)(N[5a]C[5a])(CCH){1|C<3>}	H(CC[5a]C)	113.9210	0.000	1	113.9210	0.000	1	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH){1|C<3>}	H(CC[5a]C)	118.4730	0.000	1	118.4730	0.000	1	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	H(CC[5a]C)	117.6700	0.000	1	117.6700	0.000	1	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	H(CC[5a]C)	117.9435	1.159	2	117.9435	1.343	2	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CHS)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CHS)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<3>}	H(CC[5a]C)	115.0590	0.000	1	115.0590	0.000	1	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CN[4]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CN[4]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	116.4700	0.000	1	116.4700	0.000	1	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CSeC)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CSeC)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<3>}	H(CC[5a]C)	116.3930	0.000	1	116.3930	0.000	1	116.2954	4.163	47	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH){1|C<3>,1|N<3>}	H(CC[5a]C)	117.4640	0.000	1	116.4290	2.142	2	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	115.3940	0.000	1	116.4290	2.142	2	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	114.5540	0.000	1	114.5540	0.000	1	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCH){1|C<4>,3|C<3>}	H(CC[5a]C)	114.4840	0.000	1	114.4840	0.000	1	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<2>,1|H<1>}	H(CC[5a]C)	113.5230	0.000	1	114.3833	1.513	16	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	114.1740	0.000	1	114.3833	1.513	16	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	115.4123	1.166	3	114.3833	1.513	16	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<4>,1|H<1>}	H(CC[5a]C)	114.4375	0.774	2	114.3833	1.513	16	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	114.1471	1.365	9	114.3833	1.513	16	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	116.9840	0.000	1	116.9840	0.000	1	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	116.1960	0.000	1	116.5300	1.002	35	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<4>,1|H<1>}	H(CC[5a]C)	116.0455	0.698	4	116.5300	1.002	35	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|H<1>,1|N<3>}	H(CC[5a]C)	115.9310	0.000	1	116.5300	1.002	35	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	116.6290	1.051	29	116.5300	1.002	35	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(O[5a]B[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(O[5a]B[5a])(CCH){1|C<3>,2|F<1>}	H(CC[5a]C)	115.5370	0.000	1	115.6910	0.027	7	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(O[5a]B[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(O[5a]B[5a])(CCH){1|C<4>,2|F<1>}	H(CC[5a]C)	115.7167	0.162	6	115.6910	0.027	7	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	113.8587	1.887	3	113.8587	3.559	3	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCS)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCS)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	115.6203	0.202	3	115.6203	0.041	3	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCH){1|C<3>}	H(CC[5a]C)	117.4730	0.000	1	117.4730	0.000	1	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	116.0420	0.000	1	116.0420	0.000	1	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	115.5900	0.000	1	118.5270	17.252	2	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|H<1>,1|N<3>}	H(CC[5a]C)	121.4640	0.000	1	118.5270	17.252	2	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	116.8865	0.060	2	116.8865	0.004	2	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	117.6020	0.192	2	117.6020	0.037	2	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	116.1106	3.316	5	116.3613	9.173	6	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	117.6150	0.000	1	116.3613	9.173	6	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[6]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	116.5245	0.292	2	116.5245	0.085	2	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<4>,1|H<1>}	H(CC[5a]C)	116.8230	0.000	1	116.5395	0.054	4	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	116.4450	0.164	3	116.5395	0.054	4	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	115.1200	0.406	2	115.1200	0.165	2	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<2>,1|H<1>}	H(CC[5a]C)	115.1120	0.000	1	116.1669	0.375	7	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	116.1685	0.018	2	116.1669	0.375	7	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	116.4297	0.535	4	116.1669	0.375	7	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCH){1|C<3>}	H(CC[5a]C)	114.1220	0.000	1	114.1220	0.000	1	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	117.1038	0.547	8	117.1038	0.299	8	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCH){4|C<3>}	H(CC[5a]C)	117.8010	0.000	1	117.8010	0.000	1	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	117.7420	0.682	5	117.7420	0.465	5	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]N)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]N)(O[5a]C[5a])(CCH){2|C<3>}	H(CC[5a]C)	117.0815	0.149	2	117.0815	0.022	2	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CCH){1|C<3>}	H(CC[5a]C)	117.5220	0.000	1	117.5220	0.000	1	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[6a]N[5])(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6a]N[5])(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	116.0550	0.000	1	116.0550	0.000	1	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CClC)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CClC)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	116.0075	1.312	2	116.0075	1.721	2	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CHN)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CHN)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCH){1|C<3>}	H(CC[5a]C)	113.8585	0.834	2	113.8585	0.695	2	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	H(CC[5a]C)	116.6920	0.000	1	117.0016	0.095	7	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	117.0532	0.303	6	117.0016	0.095	7	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CNN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CNN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	117.1030	0.000	1	117.1030	0.000	1	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CSeC)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]O[5a])(CSeC)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCH){1|C<3>}	H(CC[5a]C)	115.7280	0.000	1	115.7280	0.000	1	116.1765	2.224	130	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CBr2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CBr2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	114.3290	0.000	1	114.3290	0.000	1	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH){1|Si<4>,1|C<3>}	H(CC[5a]C)	114.7360	0.000	1	114.7360	0.000	1	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|N<3>}	H(CC[5a]C)	114.9585	0.179	2	114.9585	0.032	2	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	H(CC[5a]C)	115.5260	0.178	2	115.0050	0.247	5	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	114.6577	0.158	3	115.0050	0.247	5	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	H(CC[5a]C)	115.1643	0.509	4	114.9270	0.353	27	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	115.0060	0.490	5	114.9270	0.353	27	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	115.0478	0.561	12	114.9270	0.353	27	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<5>,1|H<1>}	H(CC[5a]C)	115.1770	0.178	2	114.9270	0.353	27	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	114.1038	0.473	4	114.9270	0.353	27	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<4>,1|S<1>}	H(CC[5a]C)	114.4602	0.571	13	114.4602	0.326	13	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	116.4387	0.440	8	116.4387	0.193	8	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|C<4>}	H(CC[5a]C)	118.0090	0.000	1	116.7419	0.912	24	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	H(CC[5a]C)	116.7725	0.541	4	116.7419	0.912	24	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	118.2573	1.157	3	116.7419	0.912	24	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	H(CC[5a]C)	116.4940	0.000	1	116.7419	0.912	24	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	H(CC[5a]C)	115.8682	0.739	5	116.7419	0.912	24	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	116.6099	0.546	10	116.7419	0.912	24	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH){1|H<1>}	H(CC[5a]C)	116.9100	0.000	1	116.9100	0.000	1	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH){1|C<3>}	H(CC[5a]C)	118.1590	0.000	1	117.5910	0.645	2	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH){1|C<4>}	H(CC[5a]C)	117.0230	0.000	1	117.5910	0.645	2	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|N<2>}	H(CC[5a]C)	117.6300	0.000	1	117.6300	0.000	1	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	115.2178	0.230	5	115.2178	0.053	5	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCP)(H)	C[5a](C[5a]C[5a]Ru)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCP)(H)	C[5a](C[5a]C[5a]Ru)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	118.2620	0.000	1	118.2620	0.000	1	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCS)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCS)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	115.1580	0.577	2	115.1580	0.333	2	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|H<1>}	H(CC[5a]C)	116.9820	0.000	1	116.7460	0.815	9	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	116.0150	1.348	2	116.7460	0.815	9	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	117.3610	0.000	1	116.7460	0.815	9	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	H(CC[5a]C)	117.8190	0.000	1	116.7460	0.815	9	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	H(CC[5a]C)	116.6305	0.816	4	116.7460	0.815	9	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	115.9020	0.000	1	115.9020	0.000	1	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	115.1452	1.568	6	115.1452	2.457	6	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	H(CC[5a]C)	116.6150	0.448	2	116.6150	0.201	2	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<2>,1|C<4>}	H(CC[5a]C)	112.8750	1.885	2	116.0849	4.175	9	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	117.0475	0.876	4	116.0849	4.175	9	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	H(CC[5a]C)	116.1170	0.000	1	116.0849	4.175	9	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	117.3535	0.101	2	116.0849	4.175	9	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH){1|Cl<1>,1|H<1>}	H(CC[5a]C)	116.9980	0.000	1	116.9980	0.000	1	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	H(CC[5a]C)	116.3470	0.000	1	113.9591	5.177	30	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|H<1>}	H(CC[5a]C)	116.1550	1.078	2	113.9591	5.177	30	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|N<2>}	H(CC[5a]C)	117.2200	0.233	2	113.9591	5.177	30	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	112.9865	2.274	18	113.9591	5.177	30	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	H(CC[5a]C)	114.3095	0.663	6	113.9591	5.177	30	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	116.0630	0.000	1	113.9591	5.177	30	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	117.3685	1.216	4	117.3685	1.478	4	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	H(CC[5a]C)	116.3888	0.519	4	116.8188	0.307	11	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	117.0646	0.428	7	116.8188	0.307	11	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	114.4765	0.250	2	114.8238	0.234	4	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	115.1710	0.397	2	114.8238	0.234	4	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	115.6610	0.000	1	115.6610	0.000	1	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	114.2528	1.078	4	114.2528	1.161	4	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	H(CC[5a]C)	114.9140	0.000	1	113.8735	1.279	6	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	113.4870	0.000	1	113.8735	1.279	6	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	113.7100	1.298	4	113.8735	1.279	6	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	H(CC[5a]C)	117.3050	0.388	3	117.3050	0.151	3	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	H(CC[5a]C)	116.8090	0.249	2	116.8090	0.062	2	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	116.2900	0.000	1	116.2900	0.000	1	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	116.1810	0.000	1	116.1810	0.000	1	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C)	117.4880	0.000	1	117.4880	0.000	1	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH){1|C<2>,1|N<2>}	H(CC[5a]C)	116.6100	0.000	1	116.6100	0.000	1	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	H(CC[5a]C)	117.7520	0.348	3	117.3318	0.410	20	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	117.7317	0.752	3	117.3318	0.410	20	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	116.6625	0.551	2	117.3318	0.410	20	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	H(CC[5a]C)	117.2452	0.514	4	117.3318	0.410	20	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	H(CC[5a]C)	118.4180	0.000	1	117.3318	0.410	20	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|S<2>}	H(CC[5a]C)	116.5020	0.000	1	117.3318	0.410	20	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	117.1598	0.517	6	117.3318	0.410	20	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	H(CC[5a]C)	111.4550	2.587	2	111.4550	6.690	2	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH){1|H<1>}	H(CC[5a]C)	117.2230	0.024	2	117.2230	0.001	2	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	117.1330	0.365	2	117.1330	0.133	2	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CCH){1|C<4>,1|N<2>}	H(CC[5a]C)	119.9770	0.000	1	119.9770	0.000	1	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	120.1000	0.000	1	119.3816	0.673	12	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|N<2>}	H(CC[5a]C)	119.3229	0.872	7	119.3816	0.673	12	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<4>,1|N<2>}	H(CC[5a]C)	119.4860	0.000	1	119.3816	0.673	12	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){2|C<3>}	H(CC[5a]C)	119.0195	1.389	2	119.3816	0.673	12	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){2|N<2>}	H(CC[5a]C)	119.6940	0.000	1	119.3816	0.673	12	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CRuH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CRuH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	117.1792	0.979	8	117.1792	0.959	8	115.9241	3.576	237	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a,6a]N[5a])(CC[6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6a]N[5a])(CC[6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CCH){2|C<3>}	H(CC[5a]C)	118.8470	0.000	1	118.8470	0.000	1	118.8470	0.000	1	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CCC)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CCC)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	114.9000	0.000	1	114.9000	0.000	1	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CCC)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CCC)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCH)	H(CC[5a]C)	115.5733	0.020	3	115.5733	0.000	3	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCH){1|N<2>,3|C<3>}	H(CC[5a]C)	118.5710	0.000	1	118.5710	0.000	1	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	117.1300	0.000	1	117.1300	0.000	1	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCH){1|O<1>,3|C<3>}	H(CC[5a]C)	118.0870	0.000	1	118.0870	0.000	1	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	116.3350	0.000	1	116.3350	0.000	1	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[5]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CC[5]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	115.8500	0.000	1	115.8500	0.000	1	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[5]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CC[5]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	118.9910	0.000	1	118.9910	0.000	1	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[5]H)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CC[5]H)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCH){1|N<3>}	H(CC[5a]C)	119.1560	0.000	1	119.1560	0.000	1	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[5a]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CC[5a]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	118.5765	0.256	4	118.5765	0.066	4	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[5a]H)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CC[5a]H)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCH)	H(CC[5a]C)	114.3330	0.000	1	114.3330	0.000	1	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){1|C<3>,1|N<3>}	H(CC[5a]C)	118.7140	0.000	1	118.6340	0.013	2	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	118.5540	0.000	1	118.6340	0.013	2	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCH){4|C<3>}	H(CC[5a]C)	118.2160	0.000	1	118.2160	0.000	1	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	117.9640	0.274	2	117.9640	0.075	2	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH){1|H<1>,1|N<3>}	H(CC[5a]C)	118.3905	1.336	4	118.3596	1.343	5	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	118.2360	0.000	1	118.3596	1.343	5	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCH)	H(CC[5a]C)	116.4170	0.000	1	116.4170	0.000	1	117.5558	2.200	27	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|O<1>}	H(CC[5a]C)	116.8500	0.000	1	116.8500	0.000	1	118.0337	2.823	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH){1|O<1>,3|C<3>}	H(CC[5a]C)	119.3010	1.426	2	119.3010	2.032	2	118.0337	2.823	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH){1|O<1>,3|C<3>}	H(CC[5a]C)	116.6830	0.000	1	116.6830	0.000	1	118.0337	2.823	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(C[5]C[5]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a,6a]N[5a])(C[5]C[5]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[5]H){2|C<3>,2|H<1>}	H(CC[5a]C[5])	115.8130	0.000	1	115.8130	0.000	1	115.8130	0.000	1	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]O[5a])(C[5]N[5]O[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a,6a]O[5a])(C[5]N[5]O[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[5]H){1|C<4>,3|C<3>}	H(CC[5a]C[5])	116.9758	1.440	4	116.9758	2.074	4	116.9758	2.074	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a,6a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]S[5a])(C[5]N[5]O[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a,6a]S[5a])(C[5]N[5]O[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[5]H){1|H<1>,3|C<3>}	H(CC[5a]C[5])	117.2502	1.172	4	117.2502	1.375	4	117.2502	1.375	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[5]C[5,6a]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]O[5a])(C[5]C[5,6a]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H){1|C<2>,1|H<1>}	H(CC[5a]C[5])	112.0060	0.000	1	112.0060	0.000	1	115.7044	2.958	7	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H){2|H<1>}	H(CC[5a]C[5])	116.1450	0.569	4	116.1450	0.324	4	115.7044	2.958	7	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H){2|H<1>}	H(CC[5a]C[5])	116.6725	0.668	2	116.6725	0.447	2	115.7044	2.958	7	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5,6a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5,6a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	114.8700	0.000	1	114.8700	0.000	1	113.8732	1.263	26	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	113.1848	0.151	5	113.1848	0.023	5	113.8732	1.263	26	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5]H){1|C<3>,1|S<2>}	H(CC[5a]C[5])	113.1352	0.461	4	113.1352	0.213	4	113.8732	1.263	26	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	113.2614	0.583	5	113.3336	0.204	9	113.8732	1.263	26	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<4>,1|H<1>}	H(CC[5a]C[5])	113.1250	0.000	1	113.3336	0.204	9	113.8732	1.263	26	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|H<1>,1|N<3>}	H(CC[5a]C[5])	113.3000	0.000	1	113.3336	0.204	9	113.8732	1.263	26	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){2|H<1>}	H(CC[5a]C[5])	113.6350	0.129	2	113.3336	0.204	9	113.8732	1.263	26	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){2|H<1>}	H(CC[5a]C[5])	115.3379	1.004	7	115.3379	1.007	7	113.8732	1.263	26	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a,5a]N[5a,5a]N[5a])(S[5a]C[5a])(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a,5a]N[5a,5a]N[5a])(S[5a]C[5a])(CC[5a]H){1|S<1>,2|C<3>}	H(CC[5a]2)	115.6940	0.000	1	115.6940	0.000	1	115.6940	0.000	1	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC[5a]H){2|H<1>}	H(CC[5a]2)	116.1520	0.000	1	116.1520	0.000	1	117.3990	3.110	2	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]Pd)(N[5a]N[5a])(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]Pd)(N[5a]N[5a])(CC[5a]H){2|C<3>}	H(CC[5a]2)	118.6460	0.000	1	118.6460	0.000	1	117.3990	3.110	2	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]H){2|H<1>}	H(CC[5a]2)	115.6990	0.000	1	115.6990	0.000	1	113.8845	1.958	10	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2)	114.2350	0.000	1	114.2350	0.000	1	113.8845	1.958	10	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])2(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]O[5a])2(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2)	113.6139	1.395	8	113.6139	1.946	8	113.8845	1.958	10	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[5a]H){1|C<4>,1|N<2>}	H(CC[5a]2)	115.8250	0.000	1	115.8250	0.000	1	115.6065	0.166	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H){1|H<1>,1|S<1>}	H(CC[5a]2)	116.0720	0.000	1	116.0720	0.000	1	115.6065	0.166	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])2(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]S[5a])2(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]H){2|H<1>}	H(CC[5a]2)	115.2850	0.000	1	115.2850	0.000	1	115.6065	0.166	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])2(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]S[5a])2(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H){1|C<4>,1|S<1>}	H(CC[5a]2)	115.2440	0.000	1	115.2440	0.000	1	115.6065	0.166	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]C[6])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]C[6])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6]H){1|H<1>,1|S<4>}	H(CC[5a]C[6])	115.7010	0.000	1	115.7010	0.000	1	113.5003	3.695	3	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6]N[5a,6]C[6])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]N[5a])(C[6]N[5a,6]C[6])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6]H){1|H<1>,1|S<4>}	H(CC[5a]C[6])	112.4000	0.355	2	112.4000	0.126	2	113.5003	3.695	3	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6]C[6,6]C[6])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]O[5a])(C[6]C[6,6]C[6])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]H){2|H<1>}	H(CC[5a]C[6])	114.9950	0.000	1	114.9950	0.000	1	114.5907	2.230	17	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]O[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]H){1|C<4>,1|H<1>}	H(CC[5a]C[6])	112.8890	0.205	4	114.5654	2.367	16	114.5907	2.230	17	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]O[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]H){2|H<1>}	H(CC[5a]C[6])	115.1243	1.362	12	114.5654	2.367	16	114.5907	2.230	17	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6]C[6,6a]C[6])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]S[5a])(C[6]C[6,6a]C[6])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){2|H<1>}	H(CC[5a]C[6])	114.3350	0.000	2	114.3350	0.000	2	113.8613	1.468	19	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]H){2|H<1>}	H(CC[5a]C[6])	113.4610	0.055	2	113.4610	0.003	2	113.8613	1.468	19	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC[6]H){1|Br<1>,2|H<1>,2|O<2>}	H(CC[5a]C[6])	115.1840	0.190	2	115.1840	0.036	2	113.8613	1.468	19	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|Br<1>,1|H<1>}	H(CC[5a]C[6])	114.6128	0.441	4	113.6465	1.793	13	113.8613	1.468	19	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|C<2>,1|H<1>}	H(CC[5a]C[6])	111.9930	0.000	1	113.6465	1.793	13	113.8613	1.468	19	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|C<3>,1|H<1>}	H(CC[5a]C[6])	112.1950	0.000	1	113.6465	1.793	13	113.8613	1.468	19	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|C<4>,1|H<1>}	H(CC[5a]C[6])	114.1345	0.274	2	113.6465	1.793	13	113.8613	1.468	19	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|H<1>,1|N<3>}	H(CC[5a]C[6])	111.4940	0.164	2	113.6465	1.793	13	113.8613	1.468	19	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){2|H<1>}	H(CC[5a]C[6])	114.5027	0.393	3	113.6465	1.793	13	113.8613	1.468	19	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]H){1|H<1>,1|N<2>,2|C<3>}	H(CC[5a]C[6a])	114.5890	0.000	1	114.6787	0.414	9	114.6690	0.369	10	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]H){1|H<1>,3|C<3>}	H(CC[5a]C[6a])	114.6899	0.687	8	114.6787	0.414	9	114.6690	0.369	10	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a])(CC[6a]H){1|O<2>,2|C<3>}	H(CC[5a]C[6a])	114.5820	0.000	1	114.5820	0.000	1	114.6690	0.369	10	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a,6a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(CC[6a]H){1|H<1>,3|C<3>}	H(CC[5a]C[6a])	113.9173	0.154	3	113.9173	0.024	3	113.8465	0.036	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a,6a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[6a]H){1|H<1>,1|S<1>,2|C<3>}	H(CC[5a]C[6a])	113.6340	0.000	1	113.6340	0.000	1	113.8465	0.036	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[6a]H){1|C<3>,1|N<3>}	H(CC[5a]C[6a])	117.3400	0.000	1	117.3400	0.000	1	115.6953	1.313	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]H)(O[5a]B[5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]H)(O[5a]B[5a])(CC[6a]H){1|C<4>,2|F<1>}	H(CC[5a]C[6a])	114.9135	0.064	2	114.9135	0.004	2	115.6953	1.313	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]N)(O[5a]C[5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]N)(O[5a]C[5a])(CC[6a]H){1|C<4>,1|O<1>}	H(CC[5a]C[6a])	115.6140	0.000	1	115.6140	0.000	1	115.6953	1.313	4	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]H){1|C<3>,1|S<2>}	H(CC[5a]C[6a])	113.6635	0.214	2	113.6635	0.046	2	114.6454	0.556	62	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[6a]H){1|N<2>,3|C<3>}	H(CC[5a]C[6a])	114.9270	0.000	1	114.9270	0.000	1	114.6454	0.556	62	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H){1|C<3>,1|N<2>}	H(CC[5a]C[6a])	114.2625	0.412	2	114.5894	0.521	5	114.6454	0.556	62	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H){2|N<2>}	H(CC[5a]C[6a])	114.8073	0.882	3	114.5894	0.521	5	114.6454	0.556	62	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|C<4>,1|N<2>}	H(CC[5a]C[6a])	114.5102	0.883	21	114.6020	0.803	24	114.6454	0.556	62	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|C<4>,1|N<3>}	H(CC[5a]C[6a])	115.0320	0.000	1	114.6020	0.803	24	114.6454	0.556	62	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|N<2>,1|N<3>}	H(CC[5a]C[6a])	115.3515	1.182	2	114.6020	0.803	24	114.6454	0.556	62	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<3>,1|N<2>}	H(CC[5a]C[6a])	115.0260	0.205	3	114.7198	0.372	29	114.6454	0.556	62	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<3>,1|S<1>}	H(CC[5a]C[6a])	114.7855	0.103	4	114.7198	0.372	29	114.6454	0.556	62	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<4>,1|N<2>}	H(CC[5a]C[6a])	113.1890	0.000	1	114.7198	0.372	29	114.6454	0.556	62	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<4>,1|S<1>}	H(CC[5a]C[6a])	114.6380	0.472	6	114.7198	0.372	29	114.6454	0.556	62	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|H<1>,1|N<2>}	H(CC[5a]C[6a])	114.0750	0.000	1	114.7198	0.372	29	114.6454	0.556	62	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|H<1>,1|S<1>}	H(CC[5a]C[6a])	114.5917	0.329	12	114.7198	0.372	29	114.6454	0.556	62	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){2|C<3>}	H(CC[5a]C[6a])	116.2305	0.357	2	114.7198	0.372	29	114.6454	0.556	62	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]N[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]N[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]H){2|H<1>}	H(CC[5a]C[6a])	115.4880	0.000	1	115.4880	0.000	1	114.6454	0.556	62	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NLiC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NLiC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	115.6851	1.014	9	115.6851	1.027	9	116.4113	3.313	24	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NPdC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NPdC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	115.6260	0.000	1	115.6260	0.000	1	116.4113	3.313	24	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NPdN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NPdN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	H(CC[5a]N)	116.2280	0.126	2	116.2280	0.016	2	116.4113	3.313	24	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NPtN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NPtN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	H(CC[5a]N)	116.1010	0.079	2	116.1010	0.006	2	116.4113	3.313	24	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NReN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NReN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	H(CC[5a]N)	115.9652	0.904	6	115.9652	0.818	6	116.4113	3.313	24	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NRuN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NRuN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	H(CC[5a]N)	120.0865	4.840	2	120.0865	23.427	2	116.4113	3.313	24	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NZnC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]O[5a])(NZnC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	118.2285	0.129	2	118.2285	0.017	2	116.4113	3.313	24	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NCC)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NCC)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CHN){1|H<1>,1|N<2>}	H(CC[5a]N)	113.8340	0.096	2	113.8340	0.009	2	118.2113	13.614	11	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a]Cu)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a]Cu)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	118.5915	0.207	2	118.5915	0.043	2	118.2113	13.614	11	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a]Ir)(H)	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a]Ir)(H)	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	122.5460	0.000	1	122.5460	0.000	1	118.2113	13.614	11	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a]Rh)(H)	C[5a](C[5a]C[5a]Rh)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a]Rh)(H)	C[5a](C[5a]C[5a]Rh)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	122.5070	0.000	1	122.5070	0.000	1	118.2113	13.614	11	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NCoN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NCoN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	115.2520	0.000	1	115.2520	0.000	1	118.2113	13.614	11	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NIrC)(H)	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NIrC)(H)	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	122.6350	0.000	1	122.6350	0.000	1	118.2113	13.614	11	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NPdN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NPdN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	115.2590	0.086	2	115.2590	0.007	2	118.2113	13.614	11	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NRhC)(H)	C[5a](C[5a]C[5a]Rh)(S[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a]S[5a])(NRhC)(H)	C[5a](C[5a]C[5a]Rh)(S[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	122.0150	0.000	1	122.0150	0.000	1	118.2113	13.614	11	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NCoC)(H)	C[5a](N[5a]C[5a]Co)(N[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]N[5a]2)(NCoC)(H)	C[5a](N[5a]C[5a]Co)(N[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	122.3030	0.000	1	122.3030	0.000	1	123.5287	2.367	9	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]N[5a]2)(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	121.6150	0.000	1	121.6150	0.000	1	123.5287	2.367	9	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a])(CHN)	H(CC[5a]N)	C(C[5a]N[5a]2)(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a])(CHN){2|H<1>}	H(CC[5a]N)	123.9771	1.436	7	123.9771	2.061	7	123.5287	2.367	9	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(N[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]H)	H(CC[5a]N[5])	C(C[5a]C[5a]S[5a])(N[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]H){2|H<1>}	H(CC[5a]N[5])	117.5280	0.000	1	117.5280	0.000	1	117.5280	0.000	1	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[6]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]H)	H(CC[5a]N[6])	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]H){2|H<1>}	H(CC[5a]N[6])	116.2050	0.000	1	116.2050	0.000	1	116.2050	0.000	1	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[6,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[6,6]C[6,6]N[3x6])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6,6]H)	H(CC[6,6]C[5a])	C(C[6,6]C[6,6]N[3x6])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6,6]H){2|H<1>}	H(CC[6,6]C[5a])	116.5048	0.199	5	116.5048	0.039	5	116.5048	0.039	5	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:2:3:	3:	C[6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H)	H(CC[5a]C[6a])	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H){1|C<3>,1|N<2>}	H(CC[5a]C[6a])	114.2160	0.000	1	114.2160	0.000	1	114.2160	0.000	1	115.9019	4.303	700	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(CC[5x3,5x5,20x6]C)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	H(CC[5a]C)	C(CC[5x3,5x5,20x6]C)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	H(CC[5a]C)	115.7960	0.000	1	115.7960	0.000	1	115.7960	0.000	1	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5]C[5]S[5])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5]C[5]S[5])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	116.2030	0.000	1	116.2030	0.000	1	116.2030	0.000	1	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|H<1>}	H(CC[5a]C[5])	113.9410	0.499	3	113.9410	0.249	3	114.1593	0.357	4	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5]H){2|H<1>}	H(CC[5a]C[5])	114.8140	0.000	1	114.8140	0.000	1	114.1593	0.357	4	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	117.3615	0.435	2	117.3615	0.189	2	117.0433	0.380	10	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	116.8368	0.675	5	116.8368	0.455	5	117.0433	0.380	10	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	117.1753	0.687	3	117.1753	0.472	3	117.0433	0.380	10	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,5a]C[5a])(CC[6]H)(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,5a]C[5a])(CC[6]H)(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(CCH){2|C<3>}	H(CC[5a]C)	117.0280	0.000	1	117.0280	0.000	1	117.0280	0.000	1	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6]-3:C[5a,6a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a,6])(CCC)(H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a,6])(CCC)(H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CCH){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]C)	115.8090	0.000	1	115.8090	0.000	1	115.8090	0.000	1	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(CHH)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6]C[5a])(CHH)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCH){1|Ga<5>,1|H<1>,2|C<3>}	H(CC[5a]C)	117.3050	1.131	2	117.3050	1.280	2	117.3050	1.280	2	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(CC[5a]C)(H)	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6]N[5a])(CC[5a]C)(H)	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>,1|O<2>}	H(CC[5a]C)	115.1170	0.000	1	115.1170	0.000	1	115.1170	0.000	1	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]2)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]2)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCH){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]C)	117.4120	0.000	1	117.4120	0.000	1	117.4120	0.000	1	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CBrC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CBrC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]C)	114.5050	0.000	1	114.5050	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){2|H<1>,4|C<3>}	H(CC[5a]C)	115.0620	0.000	1	115.0620	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]C)	115.6960	0.000	1	115.9535	0.133	2	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,3|C<3>}	H(CC[5a]C)	116.2110	0.000	1	115.9535	0.133	2	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C)	114.4670	0.000	1	114.4515	0.000	2	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	H(CC[5a]C)	114.4360	0.000	1	114.4515	0.000	2	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CCH){1|H<1>,3|C<3>}	H(CC[5a]C)	115.5630	0.000	1	115.5630	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	H(CC[5a]C)	118.7835	0.093	2	118.7835	0.009	2	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]C)	116.2930	0.850	2	117.0943	2.288	3	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,3|C<3>}	H(CC[5a]C)	118.6970	0.000	1	117.0943	2.288	3	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C)	116.0530	0.000	1	116.0960	0.727	4	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	H(CC[5a]C)	116.1103	1.044	3	116.0960	0.727	4	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH){1|O<1>,2|N<3>}	H(CC[5a]C)	112.3140	0.000	1	112.3140	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){2|H<1>,4|C<3>}	H(CC[5a]C)	115.7570	0.000	1	115.7570	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	H(CC[5a]C)	115.4790	0.000	1	115.4790	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	H(CC[5a]C)	115.6970	0.000	1	115.6970	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	H(CC[5a]C)	115.2100	0.000	1	115.2100	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	H(CC[5a]C)	116.6525	0.026	2	116.6525	0.001	2	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[5]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[5]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C)	117.1450	1.278	2	117.1450	1.634	2	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[5a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[5a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	H(CC[5a]C)	115.2870	0.000	1	115.2870	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[5a]C[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[5a]C[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCH){1|H<1>,2|C<3>}	H(CC[5a]C)	116.7860	0.000	1	116.7860	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[5a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[5a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C)	117.2410	0.658	2	117.2410	0.432	2	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	H(CC[5a]C)	116.5193	0.422	10	116.5193	0.178	10	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]C)	115.5520	0.000	1	115.5520	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	H(CC[5a]C)	115.2895	1.187	2	115.2895	1.410	2	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){1|H<1>,1|S<4>,4|C<3>}	H(CC[5a]C)	117.3050	0.000	1	117.3050	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|C<3>,1|O<1>,2|N<3>}	H(CC[5a]C)	112.7720	0.000	1	114.9540	2.227	4	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]C)	115.6813	0.408	3	114.9540	2.227	4	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	H(CC[5a]C)	117.2510	0.000	1	117.2510	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH){1|O<1>,2|N<3>}	H(CC[5a]C)	111.2640	0.000	1	111.2640	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){1|H<1>,1|S<4>,4|C<3>}	H(CC[5a]C)	117.5360	0.173	2	117.5360	0.030	2	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCH){1|H<1>,4|C<3>}	H(CC[5a]C)	117.2920	0.000	1	117.2920	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CCH){1|H<1>,4|C<3>}	H(CC[5a]C)	116.2510	0.000	1	116.2510	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,3|C<3>}	H(CC[5a]C)	117.3340	0.000	1	117.3340	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CFF)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CFF)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){1|H<1>,5|C<3>}	H(CC[5a]C)	115.7980	0.000	1	115.7980	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]C)	116.9350	0.567	2	116.9350	0.322	2	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C)	116.3250	0.000	1	116.3250	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CN[5a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CN[5a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C)	114.7130	0.000	1	114.7130	0.000	1	116.1254	1.955	59	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:N[5a,5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a,5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]N[5a,5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,5a]N[5a])(CCH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	H(CC[5a]C)	116.0885	0.421	2	116.0885	0.177	2	116.0885	0.177	2	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(CC[5a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a]N)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]N[5a])(CC[5a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a]N)(CCH){3|C<3>}	H(CC[5a]C)	114.5060	0.000	1	114.5060	0.000	1	114.5060	0.000	1	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CBr2)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CBr2)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH){1|B<4>,1|C<3>}	H(CC[5a]C)	115.7840	0.529	5	115.7840	0.280	5	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH){1|B<4>,1|C<3>}	H(CC[5a]C)	114.1150	0.000	1	114.1150	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH){1|Ni<4>,1|C<3>}	H(CC[5a]C)	116.8490	0.000	1	116.8490	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	115.2810	0.000	1	115.2810	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH){1|B<4>,1|C<3>}	H(CC[5a]C)	115.4740	0.000	1	115.4740	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(CCH){1|B<4>,1|N<2>,4|C<3>}	H(CC[5a]C)	114.1300	0.000	1	114.1300	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CCH){1|B<4>,1|C<3>}	H(CC[5a]C)	116.7870	0.000	1	116.7870	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(CCH){2|C<3>}	H(CC[5a]C)	113.4560	0.000	1	113.4560	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	H(CC[5a]C)	116.2100	0.000	1	116.2100	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH){1|H<1>}	H(CC[5a]C)	117.3675	0.262	2	117.3675	0.069	2	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	H(CC[5a]C)	116.8031	0.247	7	116.8031	0.061	7	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCH){1|H<1>,3|C<3>}	H(CC[5a]C)	116.9635	0.520	2	116.9635	0.270	2	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH){3|C<3>}	H(CC[5a]C)	116.7192	0.498	6	116.7192	0.248	6	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH){3|C<3>}	H(CC[5a]C)	117.3000	0.000	1	117.3000	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH){1|C<3>}	H(CC[5a]C)	116.0810	0.092	2	116.0810	0.008	2	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCH){1|C<3>}	H(CC[5a]C)	115.8706	0.487	5	115.8706	0.237	5	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCH){1|C<3>}	H(CC[5a]C)	116.0410	0.436	2	116.0410	0.190	2	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]H)2(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]H)2(CCH){1|C<3>}	H(CC[5a]C)	116.5150	0.000	1	116.5150	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CC[5]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CC[5]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH){1|H<1>}	H(CC[5a]C)	111.4390	0.000	1	111.4390	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	H(CC[5a]C)	115.1580	0.000	1	115.1580	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH){1|H<1>}	H(CC[5a]C)	116.6650	0.000	1	116.6650	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CC[6a]2)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CC[6a]2)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCH){1|C<3>}	H(CC[5a]C)	117.7895	0.026	2	117.7895	0.001	2	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CC[6a]2)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CC[6a]2)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH){3|C<3>}	H(CC[5a]C)	116.9220	0.000	1	116.9220	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	H(CC[5a]C)	115.1990	0.000	1	115.1990	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){2|H<1>}	H(CC[5a]C)	116.3340	0.000	1	116.3340	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	H(CC[5a]C)	117.9990	0.000	1	117.9990	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCH){1|Br<1>}	H(CC[5a]C)	118.1195	0.422	2	118.1195	0.178	2	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CHH)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CHH)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	114.8145	2.476	2	114.8145	6.129	2	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CHN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CHN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH){3|C<3>}	H(CC[5a]C)	114.0490	0.000	1	114.0490	0.000	1	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CSiB)(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]2)(CSiB)(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCH){1|H<1>}	H(CC[5a]C)	115.5825	0.200	2	115.5825	0.040	2	116.1686	1.608	57	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	H(CC[5a]C)	114.9890	0.048	2	114.9890	0.002	2	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	H(CC[5a]C)	116.8270	0.000	1	116.8270	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	H(CC[5a]C)	113.5780	0.000	1	113.5780	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	H(CC[5a]C)	115.4610	0.000	1	115.4610	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	112.7530	0.000	1	112.7530	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	H(CC[5a]C)	115.8143	0.608	3	115.8143	0.369	3	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){2|H<1>}	H(CC[5a]C)	115.1130	0.000	1	115.1130	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	115.0610	0.000	1	115.0610	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	H(CC[5a]C)	117.0630	0.000	1	117.0630	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCH){4|C<3>}	H(CC[5a]C)	115.1890	1.685	4	115.1890	2.839	4	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCH){1|N<3>,5|C<3>}	H(CC[5a]C)	117.5940	0.000	1	117.5940	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH){4|C<3>}	H(CC[5a]C)	118.1180	0.000	1	118.1180	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	H(CC[5a]C)	114.2170	0.000	1	114.2170	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	H(CC[5a]C)	116.6070	0.700	2	116.6070	0.490	2	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	117.3650	0.090	4	117.3650	0.008	4	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	H(CC[5a]C)	117.0490	0.642	2	117.0490	0.412	2	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){2|H<1>}	H(CC[5a]C)	116.8190	0.000	1	116.8190	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH){1|C<3>}	H(CC[5a]C)	115.7910	0.000	1	115.7910	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]C)(CCH){1|O<1>,2|C<3>}	H(CC[5a]C)	113.5580	0.000	1	113.5580	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCH){1|H<1>}	H(CC[5a]C)	118.7630	0.000	1	118.7630	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH){2|F<1>}	H(CC[5a]C)	115.8655	0.306	6	115.8655	0.094	6	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	114.1205	0.248	2	114.1205	0.062	2	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	H(CC[5a]C)	116.2170	0.000	1	116.2170	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	H(CC[5a]C)	115.1180	0.000	1	115.1180	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	H(CC[5a]C)	113.9100	0.000	1	113.9100	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	114.2690	0.000	1	114.1668	0.090	5	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	114.3835	0.302	2	114.1668	0.090	5	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){2|H<1>}	H(CC[5a]C)	113.8990	0.147	2	114.1668	0.090	5	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CCH){1|C<3>,1|O<2>}	H(CC[5a]C)	114.1380	0.000	1	114.1380	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|Cl<1>,1|H<1>}	H(CC[5a]C)	115.1520	0.000	1	113.8370	3.458	2	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){2|H<1>}	H(CC[5a]C)	112.5220	0.000	1	113.8370	3.458	2	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	H(CC[5a]C)	116.7640	0.000	1	116.7640	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	H(CC[5a]C)	117.4770	0.000	1	117.4770	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	115.5350	0.178	2	115.5350	0.032	2	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>}	H(CC[5a]C)	113.8989	0.673	8	113.8989	0.453	8	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	H(CC[5a]C)	116.6103	0.860	3	116.6103	0.739	3	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	115.5435	0.006	2	115.5435	0.000	2	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	H(CC[5a]C)	118.4175	0.491	8	118.4175	0.241	8	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	H(CC[5a]C)	117.8010	0.000	1	117.8010	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	H(CC[5a]C)	117.4790	0.000	1	117.4790	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCH){1|C<3>}	H(CC[5a]C)	117.7330	0.000	1	117.7330	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	H(CC[5a]C)	118.1420	0.000	1	118.1420	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>}	H(CC[5a]C)	116.6740	0.000	1	116.6740	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH){1|C<3>}	H(CC[5a]C)	117.4210	0.000	1	117.4210	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CCH){4|C<3>}	H(CC[5a]C)	118.1870	0.000	1	118.1870	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH){4|C<3>}	H(CC[5a]C)	118.8160	0.000	1	118.8160	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CCH){1|P<4>,2|C<3>}	H(CC[5a]C)	117.6490	0.000	1	117.6490	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCH){1|Br<1>,1|H<1>}	H(CC[5a]C)	118.7720	0.000	1	118.7720	0.000	1	116.0050	2.954	85	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5,5a]C[5a])(COO)(H)	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5,5a]C[5a])(COO)(H)	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCH){1|H<1>,2|O<1>,4|C<3>}	H(CC[5a]C)	121.5040	0.000	1	121.5040	0.000	1	121.5040	0.000	1	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(CCH)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6]C[5a])(CCH)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(CC[5a]C)	118.0930	0.577	2	118.0930	0.333	2	117.5936	1.477	32	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(CC[5]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[5]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|N<3>,2|C<3>,2|F<1>}	H(CC[5a]C)	116.8678	0.886	5	116.8678	0.786	5	117.5936	1.477	32	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	H(CC[5a]C)	114.9810	0.000	1	114.9810	0.000	1	117.5936	1.477	32	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(CC[5a]C)	118.2990	0.000	1	118.2990	0.000	1	117.5936	1.477	32	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	H(CC[5a]C)	115.5335	0.422	2	115.5335	0.178	2	117.5936	1.477	32	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|N<3>,2|C<3>,2|F<1>}	H(CC[5a]C)	116.9500	0.000	1	116.9500	0.000	1	117.5936	1.477	32	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	H(CC[5a]C)	118.3164	0.498	12	118.3175	0.203	16	117.5936	1.477	32	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(CC[5a]C)	118.3208	0.330	4	118.3175	0.203	16	117.5936	1.477	32	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(CC[6a]N[5])(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[6a]N[5])(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(CC[5a]C)	116.4230	0.000	1	116.4230	0.000	1	117.5936	1.477	32	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(CHN)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6]C[5a])(CHN)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(CC[5a]C)	115.1390	0.000	1	115.1390	0.000	1	117.5936	1.477	32	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(CHN)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6]C[5a])(CHN)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(CC[5a]C)	119.5000	0.000	1	119.5000	0.000	1	117.5936	1.477	32	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(CHS)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6]C[5a])(CHS)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	H(CC[5a]C)	117.0320	0.000	1	117.0320	0.000	1	117.5936	1.477	32	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(CCC)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CCC)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	H(CC[5a]C)	116.1690	0.000	1	116.1690	0.000	1	116.2186	1.916	10	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]C)	116.7840	0.208	2	116.7840	0.043	2	116.2186	1.916	10	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|H<1>,3|C<3>}	H(CC[5a]C)	116.1680	0.000	1	116.1680	0.000	1	116.2186	1.916	10	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCH){1|H<1>,1|N<3>,3|C<3>}	H(CC[5a]C)	113.9250	0.000	2	113.9250	0.000	2	116.2186	1.916	10	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	H(CC[5a]C)	116.9220	0.000	1	116.9220	0.000	1	116.2186	1.916	10	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C)	115.9020	0.000	1	115.9020	0.000	1	116.2186	1.916	10	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|H<1>,3|C<3>}	H(CC[5a]C)	118.2590	0.000	1	118.2590	0.000	1	116.2186	1.916	10	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(CC[6a]N[5a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CC[6a]N[5a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH){2|H<1>,4|C<3>}	H(CC[5a]C)	117.3480	0.000	1	117.3480	0.000	1	116.2186	1.916	10	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCH){2|C<3>,2|N<2>}	H(CC[5a]C)	116.7900	0.957	2	116.7900	0.917	2	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	H(CC[5a]C)	114.4540	0.000	1	114.4540	0.000	1	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]O[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]O[5a]C)(CCH){2|C<3>,2|F<1>}	H(CC[5a]C)	115.8410	0.000	1	115.8410	0.000	1	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	117.4380	1.423	2	117.4380	2.024	2	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH){2|C<3>}	H(CC[5a]C)	113.6180	0.567	2	113.6180	0.322	2	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|B<4>,1|C<4>}	H(CC[5a]C)	114.1405	0.066	2	113.9283	0.172	28	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Br<1>,1|C<4>}	H(CC[5a]C)	114.1870	0.153	2	113.9283	0.172	28	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<2>,1|C<4>}	H(CC[5a]C)	113.7052	0.407	6	113.9283	0.172	28	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<4>,1|N<3>}	H(CC[5a]C)	114.3035	0.268	2	113.9283	0.172	28	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<4>,1|O<2>}	H(CC[5a]C)	113.6794	0.513	8	113.9283	0.172	28	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<4>,1|S<2>}	H(CC[5a]C)	114.1730	0.225	2	113.9283	0.172	28	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Cd<4>,1|C<4>}	H(CC[5a]C)	114.1840	0.253	2	113.9283	0.172	28	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Cl<1>,1|C<4>}	H(CC[5a]C)	113.9545	0.006	2	113.9283	0.172	28	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Se<2>,1|C<4>}	H(CC[5a]C)	114.2200	0.212	2	113.9283	0.172	28	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(CCH){1|C<3>}	H(CC[5a]C)	115.8360	0.000	1	115.8360	0.000	1	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCS)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCS)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH){2|C<3>}	H(CC[5a]C)	115.8130	0.915	2	115.8130	0.837	2	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH){2|H<1>,3|C<4>}	H(CC[5a]C)	114.9440	0.117	2	114.9440	0.014	2	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	110.8930	0.000	1	110.8930	0.000	1	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a,6a]Ni)(C[5a]C[5a,6a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a,6a]Ni)(C[5a]C[5a,6a]C)(CCH){2|C<3>}	H(CC[5a]C)	113.7475	0.112	2	113.7475	0.013	2	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	113.7782	0.187	6	113.7782	0.035	6	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	112.6717	0.899	14	112.6717	0.808	14	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]O)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]O)(CCH){1|C<3>,1|O<2>}	H(CC[5a]C)	112.9905	0.265	2	112.9905	0.070	2	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	113.0140	2.100	2	113.0140	4.410	2	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	114.1038	0.528	4	114.1038	0.279	4	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	111.6020	0.034	2	111.6020	0.001	2	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]O)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]O)(CCH){1|Cl<1>,1|C<3>}	H(CC[5a]C)	112.8328	0.287	4	112.8328	0.082	4	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6]C)(H)	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6]C)(H)	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(CCH){1|H<1>,2|C<3>,2|C<4>}	H(CC[5a]C)	113.9450	0.000	1	113.9450	0.000	1	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	117.0890	0.116	2	117.0890	0.013	2	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	H(CC[5a]C)	117.1105	0.087	2	117.1105	0.008	2	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	H(CC[5a]C)	118.0445	0.305	4	118.0445	0.093	4	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCH){3|C<3>}	H(CC[5a]C)	118.3340	0.000	1	118.3340	0.000	1	114.1773	2.942	88	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[4a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(C[4a]C[4a]2)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]C)(CC[4a]H)	H(CC[4a]C[5a])	C(C[5a]C[5a,6a]N[5a])(C[4a]C[4a]2)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]C)(CC[4a]H){1|H<1>,3|C<3>}	H(CC[4a]C[5a])	111.7470	0.000	1	111.7470	0.000	1	111.7470	0.000	1	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a,6,6]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]H){1|H<1>,2|C<3>,2|C<4>}	H(CC[5a]C[5])	115.7285	0.417	4	115.7285	0.174	4	115.7285	0.174	4	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H){2|C<3>,2|H<1>}	H(CC[5a]C[5])	114.4890	0.675	2	114.4890	0.455	2	116.4812	8.889	6	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]H){2|C<3>,2|H<1>}	H(CC[5a]C[5])	122.3210	0.000	1	122.3210	0.000	1	116.4812	8.889	6	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C[5])	115.4995	0.091	2	115.8627	0.400	3	116.4812	8.889	6	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H){1|H<1>,3|C<3>}	H(CC[5a]C[5])	116.5890	0.000	1	115.8627	0.400	3	116.4812	8.889	6	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	H(CC[5a]C[5])	115.6710	1.385	3	115.6710	1.918	3	118.2850	1.652	24	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(C[5]N[5]O[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a,6a]N[5a])(C[5]N[5]O[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(CC[5]H){1|H<1>,3|C<3>}	H(CC[5a]C[5])	118.8166	0.667	18	118.8166	0.444	18	118.2850	1.652	24	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(C[5]N[5]O[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a,6a]N[5a])(C[5]N[5]O[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(CC[5]H){1|H<1>,3|C<3>}	H(CC[5a]C[5])	117.7090	0.122	3	117.7090	0.015	3	118.2850	1.652	24	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[5]C[5]2)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]2)(C[5]C[5]2)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]H){1|C<3>}	H(CC[5a]C[5])	112.0890	0.000	1	112.0890	0.000	1	113.2960	2.914	2	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[5]C[5]2)(H)	C[5a](C[5a]N[5a]C)2(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]2)(C[5]C[5]2)(H)	C[5a](C[5a]N[5a]C)2(CC[5]H){1|C<3>}	H(CC[5a]C[5])	114.5030	0.000	1	114.5030	0.000	1	113.2960	2.914	2	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5]H){2|C<3>}	H(CC[5a]C[5])	113.4650	0.000	1	113.4650	0.000	1	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	116.8260	0.174	2	116.8260	0.030	2	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|H<1>}	H(CC[5a]C[5])	115.9985	0.945	2	115.9985	0.894	2	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	117.3755	0.688	2	117.5080	0.253	4	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H){2|C<3>}	H(CC[5a]C[5])	117.6405	0.463	2	117.5080	0.253	4	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[5]H){2|C<3>}	H(CC[5a]C[5])	116.9070	0.000	1	116.9070	0.000	1	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Pd)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Pd)(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	117.6300	0.000	1	117.6300	0.000	1	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Zn)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Zn)(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	116.8645	0.715	2	116.8645	0.511	2	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	115.6411	1.423	37	115.5311	2.166	50	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	115.8904	0.619	7	115.5311	2.166	50	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<4>,1|H<1>}	H(CC[5a]C[5])	111.9310	0.000	2	115.5311	2.166	50	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){2|C<3>}	H(CC[5a]C[5])	115.6848	1.083	4	115.5311	2.166	50	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C[5])	116.8710	0.000	1	116.9922	0.910	4	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	H(CC[5a]C[5])	117.0327	1.164	3	116.9922	0.910	4	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	116.2873	0.424	4	115.8567	1.839	36	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	115.7457	1.459	29	115.8567	1.839	36	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|C<3>}	H(CC[5a]C[5])	115.8795	1.015	2	115.8567	1.839	36	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|H<1>}	H(CC[5a]C[5])	117.3060	0.000	1	115.8567	1.839	36	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	112.1840	0.000	2	112.3570	0.090	3	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|O<2>}	H(CC[5a]C[5])	112.7030	0.000	1	112.3570	0.090	3	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	117.4350	0.000	1	117.4350	0.000	1	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	117.5170	0.000	1	117.5170	0.000	1	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]N[5,6]C[5])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]N[5,6]C[5])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[5]H){1|H<1>}	H(CC[5a]C[5])	110.4040	0.000	1	110.4040	0.000	1	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]Se[5]C[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]Se[5]C[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	117.6950	0.000	1	117.6950	0.000	1	115.7536	2.613	110	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	116.2665	0.631	2	116.2665	0.399	2	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5,6]C[5])(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5,6]C[5])(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]H){2|C<3>,2|N<2>}	H(CC[5a]C[5])	117.7540	0.000	1	117.7540	0.000	1	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	116.0380	0.257	2	116.0380	0.066	2	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	118.9205	0.144	6	118.9205	0.021	6	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	117.4790	0.000	1	117.4790	0.000	1	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	118.7680	0.000	1	118.7680	0.000	1	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	117.6940	0.076	2	117.6940	0.006	2	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	118.4470	0.000	1	118.4470	0.000	1	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	111.9840	0.000	1	111.9840	0.000	1	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	117.2390	0.468	5	117.2390	0.219	5	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	119.0140	0.276	3	119.0140	0.076	3	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	118.0530	0.177	2	118.0530	0.031	2	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	115.3100	0.000	1	115.3100	0.000	1	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5]H){1|Br<1>,1|C<3>}	H(CC[5a]C[5])	115.5530	0.000	1	115.9970	0.098	4	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	116.1450	0.124	3	115.9970	0.098	4	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	H(CC[5a]C[5])	114.8710	0.000	1	114.8710	0.000	1	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5]H)	H(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(CC[5a]C[5])	119.3578	0.931	6	119.3578	0.868	6	117.6311	2.826	39	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6,6]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6,6]N[5a])2(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]Ni)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,6,6]N[5a])2(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]Ni)(CC[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(CC[5a]2)	117.6930	0.110	4	118.0242	0.074	12	117.6533	0.497	16	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6,6]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6,6]N[5a])2(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]Ni)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,6,6]N[5a])2(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]Ni)(CC[5a]H){1|H<1>,2|C<3>,2|C<4>}	H(CC[5a]2)	118.1898	0.128	8	118.0242	0.074	12	117.6533	0.497	16	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6,6]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6,6]N[5a])2(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]Zn)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,6,6]N[5a])2(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]Zn)(CC[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(CC[5a]2)	116.5408	0.130	4	116.5408	0.017	4	117.6533	0.497	16	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,6]N[5a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(CC[5a]H){1|H<1>,4|C<4>}	H(CC[5a]2)	112.5050	0.000	1	112.5050	0.000	1	112.5050	0.000	1	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(CC[5a]H){1|H<1>,3|C<3>}	H(CC[5a]2)	117.4770	0.000	1	117.4770	0.000	1	114.9524	4.340	7	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,6a]C[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]2)	114.8145	0.008	2	114.8145	0.000	2	114.9524	4.340	7	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,6a]C[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]2)	114.2545	0.046	2	114.3902	6.122	4	114.9524	4.340	7	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,6a]C[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]H){2|C<3>,2|H<1>}	H(CC[5a]2)	114.5260	4.277	2	114.3902	6.122	4	114.9524	4.340	7	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pt)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pt)(CC[5a]H){1|H<1>,3|C<3>}	H(CC[5a]2)	116.5627	0.603	4	116.5627	0.364	4	116.7846	0.416	46	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(CC[5a]H){1|H<1>,3|C<3>}	H(CC[5a]2)	117.2541	0.276	16	117.2541	0.076	16	116.7846	0.416	46	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(CC[5a]H){1|H<1>,3|C<3>}	H(CC[5a]2)	117.4900	0.465	4	117.4900	0.216	4	116.7846	0.416	46	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(CC[5a]H){1|H<1>,3|C<3>}	H(CC[5a]2)	116.3551	0.537	22	116.3551	0.289	22	116.7846	0.416	46	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]N[5a]Ni)(C[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]N[5a]Ni)(C[5a]C[5a]H)(CC[5a]H){2|C<3>}	H(CC[5a]2)	118.9870	0.099	2	118.9870	0.010	2	118.9870	0.010	2	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,6]N[5a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2)	112.5920	0.000	1	112.5920	0.000	1	114.5051	5.431	48	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	114.3820	0.000	1	114.3820	0.000	1	114.5051	5.431	48	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]H){2|H<1>}	H(CC[5a]2)	115.8700	0.000	1	115.8700	0.000	1	114.5051	5.431	48	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Zn)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Zn)(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2)	116.6680	0.177	2	116.6680	0.031	2	114.5051	5.431	48	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	114.0691	2.316	14	113.6056	4.218	20	114.5051	5.431	48	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<4>,1|H<1>}	H(CC[5a]2)	112.6900	0.000	2	113.6056	4.218	20	114.5051	5.431	48	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){2|C<4>}	H(CC[5a]2)	112.4412	0.315	4	113.6056	4.218	20	114.5051	5.431	48	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(CC[5a]H){4|C<3>}	H(CC[5a]2)	117.8415	0.107	2	117.8415	0.011	2	114.5051	5.431	48	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ni)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ni)(CC[5a]H){4|C<3>}	H(CC[5a]2)	118.1210	0.022	4	118.1210	0.000	4	114.5051	5.431	48	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2)	113.5815	0.155	2	113.4140	0.096	3	114.5051	5.431	48	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H){2|C<4>}	H(CC[5a]2)	113.0790	0.000	1	113.4140	0.096	3	114.5051	5.431	48	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]V)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]V)(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2)	117.5710	0.133	4	117.5710	0.018	4	114.5051	5.431	48	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2)	112.6807	0.332	6	112.9258	0.341	10	114.5051	5.431	48	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|O<2>}	H(CC[5a]2)	113.2935	0.734	4	112.9258	0.341	10	114.5051	5.431	48	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])2(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[5a]H)	H(CC[5a]2)	C(C[5a]N[5a,6a]C[5a])2(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[5a]H){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]2)	113.7810	0.008	2	113.7810	0.000	2	113.7810	0.000	2	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	117.4790	0.000	1	117.4790	0.000	1	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2)	116.6100	0.667	4	116.6100	0.445	4	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	118.9970	0.161	2	118.9970	0.026	2	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5,5a]Ni)(C[5a]C[5,5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5,5a]Ni)(C[5a]C[5,5a]C)(CC[5a]H){2|C<3>}	H(CC[5a]2)	118.0330	0.034	2	118.0330	0.001	2	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	117.3894	0.654	36	117.2038	0.580	42	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]H){2|C<4>}	H(CC[5a]2)	116.0902	0.146	6	117.2038	0.580	42	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2)	117.8315	0.231	19	117.8315	0.053	19	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H){1|Br<1>,1|C<4>}	H(CC[5a]2)	114.3950	0.000	1	116.5624	0.655	55	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	116.9053	0.423	39	116.5624	0.655	55	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H){1|C<4>,1|H<1>}	H(CC[5a]2)	113.9270	0.018	2	116.5624	0.655	55	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H){2|C<4>}	H(CC[5a]2)	116.1057	0.471	13	116.5624	0.655	55	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2)	117.2299	0.297	34	117.2299	0.088	34	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	116.9844	0.564	211	116.9938	0.315	217	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2)	117.1355	0.206	2	116.9938	0.315	217	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H){1|C<4>,1|N<2>}	H(CC[5a]2)	117.4188	0.301	4	116.9938	0.315	217	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	117.1885	0.418	2	117.1885	0.175	2	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	116.2490	0.243	3	116.2490	0.059	3	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]C)(CC[5a]H){2|C<4>}	H(CC[5a]2)	114.8025	0.179	2	114.8025	0.032	2	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	117.0867	0.393	14	117.0867	0.155	14	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	116.7606	0.808	28	116.7606	0.653	28	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	117.9491	0.266	62	117.9628	0.074	64	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2)	118.3880	0.000	2	117.9628	0.074	64	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2)	118.2098	0.698	29	118.1377	0.468	33	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]H){1|C<4>,1|H<1>}	H(CC[5a]2)	117.6145	0.164	4	118.1377	0.468	33	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	116.8846	0.871	25	116.8846	0.759	25	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2)	117.0238	1.289	18	116.3297	1.481	34	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]H){1|C<4>,1|H<1>}	H(CC[5a]2)	115.5489	0.381	16	116.3297	1.481	34	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	116.7857	0.385	15	116.7857	0.148	15	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2)	117.3229	0.311	10	117.3229	0.096	10	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	117.7390	1.114	4	117.7390	1.242	4	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	116.3478	0.322	13	116.3478	0.104	13	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	116.0845	0.441	35	116.0845	0.194	35	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	115.5558	0.219	8	115.5558	0.048	8	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	H(CC[5a]2)	116.0702	0.543	125	115.9420	0.398	144	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H){1|C<4>,1|H<1>}	H(CC[5a]2)	114.4805	0.093	2	115.9420	0.398	144	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H){2|C<4>}	H(CC[5a]2)	115.1711	0.494	17	115.9420	0.398	144	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H){1|Br<1>,1|C<3>}	H(CC[5a]2)	116.5250	0.000	1	116.5208	0.328	95	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2)	116.5665	0.534	88	116.5208	0.328	95	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H){1|C<4>,1|H<1>}	H(CC[5a]2)	115.8487	0.787	6	116.5208	0.328	95	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Pd)(CC[5a]H)	H(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Pd)(CC[5a]H){3|C<3>}	H(CC[5a]2)	119.2800	0.000	1	119.2800	0.000	1	116.8110	0.798	906	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H)	H(CC[6,6]C[5a])	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H){1|C<4>,1|H<1>,2|C<3>}	H(CC[6,6]C[5a])	115.4638	0.291	5	115.6932	0.243	10	115.6645	0.228	11	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H)	H(CC[6,6]C[5a])	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H){1|H<1>,1|S<4>,2|C<3>}	H(CC[6,6]C[5a])	116.2060	0.598	3	115.6932	0.243	10	115.6645	0.228	11	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H)	H(CC[6,6]C[5a])	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H){2|C<3>,2|H<1>}	H(CC[6,6]C[5a])	115.4975	0.098	2	115.6932	0.243	10	115.6645	0.228	11	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CC[6,6]H)	H(CC[6,6]C[5a])	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CC[6,6]H){1|H<1>,2|C<3>}	H(CC[6,6]C[5a])	115.3780	0.000	1	115.3780	0.000	1	115.6645	0.228	11	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]C[6])	115.4790	0.000	1	115.4790	0.000	1	115.4807	2.954	7	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]H){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C[6])	115.9710	0.000	1	115.9710	0.000	1	115.4807	2.954	7	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C[6])	114.4310	0.000	1	114.6980	2.685	4	115.4807	2.954	7	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]C[6])	115.9275	0.392	2	114.6980	2.685	4	115.4807	2.954	7	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H){2|C<3>,2|H<1>}	H(CC[5a]C[6])	112.5060	0.000	1	114.6980	2.685	4	115.4807	2.954	7	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]H){2|C<3>,2|H<1>}	H(CC[5a]C[6])	118.1230	0.000	1	118.1230	0.000	1	115.4807	2.954	7	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H){1|C<3>,1|C<4>}	H(CC[5a]C[6])	113.0510	1.000	2	113.0510	1.000	2	114.4520	1.426	7	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6]H){2|H<1>}	H(CC[5a]C[6])	115.0124	0.717	5	115.0124	0.514	5	114.4520	1.426	7	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]O)(CC[6]H)	H(CC[5a]C[6])	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]O)(CC[6]H){1|C<3>,1|S<2>}	H(CC[5a]C[6])	115.6252	1.232	4	115.6252	1.519	4	115.6252	1.519	4	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]H){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C[6a])	113.5070	0.146	2	113.5070	0.021	2	116.5373	17.964	4	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]H){2|C<3>,2|H<1>}	H(CC[5a]C[6a])	116.6400	0.000	1	116.6400	0.000	1	116.5373	17.964	4	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]H){1|H<1>,2|C<3>}	H(CC[5a]C[6a])	122.4950	0.000	1	122.4950	0.000	1	116.5373	17.964	4	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]H){1|H<1>,3|C<3>}	H(CC[5a]C[6a])	113.4945	0.786	2	113.4945	0.617	2	114.9612	3.074	4	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]H){1|H<1>,1|N<2>,2|C<3>}	H(CC[5a]C[6a])	116.4280	0.004	2	116.4280	0.000	2	114.9612	3.074	4	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC[6a]H){1|C<4>,1|S<1>}	H(CC[5a]C[6a])	114.6913	0.152	3	114.6913	0.023	3	114.6913	0.023	3	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]O)(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]O)(CC[6a]H){1|H<1>,1|N<2>,2|C<3>}	H(CC[5a]C[6a])	116.5620	0.000	1	116.5620	0.000	1	116.5620	0.000	1	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]H){2|C<3>,2|H<1>}	H(CC[5a]C[6a])	114.7280	0.000	1	114.7280	0.000	1	114.7280	0.000	1	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]H){1|N<3>,3|C<3>}	H(CC[5a]C[6a])	117.8390	0.000	1	117.8390	0.000	1	115.7113	3.357	6	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CC[6a]H){1|C<4>,1|O<1>,2|C<3>}	H(CC[5a]C[6a])	113.6000	0.054	2	113.6000	0.003	2	115.7113	3.357	6	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[6a]H){1|C<3>,1|C<4>}	H(CC[5a]C[6a])	115.7490	0.000	1	115.7490	0.000	1	115.7113	3.357	6	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]O[5a]O)(CC[6a]H)	H(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]O[5a]O)(CC[6a]H){1|C<3>}	H(CC[5a]C[6a])	116.7400	1.105	2	116.7400	1.220	2	115.7113	3.357	6	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B)(CHN){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]N)	113.4460	0.000	1	113.4460	0.000	1	117.4221	10.440	21	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	H(CC[5a]N)	116.5530	0.000	1	116.5530	0.000	1	117.4221	10.440	21	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NC[6a]Pd)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Pd)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NC[6a]Pd)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Pd)(CHN){1|H<1>,2|C<3>}	H(CC[5a]N)	121.2844	0.406	5	121.2844	0.165	5	117.4221	10.440	21	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NCuN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NCuN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	H(CC[5a]N)	114.5550	0.000	1	114.5550	0.000	1	117.4221	10.440	21	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	H(CC[5a]N)	116.1520	0.000	1	116.1520	0.000	1	117.4221	10.440	21	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NNiN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NNiN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	H(CC[5a]N)	114.8353	0.418	4	114.8353	0.174	4	117.4221	10.440	21	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NPdC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NPdC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(CHN){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]N)	121.4840	0.195	3	121.4840	0.038	3	117.4221	10.440	21	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NPdN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NPdN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	H(CC[5a]N)	114.9886	0.414	5	114.9886	0.171	5	117.4221	10.440	21	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a,6a]-3:N[5a,6]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a,6])(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]N[5a,6])(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(CHN){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	H(CC[5a]N)	114.8607	0.150	3	114.8607	0.023	3	114.8607	0.023	3	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(NC[6a]B)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5,5a]C[6a])(CHN)	H(CC[5a]N)	C(C[5a]C[5a,6a]N[5a])(NC[6a]B)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5,5a]C[6a])(CHN){1|H<1>,2|O<2>,4|C<3>}	H(CC[5a]N)	114.9550	0.000	1	114.9550	0.000	1	114.9550	0.000	1	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN){3|C<3>}	H(CC[5a]N)	121.7780	0.000	2	121.7780	0.000	2	121.5200	0.092	4	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[6a]Pd)(H)	C[5a](C[5a]S[5a]Pd)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]2)(NC[6a]Pd)(H)	C[5a](C[5a]S[5a]Pd)(C[5a]C[5a]H)(CHN){1|H<1>}	H(CC[5a]N)	121.2620	0.098	2	121.2620	0.010	2	121.5200	0.092	4	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	116.4956	0.446	5	116.4956	0.199	5	117.1524	4.563	26	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[3]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[3]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	117.5200	0.000	1	117.5200	0.000	1	117.1524	4.563	26	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	116.9763	0.771	3	116.9763	0.594	3	117.1524	4.563	26	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	H(CC[5a]N)	115.0660	0.000	1	115.0660	0.000	1	117.1524	4.563	26	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	H(CC[5a]N)	117.5000	0.000	1	116.8760	0.327	3	117.1524	4.563	26	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	116.5640	0.264	2	116.8760	0.327	3	117.1524	4.563	26	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	117.1340	0.000	1	117.1340	0.000	1	117.1524	4.563	26	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Ir)(H)	C[5a](C[5a]C[5a]Ir)(N[5a]C[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Ir)(H)	C[5a](C[5a]C[5a]Ir)(N[5a]C[5a]C)(CHN){2|H<1>}	H(CC[5a]N)	122.9010	0.000	1	122.9010	0.000	1	117.1524	4.563	26	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	116.3858	0.715	4	116.3858	0.511	4	117.1524	4.563	26	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CHN){2|H<1>}	H(CC[5a]N)	115.7740	0.305	2	115.7740	0.093	2	117.1524	4.563	26	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCdC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCdC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	116.9900	0.000	1	116.9900	0.000	1	117.1524	4.563	26	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NIrC)(H)	C[5a](C[5a]C[5a]Ir)(N[5a]C[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NIrC)(H)	C[5a](C[5a]C[5a]Ir)(N[5a]C[5a]C)(CHN){2|H<1>}	H(CC[5a]N)	122.4110	0.298	2	122.4110	0.089	2	117.1524	4.563	26	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NPdN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NPdN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	114.6500	0.000	1	114.6500	0.000	1	117.1524	4.563	26	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NPtC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NPtC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	115.7530	0.000	1	115.7530	0.000	1	117.1524	4.563	26	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NAlC)(H)	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NAlC)(H)	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(CHN){2|C<3>}	H(CC[5a]N)	122.5575	0.190	2	122.5575	0.036	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NAlC)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NAlC)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	121.0365	0.297	6	121.0365	0.088	6	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NAuC)(H)	C[5a](N[5a]C[5a]Au)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NAuC)(H)	C[5a](N[5a]C[5a]Au)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	121.1010	0.749	8	121.1010	0.561	8	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	116.8835	0.162	2	116.8835	0.026	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	113.6510	0.000	1	113.6510	0.000	1	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[3x6]Mg)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[3x6]Mg)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	119.1825	0.168	2	119.1825	0.028	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6]Fe)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6]Fe)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	121.1940	0.000	1	121.1940	0.000	1	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|Br<1>,1|C<4>}	H(CC[5a]N)	115.9705	0.882	2	116.1530	0.197	6	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	116.2442	0.188	4	116.1530	0.197	6	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	116.2900	0.267	2	116.2900	0.071	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6]Pd)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6]Pd)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	120.5085	0.067	2	120.5085	0.005	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(CHN){2|C<3>}	H(CC[5a]N)	121.1210	0.113	4	121.1210	0.013	4	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	122.2932	0.469	11	122.2932	0.220	11	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Co)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Co)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	121.2098	0.551	12	121.2247	0.306	21	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Co)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Co)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	121.2444	0.588	9	121.2247	0.306	21	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Cr)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Cr)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	120.5643	0.419	3	120.6558	0.254	9	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Cr)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Cr)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	120.7015	0.573	6	120.6558	0.254	9	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	C[5a](N[5a]C[5a,6a]Cu)(C[5a]C[5a,6a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	C[5a](N[5a]C[5a,6a]Cu)(C[5a]C[5a,6a]H)(CHN){2|C<3>}	H(CC[5a]N)	120.3580	0.000	1	120.3580	0.000	1	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	120.0093	0.118	4	120.5373	1.134	23	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	120.9875	0.572	15	120.5373	1.134	23	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	119.3768	1.896	4	120.5373	1.134	23	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Eu)(H)	C[5a](N[5a]C[5a]Eu)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Eu)(H)	C[5a](N[5a]C[5a]Eu)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	118.8370	0.307	2	118.8370	0.094	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Fe)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Fe)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	120.4370	0.000	1	120.4370	0.000	1	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|Br<1>,1|C<4>}	H(CC[5a]N)	116.3190	0.000	1	116.3080	0.006	3	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	116.3025	0.110	2	116.3080	0.006	3	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Ir)(H)	C[5a](N[5a]C[5a,6a]Ir)(C[5a]C[5a,6a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Ir)(H)	C[5a](N[5a]C[5a,6a]Ir)(C[5a]C[5a,6a]H)(CHN){2|C<3>}	H(CC[5a]N)	121.0885	0.285	2	121.0885	0.081	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Ir)(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Ir)(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	120.6480	0.000	1	120.6480	0.000	1	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	119.6938	0.246	5	119.6938	0.060	5	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Mo)(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Mo)(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CHN){2|C<4>}	H(CC[5a]N)	120.5270	0.247	2	120.5270	0.061	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	121.1198	0.145	5	121.0253	2.498	12	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	118.4685	2.778	2	121.0253	2.498	12	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	121.9536	0.750	5	121.0253	2.498	12	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CHN){1|C<3>,1|C<4>}	H(CC[5a]N)	121.1220	0.000	1	121.1220	0.000	1	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	120.6140	0.567	15	120.6455	0.231	23	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	120.7045	0.280	8	120.6455	0.231	23	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Pt)(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Pt)(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	121.1410	0.317	5	121.1410	0.101	5	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Sm)(H)	C[5a](N[5a]C[5a]Sm)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Sm)(H)	C[5a](N[5a]C[5a]Sm)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	119.2325	0.903	2	119.2325	0.815	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Sn)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Sn)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	120.6380	1.165	2	120.6380	1.358	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Zn)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Zn)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	119.1655	0.162	2	119.1655	0.026	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCoC)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCoC)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	122.5595	0.139	2	122.5595	0.019	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCoC)(H)	C[5a](N[5a]N[5a]Co)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCoC)(H)	C[5a](N[5a]N[5a]Co)(C[5a]C[5a]H)(CHN){1|C<4>}	H(CC[5a]N)	121.5515	0.240	2	121.5515	0.057	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCrC)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCrC)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	121.5620	0.000	1	121.7570	0.076	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCrC)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCrC)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	121.9520	0.000	1	121.7570	0.076	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CHN){1|C<3>,1|C<4>}	H(CC[5a]N)	120.9303	0.492	4	120.9303	0.242	4	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	117.2875	4.167	4	117.2875	17.361	4	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN){1|C<3>}	H(CC[5a]N)	120.3700	0.000	1	122.2610	5.114	3	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN){1|C<4>}	H(CC[5a]N)	124.7660	0.000	1	122.2610	5.114	3	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN){1|H<1>}	H(CC[5a]N)	121.6470	0.000	1	122.2610	5.114	3	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(CC[5a]N)	119.6905	0.265	4	120.6356	1.033	10	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	121.2657	0.791	6	120.6356	1.033	10	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	120.5180	0.000	1	121.1366	1.761	7	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN){1|C<4>}	H(CC[5a]N)	120.5503	1.796	3	121.1366	1.761	7	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN){1|H<1>}	H(CC[5a]N)	121.9290	0.639	3	121.1366	1.761	7	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]N[5a]Fe)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]N[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>}	H(CC[5a]N)	122.1890	0.202	4	122.1890	0.041	4	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NLiC)(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NLiC)(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	115.1350	0.000	1	115.0487	1.350	3	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NLiC)(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NLiC)(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	115.0055	1.640	2	115.0487	1.350	3	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NMgC)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NMgC)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	119.5524	0.454	8	119.5524	0.206	8	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NNiC)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NNiC)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	121.5299	0.372	10	121.6308	0.251	15	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NNiC)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NNiC)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	121.8326	0.699	5	121.6308	0.251	15	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NNiN)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NNiN)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(CHN){1|H<1>}	H(CC[5a]N)	121.9590	0.687	3	121.9590	0.471	3	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NRuC)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NRuC)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	120.4120	0.000	1	120.4120	0.000	1	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NSnC)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NSnC)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	119.7685	0.879	2	119.7685	0.773	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NSrC)(H)	C[5a](N[5a]C[5a]Sr)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NSrC)(H)	C[5a](N[5a]C[5a]Sr)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	119.1780	0.683	2	119.1780	0.467	2	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NZnC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NZnC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(CC[5a]N)	120.1360	0.450	3	119.4017	2.292	4	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NZnC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NZnC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	117.1990	0.000	1	119.4017	2.292	4	120.4808	3.136	240	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5a]B[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5a]H)	H(CC[5a]N[5a])	C(C[5a]C[5a]N[5a])(N[5a]B[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5a]H){2|H<1>}	H(CC[5a]N[5a])	116.4060	0.674	3	116.4060	0.454	3	116.4060	0.454	3	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CN[5a]H)	H(CC[5a]N[5a])	C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CN[5a]H){1|C<3>,1|C<4>}	H(CC[5a]N[5a])	118.6470	0.041	2	118.6470	0.002	2	118.6470	0.002	2	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[6]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[6]B[6]N[6])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[6]H)	H(CC[5a]N[6])	C(C[5a]C[5a]N[5a])(N[6]B[6]N[6])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[6]H){1|C<4>,1|H<1>}	H(CC[5a]N[6])	114.7970	0.000	1	114.7970	0.000	1	114.6565	0.039	2	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[6]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[6]B[6]N[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]H)	H(CC[5a]N[6])	C(C[5a]C[5a]N[5a])(N[6]B[6]N[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]H){2|H<1>}	H(CC[5a]N[6])	114.5160	0.000	1	114.5160	0.000	1	114.6565	0.039	2	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	C[6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[6a]H)	H(CC[5a]C[6a])	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[6a]H){1|C<3>,1|C<4>}	H(CC[5a]C[6a])	115.4300	0.000	1	115.4300	0.000	1	115.4300	0.000	1	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CN[5a]H)	H(CC[5a]N[5a])	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CN[5a]H){1|C<3>,1|C<4>}	H(CC[5a]N[5a])	117.6950	0.000	1	117.6950	0.000	1	117.6950	0.000	1	116.9625	4.319	1923	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:N-3:H-1:	N[5a]-4:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[3x6]Li)(H)	C[5a](N[5a]C[5a]Li2)(C[5a]C[5a]H)(CHN)	H(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[3x6]Li)(H)	C[5a](N[5a]C[5a]Li2)(C[5a]C[5a]H)(CHN){2|H<1>}	H(CC[5a]N)	112.8590	0.000	1	112.8590	0.000	1	112.8590	0.000	1	112.8590	0.000	1	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:4:1:	2:2:3:	3:	C[5a]-3:P-4:H-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(PO3)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHP)	H(CC[5a]P)	C(C[5a]N[5a]S[5a])(PO3)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHP){2|C<3>}	H(CC[5a]P)	121.8630	0.000	1	121.8630	0.000	1	121.8630	0.000	1	121.8630	0.000	1	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]O[5a])(CHHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6a]O[5a])(CHHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH){1|H<1>,1|N<2>,2|C<3>}	H(CC[5a]C)	117.2140	0.000	1	117.2140	0.000	1	117.2140	0.000	1	114.7310	34.399	5	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CN[6]HH)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CN[6]HH)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<4>}	H(CC[5a]C)	122.9230	0.000	1	122.9230	0.000	1	122.9230	0.000	1	114.7310	34.399	5	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CHHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CHHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	H(CC[5a]C)	110.7630	0.000	1	110.7630	0.000	1	110.7630	0.000	1	114.7310	34.399	5	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CHHS)(H)	C[5a](N[5a]C[5a,6a]Ni)(N[5a]C[5a,6a])(CCH)	H(CC[5a]C)	C(C[5a]N[5a]2)(CHHS)(H)	C[5a](N[5a]C[5a,6a]Ni)(N[5a]C[5a,6a])(CCH){2|C<3>}	H(CC[5a]C)	107.7660	0.000	1	107.7660	0.000	1	107.7660	0.000	1	114.7310	34.399	5	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:4:1:	3:2:3:	3:	C[5a]-3:Si-4:H-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]O[5a])(SiC3)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(O[5a]C[5a,6a])(CSiH)	H(CC[5a]Si)	C(C[5a]C[5a,6a]O[5a])(SiC3)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(O[5a]C[5a,6a])(CSiH){1|H<1>,3|C<3>}	H(CC[5a]Si)	114.9890	0.000	1	114.9890	0.000	1	114.9890	0.000	1	114.7310	34.399	5	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(CH3)(H)	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCH)	H(CC[5a]C)	C(C[5a]C[5a,6]C[5a])(CH3)(H)	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCH){1|B<4>,1|C<3>,1|N<2>}	H(CC[5a]C)	109.2360	0.000	1	109.2360	0.000	1	109.2360	0.000	1	112.9145	27.063	2	116.9740	5.197	3591	116.9740	5.197	3591
930	727	951	0:SP2_SP-NON_SP2	C	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCCH)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CCH)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCCH)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CCH){1|Se<1>,1|C<4>}	H(CC[5a]C)	116.5930	0.000	1	116.5930	0.000	1	116.5930	0.000	1	112.9145	27.063	2	116.9740	5.197	3591	116.9740	5.197	3591