983	466	930	0:SP1_SP2_SP3	C	C[6,6]	C	4:3:	4:3:2:1:	2:1:1:	C[6,6]-4:C-3:	C[3x6]-4:C[6,6]-3:C-2:H-1:	C-2:H-1:H-1:	C(C[6,6]C[3x6]C[6,6]H)(CHH)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]H)(CC)(H)	C(CC[6,6])(H)2	C(C[6,6]C[3x6]C[6,6]H)(CHH)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]H)(CC)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6,6])(H)2	130.5770	0.000	1	130.5770	0.000	1	130.5770	0.000	1	130.5770	0.000	1	130.5770	0.000	1	130.5770	0.000	1
983	466	951	0:SP1_SP-NON_SP3	C	C[6]	H	4:1:	4:4:2:1:	2:	C[6]-4:H-1:	C[6]-4:C[6]-4:C-2:H-1:	C-2:	C(C[6]C[6]2H)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CH)(H)	H(CC[6])	C(C[6]C[6]2H)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CH)(H){1|O<2>,2|C<4>,2|H<1>}	H(CC[6])	118.3200	0.000	1	118.3200	0.000	1	118.3200	0.000	1	113.8125	40.635	2	113.8125	40.635	2	113.8125	40.635	2
983	466	951	0:SP1_SP-NON_SP3	C	C[6]	H	4:1:	4:4:2:1:	2:	C[6]-4:H-1:	C[6]-4:N[6]-4:C-2:H-1:	C-2:	C(C[6]C[6]N[6]H)(H)	C[6](C[6]C[6]CO)(N[6]C[6]CH)(CH)(H)	H(CC[6])	C(C[6]C[6]N[6]H)(H)	C[6](C[6]C[6]CO)(N[6]C[6]CH)(CH)(H){1|H<1>,1|O<2>,3|C<4>}	H(CC[6])	109.3050	0.000	1	109.3050	0.000	1	109.3050	0.000	1	113.8125	40.635	2	113.8125	40.635	2	113.8125	40.635	2
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	3:3:2:2:	2:4:	C[3x6]-4:C-2:	C[6,6,6a]-3:C[6,6,6a]-3:O[6,6]-2:C-2:	C-2:Si-4:	C(C[3x6]C[6,6,6a]2O[6,6])(CSi)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(O[6,6]O[6,6])(CC)	C(CC[3x6])(SiC3)	C(C[3x6]C[6,6,6a]2O[6,6])(CSi)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(O[6,6]O[6,6])(CC){1|C<4>,1|H<1>,5|C<3>}	C(CC[3x6])(SiC3)	170.1665	0.105	2	170.1665	0.011	2	170.1665	0.011	2	170.1665	0.011	2	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	3:3:3:2:	2:2:	C[3x6]-4:C-2:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:C-2:	C-2:C-2:	C(C[3x6]C[6,6,6a]3)(CC)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(CC)	C(CC[3x6])(CC)	C(C[3x6]C[6,6,6a]3)(CC)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(CC){1|C<4>,3|H<1>,6|C<3>}	C(CC[3x6])(CC)	175.5060	1.981	7	175.5060	3.924	7	175.5060	3.924	7	175.5060	3.924	7	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	3:3:3:2:	2:3:	C[3x6]-4:C-2:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:C-2:	C-2:C-3:	C(C[3x6]C[6,6,6a]3)(CC)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(CC)	C(CC[3x6])(CCH)	C(C[3x6]C[6,6,6a]3)(CC)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(CC){1|C<4>,3|H<1>,6|C<3>}	C(CC[3x6])(CCH)	176.6740	1.500	2	176.6740	2.251	2	176.6740	2.251	2	176.6740	2.251	2	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	3:3:3:2:	3:2:	C[3x6]-4:C-2:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:C-2:	C[6a]-3:C-2:	C(C[3x6]C[6,6,6a]3)(CC[6a])	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(CC)	C(C[6a]C[5a,6a]C[6a])(CC[3x6])	C(C[3x6]C[6,6,6a]3)(CC[6a])	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(CC){1|C<4>,3|H<1>,6|C<3>}	C(C[6a]C[5a,6a]C[6a])(CC[3x6])	176.5225	3.446	2	176.5225	11.873	2	174.9417	13.434	3	175.1963	9.215	4	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	3:3:3:2:	3:2:	C[3x6]-4:C-2:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:C-2:	C[6a]-3:C-2:	C(C[3x6]C[6,6,6a]3)(CC[6a])	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(CC)	C(C[6a]C[6a]2)(CC[3x6])	C(C[3x6]C[6,6,6a]3)(CC[6a])	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(CC){1|C<4>,3|H<1>,6|C<3>}	C(C[6a]C[6a]2)(CC[3x6])	171.7800	0.000	1	171.7800	0.000	1	174.9417	13.434	3	175.1963	9.215	4	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	3:3:3:2:	3:2:	C[3x6]-4:C-2:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6]-3:C-2:	C[6a]-3:C-2:	C(C[3x6]C[6,6,6a]2C[6,6])(CC[6a])	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]C[6a])(CC)	C(C[6a]C[6a]2)(CC[3x6])	C(C[3x6]C[6,6,6a]2C[6,6])(CC[6a])	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]C[6a])(CC){1|C<4>,2|H<1>,7|C<3>}	C(C[6a]C[6a]2)(CC[3x6])	175.9600	0.000	1	175.9600	0.000	1	175.9600	0.000	1	175.1963	9.215	4	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	4:4:4:2:	2:1:	C[3x6]-4:C-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-2:	C-2:H-1:	C(C[3x6]C[6,6]3)(CH)	C[3x6](C[6,6]C[3x6]HH)3(CC)	C(CC[3x6])(H)	C(C[3x6]C[6,6]3)(CH)	C[3x6](C[6,6]C[3x6]HH)3(CC){1|C<2>,2|H<1>,3|C<4>}	C(CC[3x6])(H)	177.8910	0.600	2	177.8910	0.360	2	177.5102	0.232	5	177.2392	0.928	13	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	4:4:4:2:	2:1:	C[3x6]-4:C-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-2:	C-2:H-1:	C(C[3x6]C[6,6]3)(CH)	C[3x6](C[6,6]C[4x6]HH)3(CC)	C(CC[3x6])(H)	C(C[3x6]C[6,6]3)(CH)	C[3x6](C[6,6]C[4x6]HH)3(CC){3|C<4>,3|H<1>}	C(CC[3x6])(H)	177.0450	0.000	1	177.0450	0.000	1	177.5102	0.232	5	177.2392	0.928	13	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	4:4:4:2:	2:1:	C[3x6]-4:C-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-2:	C-2:H-1:	C(C[3x6]C[6,6]3)(CH)	C[3x6](C[6,6]C[6,6]HH)3(CC)	C(CC[3x6])(H)	C(C[3x6]C[6,6]3)(CH)	C[3x6](C[6,6]C[6,6]HH)3(CC){1|C<4>,6|H<1>}	C(CC[3x6])(H)	177.3620	0.134	2	177.3620	0.018	2	177.5102	0.232	5	177.2392	0.928	13	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	4:4:4:2:	2:1:	C[3x6]-4:C-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-2:	C-2:I-1:	C(C[3x6]C[6,6]3)(CI)	C[3x6](C[6,6]C[6,6]HH)3(CC)	C(CC[3x6])(I)	C(C[3x6]C[6,6]3)(CI)	C[3x6](C[6,6]C[6,6]HH)3(CC){1|C<4>,6|H<1>}	C(CC[3x6])(I)	177.0697	1.172	8	177.0697	1.374	8	177.0697	1.374	8	177.2392	0.928	13	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	4:4:4:2:	2:2:	C[3x6]-4:C-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-2:	C-2:C-2:	C(C[3x6]C[6,6]3)(CC)	C[3x6](C[6,6]C[6,6]HH)3(CC)	C(CC[3x6])(CC)	C(C[3x6]C[6,6]3)(CC)	C[3x6](C[6,6]C[6,6]HH)3(CC){1|C<4>,6|H<1>}	C(CC[3x6])(CC)	178.7660	0.000	1	178.7660	0.000	1	178.7660	0.000	1	178.7660	0.000	1	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	4:4:4:2:	2:3:	C[3x6]-4:C-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-2:	C-2:C-3:	C(C[3x6]C[6,6]3)(CC)	C[3x6](C[6,6]C[6,6]HH)3(CC)	C(CC[3x6])(COO)	C(C[3x6]C[6,6]3)(CC)	C[3x6](C[6,6]C[6,6]HH)3(CC){1|C<4>,6|H<1>}	C(CC[3x6])(COO)	174.9165	4.867	2	174.9165	23.688	2	174.9165	23.688	2	174.9165	23.688	2	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	4:4:4:2:	3:2:	C[3x6]-4:C-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-2:	C[6]-3:C-2:	C(C[3x6]C[6,6]3)(CC[6])	C[3x6](C[6,6]C[6,6]HH)3(CC)	C(C[6]C[6]2)(CC[3x6])	C(C[3x6]C[6,6]3)(CC[6])	C[3x6](C[6,6]C[6,6]HH)3(CC){1|C<4>,6|H<1>}	C(C[6]C[6]2)(CC[3x6])	177.2200	0.000	1	177.2200	0.000	1	177.2200	0.000	1	177.1701	2.088	17	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	4:4:4:2:	3:2:	C[3x6]-4:C-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-2:	C[6a]-3:C-2:	C(C[3x6]C[6,6]3)(CC[6a])	C[3x6](C[6,6]C[3x6]HH)3(CC)	C(C[6a]C[6a,6a]2)(CC[3x6])	C(C[3x6]C[6,6]3)(CC[6a])	C[3x6](C[6,6]C[3x6]HH)3(CC){3|C<4>,3|H<1>}	C(C[6a]C[6a,6a]2)(CC[3x6])	176.5570	0.000	1	176.5570	0.000	1	177.1669	2.227	16	177.1701	2.088	17	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	4:4:4:2:	3:2:	C[3x6]-4:C-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-2:	C[6a]-3:C-2:	C(C[3x6]C[6,6]3)(CC[6a])	C[3x6](C[6,6]C[3x6]HH)3(CC)	C(C[6a]C[6a]2)(CC[3x6])	C(C[3x6]C[6,6]3)(CC[6a])	C[3x6](C[6,6]C[3x6]HH)3(CC){1|C<2>,2|H<1>,3|C<4>}	C(C[6a]C[6a]2)(CC[3x6])	176.1725	1.672	2	177.1877	2.837	12	177.1669	2.227	16	177.1701	2.088	17	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	4:4:4:2:	3:2:	C[3x6]-4:C-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-2:	C[6a]-3:C-2:	C(C[3x6]C[6,6]3)(CC[6a])	C[3x6](C[6,6]C[3x6]HH)3(CC)	C(C[6a]C[6a]2)(CC[3x6])	C(C[3x6]C[6,6]3)(CC[6a])	C[3x6](C[6,6]C[3x6]HH)3(CC){3|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[3x6])	177.0255	1.683	8	177.1877	2.837	12	177.1669	2.227	16	177.1701	2.088	17	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	4:4:4:2:	3:2:	C[3x6]-4:C-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-2:	C[6a]-3:C-2:	C(C[3x6]C[6,6]3)(CC[6a])	C[3x6](C[6,6]C[3x6]HH)3(CC)	C(C[6a]C[6a]2)(CC[3x6])	C(C[3x6]C[6,6]3)(CC[6a])	C[3x6](C[6,6]C[3x6]HH)3(CC){6|C<4>}	C(C[6a]C[6a]2)(CC[3x6])	178.8515	0.876	2	177.1877	2.837	12	177.1669	2.227	16	177.1701	2.088	17	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[3x6]	C	4:2:	4:4:4:2:	3:2:	C[3x6]-4:C-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-2:	C[6a]-3:C-2:	C(C[3x6]C[6,6]3)(CC[6a])	C[3x6](C[6,6]C[6,6]HH)3(CC)	C(C[6a]C[6a]2)(CC[3x6])	C(C[3x6]C[6,6]3)(CC[6a])	C[3x6](C[6,6]C[6,6]HH)3(CC){1|C<4>,6|H<1>}	C(C[6a]C[6a]2)(CC[3x6])	177.2873	0.944	3	177.2873	0.891	3	177.1669	2.227	16	177.1701	2.088	17	176.4085	5.110	48	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[4x6]	C	4:2:	4:4:4:2:	2:1:	C[4x6]-4:C-2:	C[4x6]-4:C[4x6]-4:C[6,6]-4:C-2:	C-2:H-1:	C(C[4x6]C[4x6]2C[6,6])(CH)	C[4x6](C[4x6]C[4x6]C[6,6]H)2(C[6,6]C[3x6]HH)(CC)	C(CC[4x6])(H)	C(C[4x6]C[4x6]2C[6,6])(CH)	C[4x6](C[4x6]C[4x6]C[6,6]H)2(C[6,6]C[3x6]HH)(CC){4|C<4>,7|H<1>}	C(CC[4x6])(H)	178.5300	0.593	2	178.5300	0.351	2	178.5300	0.351	2	178.5300	0.351	2	178.5300	0.351	2	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6,6]	C	4:2:	3:4:3:2:	2:1:	C[6,6]-4:C-2:	C[6,6]-3:C[6]-4:C[6]-3:C-2:	C-2:H-1:	C(C[6,6]C[6,6]C[6]2)(CH)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(C[6]C[6]H)(CC)	C(CC[6,6])(H)	C(C[6,6]C[6,6]C[6]2)(CH)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(C[6]C[6]H)(CC){1|C<2>,2|C<3>,2|C<4>,3|H<1>}	C(CC[6,6])(H)	172.7565	0.322	2	172.7565	0.104	2	172.7565	0.104	2	172.7565	0.104	2	174.6298	3.981	5	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6,6]	C	4:2:	4:4:2:2:	2:1:	C[6,6]-4:C-2:	C[5,5,6,6]-4:C[3x6]-4:C-2:O-2:	C-2:H-1:	C(C[6,6]C[5,5,6,6]C[3x6]O)(CH)	C[6,6](C[5,5,6,6]C[5,3x6]N[5,5]C[5])(C[3x6]C[6,6]2H)(CC)(OH)	C(CC[6,6])(H)	C(C[6,6]C[5,5,6,6]C[3x6]O)(CH)	C[6,6](C[5,5,6,6]C[5,3x6]N[5,5]C[5])(C[3x6]C[6,6]2H)(CC)(OH){1|C<3>,1|S<4>,3|C<4>,6|H<1>}	C(CC[6,6])(H)	176.6380	0.000	1	176.6380	0.000	1	176.6380	0.000	1	176.6380	0.000	1	174.6298	3.981	5	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6,6]	C	4:2:	4:4:3:2:	2:1:	C[6,6]-4:C-2:	C[6,6]-4:C[6]-4:N[6]-3:C-2:	C-2:H-1:	C(C[6,6]C[6,6]C[6]N[6])(CH)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(N[6]C[6]C)(CC)	C(CC[6,6])(H)	C(C[6,6]C[6,6]C[6]N[6])(CH)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(N[6]C[6]C)(CC){4|C<4>,6|H<1>}	C(CC[6,6])(H)	176.7750	0.000	1	176.7750	0.000	1	176.7750	0.000	1	176.7750	0.000	1	174.6298	3.981	5	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6,6]	C	4:2:	4:4:3:2:	2:4:	C[6,6]-4:C-2:	C[5,6,6]-4:C[6]-4:C[6]-3:C-2:	C-2:Si-4:	C(C[6,6]C[5,6,6]C[6]2)(CSi)	C[6,6](C[5,6,6]C[5,6,6]C[5]H)(C[6]C[6]HO)(C[6]O[6]O)(CC)	C(CC[6,6])(SiC3)	C(C[6,6]C[5,6,6]C[6]2)(CSi)	C[6,6](C[5,6,6]C[5,6,6]C[5]H)(C[6]C[6]HO)(C[6]O[6]O)(CC){1|O<2>,3|H<1>,4|C<4>}	C(CC[6,6])(SiC3)	174.2230	0.000	1	174.2230	0.000	1	174.2230	0.000	1	174.2230	0.000	1	174.6298	3.981	5	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	2:3:2:1:	3:2:	C[6]-4:C-2:	O[6]-2:C[6]-3:C-2:H-1:	C[6a]-3:C-2:	C(C[6]C[6]O[6]H)(CC[6a])	C[6](O[6]C[6,6a])(C[6]C[6]H)(CC)(H)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]O[6]H)(CC[6a])	C[6](O[6]C[6,6a])(C[6]C[6]H)(CC)(H){3|C<3>}	C(C[6a]C[6a]2)(CC[6])	173.8710	0.000	1	173.8710	0.000	1	173.8710	0.000	1	173.8710	0.000	1	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	2:3:4:2:	3:2:	C[6]-4:C-2:	O[6]-2:C[6]-3:C-4:C-2:	C[6a]-3:C-2:	C(C[6]C[6]O[6]C)(CC[6a])	C[6](O[6]C[6,6])(C[6]C[6]C)(CF3)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]O[6]C)(CC[6a])	C[6](O[6]C[6,6])(C[6]C[6]C)(CF3)(CC){1|H<1>,1|N<3>,2|C<3>}	C(C[6a]C[6a]2)(CC[6])	176.4550	0.000	1	176.4550	0.000	1	176.4550	0.000	1	176.4550	0.000	1	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	2:4:2:1:	3:2:	C[6]-4:C-2:	O[6]-2:C[6]-4:C-2:H-1:	C[6a]-3:C-2:	C(C[6]C[6]O[6]H)(CC[6a])	C[6](O[6]C[6,6a])(C[6]C[6]CC)(CC)(H)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]O[6]H)(CC[6a])	C[6](O[6]C[6,6a])(C[6]C[6]CC)(CC)(H){1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6])	173.1750	3.060	2	173.1750	9.366	2	173.1750	9.366	2	173.1750	9.366	2	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:2:2:1:	3:2:	C[6]-4:C-2:	S[6]-3:S[6]-2:C-2:H-1:	C[6a]-3:C-2:	C(C[6]S[6]2H)(CC[6a])	C[6](S[6]C[6]O)(S[6]C[6])(CC)(H)	C(C[6a]C[6a]2)(CC[6])	C(C[6]S[6]2H)(CC[6a])	C[6](S[6]C[6]O)(S[6]C[6])(CC)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6])	174.8970	0.345	4	174.8970	0.119	4	174.8970	0.119	4	174.8970	0.119	4	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:2:4:2:	4:2:	C[6]-4:C-2:	C[6,6a]-3:O[6]-2:C-4:C-2:	C[3]-4:C-2:	C(C[6]C[6,6a]O[6]C)(CC[3])	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CF3)(CC)	C(C[3]C[3]2H)(CC[6])	C(C[6]C[6,6a]O[6]C)(CC[3])	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CF3)(CC){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3]2H)(CC[6])	177.4115	0.998	2	177.4115	0.995	2	177.4115	0.995	2	177.4115	0.995	2	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:1:	2:1:	C[6]-4:C-2:	C[5a,6]-3:C[6,6a]-3:C-2:H-1:	C-2:H-1:	C(C[6]C[5a,6]C[6,6a]H)(CH)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(CC)(H)	C(CC[6])(H)	C(C[6]C[5a,6]C[6,6a]H)(CH)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(CC)(H){1|H<1>,1|S<2>,2|C<4>,3|C<3>}	C(CC[6])(H)	178.2245	1.001	2	178.2245	1.001	2	178.2245	1.001	2	177.6435	1.631	4	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:1:	2:1:	C[6]-4:C-2:	C[6]-3:C[6]-3:C-2:O-1:	C-2:H-1:	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]Br)2(CC)(O)	C(CC[6])(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]Br)2(CC)(O){2|Br<1>,1|C<4>}	C(CC[6])(H)	177.0625	1.595	2	177.0625	2.543	2	177.0625	2.543	2	177.6435	1.631	4	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:1:	2:3:	C[6]-4:C-2:	N[6]-3:C[6]-3:C-2:H-1:	C-2:C-3:	C(C[6]C[6]N[6]H)(CC)	C[6](N[6]C[6,6a]C)(C[6]C[6]O)(CC)(H)	C(CC[6])(CCH)	C(C[6]C[6]N[6]H)(CC)	C[6](N[6]C[6,6a]C)(C[6]C[6]O)(CC)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[6])(CCH)	167.5737	1.179	3	167.5737	1.390	3	167.5737	1.390	3	167.5737	1.390	3	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:1:	3:2:	C[6]-4:C-2:	C[6,6a]-3:N[6]-3:C-2:H-1:	C[6a]-3:C-2:	C(C[6]C[6,6a]N[6]H)(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CC)(H)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6,6a]N[6]H)(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CC)(H){1|H<1>,1|N<2>,5|C<3>}	C(C[6a]C[6a]2)(CC[6])	175.7595	1.842	2	175.7595	3.393	2	176.2587	2.444	3	176.2186	1.309	5	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:1:	3:2:	C[6]-4:C-2:	C[6,6a]-3:N[6]-3:C-2:H-1:	C[6a]-3:C-2:	C(C[6]C[6,6a]N[6]H)(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]H)(CC)(H)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6,6a]N[6]H)(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]H)(CC)(H){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	C(C[6a]C[6a]2)(CC[6])	177.2570	0.000	1	177.2570	0.000	1	176.2587	2.444	3	176.2186	1.309	5	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:1:	3:2:	C[6]-4:C-2:	C[6]-3:C[6]-3:C-2:H-1:	C[6a]-3:C-2:	C(C[6]C[6]2H)(CC[6a])	C[6](C[6]C[6]C)2(CC)(H)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2H)(CC[6a])	C[6](C[6]C[6]C)2(CC)(H){1|N<3>,2|C<4>}	C(C[6a]C[6a]2)(CC[6])	175.7490	0.000	1	175.7490	0.000	1	175.7490	0.000	1	176.2186	1.309	5	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:1:	3:2:	C[6]-4:C-2:	N[6]-3:C[6]-3:C-2:H-1:	C[6a]-3:C-2:	C(C[6]C[6]N[6]H)(CC[6a])	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC)(H)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]N[6]H)(CC[6a])	C[6](N[6]C[6,6a]C)(C[6]C[6]H)(CC)(H){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6])	176.5680	0.000	1	176.5680	0.000	1	176.5680	0.000	1	176.2186	1.309	5	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:2:	2:1:	C[6]-4:C-2:	C[6,6a]-3:C[6,6a]-3:C-2:O-2:	C-2:H-1:	C(C[6]C[6,6a]2O)(CH)	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OC)	C(CC[6])(H)	C(C[6]C[6,6a]2O)(CH)	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OC){1|C<4>,2|H<1>,4|C<3>}	C(CC[6])(H)	177.9280	1.105	2	177.9280	1.220	2	176.4663	3.739	12	177.0853	2.756	25	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:2:	2:1:	C[6]-4:C-2:	C[6,6a]-3:C[6,6a]-3:C-2:O-2:	C-2:H-1:	C(C[6]C[6,6a]2O)(CH)	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH)	C(CC[6])(H)	C(C[6]C[6,6a]2O)(CH)	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH){1|C<4>,2|H<1>,4|C<3>}	C(CC[6])(H)	178.0135	1.634	2	176.1740	3.865	10	176.4663	3.739	12	177.0853	2.756	25	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:2:	2:1:	C[6]-4:C-2:	C[6,6a]-3:C[6,6a]-3:C-2:O-2:	C-2:H-1:	C(C[6]C[6,6a]2O)(CH)	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH)	C(CC[6])(H)	C(C[6]C[6,6a]2O)(CH)	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH){1|Cl<1>,1|C<4>,1|H<1>,4|C<3>}	C(CC[6])(H)	175.7141	1.838	8	176.1740	3.865	10	176.4663	3.739	12	177.0853	2.756	25	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:2:	2:1:	C[6]-4:C-2:	C[6,6a]-3:C[6]-3:C-2:O-2:	C-2:H-1:	C(C[6]C[6,6a]C[6]O)(CH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC)(OH)	C(CC[6])(H)	C(C[6]C[6,6a]C[6]O)(CH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC)(OH){1|C<4>,2|C<3>,2|H<1>}	C(CC[6])(H)	177.9185	1.662	4	177.9185	2.764	4	177.9185	2.764	4	177.0853	2.756	25	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:2:	2:1:	C[6]-4:C-2:	C[6]-3:C[6]-3:C-2:O-2:	C-2:H-1:	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]Br)2(CC)(OH)	C(CC[6])(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]Br)2(CC)(OH){2|Br<1>,1|C<4>}	C(CC[6])(H)	176.1700	1.078	2	176.1700	1.161	2	177.5402	0.935	9	177.0853	2.756	25	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:2:	2:1:	C[6]-4:C-2:	C[6]-3:C[6]-3:C-2:O-2:	C-2:H-1:	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]C)2(CC)(OH)	C(CC[6])(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]C)2(CC)(OH){1|C<3>,2|C<4>}	C(CC[6])(H)	178.2065	0.681	2	178.2065	0.464	2	177.5402	0.935	9	177.0853	2.756	25	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:2:	2:1:	C[6]-4:C-2:	C[6]-3:C[6]-3:C-2:O-2:	C-2:H-1:	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]Cl)2(CC)(OH)	C(CC[6])(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]Cl)2(CC)(OH){2|Cl<1>,1|C<4>}	C(CC[6])(H)	177.0390	0.000	1	177.0390	0.000	1	177.5402	0.935	9	177.0853	2.756	25	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:2:	2:1:	C[6]-4:C-2:	C[6]-3:C[6]-3:C-2:O-2:	C-2:H-1:	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]F)2(CC)(OH)	C(CC[6])(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]F)2(CC)(OH){1|C<4>,2|F<1>}	C(CC[6])(H)	178.0170	0.153	3	178.0170	0.024	3	177.5402	0.935	9	177.0853	2.756	25	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:2:	2:1:	C[6]-4:C-2:	C[6]-3:C[6]-3:C-2:O-2:	C-2:H-1:	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]H)2(CC)(OH)	C(CC[6])(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]H)2(CC)(OH){1|C<4>,2|H<1>}	C(CC[6])(H)	178.0190	0.000	1	178.0190	0.000	1	177.5402	0.935	9	177.0853	2.756	25	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:2:	2:4:	C[6]-4:C-2:	C[6,6a]-3:C[6,6a]-3:C-2:O-2:	C-2:Si-4:	C(C[6]C[6,6a]2O)(CSi)	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH)	C(CC[6])(SiC3)	C(C[6]C[6,6a]2O)(CSi)	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH){1|Br<1>,1|H<1>,5|C<3>}	C(CC[6])(SiC3)	177.4870	0.000	1	177.2805	0.085	2	177.2805	0.085	2	177.2805	0.085	2	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:2:	2:4:	C[6]-4:C-2:	C[6,6a]-3:C[6,6a]-3:C-2:O-2:	C-2:Si-4:	C(C[6]C[6,6a]2O)(CSi)	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH)	C(CC[6])(SiC3)	C(C[6]C[6,6a]2O)(CSi)	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH){2|H<1>,5|C<3>}	C(CC[6])(SiC3)	177.0740	0.000	1	177.2805	0.085	2	177.2805	0.085	2	177.2805	0.085	2	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:2:	3:2:	C[6]-4:C-2:	C[6,6a]-3:C[6,6a]-3:C-2:O-2:	C[6a]-3:C-2:	C(C[6]C[6,6a]2O)(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6,6a]2O)(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH){1|C<4>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[6])	176.3305	0.111	2	176.3305	0.012	2	176.3305	0.012	2	176.8280	0.334	4	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:2:	3:2:	C[6]-4:C-2:	C[6]-3:C[6]-3:C-2:O-2:	C[6a]-3:C-2:	C(C[6]C[6]2O)(CC[6a])	C[6](C[6]C[6]H)2(CC)(OC)	C(C[6a]C[6a]N[6a])(CC[6])	C(C[6]C[6]2O)(CC[6a])	C[6](C[6]C[6]H)2(CC)(OC){1|C<4>,2|H<1>}	C(C[6a]C[6a]N[6a])(CC[6])	177.3255	0.016	2	177.3255	0.000	2	177.3255	0.000	2	176.8280	0.334	4	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:2:2:	4:2:	C[6]-4:C-2:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:C-2:	C(C[6]C[6]2O)(CC[6])	C[6](C[6]C[6]H)2(CC)(OC)	C(C[6]C[6]2O)(CC[6])	C(C[6]C[6]2O)(CC[6])	C[6](C[6]C[6]H)2(CC)(OC){1|C<4>,2|H<1>}	C(C[6]C[6]2O)(CC[6])	178.0230	0.000	1	178.0230	0.000	1	178.0230	0.000	1	178.0230	0.000	1	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:3:2:	3:2:	C[6]-4:C-2:	C[6,6a]-3:C[6a]-3:N[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6,6a]C[6a]N[6])(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]C)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6,6a]C[6a]N[6])(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]C)(CC){4|H<1>,5|C<3>}	C(C[6a]C[6a]2)(CC[6])	170.9220	0.000	1	170.9220	0.000	1	170.9220	0.000	1	170.9220	0.000	1	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:4:2:	2:4:	C[6]-4:C-2:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C-2:	C-2:Si-4:	C(C[6]C[6,6a]2C[6])(CSi)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(CC)	C(CC[6])(SiC3)	C(C[6]C[6,6a]2C[6])(CSi)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(CC){1|C<4>,2|H<1>,8|C<3>}	C(CC[6])(SiC3)	176.6940	0.000	2	176.6940	0.000	2	176.6940	0.000	2	176.6940	0.000	2	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:3:4:2:	3:2:	C[6]-4:C-2:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C-2:	C[6a]-3:C-2:	C(C[6]C[6,6a]2C[6])(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6,6a]2C[6])(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(CC){1|C<4>,2|H<1>,8|C<3>}	C(C[6a]C[6a]2)(CC[6])	177.0440	0.000	1	177.0440	0.000	1	177.0440	0.000	1	177.0440	0.000	1	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:4:2:1:	2:1:	C[6]-4:C-2:	C[6,6a]-3:C[6]-4:C-2:H-1:	C-2:H-1:	C(C[6]C[6,6a]C[6]H)(CH)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]CH)(CC)(H)	C(CC[6])(H)	C(C[6]C[6,6a]C[6]H)(CH)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]CH)(CC)(H){1|O<2>,2|H<1>,3|C<3>}	C(CC[6])(H)	177.7477	0.701	3	177.7477	0.492	3	177.7477	0.492	3	177.7477	0.492	3	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:4:2:1:	2:4:	C[6]-4:C-2:	N[5,6]-3:C[6]-4:C-2:H-1:	C-2:C-4:	C(C[6]N[5,6]C[6]H)(CC)	C[6](N[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(CC)(H)	C(CC[6])(CCHH)	C(C[6]N[5,6]C[6]H)(CC)	C[6](N[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(CC)(H){3|H<1>,5|C<4>}	C(CC[6])(CCHH)	174.8530	0.000	1	174.8530	0.000	1	174.8530	0.000	1	174.8530	0.000	1	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:4:2:1:	3:2:	C[6]-4:C-2:	C[6,6a]-3:C[6,6]-4:C-2:H-1:	C[6a]-3:C-2:	C(C[6]C[6,6a]C[6,6]H)(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CC)(H)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6,6a]C[6,6]H)(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CC)(H){1|N<3>,1|O<2>,1|S<2>,3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[6])	174.5140	0.000	1	174.5140	0.000	1	174.5140	0.000	1	174.5140	0.000	1	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:4:2:2:	2:1:	C[6]-4:C-2:	C[6,6a]-3:C[5,6]-4:C-2:O-2:	C-2:H-1:	C(C[6]C[6,6a]C[5,6]O)(CH)	C[6](C[6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6,6]C[5]C)(CC)(OH)	C(CC[6])(H)	C(C[6]C[6,6a]C[5,6]O)(CH)	C[6](C[6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6,6]C[5]C)(CC)(OH){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(CC[6])(H)	177.9720	1.802	2	177.9720	3.246	2	177.9720	3.246	2	177.9720	3.246	2	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:4:3:2:	3:2:	C[6]-4:C-2:	C[6a]-3:C[6]-4:C[6]-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6a]C[6]2)(CC[6a])	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6a]C[6]2)(CC[6a])	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O)(CC){1|C<4>,2|C<3>,6|H<1>}	C(C[6a]C[6a]2)(CC[6])	173.2590	0.000	1	173.2590	0.000	1	173.2590	0.000	1	173.2590	0.000	1	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:4:4:2:	2:1:	C[6]-4:C-2:	N[5a]-3:C[6]-4:C[6]-4:C-2:	C-2:H-1:	C(C[6]N[5a]C[6]2)(CH)	C[6](N[5a]C[5a]2)(C[6]C[6]HH)2(CC)	C(CC[6])(H)	C(C[6]N[5a]C[6]2)(CH)	C[6](N[5a]C[5a]2)(C[6]C[6]HH)2(CC){1|C<4>,2|C<3>,2|O<1>,4|H<1>}	C(CC[6])(H)	172.8550	0.000	1	172.8550	0.000	1	172.8550	0.000	1	172.8550	0.000	1	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	3:4:4:2:	2:3:	C[6]-4:C-2:	C[5a,6]-3:C[6]-4:C-4:C-2:	C-2:C-3:	C(C[6]C[5a,6]C[6]C)(CC)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CCHH)(CC)	C(CC[6])(COO)	C(C[6]C[5a,6]C[6]C)(CC)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CCHH)(CC){1|C<4>,2|C<3>,3|H<1>}	C(CC[6])(COO)	178.1240	0.000	1	178.1240	0.000	1	178.1240	0.000	1	178.1240	0.000	1	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:2:2:1:	2:1:	C[6]-4:C-2:	C[6]-4:O[6]-2:C-2:H-1:	C-2:H-1:	C(C[6]C[6]O[6]H)(CH)	C[6](C[6]C[5,6]HO)(O[6]C[6])(CC)(H)	C(CC[6])(H)	C(C[6]C[6]O[6]H)(CH)	C[6](C[6]C[5,6]HO)(O[6]C[6])(CC)(H){1|C<2>,1|H<1>,1|N<3>,2|C<4>}	C(CC[6])(H)	174.4650	0.000	1	174.4650	0.000	1	176.3943	4.886	3	176.3943	4.886	3	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:2:2:1:	2:1:	C[6]-4:C-2:	C[6]-4:O[6]-2:C-2:H-1:	C-2:H-1:	C(C[6]C[6]O[6]H)(CH)	C[6](C[6]C[6]CH)(O[6]C[6])(CC)(H)	C(CC[6])(H)	C(C[6]C[6]O[6]H)(CH)	C[6](C[6]C[6]CH)(O[6]C[6])(CC)(H){1|O<1>,1|O<2>,2|C<4>}	C(CC[6])(H)	178.8060	0.000	1	178.8060	0.000	1	176.3943	4.886	3	176.3943	4.886	3	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:2:2:1:	2:1:	C[6]-4:C-2:	C[6]-4:O[6]-2:C-2:H-1:	C-2:H-1:	C(C[6]C[6]O[6]H)(CH)	C[6](C[6]C[6]HO)(O[6]C[6])(CC)(H)	C(CC[6])(H)	C(C[6]C[6]O[6]H)(CH)	C[6](C[6]C[6]HO)(O[6]C[6])(CC)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[6])(H)	175.9120	0.000	1	175.9120	0.000	1	176.3943	4.886	3	176.3943	4.886	3	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:2:2:1:	2:4:	C[6]-4:C-2:	C[6]-4:O[6]-2:C-2:H-1:	C-2:C-4:	C(C[6]C[6]O[6]H)(CC)	C[6](C[6]C[5,6]HH)(O[6]C[5,6])(CC)(H)	C(CC[6])(CHHO)	C(C[6]C[6]O[6]H)(CC)	C[6](C[6]C[5,6]HH)(O[6]C[5,6])(CC)(H){1|C<4>,2|H<1>,2|O<2>}	C(CC[6])(CHHO)	179.0230	0.000	1	179.0230	0.000	1	176.1420	6.226	3	176.1420	6.226	3	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:2:2:1:	2:4:	C[6]-4:C-2:	C[6]-4:O[6]-2:C-2:H-1:	C-2:C-4:	C(C[6]C[6]O[6]H)(CC)	C[6](C[6]C[6]HH)(O[6]C[6])(CC)(H)	C(CC[6])(CCHH)	C(C[6]C[6]O[6]H)(CC)	C[6](C[6]C[6]HH)(O[6]C[6])(CC)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[6])(CCHH)	174.7015	0.049	2	174.7015	0.002	2	176.1420	6.226	3	176.1420	6.226	3	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:2:2:1:	3:2:	C[6]-4:C-2:	C[5,6]-4:O[6]-2:C-2:H-1:	C[6a]-3:C-2:	C(C[6]C[5,6]O[6]H)(CC[6a])	C[6](C[5,6]C[5,6a]C[5]C[6])(O[6]C[6])(CC)(H)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[5,6]O[6]H)(CC[6a])	C[6](C[5,6]C[5,6a]C[5]C[6])(O[6]C[6])(CC)(H){1|C<4>,1|H<1>,1|N<3>,2|O<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[6])	177.8160	0.000	1	177.8160	0.000	1	177.8160	0.000	1	178.2050	0.666	3	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:2:2:1:	3:2:	C[6]-4:C-2:	C[6]-4:O[6]-2:C-2:H-1:	C[6a]-3:C-2:	C(C[6]C[6]O[6]H)(CC[6a])	C[6](C[6]C[6]BrH)(O[6]C[6])(CC)(H)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]O[6]H)(CC[6a])	C[6](C[6]C[6]BrH)(O[6]C[6])(CC)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6])	179.1430	0.000	1	179.1430	0.000	1	179.1430	0.000	1	178.2050	0.666	3	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:2:2:1:	3:2:	C[6]-4:C-2:	C[6]-4:S[6]-2:C-2:H-1:	C[6a]-3:C-2:	C(C[6]C[6]S[6]H)(CC[6a])	C[6](C[6]C[6]S[6]C)(S[6]C[6])(CC)(H)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]S[6]H)(CC[6a])	C[6](C[6]C[6]S[6]C)(S[6]C[6])(CC)(H){1|C<2>,1|C<4>,1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(CC[6])	177.6560	0.000	1	177.6560	0.000	1	177.6560	0.000	1	178.2050	0.666	3	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:3:2:1:	3:2:	C[6]-4:C-2:	C[5,6]-4:C[6,6]-3:C-2:H-1:	C[6a]-3:C-2:	C(C[6]C[5,6]C[6,6]H)(CC[6a])	C[6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6])(CC)(H)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[5,6]C[6,6]H)(CC[6a])	C[6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6])(CC)(H){1|C<3>,1|N<3>,1|O<1>,2|H<1>,4|C<4>}	C(C[6a]C[6a]2)(CC[6])	177.5410	3.207	2	177.5410	10.288	2	177.5410	10.288	2	177.1040	2.818	5	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:3:2:1:	3:2:	C[6]-4:C-2:	C[6]-4:N[6]-3:C-2:H-1:	C[6a]-3:C-2:	C(C[6]C[6]N[6]H)(CC[6a])	C[6](C[6]C[6]HH)(N[6]C[6]C)(CC)(H)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]N[6]H)(CC[6a])	C[6](C[6]C[6]HH)(N[6]C[6]C)(CC)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(CC[6])	177.0455	0.146	2	177.0455	0.021	2	176.8127	0.173	3	177.1040	2.818	5	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:3:2:1:	3:2:	C[6]-4:C-2:	C[6]-4:N[6]-3:C-2:H-1:	C[6a]-3:C-2:	C(C[6]C[6]N[6]H)(CC[6a])	C[6](C[6]C[6]HO)(N[6]C[6]C)(CC)(H)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]N[6]H)(CC[6a])	C[6](C[6]C[6]HO)(N[6]C[6]C)(CC)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(CC[6])	176.3470	0.000	1	176.3470	0.000	1	176.8127	0.173	3	177.1040	2.818	5	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:3:2:2:	2:1:	C[6]-4:C-2:	C[6]-4:C[6]-3:C-2:O-2:	C-2:H-1:	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC)(OH)	C(CC[6])(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC)(OH){1|C<4>,3|H<1>}	C(CC[6])(H)	178.1760	0.000	1	178.1760	0.000	1	178.1760	0.000	1	178.1760	0.000	1	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:1:	2:1:	C[6]-4:C-2:	C[6,6]-4:C[6]-4:C-2:H-1:	C-2:H-1:	C(C[6]C[6,6]C[6]H)(CH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC)(H)	C(CC[6])(H)	C(C[6]C[6,6]C[6]H)(CH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC)(H){1|O<2>,2|C<4>,5|H<1>}	C(CC[6])(H)	178.4250	0.000	1	178.4250	0.000	1	178.4250	0.000	1	178.4250	0.000	1	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:1:	2:2:	C[6]-4:C-2:	C[5,6]-4:C[6]-4:C-2:H-1:	C-2:C-2:	C(C[6]C[5,6]C[6]H)(CC)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(CC)(H)	C(CC[6])(CC)	C(C[6]C[5,6]C[6]H)(CC)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(CC)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(CC[6])(CC)	178.4690	0.000	1	178.4690	0.000	1	178.4690	0.000	1	177.0390	4.090	2	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:1:	2:2:	C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:H-1:	C-2:N-2:	C(C[6]C[6]2H)(CN)	C[6](C[6]C[6]HH)2(CC)(H)	C(CC[6])(NC)	C(C[6]C[6]2H)(CN)	C[6](C[6]C[6]HH)2(CC)(H){1|C<4>,4|H<1>}	C(CC[6])(NC)	175.6090	0.000	1	175.6090	0.000	1	175.6090	0.000	1	177.0390	4.090	2	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:1:	2:3:	C[6]-4:C-2:	C[5,6]-4:C[6]-4:C-2:H-1:	C-2:C-3:	C(C[6]C[5,6]C[6]H)(CC)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(CC)(H)	C(CC[6])(CCH)	C(C[6]C[5,6]C[6]H)(CC)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(CC)(H){1|C<3>,2|C<4>,3|H<1>}	C(CC[6])(CCH)	174.7530	1.911	2	174.7530	3.650	2	174.7530	3.650	2	174.7530	3.650	2	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:1:	2:4:	C[6]-4:C-2:	C[5,6]-4:C[6]-4:C-2:H-1:	C-2:C-4:	C(C[6]C[5,6]C[6]H)(CC)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(CC)(H)	C(CC[6])(CCCH)	C(C[6]C[5,6]C[6]H)(CC)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(CC)(H){1|C<3>,2|C<4>,3|H<1>}	C(CC[6])(CCCH)	167.1250	0.000	1	167.1250	0.000	1	167.1250	0.000	1	173.3287	28.866	3	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:1:	2:4:	C[6]-4:C-2:	C[6,6]-4:C[6]-4:C-2:H-1:	C-2:C-4:	C(C[6]C[6,6]C[6]H)(CC)	C[6](C[6,6]C[6,6]C[6]2)(C[6]C[6]HH)(CC)(H)	C(CC[6])(CHHO)	C(C[6]C[6,6]C[6]H)(CC)	C[6](C[6,6]C[6,6]C[6]2)(C[6]C[6]HH)(CC)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C(CC[6])(CHHO)	176.4760	0.000	1	176.4760	0.000	1	176.4760	0.000	1	173.3287	28.866	3	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:1:	2:4:	C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:H-1:	C-2:P-4:	C(C[6]C[6]2H)(CP)	C[6](C[6]C[6]HH)2(CC)(H)	C(CC[6])(PCCN)	C(C[6]C[6]2H)(CP)	C[6](C[6]C[6]HH)2(CC)(H){1|C<4>,4|H<1>}	C(CC[6])(PCCN)	176.3850	0.000	1	176.3850	0.000	1	176.3850	0.000	1	173.3287	28.866	3	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:1:	3:2:	C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:H-1:	C[6a]-3:C-2:	C(C[6]C[6]2H)(CC[6a])	C[6](C[6]C[6]HH)2(CC)(H)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2H)(CC[6a])	C[6](C[6]C[6]HH)2(CC)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[6])	177.8950	0.000	1	177.8950	0.000	1	177.8950	0.000	1	177.8950	0.000	1	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:2:	2:1:	C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:O-2:	C-2:H-1:	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC)(OH)	C(CC[6])(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC)(OH){2|C<4>,3|H<1>}	C(CC[6])(H)	179.6760	0.000	1	179.6760	0.000	1	177.7327	1.637	25	176.6026	7.114	36	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:2:	2:1:	C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:O-2:	C-2:H-1:	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC)(OH)	C(CC[6])(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC)(OH){2|H<1>,3|C<4>}	C(CC[6])(H)	175.0530	0.000	1	175.0530	0.000	1	177.7327	1.637	25	176.6026	7.114	36	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:2:	2:1:	C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:O-2:	C-2:H-1:	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CC)(OH)	C(CC[6])(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CC)(OH){1|C<4>,4|H<1>}	C(CC[6])(H)	177.5387	1.516	4	177.5387	2.300	4	177.7327	1.637	25	176.6026	7.114	36	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:2:	2:1:	C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:O-2:	C-2:H-1:	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC)(OH)	C(CC[6])(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC)(OH){1|C<4>,4|H<1>}	C(CC[6])(H)	177.8747	1.590	3	177.8747	2.527	3	177.7327	1.637	25	176.6026	7.114	36	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:2:	2:1:	C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:O-2:	C-2:H-1:	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]HH)2(CC)(OC)	C(CC[6])(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]HH)2(CC)(OC){1|C<4>,4|H<1>}	C(CC[6])(H)	179.2920	0.000	1	179.2920	0.000	1	177.7327	1.637	25	176.6026	7.114	36	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:2:	2:1:	C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:O-2:	C-2:H-1:	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]HH)2(CC)(OH)	C(CC[6])(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]HH)2(CC)(OH){1|C<3>,4|H<1>}	C(CC[6])(H)	175.7180	0.000	1	177.8246	0.808	14	177.7327	1.637	25	176.6026	7.114	36	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:2:	2:1:	C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:O-2:	C-2:H-1:	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]HH)2(CC)(OH)	C(CC[6])(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]HH)2(CC)(OH){1|C<4>,4|H<1>}	C(CC[6])(H)	177.9867	0.691	13	177.8246	0.808	14	177.7327	1.637	25	176.6026	7.114	36	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:2:	2:1:	C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:O-2:	C-2:H-1:	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CC)(OH)	C(CC[6])(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CC)(OH){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C(CC[6])(H)	175.9720	0.000	1	175.9720	0.000	1	177.7327	1.637	25	176.6026	7.114	36	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:2:	2:1:	C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:O-2:	C-2:I-1:	C(C[6]C[6]2O)(CI)	C[6](C[6]C[6]HH)2(CC)(OH)	C(CC[6])(I)	C(C[6]C[6]2O)(CI)	C[6](C[6]C[6]HH)2(CC)(OH){1|C<4>,4|H<1>}	C(CC[6])(I)	173.7573	3.279	10	173.7573	10.754	10	173.7573	10.754	10	176.6026	7.114	36	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:2:	2:1:	C[6]-4:C-2:	C[6]-4:C[6]-4:O-2:C-2:	C-2:H-1:	C(C[6]C[6]2O)(CH)	C[6](C[6]C[3,6]CH)(C[6]C[6]CH)(OSi)(CC)	C(CC[6])(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[3,6]CH)(C[6]C[6]CH)(OSi)(CC){2|C<4>,3|H<1>}	C(CC[6])(H)	176.8040	0.000	1	176.8040	0.000	1	176.8040	0.000	1	176.6026	7.114	36	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:2:	2:3:	C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:O-2:	C-2:C-3:	C(C[6]C[6]2O)(CC)	C[6](C[6]C[6,6]HO)(C[6]C[6]HO)(CC)(OH)	C(CC[6])(CCC)	C(C[6]C[6]2O)(CC)	C[6](C[6]C[6,6]HO)(C[6]C[6]HO)(CC)(OH){1|C<4>,2|H<1>,2|O<2>}	C(CC[6])(CCC)	172.7210	0.095	2	172.7210	0.009	2	172.7210	0.009	2	172.7210	0.009	2	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:2:	3:2:	C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:N-2:	C[6a]-3:C-2:	C(C[6]C[6]2N)(CC[6a])	C[6](C[6]C[6]HH)2(CC)(NC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2N)(CC[6a])	C[6](C[6]C[6]HH)2(CC)(NC){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6])	176.9495	1.133	2	176.9495	1.285	2	176.9495	1.285	2	176.5341	4.266	7	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:2:	3:2:	C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:O-2:	C[6a]-3:C-2:	C(C[6]C[6]2O)(CC[6a])	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC)(OH)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2O)(CC[6a])	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC)(OH){2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[6])	174.3550	0.000	1	174.3550	0.000	1	176.3680	5.957	5	176.5341	4.266	7	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:2:2:	3:2:	C[6]-4:C-2:	C[6]-4:C[6]-4:C-2:O-2:	C[6a]-3:C-2:	C(C[6]C[6]2O)(CC[6a])	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC)(OH)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6]2O)(CC[6a])	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC)(OH){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6])	176.8713	2.501	4	176.8713	6.255	4	176.3680	5.957	5	176.5341	4.266	7	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:3:2:	3:2:	C[6]-4:C-2:	C[6,6]-4:C[6]-4:C-3:C-2:	C[6a]-3:C-2:	C(C[6]C[6,6]C[6]C)(CC[6a])	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]HH)(CCO)(CC)	C(C[6a]C[6a]2)(CC[6])	C(C[6]C[6,6]C[6]C)(CC[6a])	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]HH)(CCO)(CC){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6])	178.1540	1.339	2	178.1540	1.794	2	178.1540	1.794	2	178.1540	1.794	2	176.3342	6.744	140	176.3313	6.280	195
983	466	983	0:SP1_SP1_SP3	C	C[6]	C	4:2:	4:4:4:2:	2:1:	C[6]-4:C-2:	C[6]-4:C[6]-4:N-4:C-2:	C-2:H-1:	C(C[6]C[6]2N)(CH)	C[6](C[6]C[6]HH)2(NH3)(CC)	C(CC[6])(H)	C(C[6]C[6]2N)(CH)	C[6](C[6]C[6]HH)2(NH3)(CC){1|C<4>,4|H<1>}	C(CC[6])(H)	179.1460	0.000	1	179.1460	0.000	1	179.1460	0.000	1	179.1460	0.000	1	176.3342	6.744	140	176.3313	6.280	195
983	474	893	0:SP1_SP3_SP3	C	C[5]	O	4:2:	4:2:2:1:	2:1:	C[5]-4:O-2:	C[5]-4:O[5]-2:C-2:H-1:	C-2:H-1:	C(C[5]C[5]O[5]H)(OH)	C[5](C[5]C[5]HO)(O[5]C[5])(CO)(H)	O(CC[5])(H)	C(C[5]C[5]O[5]H)(OH)	C[5](C[5]C[5]HO)(O[5]C[5])(CO)(H){1|N<3>,1|O<2>,2|H<1>}	O(CC[5])(H)	111.8957	0.016	3	111.8957	0.000	3	111.8957	0.000	3	111.8957	0.000	3	111.8957	0.000	3	111.8957	0.000	3
983	474	901	0:SP1_SP1_SP3	C	C[3x5]	N	4:1:	4:4:4:2:	2:	C[3x5]-4:N-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-2:	C-2:	C(C[3x5]C[5,5]3)(N)	C[3x5](C[5,5]C[5,6a]C[5]H)2(C[5,5]C[5,6a]2H)(CN)	N(CC[3x5])	C(C[3x5]C[5,5]3)(N)	C[3x5](C[5,5]C[5,6a]C[5]H)2(C[5,5]C[5,6a]2H)(CN){1|C<2>,1|H<1>,4|C<3>}	N(CC[3x5])	177.9080	0.000	1	177.9080	0.000	1	177.9080	0.000	1	177.9080	0.000	1	177.9080	0.000	1	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,3x6]	N	4:1:	4:4:3:2:	2:	C[5,3x6]-4:N-1:	C[5,3x6]-4:C[5,3x6]-4:C[5,6]-3:C-2:	C-2:	C(C[5,3x6]C[5,3x6]2C[5,6])(N)	C[5,3x6](C[5,3x6]C[4,5,6,6]C[6,6]H)(C[5,3x6]C[5,3x6]O[5,6]H)(C[5,6]C[4,5,3x6]O)(CN)	N(CC[5,3x6])	C(C[5,3x6]C[5,3x6]2C[5,6])(N)	C[5,3x6](C[5,3x6]C[4,5,6,6]C[6,6]H)(C[5,3x6]C[5,3x6]O[5,6]H)(C[5,6]C[4,5,3x6]O)(CN){4|C<4>,4|H<1>}	N(CC[5,3x6])	178.4732	1.006	5	178.4732	1.013	5	178.6193	0.837	9	178.6193	0.837	9	178.6193	0.837	9	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,3x6]	N	4:1:	4:4:3:2:	2:	C[5,3x6]-4:N-1:	C[5,3x6]-4:C[5,3x6]-4:C[5,6]-3:C-2:	C-2:	C(C[5,3x6]C[5,3x6]2C[5,6])(N)	C[5,3x6](C[5,3x6]C[4,5,6,6]C[6,6]H)(C[5,3x6]C[5,3x6]O[5,6]H)(C[5,6]C[4,5,6,6]O)(CN)	N(CC[5,3x6])	C(C[5,3x6]C[5,3x6]2C[5,6])(N)	C[5,3x6](C[5,3x6]C[4,5,6,6]C[6,6]H)(C[5,3x6]C[5,3x6]O[5,6]H)(C[5,6]C[4,5,6,6]O)(CN){1|C<3>,3|C<4>,4|H<1>}	N(CC[5,3x6])	179.4870	0.300	2	178.8020	0.802	4	178.6193	0.837	9	178.6193	0.837	9	178.6193	0.837	9	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,3x6]	N	4:1:	4:4:3:2:	2:	C[5,3x6]-4:N-1:	C[5,3x6]-4:C[5,3x6]-4:C[5,6]-3:C-2:	C-2:	C(C[5,3x6]C[5,3x6]2C[5,6])(N)	C[5,3x6](C[5,3x6]C[4,5,6,6]C[6,6]H)(C[5,3x6]C[5,3x6]O[5,6]H)(C[5,6]C[4,5,6,6]O)(CN)	N(CC[5,3x6])	C(C[5,3x6]C[5,3x6]2C[5,6])(N)	C[5,3x6](C[5,3x6]C[4,5,6,6]C[6,6]H)(C[5,3x6]C[5,3x6]O[5,6]H)(C[5,6]C[4,5,6,6]O)(CN){4|C<4>,4|H<1>}	N(CC[5,3x6])	178.1170	0.663	2	178.8020	0.802	4	178.6193	0.837	9	178.6193	0.837	9	178.6193	0.837	9	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,5,6]	N	4:1:	4:4:3:2:	2:	C[5,5,6]-4:N-1:	C[3x5,6]-4:C[5,6]-4:C[5]-3:C-2:	C-2:	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(N)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]CH)(C[5]O[5]O)(CN)	N(CC[5,5,6])	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(N)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]CH)(C[5]O[5]O)(CN){1|C<4>,4|H<1>}	N(CC[5,5,6])	178.3360	0.000	1	178.3360	0.000	1	178.3360	0.000	1	176.8358	3.699	4	176.8358	3.699	4	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,5,6]	N	4:1:	4:4:3:2:	2:	C[5,5,6]-4:N-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-2:	C-2:	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(N)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,5]C[5,5,6]CH)(C[5,6]O[5,6]N)(CN)	N(CC[5,5,6])	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(N)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,5]C[5,5,6]CH)(C[5,6]O[5,6]N)(CN){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N(CC[5,5,6])	174.3220	0.000	1	174.3220	0.000	1	174.3220	0.000	1	176.8358	3.699	4	176.8358	3.699	4	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,5,6]	N	4:1:	4:4:3:2:	2:	C[5,5,6]-4:N-1:	C[5,5,6]-4:C[5,6]-4:C[5]-3:C-2:	C-2:	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(N)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]H)(C[5,6]C[5,6a]C[6,6a]H)(C[5]C[5]C)(CN)	N(CC[5,5,6])	C(C[5,5,6]C[5,5,6]C[5,6]C[5])(N)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]H)(C[5,6]C[5,6a]C[6,6a]H)(C[5]C[5]C)(CN){2|H<1>,4|C<3>}	N(CC[5,5,6])	176.3390	0.000	1	176.3390	0.000	1	176.3390	0.000	1	176.8358	3.699	4	176.8358	3.699	4	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,5,6]	N	4:1:	4:4:3:2:	2:	C[5,5,6]-4:N-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-2:	C-2:	C(C[5,5,6]C[5,5]C[5,6]2)(N)	C[5,5,6](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,5,6]CH)(C[5,6]O[5,6]N)(CN)	N(CC[5,5,6])	C(C[5,5,6]C[5,5]C[5,6]2)(N)	C[5,5,6](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,5,6]CH)(C[5,6]O[5,6]N)(CN){1|H<1>,5|C<3>}	N(CC[5,5,6])	178.3460	0.000	1	178.3460	0.000	1	178.3460	0.000	1	176.8358	3.699	4	176.8358	3.699	4	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,5]	N	4:1:	3:4:4:2:	2:	C[5,5]-4:N-1:	C[5,5]-3:C[5]-4:C[5]-4:C-2:	C-2:	C(C[5,5]C[5,5]C[5]2)(N)	C[5,5](C[5,5]N[5]2)(C[5]C[5]HH)2(CN)	N(CC[5,5])	C(C[5,5]C[5,5]C[5]2)(N)	C[5,5](C[5,5]N[5]2)(C[5]C[5]HH)2(CN){1|C<4>,3|H<1>}	N(CC[5,5])	177.1820	0.000	1	177.1820	0.000	1	177.1820	0.000	1	177.1820	0.000	1	177.8434	0.739	7	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,5]	N	4:1:	4:3:3:2:	2:	C[5,5]-4:N-1:	C[5,5]-4:C[5]-3:C[5]-3:C-2:	C-2:	C(C[5,5]C[5,5]C[5]2)(N)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]C)(C[5]C[5]O)(CN)	N(CC[5,5])	C(C[5,5]C[5,5]C[5]2)(N)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]C)(C[5]C[5]O)(CN){7|H<1>}	N(CC[5,5])	176.5130	0.000	1	176.5130	0.000	1	176.5130	0.000	1	176.5130	0.000	1	177.8434	0.739	7	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,5]	N	4:1:	4:3:4:2:	2:	C[5,5]-4:N-1:	C[3x5]-4:C[5,6a]-3:C[5]-4:C-2:	C-2:	C(C[5,5]C[5,6a]C[3x5]C[5])(N)	C[5,5](C[3x5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CN)	N(CC[5,5])	C(C[5,5]C[5,6a]C[3x5]C[5])(N)	C[5,5](C[3x5]C[5,6a]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CN){5|C<3>,5|H<1>}	N(CC[5,5])	178.8380	0.000	1	178.8380	0.000	1	178.8380	0.000	1	178.2750	0.634	2	177.8434	0.739	7	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,5]	N	4:1:	4:3:4:2:	2:	C[5,5]-4:N-1:	C[5,5,6]-4:C[5,6a]-3:C[5]-4:C-2:	C-2:	C(C[5,5]C[5,5,6]C[5,6a]C[5])(N)	C[5,5](C[5,5,6]C[5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CN)	N(CC[5,5])	C(C[5,5]C[5,5,6]C[5,6a]C[5])(N)	C[5,5](C[5,5,6]C[5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CN){2|C<4>,4|C<3>,5|H<1>}	N(CC[5,5])	177.7120	0.000	1	177.7120	0.000	1	177.7120	0.000	1	178.2750	0.634	2	177.8434	0.739	7	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,5]	N	4:1:	4:4:3:2:	2:	C[5,5]-4:N-1:	C[5,5]-4:C[5]-4:N[5]-3:C-2:	C-2:	C(C[5,5]C[5,5]C[5]N[5])(N)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(N[5]C[5]H)(CN)	N(CC[5,5])	C(C[5,5]C[5,5]C[5]N[5])(N)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]CH)(N[5]C[5]H)(CN){2|C<3>,4|H<1>}	N(CC[5,5])	178.5840	0.000	2	178.5840	0.000	2	178.5840	0.000	2	178.5840	0.000	2	177.8434	0.739	7	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,5]	N	4:1:	4:4:4:2:	2:	C[5,5]-4:N-1:	C[3x5]-4:C[5]-4:C[5]-4:C-2:	C-2:	C(C[5,5]C[3x5]C[5]2)(N)	C[5,5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[4]O[5]H)(C[5]C[5,5]HH)(CN)	N(CC[5,5])	C(C[5,5]C[3x5]C[5]2)(N)	C[5,5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[4]O[5]H)(C[5]C[5,5]HH)(CN){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N(CC[5,5])	177.4910	0.000	1	177.4910	0.000	1	177.4910	0.000	1	177.4910	0.000	1	177.8434	0.739	7	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6,6]	N	4:1:	4:3:4:2:	2:	C[5,6,6]-4:N-1:	C[5,5,6]-4:C[5,6,6]-3:C[6]-4:C-2:	C-2:	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(N)	C[5,6,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6]C[5,5,6]C[6])(C[6]C[6]HH)(CN)	N(CC[5,6,6])	C(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(N)	C[5,6,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6,6]C[5,5,6]C[6])(C[6]C[6]HH)(CN){1|C<4>,3|H<1>,5|C<3>}	N(CC[5,6,6])	177.7547	0.646	3	177.7547	0.417	3	177.7547	0.417	3	177.7547	0.417	3	178.1935	1.048	4	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6,6]	N	4:1:	4:4:4:2:	2:	C[5,6,6]-4:N-1:	C[5,6]-4:C[5,6]-4:C[6,6]-4:C-2:	C-2:	C(C[5,6,6]C[5,6]2C[6,6])(N)	C[5,6,6](C[5,6]C[3,5,5,6]HH)2(C[6,6]C[5,6,6]HH)(CN)	N(CC[5,6,6])	C(C[5,6,6]C[5,6]2C[6,6])(N)	C[5,6,6](C[5,6]C[3,5,5,6]HH)2(C[6,6]C[5,6,6]HH)(CN){1|H<1>,3|C<4>}	N(CC[5,6,6])	179.5100	0.000	1	179.5100	0.000	1	179.5100	0.000	1	179.5100	0.000	1	178.1935	1.048	4	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	3:3:4:2:	2:	C[5,6]-4:N-1:	C[5,6]-3:C[6]-3:C[5]-4:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[5]C[5]HH)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[5]C[5]HH)(CN){1|Si<4>,2|C<3>,4|H<1>}	N(CC[5,6])	178.8575	0.112	2	178.8575	0.013	2	178.8575	0.013	2	178.8575	0.013	2	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	3:4:3:2:	2:	C[5,6]-4:N-1:	C[6,6a]-3:C[5]-4:N[5,6]-3:C-2:	C-2:	C(C[5,6]C[6,6a]N[5,6]C[5])(N)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[5]C[6])(CN)	N(CC[5,6])	C(C[5,6]C[6,6a]N[5,6]C[5])(N)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[5]C[6])(CN){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	N(CC[5,6])	175.4550	0.000	1	175.4550	0.000	1	175.4550	0.000	1	175.9810	0.553	2	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	3:4:3:2:	2:	C[5,6]-4:N-1:	N[5,6]-3:C[6]-4:C[5,6]-3:C-2:	C-2:	C(C[5,6]C[5,6]N[5,6]C[6])(N)	C[5,6](N[5,6]C[5,6]C[6])(C[6]C[6a]C[6]H)(C[5,6]C[6]N[5])(CN)	N(CC[5,6])	C(C[5,6]C[5,6]N[5,6]C[6])(N)	C[5,6](N[5,6]C[5,6]C[6])(C[6]C[6a]C[6]H)(C[5,6]C[6]N[5])(CN){1|C<2>,1|C<4>,2|H<1>,5|C<3>}	N(CC[5,6])	176.5070	0.000	1	176.5070	0.000	1	176.5070	0.000	1	175.9810	0.553	2	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	3:4:4:2:	2:	C[5,6]-4:N-1:	C[5,6]-3:C[5]-4:C[6]-4:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[6,6a]N[5])(C[5]C[6a]O[5]H)(C[6]N[6]HH)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[6,6a]N[5])(C[5]C[6a]O[5]H)(C[6]N[6]HH)(CN){1|S<4>,4|C<3>}	N(CC[5,6])	179.4500	0.000	1	179.4500	0.000	1	178.3338	1.245	5	178.3365	0.996	6	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	3:4:4:2:	2:	C[5,6]-4:N-1:	C[5,6]-3:C[5]-4:C[6]-4:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[6,6a]N[5])(C[5]C[6a]O[5]H)(C[6]O[6]HH)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[6,6a]N[5])(C[5]C[6a]O[5]H)(C[6]O[6]HH)(CN){4|C<3>}	N(CC[5,6])	178.5667	0.372	3	178.5667	0.138	3	178.3338	1.245	5	178.3365	0.996	6	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	3:4:4:2:	2:	C[5,6]-4:N-1:	C[5,6]-3:C[5]-4:C[6]-4:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]N[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]N[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH)(CN){2|C<4>,4|H<1>}	N(CC[5,6])	176.5190	0.000	1	176.5190	0.000	1	178.3338	1.245	5	178.3365	0.996	6	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	3:4:4:2:	2:	C[5,6]-4:N-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-2:	C-2:	C(C[5,6]C[5,6a]C[5,6]C[6])(N)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CN)	N(CC[5,6])	C(C[5,6]C[5,6a]C[5,6]C[6])(N)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CN){3|C<3>,5|H<1>}	N(CC[5,6])	178.3500	0.000	1	178.3500	0.000	1	178.3500	0.000	1	178.3365	0.996	6	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:2:3:2:	2:	C[5,6]-4:N-1:	C[5]-4:O[5,6]-2:C[6]-3:C-2:	C-2:	C(C[5,6]O[5,6]C[5]C[6])(N)	C[5,6](C[5]C[6a]C[5]H)(O[5,6]C[5,6])(C[6]C[6]H)(CN)	N(CC[5,6])	C(C[5,6]O[5,6]C[5]C[6])(N)	C[5,6](C[5]C[6a]C[5]H)(O[5,6]C[5,6])(C[6]C[6]H)(CN){1|N<3>,3|C<3>,3|H<1>}	N(CC[5,6])	176.2510	0.819	2	176.2510	0.670	2	176.2510	0.670	2	176.2510	0.670	2	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:2:4:2:	2:	C[5,6]-4:N-1:	C[6,6]-4:O[5,6]-2:C[5]-4:C-2:	C-2:	C(C[5,6]C[6,6]O[5,6]C[5])(N)	C[5,6](C[6,6]C[6,6]C[6]H)(O[5,6]C[5,6])(C[5]C[5]2H)(CN)	N(CC[5,6])	C(C[5,6]C[6,6]O[5,6]C[5])(N)	C[5,6](C[6,6]C[6,6]C[6]H)(O[5,6]C[5,6])(C[5]C[5]2H)(CN){1|N<3>,2|C<4>,3|C<3>,5|H<1>}	N(CC[5,6])	178.1790	1.049	2	178.1790	1.101	2	178.1790	1.101	2	178.1790	1.101	2	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:3:3:2:	2:	C[5,6]-4:N-1:	C[5,6]-4:C[5]-3:C[6]-3:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]C)(C[6]C[6]O)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]C)(C[6]C[6]O)(CN){1|C<4>,7|H<1>}	N(CC[5,6])	176.6445	0.716	2	176.6605	0.205	4	176.6605	0.205	4	176.6605	0.205	4	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:3:3:2:	2:	C[5,6]-4:N-1:	C[5,6]-4:C[5]-3:C[6]-3:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]C)(C[6]C[6]O)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]C)(C[6]C[6]O)(CN){1|C<4>,8|H<1>}	N(CC[5,6])	176.6765	0.316	2	176.6605	0.205	4	176.6605	0.205	4	176.6605	0.205	4	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:2:1:	2:	C[5,6]-4:N-1:	C[3x5,6]-4:C[5,6]-4:C-2:H-1:	C-2:	C(C[5,6]C[3x5,6]C[5,6]H)(N)	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]HH)(CN)(H)	N(CC[5,6])	C(C[5,6]C[3x5,6]C[5,6]H)(N)	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]HH)(CN)(H){2|C<3>,2|C<4>}	N(CC[5,6])	179.1100	0.206	2	179.1100	0.043	2	179.1100	0.043	2	177.9307	1.531	13	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:2:1:	2:	C[5,6]-4:N-1:	C[5,5,6]-4:C[5,5,6]-4:C-2:H-1:	C-2:	C(C[5,6]C[5,5,6]2H)(N)	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[5,5,6]C[5,5]C[5,6]H)(CN)(H)	N(CC[5,6])	C(C[5,6]C[5,5,6]2H)(N)	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[5,5,6]C[5,5]C[5,6]H)(CN)(H){1|C<4>,1|N<3>,2|C<3>,2|O<1>,3|H<1>}	N(CC[5,6])	177.3000	0.000	1	177.3000	0.000	1	177.3000	0.000	1	177.9307	1.531	13	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:2:1:	2:	C[5,6]-4:N-1:	C[5,5,6]-4:C[5,6]-4:C-2:H-1:	C-2:	C(C[5,6]C[5,5,6]C[5,6]H)(N)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]BrN)(CN)(H)	N(CC[5,6])	C(C[5,6]C[5,5,6]C[5,6]H)(N)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]BrN)(CN)(H){1|Br<1>,1|C<4>,4|H<1>}	N(CC[5,6])	178.5260	0.000	1	178.5260	0.000	1	178.2324	0.683	5	177.9307	1.531	13	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:2:1:	2:	C[5,6]-4:N-1:	C[5,5,6]-4:C[5,6]-4:C-2:H-1:	C-2:	C(C[5,6]C[5,5,6]C[5,6]H)(N)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CN)(H)	N(CC[5,6])	C(C[5,6]C[5,5,6]C[5,6]H)(N)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CN)(H){1|C<3>,4|H<1>}	N(CC[5,6])	178.1590	0.935	4	178.1590	0.875	4	178.2324	0.683	5	177.9307	1.531	13	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:2:1:	2:	C[5,6]-4:N-1:	C[5,5,6]-4:C[5,6]-4:C-2:O-1:	C-2:	C(C[5,6]C[5,5,6]C[5,6]O)(N)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CN)(O)	N(CC[5,6])	C(C[5,6]C[5,5,6]C[5,6]O)(N)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CN)(O){1|C<3>,2|H<1>}	N(CC[5,6])	175.2700	0.000	1	175.2700	0.000	1	175.2700	0.000	1	177.9307	1.531	13	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:2:1:	2:	C[5,6]-4:N-1:	C[5,6,6]-4:C[5,6]-4:C-2:H-1:	C-2:	C(C[5,6]C[5,6,6]C[5,6]H)(N)	C[5,6](C[5,6,6]N[5,6]C[6]2)(C[5,6]C[6]O[5]H)(CN)(H)	N(CC[5,6])	C(C[5,6]C[5,6,6]C[5,6]H)(N)	C[5,6](C[5,6,6]N[5,6]C[6]2)(C[5,6]C[6]O[5]H)(CN)(H){3|C<4>,6|H<1>}	N(CC[5,6])	177.7867	1.266	4	177.7867	1.602	4	177.7867	1.602	4	177.9307	1.531	13	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:2:2:	2:	C[5,6]-4:N-1:	C[3x5,6]-4:C[5,6]-4:C-2:C-2:	C-2:	C(C[5,6]C[3x5,6]C[5,6]C)(N)	C[5,6](C[3x5,6]C[5,6,6a]C[3x5]C[5,6])(C[5,6]C[5,5,6]CC)(CN)2	N(CC[5,6])	C(C[5,6]C[3x5,6]C[5,6]C)(N)	C[5,6](C[3x5,6]C[5,6,6a]C[3x5]C[5,6])(C[5,6]C[5,5,6]CC)(CN)2{1|H<1>,5|C<3>}	N(CC[5,6])	177.7085	1.481	2	177.7085	2.195	2	177.7085	2.195	2	177.8279	1.784	8	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:2:2:	2:	C[5,6]-4:N-1:	C[5,5,6]-4:C[5,6,6]-4:C-2:C-2:	C-2:	C(C[5,6]C[5,5,6]C[5,6,6]C)(N)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6]C[5,5,6,6]C[6]H)(CN)2	N(CC[5,6])	C(C[5,6]C[5,5,6]C[5,6,6]C)(N)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6]C[5,5,6,6]C[6]H)(CN)2{3|C<4>,6|H<1>}	N(CC[5,6])	178.4990	0.100	2	178.4990	0.010	2	178.4990	0.010	2	177.8279	1.784	8	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:2:2:	2:	C[5,6]-4:N-1:	C[5,5,6]-4:C[5,6]-4:C-2:C-2:	C-2:	C(C[5,6]C[5,5,6]C[5,6]C)(N)	C[5,6](C[5,5,6]C[5,6,6a]C[3x5]H)(C[5,6]C[3x5,6]CC)(CN)2	N(CC[5,6])	C(C[5,6]C[5,5,6]C[5,6]C)(N)	C[5,6](C[5,5,6]C[5,6,6a]C[3x5]H)(C[5,6]C[3x5,6]CC)(CN)2{4|C<3>}	N(CC[5,6])	177.3785	2.003	2	177.3785	4.013	2	177.3785	4.013	2	177.8279	1.784	8	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:2:2:	2:	C[5,6]-4:N-1:	C[5,5,6]-4:C[5,6]-4:C-2:O-2:	C-2:	C(C[5,6]C[5,5,6]C[5,6]O)(N)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CN)(OH)	N(CC[5,6])	C(C[5,6]C[5,5,6]C[5,6]O)(N)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CN)(OH){1|C<3>,4|H<1>}	N(CC[5,6])	176.1580	0.000	1	176.1580	0.000	1	176.1580	0.000	1	177.8279	1.784	8	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:2:2:	2:	C[5,6]-4:N-1:	C[6,6]-4:C[5]-4:O[5,6]-2:C-2:	C-2:	C(C[5,6]C[6,6]O[5,6]C[5])(N)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5]C[5a]C[5]H)(O[5,6]C[5,6])(CN)	N(CC[5,6])	C(C[5,6]C[6,6]O[5,6]C[5])(N)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5]C[5a]C[5]H)(O[5,6]C[5,6])(CN){1|C<4>,1|N<3>,4|C<3>,5|H<1>}	N(CC[5,6])	179.2930	0.000	1	179.2930	0.000	1	179.2930	0.000	1	177.8279	1.784	8	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:3:2:	2:	C[5,6]-4:N-1:	C[5,5,6]-4:C[5,6]-4:S-3:C-2:	C-2:	C(C[5,6]C[5,5,6]C[5,6]S)(N)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(SC[6a]O)(CN)	N(CC[5,6])	C(C[5,6]C[5,5,6]C[5,6]S)(N)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(SC[6a]O)(CN){1|C<3>,4|H<1>}	N(CC[5,6])	179.0340	0.000	1	179.0340	0.000	1	179.0340	0.000	1	177.6869	3.258	9	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:3:2:	2:	C[5,6]-4:N-1:	C[5,6]-4:C[5]-4:C[6]-3:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[5,6]C[6a]H)(C[5]C[5]HH)(C[6]O[6]N)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[5,6]C[6a]H)(C[5]C[5]HH)(C[6]O[6]N)(CN){1|C<4>,2|H<1>,3|C<3>}	N(CC[5,6])	174.9080	0.178	2	174.9080	0.032	2	176.7910	5.679	4	177.6869	3.258	9	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:3:2:	2:	C[5,6]-4:N-1:	C[5,6]-4:C[5]-4:C[6]-3:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]O[5]O[6]H)(C[5]C[6a]C[5]C)(C[6]C[6,6a]O)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]O[5]O[6]H)(C[5]C[6a]C[5]C)(C[6]C[6,6a]O)(CN){2|H<1>,4|C<3>}	N(CC[5,6])	178.6740	1.680	2	178.6740	2.823	2	176.7910	5.679	4	177.6869	3.258	9	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:3:2:	2:	C[5,6]-4:N-1:	C[5,6]-4:C[6]-4:C[5]-3:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]CC)(C[5]O[5]N)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]CC)(C[5]O[5]N)(CN){1|H<1>,1|O<2>,2|C<4>}	N(CC[5,6])	177.6280	0.000	1	177.6280	0.000	1	178.1535	0.552	2	177.6869	3.258	9	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:3:2:	2:	C[5,6]-4:N-1:	C[5,6]-4:C[6]-4:C[5]-3:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6a]O[6]H)(C[5]N[5]N)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6a]O[6]H)(C[5]N[5]N)(CN){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N(CC[5,6])	178.6790	0.000	1	178.6790	0.000	1	178.1535	0.552	2	177.6869	3.258	9	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:3:2:	2:	C[5,6]-4:N-1:	C[5,6]-4:C[6]-4:N[5]-3:C-2:	C-2:	C(C[5,6]C[5,6]C[6]N[5])(N)	C[5,6](C[5,6]C[6,6a]C[5]C)(C[6]C[6]HH)(N[5]C[5]C)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[6]N[5])(N)	C[5,6](C[5,6]C[6,6a]C[5]C)(C[6]C[6]HH)(N[5]C[5]C)(CN){2|C<3>,6|H<1>}	N(CC[5,6])	179.3790	0.000	1	179.3790	0.000	1	179.3790	0.000	1	177.6869	3.258	9	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:3:2:	2:	C[5,6]-4:N-1:	C[6,6]-4:C[5,6]-4:C[5]-3:C-2:	C-2:	C(C[5,6]C[5,6]C[6,6]C[5])(N)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]N[5]O)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[6,6]C[5])(N)	C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]N[5]O)(CN){1|C<3>,1|N<3>,2|C<4>,2|O<2>,3|H<1>}	N(CC[5,6])	177.2980	0.000	1	177.2980	0.000	1	177.2980	0.000	1	177.6869	3.258	9	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:4:2:	2:	C[5,6]-4:N-1:	C[5,6]-4:C[5]-4:C[6]-4:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CN){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	N(CC[5,6])	178.9480	0.000	1	178.9480	0.000	1	177.7535	1.054	10	177.8304	1.013	11	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:4:2:	2:	C[5,6]-4:N-1:	C[5,6]-4:C[5]-4:C[6]-4:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]C[6]HH)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]C[6]HH)(CN){1|S<4>,3|C<3>,5|H<1>}	N(CC[5,6])	179.1470	0.000	1	179.1470	0.000	1	177.7535	1.054	10	177.8304	1.013	11	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:4:2:	2:	C[5,6]-4:N-1:	C[5,6]-4:C[5]-4:C[6]-4:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]HH)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]HH)(CN){1|C<4>,2|H<1>,4|C<3>}	N(CC[5,6])	177.8930	0.000	1	177.8930	0.000	1	177.7535	1.054	10	177.8304	1.013	11	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:4:2:	2:	C[5,6]-4:N-1:	C[5,6]-4:C[5]-4:C[6]-4:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]O[5]H)(C[6]O[6]HH)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]O[5]H)(C[6]O[6]HH)(CN){1|C<4>,4|C<3>}	N(CC[5,6])	177.6488	1.108	4	177.4653	0.920	6	177.7535	1.054	10	177.8304	1.013	11	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:4:2:	2:	C[5,6]-4:N-1:	C[5,6]-4:C[5]-4:C[6]-4:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]O[5]H)(C[6]O[6]HH)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]O[5]H)(C[6]O[6]HH)(CN){5|C<3>}	N(CC[5,6])	177.0985	0.716	2	177.4653	0.920	6	177.7535	1.054	10	177.8304	1.013	11	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:4:2:	2:	C[5,6]-4:N-1:	C[5,6]-4:C[5]-4:C[6]-4:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]O[5]O[6]H)(C[5]C[6a]C[5]C)(C[6]C[6,6a]HO)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]O[5]O[6]H)(C[5]C[6a]C[5]C)(C[6]C[6,6a]HO)(CN){2|H<1>,4|C<3>}	N(CC[5,6])	176.7550	0.000	1	176.7550	0.000	1	177.7535	1.054	10	177.8304	1.013	11	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5,6]	N	4:1:	4:4:4:2:	2:	C[5,6]-4:N-1:	C[5,6]-4:C[6]-4:C[5]-4:C-2:	C-2:	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6]H)(C[5]N[5]HH)(CN)	N(CC[5,6])	C(C[5,6]C[5,6]C[5]C[6])(N)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6]H)(C[5]N[5]HH)(CN){1|S<4>,3|C<3>,5|H<1>}	N(CC[5,6])	178.5990	0.000	1	178.5990	0.000	1	178.5990	0.000	1	177.8304	1.013	11	177.7328	1.654	59	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:2:2:2:	2:	C[5]-4:N-1:	C[5,6a]-3:O[5]-2:C-2:O-2:	C-2:	C(C[5]C[5,6a]O[5]O)(N)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CN)(OC)	N(CC[5])	C(C[5]C[5,6a]O[5]O)(N)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CN)(OC){1|H<1>,1|N<2>,2|C<3>}	N(CC[5])	177.9480	0.000	1	177.9480	0.000	1	177.9480	0.000	1	177.1847	1.212	17	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:2:2:2:	2:	C[5]-4:N-1:	C[5]-3:O[5]-2:C-2:C-2:	C-2:	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5]C)(O[5]C[5])(CN)2	N(CC[5])	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5]C)(O[5]C[5])(CN)2{1|C<3>,2|H<1>}	N(CC[5])	178.2605	0.152	2	177.5638	0.691	6	177.1370	1.252	16	177.1847	1.212	17	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:2:2:2:	2:	C[5]-4:N-1:	C[5]-3:O[5]-2:C-2:C-2:	C-2:	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5]C)(O[5]C[5])(CN)2	N(CC[5])	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5]C)(O[5]C[5])(CN)2{1|H<1>,2|C<3>}	N(CC[5])	177.2155	0.811	4	177.5638	0.691	6	177.1370	1.252	16	177.1847	1.212	17	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:2:2:2:	2:	C[5]-4:N-1:	C[5]-3:O[5]-2:C-2:C-2:	C-2:	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5]H)(O[5]C[5])(CN)2	N(CC[5])	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5]H)(O[5]C[5])(CN)2{1|H<1>,2|C<3>}	N(CC[5])	178.2690	0.933	2	178.2690	0.871	2	177.1370	1.252	16	177.1847	1.212	17	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:2:2:2:	2:	C[5]-4:N-1:	C[5]-3:O[5]-2:C-2:C-2:	C-2:	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CN)2	N(CC[5])	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CN)2{2|H<1>,3|C<3>}	N(CC[5])	176.5339	1.062	8	176.5339	1.127	8	177.1370	1.252	16	177.1847	1.212	17	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:2:1:	2:	C[5]-4:N-1:	C[5,6a]-3:C[5]-3:C-2:H-1:	C-2:	C(C[5]C[5,6a]C[5]H)(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CN)(H)	N(CC[5])	C(C[5]C[5,6a]C[5]H)(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CN)(H){1|N<3>,2|C<3>,2|H<1>}	N(CC[5])	178.6560	0.000	1	178.6560	0.000	1	178.6560	0.000	1	178.5357	0.094	3	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:2:1:	2:	C[5]-4:N-1:	C[5,6a]-3:N[5]-3:C-2:F-1:	C-2:	C(C[5]C[5,6a]N[5]F)(N)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CN)(F)	N(CC[5])	C(C[5]C[5,6a]N[5]F)(N)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CN)(F){1|H<1>,1|O<1>,4|C<3>}	N(CC[5])	178.7640	0.000	1	178.7640	0.000	1	178.7640	0.000	1	178.5357	0.094	3	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:2:1:	2:	C[5]-4:N-1:	C[5,6a]-3:N[5]-3:C-2:H-1:	C-2:	C(C[5]C[5,6a]N[5]H)(N)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CN)(H)	N(CC[5])	C(C[5]C[5,6a]N[5]H)(N)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CN)(H){1|H<1>,1|O<1>,4|C<3>}	N(CC[5])	178.1870	0.000	1	178.1870	0.000	1	178.1870	0.000	1	178.5357	0.094	3	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:2:2:	2:	C[5]-4:N-1:	C[5,6]-3:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5,6]C[5]C)(N)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CN)2	N(CC[5])	C(C[5]C[5,6]C[5]C)(N)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CN)2{1|C<2>,1|C<4>,2|C<3>}	N(CC[5])	176.6090	0.498	6	176.6090	0.248	6	176.6090	0.248	6	176.1802	2.455	15	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:2:2:	2:	C[5]-4:N-1:	C[5,6a]-3:C[5]-3:C-2:O-2:	C-2:	C(C[5]C[5,6a]C[5]O)(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN)(OC)	N(CC[5])	C(C[5]C[5,6a]C[5]O)(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN)(OC){1|C<4>,1|H<1>,2|C<3>}	N(CC[5])	177.3660	0.000	1	177.3660	0.000	1	178.0617	0.421	3	176.1802	2.455	15	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:2:2:	2:	C[5]-4:N-1:	C[5,6a]-3:C[5]-3:C-2:O-2:	C-2:	C(C[5]C[5,6a]C[5]O)(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN)(OO)	N(CC[5])	C(C[5]C[5,6a]C[5]O)(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN)(OO){1|H<1>,3|C<3>}	N(CC[5])	178.4095	0.340	2	178.4095	0.116	2	178.0617	0.421	3	176.1802	2.455	15	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:2:2:	2:	C[5]-4:N-1:	C[5]-3:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]C)2(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]C)2(CN)2{2|C<3>}	N(CC[5])	174.0620	1.469	2	174.0620	2.159	2	174.0620	2.159	2	176.1802	2.455	15	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:2:2:	2:	C[5]-4:N-1:	N[5,6]-3:C[5]-3:C-2:C-2:	C-2:	C(C[5]N[5,6]C[5]C)(N)	C[5](N[5,6]C[5,6]N[6])(C[5]C[5]C)(CN)2	N(CC[5])	C(C[5]N[5,6]C[5]C)(N)	C[5](N[5,6]C[5,6]N[6])(C[5]C[5]C)(CN)2{2|C<3>,3|H<1>}	N(CC[5])	175.1850	1.350	4	175.1850	1.823	4	175.1850	1.823	4	176.1802	2.455	15	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:3:2:	2:	C[5]-4:N-1:	C[5,6]-3:C[6a]-3:C[5]-3:C-2:	C-2:	C(C[5]C[5,6]C[6a]C[5])(N)	C[5](C[5,6]C[6,6a]C[5,6])(C[6a]C[6a]2)(C[5]C[5]C)(CN)	N(CC[5])	C(C[5]C[5,6]C[6a]C[5])(N)	C[5](C[5,6]C[6,6a]C[5,6])(C[6a]C[6a]2)(C[5]C[5]C)(CN){1|C<2>,1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N(CC[5])	179.4370	0.000	1	179.4370	0.000	1	179.4370	0.000	1	177.6130	3.583	7	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:3:2:	2:	C[5]-4:N-1:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:C-2:	C-2:	C(C[5]C[5,6a]2C[6a])(N)	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(CN)	N(CC[5])	C(C[5]C[5,6a]2C[6a])(N)	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(CN){4|H<1>,6|C<3>}	N(CC[5])	178.3370	0.000	1	178.3370	0.000	1	178.3370	0.000	1	177.6130	3.583	7	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:3:2:	2:	C[5]-4:N-1:	C[5,6a]-3:C[5]-3:C[6a]-3:C-2:	C-2:	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(CN)	N(CC[5])	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(CN){1|C<2>,3|H<1>,6|C<3>}	N(CC[5])	178.0140	0.000	1	178.0140	0.000	1	178.0140	0.000	1	177.6130	3.583	7	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:3:2:	2:	C[5]-4:N-1:	C[5]-3:C[5]-3:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(CNO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(CNO)(CN){2|C<3>}	N(CC[5])	179.3340	0.000	1	179.3340	0.000	1	179.3340	0.000	1	177.6130	3.583	7	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:3:2:	2:	C[5]-4:N-1:	C[5]-3:C[5]-3:N-3:C-2:	C-2:	C(C[5]C[5]2N)(N)	C[5](C[5]N[5]C)(C[5]N[5]O)(NC[6a]H)(CN)	N(CC[5])	C(C[5]C[5]2N)(N)	C[5](C[5]N[5]C)(C[5]N[5]O)(NC[6a]H)(CN){1|C<3>}	N(CC[5])	178.1290	0.000	1	178.1290	0.000	1	178.1290	0.000	1	177.6130	3.583	7	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:3:2:	2:	C[5]-4:N-1:	C[6a]-3:C[5]-3:C[5]-3:C-2:	C-2:	C(C[5]C[6a]C[5]2)(N)	C[5](C[6a]C[5a,6a]C[6a])(C[5]C[5]C)(C[5]C[5]O)(CN)	N(CC[5])	C(C[5]C[6a]C[5]2)(N)	C[5](C[6a]C[5a,6a]C[6a])(C[5]C[5]C)(C[5]C[5]O)(CN){2|C<4>,2|H<1>,3|C<3>}	N(CC[5])	175.0200	0.901	2	175.0200	0.812	2	175.0200	0.812	2	177.6130	3.583	7	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:4:2:	2:	C[5]-4:N-1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-2:	C-2:	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]HH)(CN)	N(CC[5])	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]HH)(CN){1|S<4>,3|H<1>,4|C<3>}	N(CC[5])	179.0200	0.000	1	179.0200	0.000	1	179.0200	0.000	1	176.6270	4.094	4	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:4:2:	2:	C[5]-4:N-1:	C[5]-3:N[5]-3:C-4:C-2:	C-2:	C(C[5]C[5]N[5]C)(N)	C[5](C[5]C[5]N)(N[5]C[5]O)(CC[6a]HH)(CN)	N(CC[5])	C(C[5]C[5]N[5]C)(N)	C[5](C[5]C[5]N)(N[5]C[5]O)(CC[6a]HH)(CN){2|C<3>}	N(CC[5])	177.5740	0.000	1	177.5740	0.000	1	177.5740	0.000	1	176.6270	4.094	4	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:4:2:	2:	C[5]-4:N-1:	N[5]-3:C[6a]-3:C[5]-4:C-2:	C-2:	C(C[5]C[6a]C[5]N[5])(N)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CN)	N(CC[5])	C(C[5]C[6a]C[5]N[5])(N)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CN){1|O<1>,4|C<3>,4|H<1>}	N(CC[5])	175.1600	0.000	1	174.9570	0.082	2	174.9570	0.082	2	176.6270	4.094	4	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:3:4:2:	2:	C[5]-4:N-1:	N[5]-3:C[6a]-3:C[5]-4:C-2:	C-2:	C(C[5]C[6a]C[5]N[5])(N)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CN)	N(CC[5])	C(C[5]C[6a]C[5]N[5])(N)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CN){5|C<3>,5|H<1>}	N(CC[5])	174.7540	0.000	1	174.9570	0.082	2	174.9570	0.082	2	176.6270	4.094	4	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:2:1:	2:	C[5]-4:N-1:	C[5,6a]-3:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5,6a]C[5]H)(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HS)(CN)(H)	N(CC[5])	C(C[5]C[5,6a]C[5]H)(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HS)(CN)(H){2|C<3>,2|H<1>}	N(CC[5])	178.9730	0.000	1	178.9730	0.000	1	178.9730	0.000	1	178.4031	0.936	8	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:2:1:	2:	C[5]-4:N-1:	N[5,5]-3:C[5]-4:C-2:H-1:	C-2:	C(C[5]N[5,5]C[5]H)(N)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CN)(H)	N(CC[5])	C(C[5]N[5,5]C[5]H)(N)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CN)(H){1|C<4>,1|O<1>,2|H<1>,2|O<2>}	N(CC[5])	177.4400	0.000	1	177.4400	0.000	1	177.4400	0.000	1	178.4031	0.936	8	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:2:1:	2:	C[5]-4:N-1:	N[5]-3:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5]N[5]H)(N)	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]CH)(CN)(H)	N(CC[5])	C(C[5]C[5]N[5]H)(N)	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]CH)(CN)(H){1|N<2>,2|H<1>,3|C<3>}	N(CC[5])	177.9315	0.624	2	177.9315	0.390	2	178.4687	1.054	6	178.4031	0.936	8	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:2:1:	2:	C[5]-4:N-1:	N[5]-3:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5]N[5]H)(N)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CN)(H)	N(CC[5])	C(C[5]C[5]N[5]H)(N)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CN)(H){1|C<2>,2|C<3>,3|H<1>}	N(CC[5])	179.7005	0.296	2	179.7005	0.088	2	178.4687	1.054	6	178.4031	0.936	8	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:2:1:	2:	C[5]-4:N-1:	N[5]-3:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5]N[5]H)(N)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CN)(H)	N(CC[5])	C(C[5]C[5]N[5]H)(N)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CN)(H){3|C<3>}	N(CC[5])	177.7740	0.465	2	177.7740	0.216	2	178.4687	1.054	6	178.4031	0.936	8	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:2:2:	2:	C[5]-4:N-1:	C[5,6]-3:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5,6]C[5]C)(N)	C[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]CH)(CN)2	N(CC[5])	C(C[5]C[5,6]C[5]C)(N)	C[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]CH)(CN)2{1|C<4>,3|C<3>}	N(CC[5])	177.9960	0.684	4	177.9960	0.468	4	177.9960	0.468	4	177.4472	5.531	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:2:2:	2:	C[5]-4:N-1:	C[5]-3:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CN)2{1|H<1>,3|C<3>}	N(CC[5])	177.6144	2.615	18	177.6602	5.686	22	177.6789	5.243	24	177.4472	5.531	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:2:2:	2:	C[5]-4:N-1:	C[5]-3:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CN)2{2|C<3>,3|H<1>}	N(CC[5])	177.8663	0.991	4	177.6602	5.686	22	177.6789	5.243	24	177.4472	5.531	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:2:2:	2:	C[5]-4:N-1:	C[5]-3:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5])(C[5]N[5]HH)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5])(C[5]N[5]HH)(CN)2{4|C<3>}	N(CC[5])	177.8845	1.040	2	177.8845	1.082	2	177.6789	5.243	24	177.4472	5.531	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:2:2:	2:	C[5]-4:N-1:	C[5a]-3:C[5]-4:O[5]-2:C-2:	C-2:	C(C[5]C[5a]C[5]O[5])(N)	C[5](C[5a]N[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(CN)	N(CC[5])	C(C[5]C[5a]C[5]O[5])(N)	C[5](C[5a]N[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(CN){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>}	N(CC[5])	178.3680	0.000	1	178.3680	0.000	1	178.3680	0.000	1	177.4472	5.531	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:2:2:	2:	C[5]-4:N-1:	N[5,6]-3:C[5]-4:C-2:C-2:	C-2:	C(C[5]N[5,6]C[5]C)(N)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HN)(CN)2	N(CC[5])	C(C[5]N[5,6]C[5]C)(N)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HN)(CN)2{2|C<3>,4|H<1>}	N(CC[5])	172.7635	0.555	2	172.7635	0.308	2	175.2783	10.944	4	177.4472	5.531	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:2:2:	2:	C[5]-4:N-1:	N[5,6]-3:C[5]-4:C-2:C-2:	C-2:	C(C[5]N[5,6]C[5]C)(N)	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(CN)2	N(CC[5])	C(C[5]N[5,6]C[5]C)(N)	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(CN)2{3|H<1>,5|C<3>}	N(CC[5])	177.7930	2.688	2	177.7930	7.228	2	175.2783	10.944	4	177.4472	5.531	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:3:2:	2:	C[5]-4:N-1:	C[5,6]-3:C[5]-4:C[6a]-3:C-2:	C-2:	C(C[5]C[5,6]C[6a]C[5])(N)	C[5](C[5,6]C[5,6]N[6])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(CN)	N(CC[5])	C(C[5]C[5,6]C[6a]C[5])(N)	C[5](C[5,6]C[5,6]N[6])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(CN){4|H<1>,6|C<3>}	N(CC[5])	177.4853	0.827	3	177.4853	0.684	3	177.4853	0.684	3	177.4346	0.567	17	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:3:2:	2:	C[5]-4:N-1:	C[5,6a]-3:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5,6a]C[5]C)(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(CN)	N(CC[5])	C(C[5]C[5,6a]C[5]C)(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(CN){1|O<1>,2|C<3>,2|N<3>}	N(CC[5])	176.3350	0.000	1	176.3350	0.000	1	176.3350	0.000	1	177.4346	0.567	17	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:3:2:	2:	C[5]-4:N-1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-2:	C-2:	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]H)(C[6a]C[6a]2)(CN)	N(CC[5])	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]H)(C[6a]C[6a]2)(CN){4|H<1>,6|C<3>}	N(CC[5])	177.5520	0.000	1	177.5520	0.000	1	177.6080	0.430	6	177.4346	0.567	17	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:3:2:	2:	C[5]-4:N-1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-2:	C-2:	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]H)(C[6a]C[6a]2)(CN)	N(CC[5])	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]H)(C[6a]C[6a]2)(CN){2|C<4>,4|C<3>,5|H<1>}	N(CC[5])	177.1890	0.000	1	177.1890	0.000	1	177.6080	0.430	6	177.4346	0.567	17	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:3:2:	2:	C[5]-4:N-1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-2:	C-2:	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(CN)	N(CC[5])	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(CN){4|H<1>,6|C<3>}	N(CC[5])	177.3910	1.209	2	177.3910	1.462	2	177.6080	0.430	6	177.4346	0.567	17	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:3:2:	2:	C[5]-4:N-1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-2:	C-2:	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(CN)	N(CC[5])	C(C[5]C[5,6a]C[6a]C[5])(N)	C[5](C[5,6a]C[5,6a]N[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(CN){3|H<1>,6|C<3>}	N(CC[5])	178.0625	0.046	2	178.0625	0.002	2	177.6080	0.430	6	177.4346	0.567	17	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:3:2:	2:	C[5]-4:N-1:	C[5]-3:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CClN)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CClN)(CN){1|H<1>,3|C<3>}	N(CC[5])	176.7410	0.151	2	176.7410	0.023	2	177.5556	0.824	5	177.4346	0.567	17	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:3:2:	2:	C[5]-4:N-1:	C[5]-3:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CNO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CNO)(CN){4|C<3>}	N(CC[5])	178.0425	1.020	2	178.0425	1.041	2	177.5556	0.824	5	177.4346	0.567	17	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:3:2:	2:	C[5]-4:N-1:	C[5]-3:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(COO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(COO)(CN){1|H<1>,3|C<3>}	N(CC[5])	178.2110	0.000	1	178.2110	0.000	1	177.5556	0.824	5	177.4346	0.567	17	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:3:2:	2:	C[5]-4:N-1:	C[5a]-3:C[5]-4:N[5]-3:C-2:	C-2:	C(C[5]C[5a]C[5]N[5])(N)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(N[5]C[5]C)(CN)	N(CC[5])	C(C[5]C[5a]C[5]N[5])(N)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(N[5]C[5]C)(CN){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	N(CC[5])	177.6070	0.000	1	177.6070	0.000	1	177.6070	0.000	1	177.4346	0.567	17	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:3:2:	2:	C[5]-4:N-1:	C[6a]-3:C[5]-4:N[5]-3:C-2:	C-2:	C(C[5]C[6a]C[5]N[5])(N)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CN)	N(CC[5])	C(C[5]C[6a]C[5]N[5])(N)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CN){1|Cl<1>,1|O<2>,2|C<3>,4|H<1>}	N(CC[5])	176.5640	0.000	1	176.5640	0.000	1	176.5640	0.000	1	177.4346	0.567	17	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:4:2:	2:	C[5]-4:N-1:	C[5,5a]-3:C[5]-4:C-4:C-2:	C-2:	C(C[5]C[5,5a]C[5]C)(N)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CCCH)(CN)	N(CC[5])	C(C[5]C[5,5a]C[5]C)(N)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CCCH)(CN){1|C<3>,1|S<2>,3|H<1>}	N(CC[5])	175.8930	0.000	1	175.8930	0.000	1	175.8930	0.000	1	178.4630	1.868	6	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:4:2:	2:	C[5]-4:N-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-2:	C-2:	C(C[5]C[5,6a]C[5,5]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(C[5]C[5]2H)(CN)	N(CC[5])	C(C[5]C[5,6a]C[5,5]C[5])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(C[5]C[5]2H)(CN){2|C<3>,4|C<4>,8|H<1>}	N(CC[5])	178.7100	0.000	1	178.7100	0.000	1	178.7100	0.000	1	178.4630	1.868	6	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:4:2:	2:	C[5]-4:N-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-2:	C-2:	C(C[5]C[5,6a]C[5,6]C[6])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[6]C[6]2H)(CN)	N(CC[5])	C(C[5]C[5,6a]C[5,6]C[6])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[6]C[6]2H)(CN){2|C<3>,4|C<4>,8|H<1>}	N(CC[5])	178.9440	0.776	3	179.0437	0.441	4	179.0437	0.441	4	178.4630	1.868	6	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	3:4:4:2:	2:	C[5]-4:N-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-2:	C-2:	C(C[5]C[5,6a]C[5,6]C[6])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[6]C[6]2H)(CN)	N(CC[5])	C(C[5]C[5,6a]C[5,6]C[6])(N)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[6]C[6]2H)(CN){3|C<3>,3|C<4>,8|H<1>}	N(CC[5])	179.3430	0.000	1	179.0437	0.441	4	179.0437	0.441	4	178.4630	1.868	6	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:1:	2:	C[5]-4:N-1:	C[5,5]-4:O[5]-2:C-2:H-1:	C-2:	C(C[5]C[5,5]O[5]H)(N)	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CN)(H)	N(CC[5])	C(C[5]C[5,5]O[5]H)(N)	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CN)(H){1|C<3>,2|C<4>,4|H<1>}	N(CC[5])	179.4650	0.158	2	178.9152	0.515	6	178.6960	0.688	13	178.8647	0.583	18	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:1:	2:	C[5]-4:N-1:	C[5,5]-4:O[5]-2:C-2:H-1:	C-2:	C(C[5]C[5,5]O[5]H)(N)	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CN)(H)	N(CC[5])	C(C[5]C[5,5]O[5]H)(N)	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CN)(H){3|C<4>,4|H<1>}	N(CC[5])	178.6403	0.740	4	178.9152	0.515	6	178.6960	0.688	13	178.8647	0.583	18	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:1:	2:	C[5]-4:N-1:	C[5,5]-4:O[5]-2:C-2:H-1:	C-2:	C(C[5]C[5,5]O[5]H)(N)	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]N[5,6])(CN)(H)	N(CC[5])	C(C[5]C[5,5]O[5]H)(N)	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]N[5,6])(CN)(H){2|H<1>,4|C<4>}	N(CC[5])	178.7118	0.888	5	178.7118	0.788	5	178.6960	0.688	13	178.8647	0.583	18	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:1:	2:	C[5]-4:N-1:	C[5,5]-4:O[5]-2:C-2:H-1:	C-2:	C(C[5]C[5,5]O[5]H)(N)	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CN)(H)	N(CC[5])	C(C[5]C[5,5]O[5]H)(N)	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CN)(H){2|C<4>,5|H<1>}	N(CC[5])	177.9990	1.126	2	177.9990	1.267	2	178.6960	0.688	13	178.8647	0.583	18	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:1:	2:	C[5]-4:N-1:	C[5]-4:N[5]-2:C-2:H-1:	C-2:	C(C[5]C[5]N[5]H)(N)	C[5](C[5]C[6a]C[5]H)(N[5]C[5])(CN)(H)	N(CC[5])	C(C[5]C[5]N[5]H)(N)	C[5](C[5]C[6a]C[5]H)(N[5]C[5])(CN)(H){2|H<1>,3|C<3>}	N(CC[5])	179.4420	0.000	1	179.4420	0.000	1	179.4420	0.000	1	178.8647	0.583	18	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:1:	2:	C[5]-4:N-1:	C[5]-4:O[5]-2:C-2:H-1:	C-2:	C(C[5]C[5]O[5]H)(N)	C[5](C[5]C[5,5]HH)(O[5]N[5,5])(CN)(H)	N(CC[5])	C(C[5]C[5]O[5]H)(N)	C[5](C[5]C[5,5]HH)(O[5]N[5,5])(CN)(H){1|C<4>,1|F<1>,1|O<2>}	N(CC[5])	179.1150	0.000	1	179.1150	0.000	1	179.2688	0.102	4	178.8647	0.583	18	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:1:	2:	C[5]-4:N-1:	C[5]-4:O[5]-2:C-2:H-1:	C-2:	C(C[5]C[5]O[5]H)(N)	C[5](C[5]C[5]HH)(O[5]C[5])(CN)(H)	N(CC[5])	C(C[5]C[5]O[5]H)(N)	C[5](C[5]C[5]HH)(O[5]C[5])(CN)(H){1|C<4>,1|O<2>,2|H<1>}	N(CC[5])	179.0410	0.000	1	179.0410	0.000	1	179.2688	0.102	4	178.8647	0.583	18	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:1:	2:	C[5]-4:N-1:	C[5]-4:O[5]-2:C-2:H-1:	C-2:	C(C[5]C[5]O[5]H)(N)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CN)(H)	N(CC[5])	C(C[5]C[5]O[5]H)(N)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CN)(H){1|H<1>,1|O<2>,3|C<4>}	N(CC[5])	179.7410	0.000	1	179.7410	0.000	1	179.2688	0.102	4	178.8647	0.583	18	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:1:	2:	C[5]-4:N-1:	C[5]-4:O[5]-2:C-2:H-1:	C-2:	C(C[5]C[5]O[5]H)(N)	C[5](C[5]O[5]CH)(O[5]C[5])(CN)(H)	N(CC[5])	C(C[5]C[5]O[5]H)(N)	C[5](C[5]O[5]CH)(O[5]C[5])(CN)(H){2|C<4>}	N(CC[5])	179.1780	0.000	1	179.1780	0.000	1	179.2688	0.102	4	178.8647	0.583	18	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:2:	2:	C[5]-4:N-1:	C[5,5]-4:O[5]-2:C-2:C-2:	C-2:	C(C[5]C[5,5]O[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]O[5])(O[5]C[5])(CN)2	N(CC[5])	C(C[5]C[5,5]O[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]O[5])(O[5]C[5])(CN)2{1|H<1>,1|N<2>,1|O<1>,3|C<3>}	N(CC[5])	178.0760	0.901	2	177.6753	2.295	10	177.6753	2.295	10	177.2095	1.572	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:2:	2:	C[5]-4:N-1:	C[5,5]-4:O[5]-2:C-2:C-2:	C-2:	C(C[5]C[5,5]O[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]O[5])(O[5]C[5])(CN)2	N(CC[5])	C(C[5]C[5,5]O[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]O[5])(O[5]C[5])(CN)2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N(CC[5])	177.5751	1.667	8	177.6753	2.295	10	177.6753	2.295	10	177.2095	1.572	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:2:	2:	C[5]-4:N-1:	C[5]-4:O[5]-2:C-2:C-2:	C-2:	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5a]O[5]H)(O[5]C[5])(CN)2	N(CC[5])	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5a]O[5]H)(O[5]C[5])(CN)2{1|H<1>,1|O<2>,2|C<3>}	N(CC[5])	177.4590	0.455	2	177.4000	0.899	6	177.0542	1.302	30	177.2095	1.572	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:2:	2:	C[5]-4:N-1:	C[5]-4:O[5]-2:C-2:C-2:	C-2:	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5a]O[5]H)(O[5]C[5])(CN)2	N(CC[5])	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5a]O[5]H)(O[5]C[5])(CN)2{1|H<1>,1|S<2>,2|C<3>}	N(CC[5])	177.2305	1.886	2	177.4000	0.899	6	177.0542	1.302	30	177.2095	1.572	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:2:	2:	C[5]-4:N-1:	C[5]-4:O[5]-2:C-2:C-2:	C-2:	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5a]O[5]H)(O[5]C[5])(CN)2	N(CC[5])	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5a]O[5]H)(O[5]C[5])(CN)2{1|H<1>,3|C<3>}	N(CC[5])	177.5105	0.803	2	177.4000	0.899	6	177.0542	1.302	30	177.2095	1.572	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:2:	2:	C[5]-4:N-1:	C[5]-4:O[5]-2:C-2:C-2:	C-2:	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CN)2	N(CC[5])	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CN)2{1|C<4>,1|H<1>,3|C<3>}	N(CC[5])	177.3674	1.336	10	177.3674	1.784	10	177.0542	1.302	30	177.2095	1.572	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:2:	2:	C[5]-4:N-1:	C[5]-4:O[5]-2:C-2:C-2:	C-2:	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[6a]O[5]C)(O[5]C[5])(CN)2	N(CC[5])	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[6a]O[5]C)(O[5]C[5])(CN)2{1|H<1>,3|C<3>}	N(CC[5])	176.6470	0.540	2	176.6470	0.292	2	177.0542	1.302	30	177.2095	1.572	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:2:	2:	C[5]-4:N-1:	C[5]-4:O[5]-2:C-2:C-2:	C-2:	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CN)2	N(CC[5])	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CN)2{1|H<1>,3|C<3>}	N(CC[5])	176.4727	1.067	10	176.4727	1.138	10	177.0542	1.302	30	177.2095	1.572	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:2:2:	2:	C[5]-4:N-1:	C[5]-4:O[5]-2:C-2:C-2:	C-2:	C(C[5]C[5]O[5]C)(N)	C[5](C[5]O[5]CC)(O[5]C[5])(CN)2	N(CC[5])	C(C[5]C[5]O[5]C)(N)	C[5](C[5]O[5]CC)(O[5]C[5])(CN)2{1|C<3>,1|H<1>}	N(CC[5])	177.7655	0.477	2	177.7655	0.228	2	177.0542	1.302	30	177.2095	1.572	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:3:2:	2:	C[5]-4:N-1:	C[5]-4:O[5]-2:C-3:C-2:	C-2:	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(CNO)(CN)	N(CC[5])	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(CNO)(CN){1|C<4>,3|C<3>}	N(CC[5])	177.1290	0.000	1	177.1290	0.000	1	178.1645	2.145	2	178.1645	2.145	2	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:3:2:	2:	C[5]-4:N-1:	C[5]-4:O[5]-2:C-3:C-2:	C-2:	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CNO)(CN)	N(CC[5])	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CNO)(CN){4|C<3>}	N(CC[5])	179.2000	0.000	1	179.2000	0.000	1	178.1645	2.145	2	178.1645	2.145	2	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:2:4:2:	2:	C[5]-4:N-1:	C[5]-4:O[5]-2:C-4:C-2:	C-2:	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(CN)	N(CC[5])	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(CN){2|C<4>,2|H<1>}	N(CC[5])	177.9830	0.000	1	177.9830	0.000	1	177.9830	0.000	1	177.9830	0.000	1	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:1:	2:	C[5]-4:N-1:	C[5,5]-4:C[5,6a]-3:C-2:H-1:	C-2:	C(C[5]C[5,6a]C[5,5]H)(N)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CN)(H)	N(CC[5])	C(C[5]C[5,6a]C[5,5]H)(N)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CN)(H){1|H<1>,5|C<3>}	N(CC[5])	178.6870	0.000	1	178.6870	0.000	1	178.6870	0.000	1	177.4384	0.854	22	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:1:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-3:C-2:H-1:	C-2:	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]N[5]O)(CN)(H)	N(CC[5])	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]N[5]O)(CN)(H){1|C<3>,2|H<1>,3|C<4>}	N(CC[5])	176.4860	0.000	1	176.4860	0.000	1	177.1113	0.336	3	177.4384	0.854	22	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:1:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-3:C-2:H-1:	C-2:	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(CN)(H)	N(CC[5])	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(CN)(H){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	N(CC[5])	177.6310	0.000	1	177.6310	0.000	1	177.1113	0.336	3	177.4384	0.854	22	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:1:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-3:C-2:H-1:	C-2:	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]C)(CN)(H)	N(CC[5])	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]C)(CN)(H){1|S<4>,2|C<3>,2|H<1>}	N(CC[5])	177.2170	0.000	1	177.2170	0.000	1	177.1113	0.336	3	177.4384	0.854	22	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:1:	2:	C[5]-4:N-1:	C[5,6]-4:C[5]-3:C-2:H-1:	C-2:	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(CN)(H)	N(CC[5])	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(CN)(H){2|C<4>,2|H<1>}	N(CC[5])	177.2540	0.000	1	177.2540	0.000	1	177.2540	0.000	1	177.4384	0.854	22	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:1:	2:	C[5]-4:N-1:	C[5,6]-4:N[5]-3:C-2:H-1:	C-2:	C(C[5]C[5,6]N[5]H)(N)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(CN)(H)	N(CC[5])	C(C[5]C[5,6]N[5]H)(N)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(CN)(H){2|C<3>,2|C<4>,4|H<1>}	N(CC[5])	177.4240	0.000	1	177.4240	0.000	1	177.4240	0.000	1	177.4384	0.854	22	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:1:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-2:H-1:	C-2:	C(C[5]C[5]2H)(N)	C[5](C[5]C[5,5]CC)(C[5]C[5]C)(CN)(H)	N(CC[5])	C(C[5]C[5]2H)(N)	C[5](C[5]C[5,5]CC)(C[5]C[5]C)(CN)(H){2|C<3>,2|H<1>}	N(CC[5])	178.4390	0.000	1	178.4390	0.000	1	177.5337	0.453	4	177.4384	0.854	22	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:1:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-2:H-1:	C-2:	C(C[5]C[5]2H)(N)	C[5](C[5]C[5]2H)(C[5]N[5]O)(CN)(H)	N(CC[5])	C(C[5]C[5]2H)(N)	C[5](C[5]C[5]2H)(C[5]N[5]O)(CN)(H){1|O<2>,2|H<1>,3|C<3>}	N(CC[5])	177.6540	0.000	1	177.6540	0.000	1	177.5337	0.453	4	177.4384	0.854	22	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:1:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-2:H-1:	C-2:	C(C[5]C[5]2H)(N)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]C)(CN)(H)	N(CC[5])	C(C[5]C[5]2H)(N)	C[5](C[5]C[6a]N[5]C)(C[5]C[5]C)(CN)(H){1|S<4>,2|C<3>,2|H<1>}	N(CC[5])	177.0210	0.000	2	177.0210	0.000	2	177.5337	0.453	4	177.4384	0.854	22	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:1:	2:	C[5]-4:N-1:	C[5]-4:N[5,6]-3:C-2:H-1:	C-2:	C(C[5]N[5,6]C[5]H)(N)	C[5](C[5]C[5,5]C[6a]H)(N[5,6]C[5,6]2)(CN)(H)	N(CC[5])	C(C[5]N[5,6]C[5]H)(N)	C[5](C[5]C[5,5]C[6a]H)(N[5,6]C[5,6]2)(CN)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	N(CC[5])	177.0073	0.877	6	177.0073	0.768	6	177.0073	0.768	6	177.4384	0.854	22	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:1:	2:	C[5]-4:N-1:	C[5]-4:N[5]-3:C-2:H-1:	C-2:	C(C[5]C[5]N[5]H)(N)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CN)(H)	N(CC[5])	C(C[5]C[5]N[5]H)(N)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CN)(H){1|C<3>,3|H<1>}	N(CC[5])	179.0080	0.000	1	179.0080	0.000	1	177.7943	1.648	6	177.4384	0.854	22	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:1:	2:	C[5]-4:N-1:	C[5]-4:N[5]-3:C-2:H-1:	C-2:	C(C[5]C[5]N[5]H)(N)	C[5](C[5]C[5]FF)(N[5]C[5]C)(CN)(H)	N(CC[5])	C(C[5]C[5]N[5]H)(N)	C[5](C[5]C[5]FF)(N[5]C[5]C)(CN)(H){1|C<3>,3|H<1>}	N(CC[5])	177.5245	0.285	2	177.5245	0.081	2	177.7943	1.648	6	177.4384	0.854	22	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:1:	2:	C[5]-4:N-1:	C[5]-4:N[5]-3:C-2:H-1:	C-2:	C(C[5]C[5]N[5]H)(N)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN)(H)	N(CC[5])	C(C[5]C[5]N[5]H)(N)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN)(H){1|C<3>,3|H<1>}	N(CC[5])	176.1030	0.000	1	176.5745	0.445	2	177.7943	1.648	6	177.4384	0.854	22	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:1:	2:	C[5]-4:N-1:	C[5]-4:N[5]-3:C-2:H-1:	C-2:	C(C[5]C[5]N[5]H)(N)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN)(H)	N(CC[5])	C(C[5]C[5]N[5]H)(N)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN)(H){4|H<1>}	N(CC[5])	177.0460	0.000	1	176.5745	0.445	2	177.7943	1.648	6	177.4384	0.854	22	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:1:	2:	C[5]-4:N-1:	C[5]-4:N[5]-3:C-2:H-1:	C-2:	C(C[5]C[5]N[5]H)(N)	C[5](C[5]C[5]SiH)(N[5]C[5]H)(CN)(H)	N(CC[5])	C(C[5]C[5]N[5]H)(N)	C[5](C[5]C[5]SiH)(N[5]C[5]H)(CN)(H){1|O<1>,2|H<1>}	N(CC[5])	179.5600	0.000	1	179.5600	0.000	1	177.7943	1.648	6	177.4384	0.854	22	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:2:	2:	C[5]-4:N-1:	C[4,5,5]-4:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[4,5,5]C[5]C)(N)	C[5](C[4,5,5]C[4,5]C[5,5]C[4])(C[5]C[6a]C[5])(CN)2	N(CC[5])	C(C[5]C[4,5,5]C[5]C)(N)	C[5](C[4,5,5]C[4,5]C[5,5]C[4])(C[5]C[6a]C[5])(CN)2{1|C<2>,2|H<1>,6|C<3>}	N(CC[5])	178.9340	0.874	2	178.9340	0.764	2	178.9340	0.764	2	177.0955	3.705	38	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]C)(CN)2	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]C)(CN)2{2|C<3>,2|C<4>,4|H<1>}	N(CC[5])	175.8230	0.499	2	175.8230	0.249	2	177.3694	2.666	16	177.0955	3.705	38	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]N)(CN)2	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]N)(CN)2{1|C<2>,1|N<3>,1|O<1>,4|C<3>}	N(CC[5])	178.6720	1.063	2	178.6720	1.131	2	177.3694	2.666	16	177.0955	3.705	38	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(CN)2	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(CN)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|O<1>}	N(CC[5])	178.3640	0.755	2	178.3640	0.570	2	177.3694	2.666	16	177.0955	3.705	38	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CN)2	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CN)2{1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N(CC[5])	178.5230	0.870	2	178.5230	0.756	2	177.3694	2.666	16	177.0955	3.705	38	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CN)2	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CN)2{1|N<3>,1|O<1>,1|O<2>,1|P<4>,3|C<3>}	N(CC[5])	176.6065	0.640	2	176.6065	0.410	2	177.3694	2.666	16	177.0955	3.705	38	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(CN)2	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(CN)2{1|N<3>,1|O<1>,2|H<1>,5|C<3>}	N(CC[5])	177.1845	1.303	2	177.1845	1.698	2	177.3694	2.666	16	177.0955	3.705	38	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]H)(CN)2	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]H)(CN)2{1|N<3>,1|O<1>,4|C<3>}	N(CC[5])	175.2735	3.051	2	175.2735	9.310	2	177.3694	2.666	16	177.0955	3.705	38	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]S)(CN)2	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]S)(CN)2{1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N(CC[5])	178.5090	0.658	2	178.5090	0.432	2	177.3694	2.666	16	177.0955	3.705	38	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]C)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]C)(CN)2{2|C<3>}	N(CC[5])	174.8475	2.846	2	174.8475	8.100	2	176.6925	4.480	20	177.0955	3.705	38	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN)2{1|O<2>,2|C<3>}	N(CC[5])	178.7805	0.752	2	178.7805	0.565	2	176.6925	4.480	20	177.0955	3.705	38	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5])(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5])(CN)2{2|H<1>,5|C<3>}	N(CC[5])	175.2225	1.286	2	175.2225	1.654	2	176.6925	4.480	20	177.0955	3.705	38	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CN)2{1|H<1>,3|C<3>}	N(CC[5])	176.1585	0.203	2	176.1143	4.989	6	176.6925	4.480	20	177.0955	3.705	38	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CN)2{2|H<1>,3|C<3>}	N(CC[5])	176.0923	2.881	4	176.1143	4.989	6	176.6925	4.480	20	177.0955	3.705	38	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CN)2{2|C<2>,3|C<3>}	N(CC[5])	176.1058	1.425	4	176.1058	2.030	4	176.6925	4.480	20	177.0955	3.705	38	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(CN)2{1|N<3>,2|C<2>,4|C<3>}	N(CC[5])	178.7600	1.070	4	178.7600	1.146	4	176.6925	4.480	20	177.0955	3.705	38	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:3:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-3:C-3:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)(CN)	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)(CN){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N(CC[5])	173.7460	0.000	1	173.7460	0.000	1	173.7460	0.000	1	177.4692	1.949	13	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:3:2:	2:	C[5]-4:N-1:	C[5,6]-4:C[5]-3:C-3:C-2:	C-2:	C(C[5]C[5,6]C[5]C)(N)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]N)(CNO)(CN)	N(CC[5])	C(C[5]C[5,6]C[5]C)(N)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]N)(CNO)(CN){1|Si<4>,2|C<4>,2|H<1>}	N(CC[5])	177.0230	0.000	1	177.0230	0.000	1	177.0230	0.000	1	177.4692	1.949	13	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(COO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(COO)(CN){2|C<3>}	N(CC[5])	178.1550	0.000	1	178.1550	0.000	1	177.9087	0.773	8	177.4692	1.949	13	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)(CN){2|C<3>}	N(CC[5])	177.0870	0.000	1	177.0870	0.000	1	177.9087	0.773	8	177.4692	1.949	13	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]O)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]O)(CN){3|H<1>}	N(CC[5])	178.0510	0.000	1	178.0510	0.000	1	177.9087	0.773	8	177.4692	1.949	13	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CNO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CNO)(CN){2|C<3>}	N(CC[5])	178.9700	0.000	1	178.9700	0.000	1	177.9087	0.773	8	177.4692	1.949	13	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(CN){1|C<3>,1|C<4>,1|O<2>}	N(CC[5])	178.3080	0.000	1	178.3080	0.000	1	177.9087	0.773	8	177.4692	1.949	13	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(COO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(COO)(CN){2|H<1>,5|C<3>}	N(CC[5])	176.2710	0.000	1	176.2710	0.000	1	177.9087	0.773	8	177.4692	1.949	13	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]N)(CNS)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]N)(CNS)(CN){1|C<4>,1|S<1>,2|C<3>}	N(CC[5])	177.7150	0.000	1	177.7150	0.000	1	177.9087	0.773	8	177.4692	1.949	13	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(COO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(COO)(CN){6|C<3>}	N(CC[5])	178.7130	0.000	1	178.7130	0.000	1	177.9087	0.773	8	177.4692	1.949	13	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:3:2:	2:	C[5]-4:N-1:	C[5]-4:N[5]-3:C-3:C-2:	C-2:	C(C[5]C[5]N[5]C)(N)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)(CN)	N(CC[5])	C(C[5]C[5]N[5]C)(N)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)(CN){1|C<4>,3|C<3>}	N(CC[5])	177.4250	1.351	2	177.4250	1.824	2	177.6867	1.117	3	177.4692	1.949	13	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:3:2:	2:	C[5]-4:N-1:	C[5]-4:N[5]-3:C-3:C-2:	C-2:	C(C[5]C[5]N[5]C)(N)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(CN)	N(CC[5])	C(C[5]C[5]N[5]C)(N)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(CN){1|O<1>,2|C<3>,2|H<1>}	N(CC[5])	178.2100	0.000	1	178.2100	0.000	1	177.6867	1.117	3	177.4692	1.949	13	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:4:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5,6a]-3:C-4:C-2:	C-2:	C(C[5]C[5,6a]C[5,5]C)(N)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN)	N(CC[5])	C(C[5]C[5,6a]C[5,5]C)(N)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN){1|H<1>,5|C<3>}	N(CC[5])	178.7803	0.275	3	178.7803	0.076	3	178.7803	0.076	3	177.9865	0.802	41	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:4:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-4:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(CN){2|C<3>}	N(CC[5])	176.6380	0.000	1	176.6380	0.000	1	177.8998	0.840	28	177.9865	0.802	41	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:4:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-4:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(CN){4|H<1>}	N(CC[5])	177.7560	0.000	1	177.7560	0.000	1	177.8998	0.840	28	177.9865	0.802	41	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:4:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-4:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]CH)(C[5]C[5]N)(CH3)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]CH)(C[5]C[5]N)(CH3)(CN){1|C<3>,2|H<1>}	N(CC[5])	178.4360	1.631	2	178.4360	2.659	2	177.8998	0.840	28	177.9865	0.802	41	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:4:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-4:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CN){4|H<1>}	N(CC[5])	178.2173	0.457	4	178.2173	0.208	4	177.8998	0.840	28	177.9865	0.802	41	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:4:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-4:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CN){4|H<1>}	N(CC[5])	178.7300	0.000	1	178.7300	0.000	1	177.8998	0.840	28	177.9865	0.802	41	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:4:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-4:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CN){4|H<1>}	N(CC[5])	177.7352	1.032	13	177.7352	1.065	13	177.8998	0.840	28	177.9865	0.802	41	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:4:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-4:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CCHH)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CCHH)(CN){2|H<1>,3|C<3>}	N(CC[5])	177.5010	0.168	2	177.5010	0.028	2	177.8998	0.840	28	177.9865	0.802	41	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:4:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-4:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CH3)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CH3)(CN){2|H<1>,3|C<3>}	N(CC[5])	177.5690	0.823	2	177.5690	0.677	2	177.8998	0.840	28	177.9865	0.802	41	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:4:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-4:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CCHH)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CCHH)(CN){1|S<4>,2|C<3>,2|H<1>}	N(CC[5])	178.6490	0.000	1	178.6490	0.000	1	177.8998	0.840	28	177.9865	0.802	41	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:4:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-3:C-4:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]N)(CCCH)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]N)(CCCH)(CN){3|C<3>}	N(CC[5])	178.9820	0.000	1	178.9820	0.000	1	177.8998	0.840	28	177.9865	0.802	41	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:4:2:	2:	C[5]-4:N-1:	C[5]-4:C[6a]-3:C[5]-4:C-2:	C-2:	C(C[5]C[6a]C[5]2)(N)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(CN)	N(CC[5])	C(C[5]C[6a]C[5]2)(N)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(CN){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	N(CC[5])	178.0760	0.986	8	177.9911	0.794	10	177.9911	0.794	10	177.9865	0.802	41	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:4:2:	2:	C[5]-4:N-1:	C[5]-4:C[6a]-3:C[5]-4:C-2:	C-2:	C(C[5]C[6a]C[5]2)(N)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(CN)	N(CC[5])	C(C[5]C[6a]C[5]2)(N)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(CN){1|C<4>,2|H<1>,5|C<3>}	N(CC[5])	177.4930	0.000	1	177.9911	0.794	10	177.9911	0.794	10	177.9865	0.802	41	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:3:4:2:	2:	C[5]-4:N-1:	C[5]-4:C[6a]-3:C[5]-4:C-2:	C-2:	C(C[5]C[6a]C[5]2)(N)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(CN)	N(CC[5])	C(C[5]C[6a]C[5]2)(N)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(CN){1|C<4>,3|H<1>,5|C<3>}	N(CC[5])	177.8100	0.000	1	177.9911	0.794	10	177.9911	0.794	10	177.9865	0.802	41	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[4,5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[4,5]C[5]H)(N)	C[5](C[4,5]C[4]2C[5])(C[5]C[6a]N[5]H)(CN)(H)	N(CC[5])	C(C[5]C[4,5]C[5]H)(N)	C[5](C[4,5]C[4]2C[5])(C[5]C[6a]N[5]H)(CN)(H){1|N<3>,3|C<3>,6|H<1>}	N(CC[5])	177.9580	0.274	2	177.9580	0.075	2	177.9580	0.075	2	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5,5]-4:C[5,6]-4:C-2:H-1:	C-2:	C(C[5]C[5,5]C[5,6]H)(N)	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CN)(H)	N(CC[5])	C(C[5]C[5,5]C[5,6]H)(N)	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(CN)(H){2|C<3>,2|C<4>,3|H<1>}	N(CC[5])	178.4100	0.000	1	178.4100	0.000	1	178.4100	0.000	1	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CN)(H)	N(CC[5])	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CN)(H){2|C<4>,5|H<1>}	N(CC[5])	179.5000	0.000	1	179.5000	0.000	1	178.1668	1.233	6	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]HH)(CN)(H)	N(CC[5])	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]HH)(CN)(H){1|N<2>,1|N<3>,4|C<3>}	N(CC[5])	177.6530	0.000	1	177.6530	0.000	1	178.1668	1.233	6	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CN)(H)	N(CC[5])	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CN)(H){1|O<1>,3|H<1>,4|C<4>}	N(CC[5])	179.3450	0.000	1	179.3450	0.000	1	178.1668	1.233	6	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]CH)(CN)(H)	N(CC[5])	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]CH)(CN)(H){1|C<3>,1|C<4>,1|O<1>,2|N<3>,3|H<1>}	N(CC[5])	177.0660	0.000	1	177.0660	0.000	1	178.1668	1.233	6	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5,5]CH)(CN)(H)	N(CC[5])	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5,5]CH)(CN)(H){1|C<3>,4|C<4>}	N(CC[5])	176.9690	0.000	1	176.9690	0.000	1	178.1668	1.233	6	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]CH)(CN)(H)	N(CC[5])	C(C[5]C[5,5]C[5]H)(N)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]CH)(CN)(H){1|C<3>,1|H<1>,3|C<4>}	N(CC[5])	178.4680	0.000	1	178.4680	0.000	1	178.1668	1.233	6	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5,6]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[5,5,6,6]O[6]H)(C[5]C[5]HH)(CN)(H)	N(CC[5])	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[5,5,6,6]O[6]H)(C[5]C[5]HH)(CN)(H){2|H<1>,3|C<4>}	N(CC[5])	179.5860	0.000	1	179.5860	0.000	1	178.5679	0.520	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5,6]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CN)(H)	N(CC[5])	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CN)(H){1|C<3>,1|C<4>,4|H<1>}	N(CC[5])	178.8513	0.483	3	178.6172	0.380	5	178.5679	0.520	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5,6]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CN)(H)	N(CC[5])	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CN)(H){2|C<4>,5|H<1>}	N(CC[5])	178.2660	0.800	2	178.6172	0.380	5	178.5679	0.520	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5,6]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[6a]C[5]H)(CN)(H)	N(CC[5])	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[6a]C[5]H)(CN)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	N(CC[5])	177.4640	0.000	1	177.4640	0.000	1	178.5679	0.520	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5,6]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]O[5]H)(CN)(H)	N(CC[5])	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]O[5]H)(CN)(H){2|C<3>,2|C<4>,3|H<1>}	N(CC[5])	179.4610	0.000	1	179.4610	0.000	1	178.5679	0.520	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5,6]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]CH)(CN)(H)	N(CC[5])	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]CH)(CN)(H){1|H<1>,3|C<3>}	N(CC[5])	178.7745	0.473	2	178.7745	0.224	2	178.5679	0.520	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5,6]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]HH)(CN)(H)	N(CC[5])	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]HH)(CN)(H){1|C<4>,3|C<3>}	N(CC[5])	177.9430	0.744	2	177.9430	0.553	2	178.5679	0.520	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5,6]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[6]2N[5])(C[5]C[5,6]CH)(CN)(H)	N(CC[5])	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]C[6]2N[5])(C[5]C[5,6]CH)(CN)(H){1|O<1>,4|C<4>,4|H<1>}	N(CC[5])	178.3500	0.957	2	178.3500	0.917	2	178.5679	0.520	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5,6]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(CN)(H)	N(CC[5])	C(C[5]C[5,6]C[5]H)(N)	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(CN)(H){2|C<3>,2|H<1>}	N(CC[5])	178.7860	0.000	1	178.7860	0.000	1	178.5679	0.520	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:Cl-1:	C-2:	C(C[5]C[5]2Cl)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CN)(Cl)	N(CC[5])	C(C[5]C[5]2Cl)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CN)(Cl){1|H<1>,4|C<3>}	N(CC[5])	177.6160	0.000	1	177.6160	0.000	1	177.6160	0.000	1	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5]2H)(N)	C[5](C[5]C[3]C[5]H)(C[5]N[5]CH)(CN)(H)	N(CC[5])	C(C[5]C[5]2H)(N)	C[5](C[5]C[3]C[5]H)(C[5]N[5]CH)(CN)(H){1|N<3>,2|C<4>,3|H<1>}	N(CC[5])	178.5910	0.000	1	178.5910	0.000	1	178.0275	0.965	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5]2H)(N)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]SiH)(CN)(H)	N(CC[5])	C(C[5]C[5]2H)(N)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]SiH)(CN)(H){1|C<3>,1|H<1>,2|C<4>}	N(CC[5])	178.7165	0.635	4	178.7165	0.403	4	178.0275	0.965	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5]2H)(N)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]CH)(CN)(H)	N(CC[5])	C(C[5]C[5]2H)(N)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]CH)(CN)(H){1|C<4>,1|H<1>,1|N<3>}	N(CC[5])	177.1930	0.000	1	177.1930	0.000	1	178.0275	0.965	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5]2H)(N)	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]C[5a]H)(CN)(H)	N(CC[5])	C(C[5]C[5]2H)(N)	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]C[5a]H)(CN)(H){6|C<3>}	N(CC[5])	176.3120	0.000	1	176.3120	0.000	1	178.0275	0.965	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5]2H)(N)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(CN)(H)	N(CC[5])	C(C[5]C[5]2H)(N)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(CN)(H){1|C<4>,1|O<2>,4|C<3>}	N(CC[5])	178.4950	0.000	1	178.4950	0.000	1	178.0275	0.965	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5]2H)(N)	C[5](C[5]C[6a]2N[5])(C[5]P[5]HH)(CN)(H)	N(CC[5])	C(C[5]C[5]2H)(N)	C[5](C[5]C[6a]2N[5])(C[5]P[5]HH)(CN)(H){6|C<3>}	N(CC[5])	176.4290	0.000	1	176.4290	0.000	1	178.0275	0.965	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5]2H)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CN)(H)	N(CC[5])	C(C[5]C[5]2H)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CN)(H){1|H<1>,4|C<3>}	N(CC[5])	177.7650	0.460	2	177.7650	0.211	2	178.0275	0.965	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5]2H)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CN)(H)	N(CC[5])	C(C[5]C[5]2H)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CN)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N(CC[5])	178.7210	0.000	1	178.4647	1.282	3	178.0275	0.965	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5]2H)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CN)(H)	N(CC[5])	C(C[5]C[5]2H)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CN)(H){1|C<4>,1|S<4>,3|C<3>}	N(CC[5])	179.4470	0.000	1	178.4647	1.282	3	178.0275	0.965	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5]2H)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CN)(H)	N(CC[5])	C(C[5]C[5]2H)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CN)(H){2|H<1>,3|C<3>}	N(CC[5])	177.2260	0.000	1	178.4647	1.282	3	178.0275	0.965	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:1:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:H-1:	C-2:	C(C[5]C[5]2H)(N)	C[5](C[5]N[5,5a]C[5a]H)(C[5]C[5,5a]CH)(CN)(H)	N(CC[5])	C(C[5]C[5]2H)(N)	C[5](C[5]N[5,5a]C[5a]H)(C[5]C[5,5a]CH)(CN)(H){4|C<3>}	N(CC[5])	177.6030	0.000	1	177.6030	0.000	1	178.0275	0.965	15	178.2468	0.767	40	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CN)2	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CN)2{1|H<1>,1|N<3>,4|C<3>}	N(CC[5])	175.3106	0.917	8	175.3106	0.842	8	176.8768	2.078	30	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]HH)(CN)2	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]HH)(CN)2{1|C<4>,1|N<3>,1|O<1>,4|C<3>}	N(CC[5])	175.8310	0.854	2	175.8310	0.730	2	176.8768	2.078	30	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]N[5]H)(CN)2	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]N[5]H)(CN)2{1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N(CC[5])	177.0731	1.047	8	177.0731	1.095	8	176.8768	2.078	30	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]HH)(CN)2	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]HH)(CN)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N(CC[5])	178.2522	0.819	6	178.2522	0.671	6	176.8768	2.078	30	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CN)2	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CN)2{1|N<3>,1|O<1>,4|C<3>}	N(CC[5])	177.2430	0.904	4	177.2430	0.817	4	176.8768	2.078	30	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[4]H)(CN)2	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[4]H)(CN)2{1|N<3>,1|O<1>,2|H<1>,3|C<3>,3|C<4>}	N(CC[5])	178.5440	0.782	2	178.5440	0.612	2	176.8768	2.078	30	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5,6]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5,6]C[5]C)(N)	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C[6a]H)(CN)2	N(CC[5])	C(C[5]C[5,6]C[5]C)(N)	C[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C[6a]H)(CN)2{1|H<1>,2|C<4>,4|C<3>}	N(CC[5])	176.8010	0.119	2	176.8010	0.014	2	177.6765	1.463	4	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5,6]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5,6]C[5]C)(N)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(CN)2	N(CC[5])	C(C[5]C[5,6]C[5]C)(N)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(CN)2{1|H<1>,1|S<4>,3|C<3>}	N(CC[5])	178.5520	1.144	2	178.5520	1.309	2	177.6765	1.463	4	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5,5]-4:C-2:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5]C[6a]N[5]H)(C[5,5]C[5]3)(CN)2	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5]C[6a]N[5]H)(C[5,5]C[5]3)(CN)2{1|N<2>,1|N<3>,1|O<1>,4|C<3>}	N(CC[5])	177.4635	0.499	2	177.4635	0.249	2	177.9483	0.836	4	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5,5]-4:C-2:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5]C[6a]S[5]H)(C[5,5]C[5]3)(CN)2	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5]C[6a]S[5]H)(C[5,5]C[5]3)(CN)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|N<2>}	N(CC[5])	178.4330	1.148	2	178.4330	1.319	2	177.9483	0.836	4	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[3x5]C[6a]H)(C[5]C[5]HH)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[3x5]C[6a]H)(C[5]C[5]HH)(CN)2{1|H<1>,2|C<4>,3|C<3>}	N(CC[5])	177.5385	0.773	2	177.5385	0.597	2	177.7851	0.703	39	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5,6]HH)2(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5,6]HH)2(CN)2{1|C<3>,1|C<4>,2|H<1>}	N(CC[5])	178.7045	0.175	2	178.7045	0.031	2	177.7851	0.703	39	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]HH)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]HH)(CN)2{6|C<3>}	N(CC[5])	177.9225	2.261	2	177.9225	5.110	2	177.7851	0.703	39	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CN)2{1|C<3>,3|H<1>}	N(CC[5])	177.0320	0.911	2	177.0320	0.829	2	177.7851	0.703	39	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HO)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HO)(CN)2{3|C<3>,3|H<1>}	N(CC[5])	177.4543	0.550	6	177.4543	0.303	6	177.7851	0.703	39	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CN)2{1|C<2>,1|H<1>,1|S<4>,3|C<3>}	N(CC[5])	179.4835	0.457	2	177.9453	0.642	15	177.7851	0.703	39	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CN)2{1|C<2>,1|H<1>,4|C<3>}	N(CC[5])	177.9523	0.362	3	177.9453	0.642	15	177.7851	0.703	39	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CN)2{2|H<1>,4|C<3>}	N(CC[5])	177.6355	0.560	10	177.9453	0.642	15	177.7851	0.703	39	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(CN)2{2|H<1>,3|C<3>}	N(CC[5])	177.6391	0.814	8	177.6391	0.662	8	177.7851	0.703	39	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CN)2	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CN)2{1|H<1>,1|S<4>,3|C<3>}	N(CC[5])	178.1020	0.778	2	178.1020	0.605	2	177.7851	0.703	39	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-2:O-2:	C-2:	C(C[5]C[5]2O)(N)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CN)(OC)	N(CC[5])	C(C[5]C[5]2O)(N)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CN)(OC){2|H<1>}	N(CC[5])	177.8630	0.000	1	177.8630	0.000	1	177.8630	0.000	1	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:2:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:N[5]-2:C-2:	C-2:	C(C[5]C[5]2N[5])(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5]C)(N[5]C[5])(CN)	N(CC[5])	C(C[5]C[5]2N[5])(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5]C)(N[5]C[5])(CN){1|C<4>,3|H<1>,5|C<3>}	N(CC[5])	177.7420	0.339	2	177.7420	0.115	2	177.7420	0.115	2	177.4471	1.389	80	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,5]C[6a]O[5])(C[5]C[6a]C[5]H)(COO)(CN)	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,5]C[6a]O[5])(C[5]C[6a]C[5]H)(COO)(CN){7|C<3>}	N(CC[5])	177.9075	0.152	2	177.9075	0.023	2	177.2013	1.879	13	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,5a]C[5,5]H)(C[5]C[5]HH)(CCO)(CN)	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,5a]C[5,5]H)(C[5]C[5]HH)(CCO)(CN){1|C<4>,1|N<3>,2|C<3>}	N(CC[5])	177.5478	0.533	4	177.5478	0.284	4	177.2013	1.879	13	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]2N[5,5])(C[5]C[5,5]C[6a]H)(COO)(CN)	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]2N[5,5])(C[5]C[5,5]C[6a]H)(COO)(CN){1|H<1>,1|N<2>,2|C<4>,5|C<3>}	N(CC[5])	176.6250	0.000	1	176.6250	0.000	1	177.2013	1.879	13	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(CCO)(CN)	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(CCO)(CN){1|C<2>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N(CC[5])	174.9570	0.000	1	174.9570	0.000	1	177.2013	1.879	13	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5a]C[5]H)(CC[5a]O)(CN)	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5a]C[5]H)(CC[5a]O)(CN){1|C<4>,1|N<3>,1|O<1>,1|S<2>,2|H<1>,3|C<3>}	N(CC[5])	177.0710	0.000	1	177.0710	0.000	1	177.2013	1.879	13	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[5a]O)(CN)	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[5a]O)(CN){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N(CC[5])	179.1120	0.808	2	179.1120	0.652	2	177.2013	1.879	13	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(COO)(CN)	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(COO)(CN){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	N(CC[5])	175.6240	0.000	1	175.6240	0.000	1	177.2013	1.879	13	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(COO)(CN)	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(COO)(CN){1|H<1>,1|O<1>,2|C<4>,5|C<3>}	N(CC[5])	175.1100	0.000	1	175.1100	0.000	1	177.2013	1.879	13	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[3x5]C[6a]H)(C[5]C[5]HH)(COO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[3x5]C[6a]H)(C[5]C[5]HH)(COO)(CN){1|H<1>,2|C<4>,3|C<3>}	N(CC[5])	178.2030	0.000	1	178.2030	0.000	1	177.7896	1.346	20	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)(CN){1|C<4>,1|O<2>,2|H<1>}	N(CC[5])	178.6890	0.000	1	178.6890	0.000	1	177.7896	1.346	20	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)(CN){1|C<4>,1|O<2>,2|H<1>}	N(CC[5])	179.0870	0.000	1	179.0870	0.000	1	177.7896	1.346	20	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5]H)(COO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5]H)(COO)(CN){1|S<4>,2|H<1>,4|C<3>}	N(CC[5])	175.8330	0.000	1	175.8330	0.000	1	177.7896	1.346	20	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)(CN){2|C<2>,2|C<3>,2|H<1>}	N(CC[5])	176.3620	1.854	2	176.3620	3.437	2	177.7896	1.346	20	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CNO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CNO)(CN){1|C<4>,2|H<1>,3|C<3>}	N(CC[5])	178.0700	0.294	2	178.0033	0.057	3	177.7896	1.346	20	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CNO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CNO)(CN){1|N<3>,3|C<3>}	N(CC[5])	177.8700	0.000	1	178.0033	0.057	3	177.7896	1.346	20	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(CNO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(CNO)(CN){2|H<1>,3|C<3>}	N(CC[5])	176.8200	0.000	1	176.8200	0.000	1	177.7896	1.346	20	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(COO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(COO)(CN){2|H<1>,3|C<3>}	N(CC[5])	177.1280	0.086	2	177.1280	0.007	2	177.7896	1.346	20	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(CN){1|S<4>,2|C<3>,2|H<1>}	N(CC[5])	178.9477	0.661	3	178.9477	0.437	3	177.7896	1.346	20	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(CN){1|C<4>,1|O<1>,2|C<3>}	N(CC[5])	177.6260	0.016	2	177.6260	0.000	2	177.7896	1.346	20	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(CN){1|C<4>,1|O<1>,2|C<3>}	N(CC[5])	177.4050	1.440	2	177.4050	2.073	2	177.7896	1.346	20	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:3:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-3:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(CC[6a]O)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(CC[6a]O)(CN){2|C<3>,2|H<1>}	N(CC[5])	179.2650	0.000	1	179.2650	0.000	1	177.7896	1.346	20	177.5578	1.589	33	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:4:2:	2:	C[5]-4:N-1:	C[5,5]-4:C[5]-4:C-4:C-2:	C-2:	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(CN)	N(CC[5])	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(CN){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N(CC[5])	177.4570	0.000	1	177.4570	0.000	1	177.4570	0.000	1	177.9856	1.178	5	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:4:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:C-4:C-2:	C-2:	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CN)	N(CC[5])	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CN){1|C<4>,1|O<2>,2|H<1>}	N(CC[5])	177.9080	0.000	1	177.9080	0.000	1	177.9080	0.000	1	177.9856	1.178	5	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:4:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:S-4:C-2:	C-2:	C(C[5]C[5]2S)(N)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)(CN)	N(CC[5])	C(C[5]C[5]2S)(N)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)(CN){1|C<4>,3|H<1>}	N(CC[5])	178.9360	0.972	2	178.9360	0.944	2	178.1877	2.152	3	177.9856	1.178	5	177.5744	2.015	443	177.6133	1.952	527
983	474	901	0:SP1_SP1_SP3	C	C[5]	N	4:1:	4:4:4:2:	2:	C[5]-4:N-1:	C[5]-4:C[5]-4:S-4:C-2:	C-2:	C(C[5]C[5]2S)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)(CN)	N(CC[5])	C(C[5]C[5]2S)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)(CN){2|C<2>,2|C<3>,2|H<1>}	N(CC[5])	176.6910	0.000	1	176.6910	0.000	1	178.1877	2.152	3	177.9856	1.178	5	177.5744	2.015	443	177.6133	1.952	527
983	474	930	0:SP1_SP2_SP3	C	C[5]	C	4:3:	3:3:3:2:	3:2:1:	C[5]-4:C-3:	C[5,6a]-3:C[6a]-3:N[5]-3:C-2:	N-3:C-2:O-1:	C(C[5]C[5,6a]C[6a]N[5])(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(CC)	C(NC[6a]H)(CC[5])(O)	C(C[5]C[5,6a]C[6a]N[5])(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(CC){1|O<1>,3|H<1>,4|C<3>}	C(NC[6a]H)(CC[5])(O)	110.9370	0.000	1	110.9370	0.000	1	110.9370	0.000	1	110.9370	0.000	1	110.9370	0.000	1	110.9370	0.000	1
983	474	983	0:SP1_SP1_SP1	C	C[5]	C	4:2:	4:4:2:2:	2:1:	C[5]-4:C-2:	C[3,5]-4:C[5]-4:C-2:O-2:	C-2:H-1:	C(C[5]C[3,5]C[5]O)(CH)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]HO)(CC)(OH)	C(CC[5])(H)	C(C[5]C[3,5]C[5]O)(CH)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]HO)(CC)(OH){1|N<3>,4|H<1>}	C(CC[5])(H)	173.9070	0.000	1	173.9070	0.000	1	173.9070	0.000	1	173.9070	0.000	1	173.9070	0.000	1	173.9070	0.000	1
983	474	983	0:SP1_SP1_SP3	C	C[5,5]	C	4:2:	4:4:2:1:	3:2:	C[5,5]-4:C-2:	C[5,5,6]-4:C[5,5,6]-4:C-2:H-1:	C[6a]-3:C-2:	C(C[5,5]C[5,5,6]2H)(CC[6a])	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC)(H)	C(C[6a]C[6a]2)(CC[5,5])	C(C[5,5]C[5,5,6]2H)(CC[6a])	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC)(H){1|C<3>,1|C<4>,6|H<1>}	C(C[6a]C[6a]2)(CC[5,5])	177.5370	1.078	2	177.5370	1.161	2	177.5370	1.161	2	177.5370	1.161	2	177.1648	1.633	5	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5,5]	C	4:2:	4:4:3:2:	2:4:	C[5,5]-4:C-2:	C[5,5,6]-4:Ga[5,5,6]-4:C-3:C-2:	C-2:Si-4:	C(C[5,5]Ga[5,5,6]C[5,5,6]C)(CSi)	C[5,5](C[5,5,6]Ga[5,6]2Si)(Ga[5,5,6]I[5,6]2I)(CCC)(CC)	C(CC[5,5])(SiC3)	C(C[5,5]Ga[5,5,6]C[5,5,6]C)(CSi)	C[5,5](C[5,5,6]Ga[5,6]2Si)(Ga[5,5,6]I[5,6]2I)(CCC)(CC){3|I<1>}	C(CC[5,5])(SiC3)	176.0120	0.000	2	176.0120	0.000	2	176.0120	0.000	2	176.0120	0.000	2	177.1648	1.633	5	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5,5]	C	4:2:	4:4:3:2:	3:2:	C[5,5]-4:C-2:	C[5,5]-4:C[5]-4:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5,5]C[5,5]C[5]2)(CC[6a])	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O)(CC)	C(C[6a]C[6a]2)(CC[5,5])	C(C[5,5]C[5,5]C[5]2)(CC[6a])	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O)(CC){2|C<3>,6|H<1>}	C(C[6a]C[6a]2)(CC[5,5])	178.7260	0.000	1	178.7260	0.000	1	178.7260	0.000	1	178.7260	0.000	1	177.1648	1.633	5	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5,6]	C	4:2:	2:4:2:2:	3:2:	C[5,6]-4:C-2:	O[5,6]-2:C[5]-4:O[6]-2:C-2:	C[6a]-3:C-2:	C(C[5,6]O[5,6]C[5]O[6])(CC[6a])	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(O[6]C[6])(CC)	C(C[6a]C[6a]2)(CC[5,6])	C(C[5,6]O[5,6]C[5]O[6])(CC[6a])	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(O[6]C[6])(CC){2|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[5,6])	179.5100	0.000	1	179.5100	0.000	1	179.5100	0.000	1	179.5100	0.000	1	176.5318	2.657	23	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5,6]	C	4:2:	2:4:3:2:	2:4:	C[5,6]-4:C-2:	O[5,6]-2:C[5,5]-4:C[6]-3:C-2:	C-2:Si-4:	C(C[5,6]C[5,5]O[5,6]C[6])(CSi)	C[5,6](O[5,6]C[5,6])(C[5,5]C[5]3)(C[6]C[6]H)(CC)	C(CC[5,6])(SiC3)	C(C[5,6]C[5,5]O[5,6]C[6])(CSi)	C[5,6](O[5,6]C[5,6])(C[5,5]C[5]3)(C[6]C[6]H)(CC){1|C<3>,1|C<4>,1|O<1>,2|O<2>,4|H<1>}	C(CC[5,6])(SiC3)	176.9870	0.218	2	176.9870	0.047	2	176.9870	0.047	2	176.9870	0.047	2	176.5318	2.657	23	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5,6]	C	4:2:	4:3:2:2:	2:4:	C[5,6]-4:C-2:	C[5,6]-4:C[6]-3:O[5]-2:C-2:	C-2:Si-4:	C(C[5,6]C[5,6]C[6]O[5])(CSi)	C[5,6](C[5,6]C[5,6]HO)(C[6]C[6]C)(O[5]C[5])(CC)	C(CC[5,6])(SiC3)	C(C[5,6]C[5,6]C[6]O[5])(CSi)	C[5,6](C[5,6]C[5,6]HO)(C[6]C[6]C)(O[5]C[5])(CC){2|H<1>,3|C<4>}	C(CC[5,6])(SiC3)	175.8060	0.000	1	175.8060	0.000	1	175.8060	0.000	1	175.8060	0.000	1	176.5318	2.657	23	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5,6]	C	4:2:	4:4:2:1:	2:1:	C[5,6]-4:C-2:	C[5,5,6]-4:C[5,6]-4:C-2:H-1:	C-2:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CH)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC)(H)	C(CC[5,6])(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CH)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC)(H){1|H<1>,2|C<3>}	C(CC[5,6])(H)	179.6300	0.000	1	179.6300	0.000	1	179.6300	0.000	1	179.6300	0.000	1	176.5318	2.657	23	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5,6]	C	4:2:	4:4:2:1:	3:2:	C[5,6]-4:C-2:	C[5,5,6]-4:C[5,6]-4:C-2:H-1:	C[6a]-3:C-2:	C(C[5,6]C[5,5,6]C[5,6]H)(CC[6a])	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HI)(CC)(H)	C(C[6a]C[6a]2)(CC[5,6])	C(C[5,6]C[5,5,6]C[5,6]H)(CC[6a])	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HI)(CC)(H){1|C<4>,5|H<1>}	C(C[6a]C[6a]2)(CC[5,6])	176.0595	1.259	2	176.0595	1.586	2	176.0595	1.586	2	176.0595	1.586	2	176.5318	2.657	23	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5,6]	C	4:2:	4:4:2:2:	2:4:	C[5,6]-4:C-2:	C[5,5,6]-4:C[5,6]-4:O[5]-2:C-2:	C-2:Si-4:	C(C[5,6]C[5,5,6]C[5,6]O[5])(CSi)	C[5,6](C[5,5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,6]HO)(O[5]C[5])(CC)	C(CC[5,6])(SiC3)	C(C[5,6]C[5,5,6]C[5,6]O[5])(CSi)	C[5,6](C[5,5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,6]HO)(O[5]C[5])(CC){2|C<3>,2|O<2>,3|C<4>,4|H<1>}	C(CC[5,6])(SiC3)	174.1080	0.000	1	174.1080	0.000	1	174.1080	0.000	1	174.6910	0.680	2	176.5318	2.657	23	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5,6]	C	4:2:	4:4:2:2:	2:4:	C[5,6]-4:C-2:	C[5,6]-4:C[5,6]-4:O[5]-2:C-2:	C-2:Si-4:	C(C[5,6]C[5,6]2O[5])(CSi)	C[5,6](C[5,6]C[5]2C[6])(C[5,6]C[5,6]HO)(O[5]C[5])(CC)	C(CC[5,6])(SiC3)	C(C[5,6]C[5,6]2O[5])(CSi)	C[5,6](C[5,6]C[5]2C[6])(C[5,6]C[5,6]HO)(O[5]C[5])(CC){1|C<3>,1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C(CC[5,6])(SiC3)	175.2740	0.000	1	175.2740	0.000	1	175.2740	0.000	1	174.6910	0.680	2	176.5318	2.657	23	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5,6]	C	4:2:	4:4:2:2:	3:2:	C[5,6]-4:C-2:	C[5,5,6]-4:C[5,6]-4:C-2:O-2:	C[6a]-3:C-2:	C(C[5,6]C[5,5,6]C[5,6]O)(CC[6a])	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC)(OH)	C(C[6a]C[6a]2)(CC[5,6])	C(C[5,6]C[5,5,6]C[5,6]O)(CC[6a])	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC)(OH){3|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[5,6])	176.4150	1.501	14	176.4150	2.254	14	176.4150	2.254	14	176.4150	2.254	14	176.5318	2.657	23	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:2:2:1:	3:2:	C[5]-4:C-2:	N[5]-3:S[5]-2:C-2:H-1:	C[6a]-3:C-2:	C(C[5]N[5]S[5]H)(CC[6a])	C[5](N[5]C[5]C)(S[5]C[5])(CC)(H)	C(C[6a]C[6a]2)(CC[5])	C(C[5]N[5]S[5]H)(CC[6a])	C[5](N[5]C[5]C)(S[5]C[5])(CC)(H){1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(CC[5])	176.9400	0.000	1	176.9400	0.000	1	176.9400	0.000	1	176.9400	0.000	1	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:2:2:2:	3:2:	C[5]-4:C-2:	C[5]-3:O[5]-2:C-2:O-2:	C[6a]-3:C-2:	C(C[5]C[5]O[5]O)(CC[6a])	C[5](C[5]C[5]O)(O[5]C[5])(CC)(OC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]O[5]O)(CC[6a])	C[5](C[5]C[5]O)(O[5]C[5])(CC)(OC){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[5])	176.4400	0.000	1	176.4400	0.000	1	176.4400	0.000	1	176.4400	0.000	1	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:2:4:2:	2:4:	C[5]-4:C-2:	C[5,6a]-3:O[5]-2:C-4:C-2:	C-2:C-4:	C(C[5]C[5,6a]O[5]C)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)(CC)	C(CC[5])(CH3)	C(C[5]C[5,6a]O[5]C)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)(CC){1|C<4>,1|O<1>,2|C<3>}	C(CC[5])(CH3)	176.3460	0.000	1	176.3460	0.000	1	176.3460	0.000	1	176.3460	0.000	1	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:2:1:	2:1:	C[5]-4:C-2:	C[5,6a]-3:N[5]-3:C-2:H-1:	C-2:H-1:	C(C[5]C[5,6a]N[5]H)(CH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CC)(H)	C(CC[5])(H)	C(C[5]C[5,6a]N[5]H)(CH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CC)(H){3|H<1>,4|C<3>}	C(CC[5])(H)	177.1110	0.000	1	177.1110	0.000	1	177.1110	0.000	1	177.1110	0.000	1	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:2:2:	2:1:	C[5]-4:C-2:	C[5,6a]-3:C[5,6a]-3:C-2:O-2:	C-2:H-1:	C(C[5]C[5,6a]2O)(CH)	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH)	C(CC[5])(H)	C(C[5]C[5,6a]2O)(CH)	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH){2|H<1>,4|C<3>}	C(CC[5])(H)	177.1763	0.809	8	177.1763	0.655	8	177.1763	0.655	8	177.1763	0.655	8	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:2:2:	2:3:	C[5]-4:C-2:	C[5,6a]-3:C[5]-3:C-2:O-2:	C-2:C-3:	C(C[5]C[5,6a]C[5]O)(CC)	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]N[5,6]O)(CC)(OH)	C(CC[5])(CCO)	C(C[5]C[5,6a]C[5]O)(CC)	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]N[5,6]O)(CC)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5])(CCO)	175.2070	0.000	1	175.2070	0.000	1	175.2070	0.000	1	175.2070	0.000	1	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:2:2:	2:4:	C[5]-4:C-2:	C[5,6a]-3:C[5,6a]-3:C-2:O-2:	C-2:Si-4:	C(C[5]C[5,6a]2O)(CSi)	C[5](C[5,6a]C[5,6a]C[6,6a])(C[5,6a]C[5,6a]C[6a])(CC)(OH)	C(CC[5])(SiC3)	C(C[5]C[5,6a]2O)(CSi)	C[5](C[5,6a]C[5,6a]C[6,6a])(C[5,6a]C[5,6a]C[6a])(CC)(OH){1|C<4>,1|H<1>,4|C<3>}	C(CC[5])(SiC3)	178.7360	0.000	1	178.7360	0.000	1	178.7360	0.000	1	178.7360	0.000	1	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:2:2:	3:2:	C[5]-4:C-2:	C[5,6a]-3:C[5,6a]-3:C-2:O-2:	C[6a]-3:C-2:	C(C[5]C[5,6a]2O)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH)	C(C[6a]C[6a,6a]2)(CC[5])	C(C[5]C[5,6a]2O)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH){2|H<1>,4|C<3>}	C(C[6a]C[6a,6a]2)(CC[5])	173.4115	0.359	2	173.4115	0.129	2	175.2380	4.750	4	175.5287	3.104	6	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:2:2:	3:2:	C[5]-4:C-2:	C[5,6a]-3:C[5,6a]-3:C-2:O-2:	C[6a]-3:C-2:	C(C[5]C[5,6a]2O)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH)	C(C[6a]C[6a,6a]C[6a])(CC[5])	C(C[5]C[5,6a]2O)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH){2|H<1>,4|C<3>}	C(C[6a]C[6a,6a]C[6a])(CC[5])	176.4410	0.000	1	176.4410	0.000	1	175.2380	4.750	4	175.5287	3.104	6	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:2:2:	3:2:	C[5]-4:C-2:	C[5,6a]-3:C[5,6a]-3:C-2:O-2:	C[6a]-3:C-2:	C(C[5]C[5,6a]2O)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6a]2O)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5])	177.6880	0.000	1	177.6880	0.000	1	175.2380	4.750	4	175.5287	3.104	6	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:2:2:	3:2:	C[5]-4:C-2:	C[5,6a]-3:C[5]-3:C-2:O-2:	C[6a]-3:C-2:	C(C[5]C[5,6a]C[5]O)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC)(OH)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6a]C[5]O)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5])	176.4680	0.000	1	176.4680	0.000	1	176.4680	0.000	1	175.5287	3.104	6	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:2:2:	3:2:	C[5]-4:C-2:	C[5]-3:C[5]-3:C-2:O-2:	C[6a]-3:C-2:	C(C[5]C[5]2O)(CC[6a])	C[5](C[5]N[5]C)(C[5]N[5]O)(CC)(OH)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]2O)(CC[6a])	C[5](C[5]N[5]C)(C[5]N[5]O)(CC)(OH){1|C<3>}	C(C[6a]C[6a]2)(CC[5])	175.7520	0.000	1	175.7520	0.000	1	175.7520	0.000	1	175.5287	3.104	6	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:2:2:	4:2:	C[5]-4:C-2:	C[5,6a]-3:C[5,6a]-3:C-2:O-2:	C[5]-4:C-2:	C(C[5]C[5,6a]2O)(CC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH)	C(C[5]C[5,6a]2O)(CC[5])	C(C[5]C[5,6a]2O)(CC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH){2|H<1>,4|C<3>}	C(C[5]C[5,6a]2O)(CC[5])	175.9178	2.288	39	175.9178	5.233	39	175.6984	6.294	41	175.6984	6.294	41	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:2:2:	4:2:	C[5]-4:C-2:	C[5,6a]-3:C[5,6a]-3:C-2:O-2:	C[5]-4:C-2:	C(C[5]C[5,6a]2O)(CC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH)	C(C[5]C[5]2Fe)(CC[5])	C(C[5]C[5,6a]2O)(CC[5])	C[5](C[5,6a]C[5,6a]C[6a])2(CC)(OH){2|H<1>,4|C<3>}	C(C[5]C[5]2Fe)(CC[5])	171.4195	3.798	2	171.4195	14.424	2	175.6984	6.294	41	175.6984	6.294	41	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:3:2:	3:2:	C[5]-4:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:C-2:	C-3:C-2:	C(C[5]C[5,6a]2C)(CC)	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)(CC)	C(CC[6a]O)(CC[5])	C(C[5]C[5,6a]2C)(CC)	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)(CC){2|H<1>,4|C<3>}	C(CC[6a]O)(CC[5])	176.6505	0.216	2	176.6505	0.047	2	176.6505	0.047	2	175.9906	4.941	7	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:3:2:	3:2:	C[5]-4:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5,6a]2C)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6a]2C)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]C)(CC){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5])	177.5830	0.000	1	177.5830	0.000	1	177.5830	0.000	1	175.9906	4.941	7	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:3:2:	3:2:	C[5]-4:C-2:	C[5,6a]-3:C[5,6a]-3:C[5a]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5,6a]2C[5a])(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])2(C[5a]C[5a,6a]C[5a])(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6a]2C[5a])(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])2(C[5a]C[5a,6a]C[5a])(CC){1|N<3>,2|H<1>,7|C<3>}	C(C[6a]C[6a]2)(CC[5])	172.4000	0.000	1	172.4000	0.000	1	172.4000	0.000	1	175.9906	4.941	7	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:3:2:	3:2:	C[5]-4:C-2:	C[5,6a]-3:C[5]-3:N-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5,6a]C[5]N)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6a]C[5]N)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)(CC){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5])	175.7800	0.000	1	175.7800	0.000	1	175.7800	0.000	1	175.9906	4.941	7	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:3:2:	3:2:	C[5]-4:C-2:	C[5,6a]-3:C[6a]-3:C[5]-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5,6a]C[6a]C[5])(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6a]C[6a]C[5])(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(CC){1|C<4>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5])	178.9710	0.000	1	178.9710	0.000	1	178.9710	0.000	1	175.9906	4.941	7	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:3:2:	3:2:	C[5]-4:C-2:	C[5,6a]-3:N[5]-3:C-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5,6a]N[5]C)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CNO)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6a]N[5]C)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CNO)(CC){1|H<1>,2|C<3>,2|O<1>}	C(C[6a]C[6a]2)(CC[5])	173.8990	0.000	1	173.8990	0.000	1	173.8990	0.000	1	175.9906	4.941	7	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:3:4:2:	3:2:	C[5]-4:C-2:	C[5,6a]-3:C[5]-3:C-4:C-2:	C[6a]-3:C-2:	C(C[5]C[5,6a]C[5]C)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6a]C[5]C)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CC){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5])	176.0470	0.000	1	176.0470	0.000	1	176.0470	0.000	1	176.0470	0.000	1	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:4:2:1:	2:1:	C[5]-4:C-2:	C[5,6a]-3:C[5]-4:C-2:H-1:	C-2:H-1:	C(C[5]C[5,6a]C[5]H)(CH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC)(H)	C(CC[5])(H)	C(C[5]C[5,6a]C[5]H)(CH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC)(H){1|H<1>,1|O<2>,3|C<3>}	C(CC[5])(H)	179.6620	0.000	1	179.6620	0.000	1	179.6485	0.000	2	178.6797	2.816	3	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:4:2:1:	2:1:	C[5]-4:C-2:	C[5,6a]-3:C[5]-4:C-2:H-1:	C-2:H-1:	C(C[5]C[5,6a]C[5]H)(CH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC)(H)	C(CC[5])(H)	C(C[5]C[5,6a]C[5]H)(CH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC)(H){1|H<1>,1|S<4>,2|C<3>}	C(CC[5])(H)	179.6350	0.000	1	179.6350	0.000	1	179.6485	0.000	2	178.6797	2.816	3	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:4:2:1:	2:1:	C[5]-4:C-2:	N[5,6]-3:C[5]-4:C-2:H-1:	C-2:H-1:	C(C[5]N[5,6]C[5]H)(CH)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC)(H)	C(CC[5])(H)	C(C[5]N[5,6]C[5]H)(CH)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC)(H){1|O<2>,2|C<4>,4|H<1>}	C(CC[5])(H)	176.7420	0.000	1	176.7420	0.000	1	176.7420	0.000	1	178.6797	2.816	3	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:4:2:1:	3:2:	C[5]-4:C-2:	C[5,6a]-3:C[5]-4:C-2:H-1:	C[6a]-3:C-2:	C(C[5]C[5,6a]C[5]H)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CC)(H)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6a]C[5]H)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CC)(H){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5])	175.9310	0.000	1	175.9310	0.000	1	175.9310	0.000	1	175.9310	0.000	1	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:4:2:2:	3:2:	C[5]-4:C-2:	C[5]-3:C-4:N[5]-2:C-2:	C[6a]-3:C-2:	C(C[5]C[5]N[5]C)(CC[6a])	C[5](C[5]S[5]O)(CC[6a]HH)(N[5]C[5])(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]N[5]C)(CC[6a])	C[5](C[5]S[5]O)(CC[6a]HH)(N[5]C[5])(CC){1|C<3>}	C(C[6a]C[6a]2)(CC[5])	177.4380	0.000	1	177.4380	0.000	1	177.4380	0.000	1	177.9920	0.284	3	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:4:2:2:	3:2:	C[5]-4:C-2:	C[6a]-3:C[5]-4:O[5]-2:C-2:	C[6a]-3:C-2:	C(C[5]C[6a]C[5]O[5])(CC[6a])	C[5](C[6a]C[6a]2)(C[5]C[5]FH)(O[5]C[5])(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[6a]C[5]O[5])(CC[6a])	C[5](C[6a]C[6a]2)(C[5]C[5]FH)(O[5]C[5])(CC){2|C<3>,6|H<1>}	C(C[6a]C[6a]2)(CC[5])	178.0370	0.000	1	178.0370	0.000	1	178.2690	0.108	2	177.9920	0.284	3	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:4:2:2:	3:2:	C[5]-4:C-2:	C[6a]-3:C[5]-4:O[5]-2:C-2:	C[6a]-3:C-2:	C(C[5]C[6a]C[5]O[5])(CC[6a])	C[5](C[6a]C[6a]2)(C[5]C[5]HI)(O[5]C[5])(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[6a]C[5]O[5])(CC[6a])	C[5](C[6a]C[6a]2)(C[5]C[5]HI)(O[5]C[5])(CC){2|C<3>,6|H<1>}	C(C[6a]C[6a]2)(CC[5])	178.5010	0.000	1	178.5010	0.000	1	178.2690	0.108	2	177.9920	0.284	3	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	3:4:2:2:	4:2:	C[5]-4:C-2:	C[6a]-3:C[5]-4:O[5]-2:C-2:	C[5]-4:C-2:	C(C[5]C[6a]C[5]O[5])(CC[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CC)	C(C[5]C[5]2Fe)(CC[5])	C(C[5]C[6a]C[5]O[5])(CC[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CC){2|C<3>,6|H<1>}	C(C[5]C[5]2Fe)(CC[5])	174.8330	0.000	1	174.8330	0.000	1	174.8330	0.000	1	174.8330	0.000	1	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:2:2:1:	2:1:	C[5]-4:C-2:	C[5,5]-4:O[5]-2:C-2:H-1:	C-2:H-1:	C(C[5]C[5,5]O[5]H)(CH)	C[5](C[5,5]C[5,5]N[5]H)(O[5]C[5])(CC)(H)	C(CC[5])(H)	C(C[5]C[5,5]O[5]H)(CH)	C[5](C[5,5]C[5,5]N[5]H)(O[5]C[5])(CC)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(CC[5])(H)	178.0020	0.000	1	178.0020	0.000	1	178.0020	0.000	1	176.5665	1.188	4	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:2:2:1:	2:1:	C[5]-4:C-2:	C[5]-4:O[5]-2:C-2:H-1:	C-2:H-1:	C(C[5]C[5]O[5]H)(CH)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC)(H)	C(CC[5])(H)	C(C[5]C[5]O[5]H)(CH)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC)(H){1|H<1>,3|C<4>}	C(CC[5])(H)	176.1290	0.000	1	176.1290	0.000	1	176.0880	0.408	3	176.5665	1.188	4	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:2:2:1:	2:1:	C[5]-4:C-2:	C[5]-4:O[5]-2:C-2:H-1:	C-2:H-1:	C(C[5]C[5]O[5]H)(CH)	C[5](C[5]O[5]CC)(O[5]C[5])(CC)(H)	C(CC[5])(H)	C(C[5]C[5]O[5]H)(CH)	C[5](C[5]O[5]CC)(O[5]C[5])(CC)(H){1|O<1>}	C(CC[5])(H)	175.4300	0.000	1	175.4300	0.000	1	176.0880	0.408	3	176.5665	1.188	4	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:2:2:1:	2:1:	C[5]-4:C-2:	C[5]-4:O[5]-2:C-2:H-1:	C-2:H-1:	C(C[5]C[5]O[5]H)(CH)	C[5](C[5]O[5]CH)(O[5]C[5])(CC)(H)	C(CC[5])(H)	C(C[5]C[5]O[5]H)(CH)	C[5](C[5]O[5]CH)(O[5]C[5])(CC)(H){2|C<4>}	C(CC[5])(H)	176.7050	0.000	1	176.7050	0.000	1	176.0880	0.408	3	176.5665	1.188	4	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:2:2:1:	2:4:	C[5]-4:C-2:	C[5]-4:O[5]-2:C-2:H-1:	C-2:C-4:	C(C[5]C[5]O[5]H)(CC)	C[5](C[5]C[5]HH)(O[5]C[5])(CC)(H)	C(CC[5])(CCHH)	C(C[5]C[5]O[5]H)(CC)	C[5](C[5]C[5]HH)(O[5]C[5])(CC)(H){1|C<4>,3|H<1>}	C(CC[5])(CCHH)	177.2980	0.000	1	177.2980	0.000	1	177.4950	0.078	2	177.4950	0.078	2	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:2:2:1:	2:4:	C[5]-4:C-2:	C[5]-4:O[5]-2:C-2:H-1:	C-2:C-4:	C(C[5]C[5]O[5]H)(CC)	C[5](C[5]O[5]CH)(O[5]C[5])(CC)(H)	C(CC[5])(CHHO)	C(C[5]C[5]O[5]H)(CC)	C[5](C[5]O[5]CH)(O[5]C[5])(CC)(H){2|C<4>}	C(CC[5])(CHHO)	177.6920	0.000	1	177.6920	0.000	1	177.4950	0.078	2	177.4950	0.078	2	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:2:2:1:	4:2:	C[5]-4:C-2:	C[5]-4:O[5]-2:C-2:H-1:	C-4:C-2:	C(C[5]C[5]O[5]H)(CC)	C[5](C[5]O[5]CH)(O[5]C[5])(CC)(H)	C(CC[5]HH)(CC[5])	C(C[5]C[5]O[5]H)(CC)	C[5](C[5]O[5]CH)(O[5]C[5])(CC)(H){1|S<1>}	C(CC[5]HH)(CC[5])	168.5925	1.276	2	168.5925	1.629	2	168.5925	1.629	2	168.5925	1.629	2	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:2:2:2:	2:1:	C[5]-4:C-2:	C[5,6]-4:O[5]-2:C-2:C-2:	C-2:H-1:	C(C[5]C[5,6]O[5]C)(CH)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CC)2	C(CC[5])(H)	C(C[5]C[5,6]O[5]C)(CH)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CC)2{3|C<4>,4|H<1>}	C(CC[5])(H)	178.4357	0.765	4	178.4357	0.586	4	178.4357	0.586	4	178.4357	0.586	4	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:2:4:2:	3:2:	C[5]-4:C-2:	C[5]-4:O[5]-2:C-4:C-2:	C[5]-3:C-2:	C(C[5]C[5]O[5]C)(CC[5])	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(CC)	C(C[5]C[5,5]C[5])(CC[5])	C(C[5]C[5]O[5]C)(CC[5])	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(CC){1|C<3>,1|H<1>}	C(C[5]C[5,5]C[5])(CC[5])	163.1300	0.000	1	163.1300	0.000	1	163.1300	0.000	1	168.4250	21.384	3	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:2:4:2:	3:2:	C[5]-4:C-2:	P[5]-4:O[5]-2:C-4:C-2:	C[6a]-3:C-2:	C(C[5]O[5]P[5]C)(CC[6a])	C[5](P[5]C[6a]C[5]H)(O[5]B[5])(CC3)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]O[5]P[5]C)(CC[6a])	C[5](P[5]C[6a]C[5]H)(O[5]B[5])(CC3)(CC){5|C<3>}	C(C[6a]C[6a]2)(CC[5])	171.0725	0.844	2	171.0725	0.712	2	171.0725	0.712	2	168.4250	21.384	3	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:3:2:1:	2:1:	C[5]-4:C-2:	C[5]-4:N[5]-3:C-2:H-1:	C-2:H-1:	C(C[5]C[5]N[5]H)(CH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC)(H)	C(CC[5])(H)	C(C[5]C[5]N[5]H)(CH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC)(H){2|C<4>,2|H<1>}	C(CC[5])(H)	175.6350	0.000	1	175.6350	0.000	1	175.6350	0.000	1	175.6350	0.000	1	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:3:2:1:	3:2:	C[5]-4:C-2:	C[5,5]-4:C[5,6a]-3:C-2:H-1:	C[6a]-3:C-2:	C(C[5]C[5,6a]C[5,5]H)(CC[6a])	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC)(H)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6a]C[5,5]H)(CC[6a])	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC)(H){1|H<1>,5|C<3>}	C(C[6a]C[6a]2)(CC[5])	173.3050	0.003	2	173.3050	0.000	2	173.3050	0.000	2	173.3050	0.000	2	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:3:2:2:	2:1:	C[5]-4:C-2:	C[5,6]-4:C[5]-3:C-2:O-2:	C-2:H-1:	C(C[5]C[5,6]C[5]O)(CH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CC)(OH)	C(CC[5])(H)	C(C[5]C[5,6]C[5]O)(CH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CC)(OH){2|C<4>,5|H<1>}	C(CC[5])(H)	176.6730	0.000	1	176.6730	0.000	1	176.6730	0.000	1	176.1047	9.463	3	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:3:2:2:	2:1:	C[5]-4:C-2:	C[5]-4:C[5]-3:C-2:O-2:	C-2:H-1:	C(C[5]C[5]2O)(CH)	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC)(OC)	C(CC[5])(H)	C(C[5]C[5]2O)(CH)	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC)(OC){2|H<1>}	C(CC[5])(H)	172.7840	0.000	1	172.7840	0.000	1	175.8205	18.441	2	176.1047	9.463	3	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:3:2:2:	2:1:	C[5]-4:C-2:	C[5]-4:C[5]-3:C-2:O-2:	C-2:H-1:	C(C[5]C[5]2O)(CH)	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC)(OH)	C(CC[5])(H)	C(C[5]C[5]2O)(CH)	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC)(OH){2|H<1>}	C(CC[5])(H)	178.8570	0.000	1	178.8570	0.000	1	175.8205	18.441	2	176.1047	9.463	3	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:3:2:2:	2:3:	C[5]-4:C-2:	C[5,5]-4:C[5]-3:C-2:O-2:	C-2:C-3:	C(C[5]C[5,5]C[5]O)(CC)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]C)(CC)(OH)	C(CC[5])(COO)	C(C[5]C[5,5]C[5]O)(CC)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]C)(CC)(OH){1|C<3>,3|C<4>,5|H<1>}	C(CC[5])(COO)	173.7270	0.000	1	173.7270	0.000	1	173.7270	0.000	1	173.7270	0.000	1	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:3:2:2:	3:2:	C[5]-4:C-2:	C[5,6]-4:C[5]-3:C-2:O-2:	C[6a]-3:C-2:	C(C[5]C[5,6]C[5]O)(CC[6a])	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CC)(OH)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6]C[5]O)(CC[6a])	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CC)(OH){2|C<4>,5|H<1>}	C(C[6a]C[6a]2)(CC[5])	174.1320	0.000	1	174.1320	0.000	1	174.1320	0.000	1	174.1320	0.000	1	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:3:4:2:	2:4:	C[5]-4:C-2:	C[5]-4:C[5]-3:C-4:C-2:	C-2:Si-4:	C(C[5]C[5]2C)(CSi)	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(CC)	C(CC[5])(SiC3)	C(C[5]C[5]2C)(CSi)	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(CC){1|C<4>,1|H<1>}	C(CC[5])(SiC3)	178.2900	0.000	1	178.2900	0.000	1	178.2900	0.000	1	178.2900	0.000	1	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:4:2:1:	3:2:	C[5]-4:C-2:	C[5,6]-4:C[5]-4:C-2:O-1:	C[6a]-3:C-2:	C(C[5]C[5,6]C[5]O)(CC[6a])	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(O)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6]C[5]O)(CC[6a])	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(O){2|C<4>,5|H<1>}	C(C[6a]C[6a]2)(CC[5])	177.3265	0.093	2	177.3265	0.009	2	177.3265	0.009	2	177.3265	0.009	2	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:4:2:2:	2:1:	C[5]-4:C-2:	C[3,5]-4:C[5]-4:C-2:O-2:	C-2:H-1:	C(C[5]C[3,5]C[5]O)(CH)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]HO)(CC)(OH)	C(CC[5])(H)	C(C[5]C[3,5]C[5]O)(CH)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]HO)(CC)(OH){1|N<3>,4|H<1>}	C(CC[5])(H)	177.9560	0.000	1	177.9560	0.000	1	177.9560	0.000	1	177.2095	0.929	27	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:4:2:2:	2:1:	C[5]-4:C-2:	C[5,6]-4:C[5]-4:C-2:O-2:	C-2:H-1:	C(C[5]C[5,6]C[5]O)(CH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OC)	C(CC[5])(H)	C(C[5]C[5,6]C[5]O)(CH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OC){2|C<4>,5|H<1>}	C(CC[5])(H)	177.6095	0.315	2	177.6095	0.099	2	177.2430	0.946	24	177.2095	0.929	27	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:4:2:2:	2:1:	C[5]-4:C-2:	C[5,6]-4:C[5]-4:C-2:O-2:	C-2:H-1:	C(C[5]C[5,6]C[5]O)(CH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH)	C(CC[5])(H)	C(C[5]C[5,6]C[5]O)(CH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){1|C<3>,1|C<4>,5|H<1>}	C(CC[5])(H)	178.3620	0.000	1	177.2097	1.017	22	177.2430	0.946	24	177.2095	0.929	27	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:4:2:2:	2:1:	C[5]-4:C-2:	C[5,6]-4:C[5]-4:C-2:O-2:	C-2:H-1:	C(C[5]C[5,6]C[5]O)(CH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH)	C(CC[5])(H)	C(C[5]C[5,6]C[5]O)(CH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>}	C(CC[5])(H)	177.1548	0.999	21	177.2097	1.017	22	177.2430	0.946	24	177.2095	0.929	27	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:4:2:2:	2:1:	C[5]-4:C-2:	C[5]-4:C[5]-4:C-2:O-2:	C-2:H-1:	C(C[5]C[5]2O)(CH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC)(OH)	C(CC[5])(H)	C(C[5]C[5]2O)(CH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC)(OH){1|C<3>,1|C<4>,1|H<1>}	C(CC[5])(H)	176.9860	0.000	1	176.9860	0.000	1	176.4340	0.609	2	177.2095	0.929	27	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:4:2:2:	2:1:	C[5]-4:C-2:	C[5]-4:C[5]-4:C-2:O-2:	C-2:H-1:	C(C[5]C[5]2O)(CH)	C[5](C[5]C[5]HO)(C[5]S[5]CH)(CC)(OH)	C(CC[5])(H)	C(C[5]C[5]2O)(CH)	C[5](C[5]C[5]HO)(C[5]S[5]CH)(CC)(OH){1|H<1>,1|N<3>}	C(CC[5])(H)	175.8820	0.000	1	175.8820	0.000	1	176.4340	0.609	2	177.2095	0.929	27	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:4:2:2:	2:2:	C[5]-4:C-2:	C[5,6]-4:C[5]-4:C-2:O-2:	C-2:C-2:	C(C[5]C[5,6]C[5]O)(CC)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH)	C(CC[5])(CC)	C(C[5]C[5,6]C[5]O)(CC)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>}	C(CC[5])(CC)	175.9890	0.817	2	175.9890	0.668	2	175.9890	0.668	2	177.0148	1.973	29	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:4:2:2:	2:2:	C[5]-4:C-2:	C[5]-4:C[5]-4:C-2:O-2:	C-2:C-2:	C(C[5]C[5]2O)(CC)	C[5](C[5]C[5]HH)2(CC)(OH)	C(CC[5])(CC)	C(C[5]C[5]2O)(CC)	C[5](C[5]C[5]HH)2(CC)(OH){4|H<1>}	C(CC[5])(CC)	177.0907	1.419	27	177.0907	2.012	27	177.0907	2.012	27	177.0148	1.973	29	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:4:2:2:	2:4:	C[5]-4:C-2:	C[5,6]-4:C[5]-4:C-2:O-2:	C-2:C-4:	C(C[5]C[5,6]C[5]O)(CC)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH)	C(CC[5])(CH3)	C(C[5]C[5,6]C[5]O)(CC)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){1|C<3>,1|C<4>,5|H<1>}	C(CC[5])(CH3)	176.5820	0.000	1	176.1115	0.443	2	176.1115	0.443	2	176.1115	0.443	2	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:4:2:2:	2:4:	C[5]-4:C-2:	C[5,6]-4:C[5]-4:C-2:O-2:	C-2:C-4:	C(C[5]C[5,6]C[5]O)(CC)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH)	C(CC[5])(CH3)	C(C[5]C[5,6]C[5]O)(CC)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>}	C(CC[5])(CH3)	175.6410	0.000	1	176.1115	0.443	2	176.1115	0.443	2	176.1115	0.443	2	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:4:2:2:	3:2:	C[5]-4:C-2:	C[5,6]-4:C[5]-4:C-2:O-2:	C[6a]-3:C-2:	C(C[5]C[5,6]C[5]O)(CC[6a])	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6]C[5]O)(CC[6a])	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OC){2|C<4>,5|H<1>}	C(C[6a]C[6a]2)(CC[5])	178.1020	0.000	1	178.1020	0.000	1	176.8152	3.482	26	176.8152	3.482	26	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:4:2:2:	3:2:	C[5]-4:C-2:	C[5,6]-4:C[5]-4:C-2:O-2:	C[6a]-3:C-2:	C(C[5]C[5,6]C[5]O)(CC[6a])	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6]C[5]O)(CC[6a])	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>}	C(C[6a]C[6a]2)(CC[5])	176.7638	1.885	25	176.7638	3.555	25	176.8152	3.482	26	176.8152	3.482	26	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:4:2:2:	4:2:	C[5]-4:C-2:	C[5,6]-4:C[5]-4:C-2:O-2:	C[5]-4:C-2:	C(C[5]C[5,6]C[5]O)(CC[5])	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH)	C(C[5]C[5]2Fe)(CC[5])	C(C[5]C[5,6]C[5]O)(CC[5])	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>}	C(C[5]C[5]2Fe)(CC[5])	174.7657	3.671	3	174.7657	13.478	3	174.7657	13.478	3	174.7657	13.478	3	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:4:3:2:	3:2:	C[5]-4:C-2:	C[5]-4:C[5]-4:C-3:C-2:	C[6a]-3:C-2:	C(C[5]C[5]2C)(CC[6a])	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHO)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5]2C)(CC[6a])	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CHO)(CC){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5])	176.3290	0.000	1	176.3290	0.000	1	176.3290	0.000	1	176.3290	0.000	1	176.3355	5.472	192	176.3749	5.087	220
983	474	983	0:SP1_SP1_SP3	C	C[5]	C	4:2:	4:4:4:2:	3:2:	C[5]-4:C-2:	C[5,6]-4:C[5]-4:C-4:C-2:	C[6a]-3:C-2:	C(C[5]C[5,6]C[5]C)(CC[6a])	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(CC)	C(C[6a]C[6a]2)(CC[5])	C(C[5]C[5,6]C[5]C)(CC[6a])	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(CC){2|C<4>,5|H<1>}	C(C[6a]C[6a]2)(CC[5])	175.7110	0.000	1	175.7110	0.000	1	175.7110	0.000	1	175.7110	0.000	1	176.3355	5.472	192	176.3749	5.087	220
983	478	876	0:SP1_SP-NON_SP3	C	C[3x4]	H	4:2:	4:4:2:2:	2:3:	C[3x4]-4:H-2:	C[4,4,6,6]-4:C[4,4,6]-4:H[4,4]-2:C-2:	C-2:C-3:	C(C[3x4]C[4,4,6,6]C[4,4,6]H[4,4])(HC)	C[3x4](C[4,4,6,6]C[3x4,6]C[3x6]C[6,6])(C[4,4,6]C[3x4,6]C[6]2)(H[4,4]C[3x4,6])(CH)	H(CC[3x4])(CC[6]H)	C(C[3x4]C[4,4,6,6]C[4,4,6]H[4,4])(HC)	C[3x4](C[4,4,6,6]C[3x4,6]C[3x6]C[6,6])(C[4,4,6]C[3x4,6]C[6]2)(H[4,4]C[3x4,6])(CH){1|H<2>,2|C<4>,2|H<1>,4|C<3>}	H(CC[3x4])(CC[6]H)	135.7370	0.000	1	135.7370	0.000	1	135.7370	0.000	1	135.7370	0.000	1	135.7370	0.000	1	135.7370	0.000	1
983	478	901	0:SP1_SP1_SP3	C	C[3x4,6]	N	4:1:	4:4:4:2:	2:	C[3x4,6]-4:N-1:	C[4,4,4x6]-4:C[4,4,4x6]-4:C[3x4,6]-4:C-2:	C-2:	C(C[3x4,6]C[4,4,4x6]2C[3x4,6])(N)	C[3x4,6](C[4,4,4x6]C[4,4,4x6]C[4,4x6]C)(C[4,4,4x6]C[4,4,4x6]C[4,4x6]H)(C[3x4,6]C[4,4,4x6]2H)(CN)	N(CC[3x4,6])	C(C[3x4,6]C[4,4,4x6]2C[3x4,6])(N)	C[3x4,6](C[4,4,4x6]C[4,4,4x6]C[4,4x6]C)(C[4,4,4x6]C[4,4,4x6]C[4,4x6]H)(C[3x4,6]C[4,4,4x6]2H)(CN){1|C<3>,2|C<4>,2|H<1>}	N(CC[3x4,6])	179.4190	0.000	1	179.4190	0.000	1	179.4190	0.000	1	179.4190	0.000	1	179.4190	0.000	1	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4,4,4x6]	N	4:1:	4:4:4:2:	2:	C[4,4,4x6]-4:N-1:	C[3x4,6]-4:C[4,4,4x6]-4:C[4,4x6]-4:C-2:	C-2:	C(C[4,4,4x6]C[4,4,4x6]C[3x4,6]C[4,4x6])(N)	C[4,4,4x6](C[3x4,6]C[4,4,4x6]C[3x4,6]C)(C[4,4,4x6]C[3x4,6]C[4,4x6]H)(C[4,4x6]C[4,4,4x6]C[6,6]H)(CN)	N(CC[4,4,4x6])	C(C[4,4,4x6]C[4,4,4x6]C[3x4,6]C[4,4x6])(N)	C[4,4,4x6](C[3x4,6]C[4,4,4x6]C[3x4,6]C)(C[4,4,4x6]C[3x4,6]C[4,4x6]H)(C[4,4x6]C[4,4,4x6]C[6,6]H)(CN){1|C<3>,2|C<4>,3|H<1>}	N(CC[4,4,4x6])	178.3080	0.000	1	178.3080	0.000	1	178.3080	0.000	1	178.3080	0.000	1	178.3080	0.000	1	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4,4,6]	N	4:1:	4:4:4:2:	2:	C[4,4,6]-4:N-1:	C[4,4,5]-4:C[4,4,6]-4:C[4,6]-4:C-2:	C-2:	C(C[4,4,6]C[4,4,5]C[4,4,6]C[4,6])(N)	C[4,4,6](C[4,4,5]C[4,4,5]C[4,5]C)(C[4,4,6]C[4,4,5]C[4,6]H)(C[4,6]C[6,6a]C[4,5]H)(CN)	N(CC[4,4,6])	C(C[4,4,6]C[4,4,5]C[4,4,6]C[4,6])(N)	C[4,4,6](C[4,4,5]C[4,4,5]C[4,5]C)(C[4,4,6]C[4,4,5]C[4,6]H)(C[4,6]C[6,6a]C[4,5]H)(CN){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N(CC[4,4,6])	178.5560	0.000	1	178.5560	0.000	1	178.5560	0.000	1	178.2563	0.364	4	178.2563	0.364	4	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4,4,6]	N	4:1:	4:4:4:2:	2:	C[4,4,6]-4:N-1:	C[4,4,6]-4:C[4,4,6]-4:C[4,6]-4:C-2:	C-2:	C(C[4,4,6]C[4,4,6]2C[4,6])(N)	C[4,4,6](C[4,4,6]C[4,4,6]C[4,6]H)2(C[4,6]C[6,6a]C[4,6]H)(CN)	N(CC[4,4,6])	C(C[4,4,6]C[4,4,6]2C[4,6])(N)	C[4,4,6](C[4,4,6]C[4,4,6]C[4,6]H)2(C[4,6]C[6,6a]C[4,6]H)(CN){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	N(CC[4,4,6])	177.9475	0.842	2	178.1563	0.485	3	178.1563	0.485	3	178.2563	0.364	4	178.2563	0.364	4	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4,4,6]	N	4:1:	4:4:4:2:	2:	C[4,4,6]-4:N-1:	C[4,4,6]-4:C[4,4,6]-4:C[4,6]-4:C-2:	C-2:	C(C[4,4,6]C[4,4,6]2C[4,6])(N)	C[4,4,6](C[4,4,6]C[4,4,6]C[4,6]H)2(C[4,6]C[6,6a]C[4,6]H)(CN)	N(CC[4,4,6])	C(C[4,4,6]C[4,4,6]2C[4,6])(N)	C[4,4,6](C[4,4,6]C[4,4,6]C[4,6]H)2(C[4,6]C[6,6a]C[4,6]H)(CN){1|C<4>,3|C<3>,3|H<1>}	N(CC[4,4,6])	178.5740	0.000	1	178.1563	0.485	3	178.1563	0.485	3	178.2563	0.364	4	178.2563	0.364	4	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4,5]	N	4:1:	4:3:3:2:	2:	C[4,5]-4:N-1:	C[4,5,5]-4:C[4]-3:C[5]-3:C-2:	C-2:	C(C[4,5]C[4,5,5]C[4]C[5])(N)	C[4,5](C[4,5,5]C[5,5]C[4]C[5])(C[4]C[6a]C[4])(C[5]C[6a]C[5])(CN)	N(CC[4,5])	C(C[4,5]C[4,5,5]C[4]C[5])(N)	C[4,5](C[4,5,5]C[5,5]C[4]C[5])(C[4]C[6a]C[4])(C[5]C[6a]C[5])(CN){1|H<1>,3|C<2>,7|C<3>}	N(CC[4,5])	178.8480	0.000	1	178.8480	0.000	1	178.8480	0.000	1	178.8480	0.000	1	178.7520	0.018	2	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4,5]	N	4:1:	4:4:2:1:	2:	C[4,5]-4:N-1:	C[4,5,5,6]-4:C[4,5,5]-4:C-2:H-1:	C-2:	C(C[4,5]C[4,5,5,6]C[4,5,5]H)(N)	C[4,5](C[4,5,5,6]C[4,5,6]C[5,5]C[6])(C[4,5,5]C[4,5,6]C[5,5]H)(CN)(H)	N(CC[4,5])	C(C[4,5]C[4,5,5,6]C[4,5,5]H)(N)	C[4,5](C[4,5,5,6]C[4,5,6]C[5,5]C[6])(C[4,5,5]C[4,5,6]C[5,5]H)(CN)(H){1|O<1>,2|C<4>,5|H<1>}	N(CC[4,5])	178.6560	0.000	1	178.6560	0.000	1	178.6560	0.000	1	178.6560	0.000	1	178.7520	0.018	2	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4,6,6]	N	4:1:	4:4:4:2:	2:	C[4,6,6]-4:N-1:	C[4,6,6]-4:C[4,6,6]-4:C[3x6]-4:C-2:	C-2:	C(C[4,6,6]C[4,6,6]2C[3x6])(N)	C[4,6,6](C[4,6,6]C[4,6,6]C[3x6]C)(C[4,6,6]C[4,6,6]C[3x6]H)(C[3x6]C[6,6,6a]2H)(CN)	N(CC[4,6,6])	C(C[4,6,6]C[4,6,6]2C[3x6])(N)	C[4,6,6](C[4,6,6]C[4,6,6]C[3x6]C)(C[4,6,6]C[4,6,6]C[3x6]H)(C[3x6]C[6,6,6a]2H)(CN){1|C<4>,3|H<1>,6|C<3>}	N(CC[4,6,6])	174.3940	1.567	2	174.3940	2.455	2	174.3940	2.455	2	174.3940	2.455	2	174.3940	2.455	2	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4,6]	N	4:1:	4:3:4:2:	2:	C[4,6]-4:N-1:	C[4,6]-4:C[6,6a]-3:C[4,5]-4:C-2:	C-2:	C(C[4,6]C[6,6a]C[4,5]C[4,6])(N)	C[4,6](C[4,6]C[6,6a]C[4,5]H)(C[6,6a]C[6,6a]C[6a])(C[4,5]C[4,5]C[5]H)(CN)	N(CC[4,6])	C(C[4,6]C[6,6a]C[4,5]C[4,6])(N)	C[4,6](C[4,6]C[6,6a]C[4,5]H)(C[6,6a]C[6,6a]C[6a])(C[4,5]C[4,5]C[5]H)(CN){1|O<2>,3|H<1>,5|C<3>}	N(CC[4,6])	174.5350	3.046	2	174.5350	9.279	2	174.5350	9.279	2	174.5350	9.279	2	176.1033	6.572	4	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4,6]	N	4:1:	4:4:3:2:	2:	C[4,6]-4:N-1:	C[5,6]-4:C[4,6]-4:C[4]-3:C-2:	C-2:	C(C[4,6]C[4,6]C[5,6]C[4])(N)	C[4,6](C[5,6]C[5,6]O[5]H)(C[4,6]C[4]N[6]C)(C[4]C[4]H)(CN)	N(CC[4,6])	C(C[4,6]C[4,6]C[5,6]C[4])(N)	C[4,6](C[5,6]C[5,6]O[5]H)(C[4,6]C[4]N[6]C)(C[4]C[4]H)(CN){2|H<1>,3|C<3>}	N(CC[4,6])	177.6715	0.774	2	177.6715	0.600	2	177.6715	0.600	2	177.6715	0.600	2	176.1033	6.572	4	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4]	N	4:1:	3:4:2:1:	2:	C[4]-4:N-1:	N[4]-3:C[4]-4:C-2:H-1:	C-2:	C(C[4]C[4]N[4]H)(N)	C[4](N[4]C[6a]C[4])(C[4]C[4]HH)(CN)(H)	N(CC[4])	C(C[4]C[4]N[4]H)(N)	C[4](N[4]C[6a]C[4])(C[4]C[4]HH)(CN)(H){1|H<1>,3|C<3>}	N(CC[4])	177.6320	0.000	1	177.6320	0.000	1	177.6320	0.000	1	177.6320	0.000	1	178.2339	0.958	45	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4]	N	4:1:	3:4:3:2:	2:	C[4]-4:N-1:	C[6a]-3:S[4]-4:C[4]-3:C-2:	C-2:	C(C[4]C[6a]C[4]S[4])(N)	C[4](C[6a]C[6a]2)(S[4]N[4]OO)(C[4]N[4]N)(CN)	N(CC[4])	C(C[4]C[6a]C[4]S[4])(N)	C[4](C[6a]C[6a]2)(S[4]N[4]OO)(C[4]N[4]N)(CN){2|C<3>,2|H<1>}	N(CC[4])	179.0121	0.386	15	179.0121	0.149	15	179.0121	0.149	15	179.0121	0.149	15	178.2339	0.958	45	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4]	N	4:1:	3:4:4:2:	2:	C[4]-4:N-1:	C[4,6a]-3:C[4]-4:C-4:C-2:	C-2:	C(C[4]C[4,6a]C[4]C)(N)	C[4](C[4,6a]C[4,6a]C[6a])(C[4]C[4,6a]HH)(CH3)(CN)	N(CC[4])	C(C[4]C[4,6a]C[4]C)(N)	C[4](C[4,6a]C[4,6a]C[6a])(C[4]C[4,6a]HH)(CH3)(CN){1|O<2>,2|C<3>}	N(CC[4])	179.1450	0.000	1	179.1450	0.000	1	179.1450	0.000	1	179.1450	0.000	1	178.2339	0.958	45	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4]	N	4:1:	4:3:2:1:	2:	C[4]-4:N-1:	C[4]-4:N[4]-3:C-2:H-1:	C-2:	C(C[4]C[4]N[4]H)(N)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(CN)(H)	N(CC[4])	C(C[4]C[4]N[4]H)(N)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(CN)(H){1|C<4>,1|H<1>,2|C<3>}	N(CC[4])	177.8135	0.880	4	177.8135	0.775	4	177.7356	0.612	5	177.7356	0.612	5	178.2339	0.958	45	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4]	N	4:1:	4:3:2:1:	2:	C[4]-4:N-1:	C[4]-4:N[4]-3:C-2:H-1:	C-2:	C(C[4]C[4]N[4]H)(N)	C[4](C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(CN)(H)	N(CC[4])	C(C[4]C[4]N[4]H)(N)	C[4](C[4]C[6a]C[4]H)(N[4]C[6a]C[4])(CN)(H){1|C<4>,1|H<1>,4|C<3>}	N(CC[4])	177.4240	0.000	1	177.4240	0.000	1	177.7356	0.612	5	177.7356	0.612	5	178.2339	0.958	45	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4]	N	4:1:	4:3:2:2:	2:	C[4]-4:N-1:	C[4]-4:C[4]-3:C-2:C-2:	C-2:	C(C[4]C[4]2C)(N)	C[4](C[4]C[6a]2C[4])(C[4]C[4]C)(CN)2	N(CC[4])	C(C[4]C[4]2C)(N)	C[4](C[4]C[6a]2C[4])(C[4]C[4]C)(CN)2{5|C<3>}	N(CC[4])	177.4305	0.826	4	177.4305	0.682	4	177.4305	0.682	4	177.4305	0.682	4	178.2339	0.958	45	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4]	N	4:1:	4:3:4:2:	2:	C[4]-4:N-1:	C[4]-4:N[4]-3:C-4:C-2:	C-2:	C(C[4]C[4]N[4]C)(N)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(CHHO)(CN)	N(CC[4])	C(C[4]C[4]N[4]C)(N)	C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(CHHO)(CN){1|C<4>,1|H<1>,2|C<3>}	N(CC[4])	178.9940	0.000	1	178.9940	0.000	1	178.9940	0.000	1	178.9940	0.000	1	178.2339	0.958	45	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4]	N	4:1:	4:4:2:1:	2:	C[4]-4:N-1:	C[4,6]-4:C[4]-4:C-2:H-1:	C-2:	C(C[4]C[4,6]C[4]H)(N)	C[4](C[4,6]C[4,5,6]C[6,6a]H)(C[4]C[4,5,6]HH)(CN)(H)	N(CC[4])	C(C[4]C[4,6]C[4]H)(N)	C[4](C[4,6]C[4,5,6]C[6,6a]H)(C[4]C[4,5,6]HH)(CN)(H){1|N<3>,1|O<2>,2|C<3>}	N(CC[4])	176.2580	0.000	1	176.2580	0.000	1	176.2580	0.000	1	176.2580	0.000	1	178.2339	0.958	45	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4]	N	4:1:	4:4:2:2:	2:	C[4]-4:N-1:	C[4,5]-4:C[4]-4:C-2:O-2:	C-2:	C(C[4]C[4,5]C[4]O)(N)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]ClH)(CN)(OH)	N(CC[4])	C(C[4]C[4,5]C[4]O)(N)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]ClH)(CN)(OH){2|C<3>,3|H<1>}	N(CC[4])	179.0510	0.000	1	179.0510	0.000	1	179.0510	0.000	1	178.1978	0.480	6	178.2339	0.958	45	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4]	N	4:1:	4:4:2:2:	2:	C[4]-4:N-1:	C[4,5]-4:C[4]-4:O-2:C-2:	C-2:	C(C[4]C[4,5]C[4]O)(N)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]HH)(OSi)(CN)	N(CC[4])	C(C[4]C[4,5]C[4]O)(N)	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]HH)(OSi)(CN){2|C<4>,3|H<1>}	N(CC[4])	178.2640	0.000	1	178.2640	0.000	1	178.2640	0.000	1	178.1978	0.480	6	178.2339	0.958	45	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4]	N	4:1:	4:4:2:2:	2:	C[4]-4:N-1:	C[4,6]-4:C[4]-4:C-2:C-2:	C-2:	C(C[4]C[4,6]C[4]C)(N)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CC)(CN)2	N(CC[4])	C(C[4]C[4,6]C[4]C)(N)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CC)(CN)2{1|C<3>,1|C<4>,3|H<1>}	N(CC[4])	177.9680	0.697	4	177.9680	0.486	4	177.9680	0.486	4	178.1978	0.480	6	178.2339	0.958	45	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4]	N	4:1:	4:4:3:2:	2:	C[4]-4:N-1:	C[4,6]-4:C[4]-4:C-3:C-2:	C-2:	C(C[4]C[4,6]C[4]C)(N)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CH)(COO)(CN)	N(CC[4])	C(C[4]C[4,6]C[4]C)(N)	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]CH)(COO)(CN){2|C<4>,3|H<1>}	N(CC[4])	178.6460	0.000	1	178.6460	0.000	1	178.6460	0.000	1	177.9751	1.365	8	178.2339	0.958	45	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4]	N	4:1:	4:4:3:2:	2:	C[4]-4:N-1:	C[4]-4:C[4]-4:C-3:C-2:	C-2:	C(C[4]C[4]2C)(N)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(CN)	N(CC[4])	C(C[4]C[4]2C)(N)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(COO)(CN){2|H<1>}	N(CC[4])	177.9820	1.311	6	177.9820	1.720	6	177.8793	1.507	7	177.9751	1.365	8	178.2339	0.958	45	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4]	N	4:1:	4:4:3:2:	2:	C[4]-4:N-1:	C[4]-4:C[4]-4:C-3:C-2:	C-2:	C(C[4]C[4]2C)(N)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(COO)(CN)	N(CC[4])	C(C[4]C[4]2C)(N)	C[4](C[4]C[4]CH)(C[4]C[4]HH)(COO)(CN){2|H<1>}	N(CC[4])	177.2630	0.000	1	177.2630	0.000	1	177.8793	1.507	7	177.9751	1.365	8	178.2339	0.958	45	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4]	N	4:1:	4:4:4:2:	2:	C[4]-4:N-1:	C[4,6]-4:C[4]-4:C-4:C-2:	C-2:	C(C[4]C[4,6]C[4]C)(N)	C[4](C[4,6]C[6,6a]C[4,6]C)(C[4]C[4,6]HH)(CH3)(CN)	N(CC[4])	C(C[4]C[4,6]C[4]C)(N)	C[4](C[4,6]C[6,6a]C[4,6]C)(C[4]C[4,6]HH)(CH3)(CN){1|C<4>,3|C<3>}	N(CC[4])	177.8515	0.391	2	177.3083	0.962	3	177.3083	0.962	3	177.3083	0.962	3	178.2339	0.958	45	177.9997	1.928	59
983	478	901	0:SP1_SP1_SP3	C	C[4]	N	4:1:	4:4:4:2:	2:	C[4]-4:N-1:	C[4,6]-4:C[4]-4:C-4:C-2:	C-2:	C(C[4]C[4,6]C[4]C)(N)	C[4](C[4,6]C[6,6a]C[4,6]C)(C[4]C[4,6]HH)(CH3)(CN)	N(CC[4])	C(C[4]C[4,6]C[4]C)(N)	C[4](C[4,6]C[6,6a]C[4,6]C)(C[4]C[4,6]HH)(CH3)(CN){4|C<3>}	N(CC[4])	176.2220	0.000	1	177.3083	0.962	3	177.3083	0.962	3	177.3083	0.962	3	178.2339	0.958	45	177.9997	1.928	59
983	478	951	0:SP1_SP-NON_SP3	C	C[4,6]	H	4:1:	4:3:2:2:	2:	C[4,6]-4:H-1:	C[4,6]-4:C[4]-3:N[6]-2:C-2:	C-2:	C(C[4,6]C[4,6]C[4]N[6])(H)	C[4,6](C[4,6]C[5,6]C[4]C)(C[4]C[4]H)(N[6]C[6])(CH)	H(CC[4,6])	C(C[4,6]C[4,6]C[4]N[6])(H)	C[4,6](C[4,6]C[5,6]C[4]C)(C[4]C[4]H)(N[6]C[6])(CH){1|C<4>,2|H<1>,2|O<2>}	H(CC[4,6])	112.9580	0.000	1	112.9580	0.000	1	112.9580	0.000	1	112.9580	0.000	1	112.9580	0.000	1	112.9580	0.000	1
983	478	983	0:SP1_SP1_SP3	C	C[3x4]	C	4:2:	4:4:4:2:	3:2:	C[3x4]-4:C-2:	C[4,4]-4:C[4,4]-4:C[4,4]-4:C-2:	C[6a]-3:C-2:	C(C[3x4]C[4,4]3)(CC[6a])	C[3x4](C[4,4]C[3x4]HH)3(CC)	C(C[6a]C[6a]2)(CC[3x4])	C(C[3x4]C[4,4]3)(CC[6a])	C[3x4](C[4,4]C[3x4]HH)3(CC){1|C<4>}	C(C[6a]C[6a]2)(CC[3x4])	175.5010	0.000	1	175.5010	0.000	1	175.5010	0.000	1	175.5010	0.000	1	175.5010	0.000	1	176.5047	4.341	20
983	478	983	0:SP1_SP1_SP3	C	C[4,5,5]	C	4:2:	4:4:4:2:	2:1:	C[4,5,5]-4:C-2:	C[4,5]-4:C[4,5]-4:N[5,5]-4:C-2:	C-2:H-1:	C(C[4,5,5]C[4,5]2N[5,5])(CH)	C[4,5,5](C[4,5]C[4,5,5]HH)2(N[5,5]C[5,5]HH)(CC)	C(CC[4,5,5])(H)	C(C[4,5,5]C[4,5]2N[5,5])(CH)	C[4,5,5](C[4,5]C[4,5,5]HH)2(N[5,5]C[5,5]HH)(CC){3|H<1>}	C(CC[4,5,5])(H)	178.0840	0.000	1	178.0840	0.000	1	178.0840	0.000	1	178.0840	0.000	1	178.0840	0.000	1	176.5047	4.341	20
983	478	983	0:SP1_SP1_SP3	C	C[4,6]	C	4:2:	4:4:3:2:	2:4:	C[4,6]-4:C-2:	C[4,6]-4:C[6]-4:N[4]-3:C-2:	C-2:C-4:	C(C[4,6]C[4,6]C[6]N[4])(CC)	C[4,6](C[4,6]C[4]C[6]H)(C[6]C[6]HO)(N[4]C[4]C)(CC)	C(CC[4,6])(CH3)	C(C[4,6]C[4,6]C[6]N[4])(CC)	C[4,6](C[4,6]C[4]C[6]H)(C[6]C[6]HO)(N[4]C[4]C)(CC){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(CC[4,6])(CH3)	175.5600	0.000	2	175.1027	0.627	3	175.1027	0.627	3	175.1027	0.627	3	175.1027	0.627	3	176.5047	4.341	20
983	478	983	0:SP1_SP1_SP3	C	C[4,6]	C	4:2:	4:4:3:2:	2:4:	C[4,6]-4:C-2:	C[4,6]-4:C[6]-4:N[4]-3:C-2:	C-2:C-4:	C(C[4,6]C[4,6]C[6]N[4])(CC)	C[4,6](C[4,6]C[4]C[6]H)(C[6]C[6]HO)(N[4]C[4]C)(CC)	C(CC[4,6])(CH3)	C(C[4,6]C[4,6]C[6]N[4])(CC)	C[4,6](C[4,6]C[4]C[6]H)(C[6]C[6]HO)(N[4]C[4]C)(CC){1|O<1>,1|O<2>,4|H<1>}	C(CC[4,6])(CH3)	174.1880	0.000	1	175.1027	0.627	3	175.1027	0.627	3	175.1027	0.627	3	175.1027	0.627	3	176.5047	4.341	20
983	478	983	0:SP1_SP1_SP3	C	C[4]	C	4:2:	3:4:4:2:	2:1:	C[4]-4:C-2:	N[4]-3:C[4]-4:C-4:C-2:	C-2:H-1:	C(C[4]C[4]N[4]C)(CH)	C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(CH3)(CC)	C(CC[4])(H)	C(C[4]C[4]N[4]C)(CH)	C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(CH3)(CC){1|O<1>,2|C<3>}	C(CC[4])(H)	176.6870	1.228	3	176.6870	1.508	3	176.6870	1.508	3	176.6870	1.508	3	176.7467	5.068	15	176.5047	4.341	20
983	478	983	0:SP1_SP1_SP3	C	C[4]	C	4:2:	3:4:4:2:	2:4:	C[4]-4:C-2:	N[4]-3:C[4]-4:C-4:C-2:	C-2:Si-4:	C(C[4]C[4]N[4]C)(CSi)	C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(CH3)(CC)	C(CC[4])(SiC3)	C(C[4]C[4]N[4]C)(CSi)	C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(CH3)(CC){1|O<1>,2|C<3>}	C(CC[4])(SiC3)	178.8640	0.000	1	178.8640	0.000	1	178.8640	0.000	1	178.8640	0.000	1	176.7467	5.068	15	176.5047	4.341	20
983	478	983	0:SP1_SP1_SP3	C	C[4]	C	4:2:	4:3:3:2:	3:2:	C[4]-4:C-2:	C[4]-4:C[6a]-3:N[4]-3:C-2:	C[6a]-3:C-2:	C(C[4]C[6a]C[4]N[4])(CC[6a])	C[4](C[4]C[6a]C[4]H)(C[6a]C[6a]2)(N[4]C[4]C)(CC)	C(C[6a]C[6a]2)(CC[4])	C(C[4]C[6a]C[4]N[4])(CC[6a])	C[4](C[4]C[6a]C[4]H)(C[6a]C[6a]2)(N[4]C[4]C)(CC){1|N<2>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[4])	172.0220	0.000	1	172.0220	0.000	1	172.0220	0.000	1	172.0220	0.000	1	176.7467	5.068	15	176.5047	4.341	20
983	478	983	0:SP1_SP1_SP3	C	C[4]	C	4:2:	4:4:2:1:	2:1:	C[4]-4:C-2:	C[4]-4:C[4]-4:C-2:H-1:	C-2:H-1:	C(C[4]C[4]2H)(CH)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(CC)(H)	C(CC[4])(H)	C(C[4]C[4]2H)(CH)	C[4](C[4]C[4]CC)(C[4]C[4]HH)(CC)(H){1|C<3>,1|H<1>}	C(CC[4])(H)	177.8110	0.000	1	177.8110	0.000	1	178.0684	0.559	5	178.0684	0.559	5	176.7467	5.068	15	176.5047	4.341	20
983	478	983	0:SP1_SP1_SP3	C	C[4]	C	4:2:	4:4:2:1:	2:1:	C[4]-4:C-2:	C[4]-4:C[4]-4:C-2:H-1:	C-2:H-1:	C(C[4]C[4]2H)(CH)	C[4](C[4]C[6a]C[4]C)(C[4]C[4]HH)(CC)(H)	C(CC[4])(H)	C(C[4]C[4]2H)(CH)	C[4](C[4]C[6a]C[4]C)(C[4]C[4]HH)(CC)(H){1|C<2>,1|H<1>,2|C<3>}	C(CC[4])(H)	178.1327	0.847	4	178.1327	0.717	4	178.0684	0.559	5	178.0684	0.559	5	176.7467	5.068	15	176.5047	4.341	20
983	478	983	0:SP1_SP1_SP3	C	C[4]	C	4:2:	4:4:2:1:	3:2:	C[4]-4:C-2:	C[4]-4:C[4]-4:C-2:H-1:	C[6a]-3:C-2:	C(C[4]C[4]2H)(CC[6a])	C[4](C[4]C[4]CH)2(CC)(H)	C(C[6a]C[6a]2)(CC[4])	C(C[4]C[4]2H)(CC[6a])	C[4](C[4]C[4]CH)2(CC)(H){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[4])	176.7245	1.085	2	176.7245	1.178	2	176.7245	1.178	2	176.7245	1.178	2	176.7467	5.068	15	176.5047	4.341	20
983	478	983	0:SP1_SP1_SP3	C	C[4]	C	4:2:	4:4:2:1:	4:2:	C[4]-4:C-2:	C[4]-4:C[4]-4:C-2:H-1:	C[4]-4:C-2:	C(C[4]C[4]2H)(CC[4])	C[4](C[4]C[4]HH)2(CC)(H)	C(C[4]C[4]2H)(CC[4])	C(C[4]C[4]2H)(CC[4])	C[4](C[4]C[4]HH)2(CC)(H){1|C<3>,1|H<1>}	C(C[4]C[4]2H)(CC[4])	173.5970	1.665	2	173.5970	2.771	2	173.5970	2.771	2	173.5970	2.771	2	176.7467	5.068	15	176.5047	4.341	20
983	478	983	0:SP1_SP1_SP3	C	C[4]	C	4:2:	4:4:4:2:	2:1:	C[4]-4:C-2:	C[4,5]-4:C[4,6]-4:C-4:C-2:	C-2:H-1:	C(C[4]C[4,5]C[4,6]C)(CH)	C[4](C[4,5]C[4,5,6]C[5]H)(C[4,6]C[4,5,6]C[6]H)(CH3)(CC)	C(CC[4])(H)	C(C[4]C[4,5]C[4,6]C)(CH)	C[4](C[4,5]C[4,5,6]C[5]H)(C[4,6]C[4,5,6]C[6]H)(CH3)(CC){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(CC[4])(H)	179.2690	0.000	1	179.2690	0.000	1	179.2690	0.000	1	179.2690	0.000	1	176.7467	5.068	15	176.5047	4.341	20
983	486	762	0:SP1_SP2_SP3	C	C[3]	C[6]	4:3:	4:4:2:1:	4:4:2:	C[3]-4:C[6]-3:	C[3]-4:C[3]-4:C-2:H-1:	Si[6]-4:Si[6]-4:C-2:	C(C[3]C[3]2H)(C[6]Si[6]2)	C[3](C[3]C[3]HH)2(CC[6])(H)	C[6](Si[6]C[6]CC)2(CC[3])	C(C[3]C[3]2H)(C[6]Si[6]2)	C[3](C[3]C[3]HH)2(CC[6])(H)	C[6](Si[6]C[6]CC)2(CC[3]){1|C<4>,4|H<1>}	179.3640	0.000	1	179.3640	0.000	1	179.3640	0.000	1	179.3640	0.000	1	179.3640	0.000	1	179.3640	0.000	1
983	486	901	0:SP1_SP1_SP3	C	C[3,4]	N	4:1:	4:4:4:2:	2:	C[3,4]-4:N-1:	C[3,4]-4:C[3]-4:C[4]-4:C-2:	C-2:	C(C[3,4]C[3,4]C[3]C[4])(N)	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]CH)(C[4]C[4]CH)(CN)	N(CC[3,4])	C(C[3,4]C[3,4]C[3]C[4])(N)	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]CH)(C[4]C[4]CH)(CN){2|H<1>}	N(CC[3,4])	179.5640	0.000	1	179.5640	0.000	1	179.5640	0.000	1	179.5640	0.000	1	179.5640	0.000	1	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3,5]	N	4:1:	4:3:3:2:	2:	C[3,5]-4:N-1:	C[3]-4:N[3,5]-3:C[5]-3:C-2:	C-2:	C(C[3,5]N[3,5]C[3]C[5])(N)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[5]N)(CN)	N(CC[3,5])	C(C[3,5]N[3,5]C[3]C[5])(N)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[5]N)(CN){1|C<2>,1|H<1>,3|C<3>}	N(CC[3,5])	176.0280	0.000	1	176.0280	0.000	1	176.0280	0.000	1	176.0280	0.000	1	176.9993	0.954	3	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3,5]	N	4:1:	4:4:3:2:	2:	C[3,5]-4:N-1:	C[3,5]-4:C[3]-4:C[5]-3:C-2:	C-2:	C(C[3,5]C[3,5]C[3]C[5])(N)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CN)	N(CC[3,5])	C(C[3,5]C[3,5]C[3]C[5])(N)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CN){2|H<1>}	N(CC[3,5])	177.9810	0.000	1	177.9810	0.000	1	177.9810	0.000	1	177.9810	0.000	1	176.9993	0.954	3	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3,5]	N	4:1:	4:4:4:2:	2:	C[3,5]-4:N-1:	C[3,5]-4:C[5]-4:C[3]-4:C-2:	C-2:	C(C[3,5]C[3,5]C[3]C[5])(N)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]H)(C[3]C[3,5]CC)(CN)	N(CC[3,5])	C(C[3,5]C[3,5]C[3]C[5])(N)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]H)(C[3]C[3,5]CC)(CN){4|C<3>}	N(CC[3,5])	176.9890	0.000	1	176.9890	0.000	1	176.9890	0.000	1	176.9890	0.000	1	176.9993	0.954	3	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3,6,6]	N	4:1:	4:4:3:2:	2:	C[3,6,6]-4:N-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:C-2:	C-2:	C(C[3,6,6]C[3,5,6,6]2C[6,6])(N)	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])(C[3,5,6,6]C[3,5,6,6]C[5,6]2)(C[6,6]C[6,6]O)(CN)	N(CC[3,6,6])	C(C[3,6,6]C[3,5,6,6]2C[6,6])(N)	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])(C[3,5,6,6]C[3,5,6,6]C[5,6]2)(C[6,6]C[6,6]O)(CN){2|C<3>,2|C<4>,7|H<1>}	N(CC[3,6,6])	177.9810	1.212	2	177.9810	1.469	2	177.9810	1.469	2	177.9810	1.469	2	177.9810	1.469	2	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3,6]	N	4:1:	4:4:2:2:	2:	C[3,6]-4:N-1:	C[6]-4:C[3,6]-4:N[3]-2:C-2:	C-2:	C(C[3,6]C[3,6]C[6]N[3])(N)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6])(CN)	N(CC[3,6])	C(C[3,6]C[3,6]C[6]N[3])(N)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6])(CN){4|C<3>}	N(CC[3,6])	176.8830	0.000	1	176.8830	0.000	1	176.8830	0.000	1	176.8830	0.000	1	178.0792	1.399	5	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3,6]	N	4:1:	4:4:3:2:	2:	C[3,6]-4:N-1:	C[3,6]-4:C[6]-4:N[3]-3:C-2:	C-2:	C(C[3,6]C[3,6]C[6]N[3])(N)	C[3,6](C[3,6]N[3]O[6]O)(C[6]C[6,6a]CH)(N[3]C[3,6]H)(CN)	N(CC[3,6])	C(C[3,6]C[3,6]C[6]N[3])(N)	C[3,6](C[3,6]N[3]O[6]O)(C[6]C[6,6a]CH)(N[3]C[3,6]H)(CN){2|C<3>}	N(CC[3,6])	179.0490	0.000	1	179.0490	0.000	1	179.0490	0.000	1	178.3783	1.270	4	178.0792	1.399	5	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3,6]	N	4:1:	4:4:3:2:	2:	C[3,6]-4:N-1:	C[6]-4:C[3,6]-4:N[3]-3:C-2:	C-2:	C(C[3,6]C[3,6]C[6]N[3])(N)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(CN)	N(CC[3,6])	C(C[3,6]C[3,6]C[6]N[3])(N)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(CN){4|C<3>}	N(CC[3,6])	179.2150	0.000	1	179.2150	0.000	1	178.1547	1.604	3	178.3783	1.270	4	178.0792	1.399	5	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3,6]	N	4:1:	4:4:3:2:	2:	C[3,6]-4:N-1:	C[6]-4:C[3,6]-4:N[3]-3:C-2:	C-2:	C(C[3,6]C[3,6]C[6]N[3])(N)	C[3,6](C[6]C[6,6a]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(CN)	N(CC[3,6])	C(C[3,6]C[3,6]C[6]N[3])(N)	C[3,6](C[6]C[6,6a]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(CN){4|C<3>}	N(CC[3,6])	177.6245	1.234	2	177.6245	1.523	2	178.1547	1.604	3	178.3783	1.270	4	178.0792	1.399	5	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	3:3:2:1:	2:	C[3]-4:N-1:	C[3]-3:C[3]-3:C-2:H-1:	C-2:	C(C[3]C[3]2H)(N)	C[3](C[3]C[6a]C[3])(C[3]C[3]Fe)(CN)(H)	N(CC[3])	C(C[3]C[3]2H)(N)	C[3](C[3]C[6a]C[3])(C[3]C[3]Fe)(CN)(H){2|C<3>}	N(CC[3])	174.7540	0.000	1	174.7540	0.000	1	174.7540	0.000	1	174.7540	0.000	1	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	3:3:2:2:	2:	C[3]-4:N-1:	C[3]-3:C[6a]-3:N[3]-2:C-2:	C-2:	C(C[3]C[6a]C[3]N[3])(N)	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(CN)	N(CC[3])	C(C[3]C[6a]C[3]N[3])(N)	C[3](C[3]C[6a]N[3])(C[6a]C[6a]2)(N[3]C[3])(CN){2|H<1>,4|C<3>}	N(CC[3])	178.8850	0.000	1	178.8850	0.000	1	178.8850	0.000	1	179.1010	0.093	2	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	3:3:2:2:	2:	C[3]-4:N-1:	C[6a]-3:C[3]-3:N[3]-2:C-2:	C-2:	C(C[3]C[6a]C[3]N[3])(N)	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CN)	N(CC[3])	C(C[3]C[6a]C[3]N[3])(N)	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CN){2|C<3>,2|H<1>}	N(CC[3])	179.3170	0.000	1	179.3170	0.000	1	179.3170	0.000	1	179.1010	0.093	2	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	3:3:3:2:	2:	C[3]-4:N-1:	C[3]-3:C[3]-3:C-3:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN)	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN){2|C<3>}	N(CC[3])	175.6755	0.422	2	175.6755	0.178	2	175.6755	0.178	2	176.7307	3.429	3	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	3:3:3:2:	2:	C[3]-4:N-1:	C[3]-3:C[3]-3:C[6a]-3:C-2:	C-2:	C(C[3]C[6a]C[3]2)(N)	C[3](C[3]C[6a]C[3])2(C[6a]C[6a]2)(CN)	N(CC[3])	C(C[3]C[6a]C[3]2)(N)	C[3](C[3]C[6a]C[3])2(C[6a]C[6a]2)(CN){2|H<1>,6|C<3>}	N(CC[3])	178.8410	0.000	1	178.8410	0.000	1	178.8410	0.000	1	176.7307	3.429	3	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:2:2:2:	2:	C[3]-4:N-1:	C[3]-4:O[3]-2:C-2:C-2:	C-2:	C(C[3]C[3]O[3]C)(N)	C[3](C[3]O[3]CC)(O[3]C[3])(CN)2	N(CC[3])	C(C[3]C[3]O[3]C)(N)	C[3](C[3]O[3]CC)(O[3]C[3])(CN)2	N(CC[3])	176.5440	1.108	4	176.5440	1.227	4	176.5440	1.227	4	176.5440	1.227	4	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:2:3:2:	2:	C[3]-4:N-1:	C[3]-4:O[3]-2:C-3:C-2:	C-2:	C(C[3]C[3]O[3]C)(N)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(CN)	N(CC[3])	C(C[3]C[3]O[3]C)(N)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(CN){2|C<3>}	N(CC[3])	178.5120	0.000	1	178.5120	0.000	1	178.5410	0.002	2	178.5410	0.002	2	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:2:3:2:	2:	C[3]-4:N-1:	C[3]-4:O[3]-2:C-3:C-2:	C-2:	C(C[3]C[3]O[3]C)(N)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(CN)	N(CC[3])	C(C[3]C[3]O[3]C)(N)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(CN){2|C<3>}	N(CC[3])	178.5700	0.000	1	178.5700	0.000	1	178.5410	0.002	2	178.5410	0.002	2	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:2:4:2:	2:	C[3]-4:N-1:	C[3]-4:O[3]-2:C-4:C-2:	C-2:	C(C[3]C[3]O[3]C)(N)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHHN)(CN)	N(CC[3])	C(C[3]C[3]O[3]C)(N)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHHN)(CN){2|C<3>}	N(CC[3])	178.0260	0.000	1	178.0260	0.000	1	178.0260	0.000	1	178.0260	0.000	1	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:3:2:1:	2:	C[3]-4:N-1:	C[3]-4:C[3]-3:C-2:H-1:	C-2:	C(C[3]C[3]2H)(N)	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	N(CC[3])	C(C[3]C[3]2H)(N)	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	N(CC[3])	177.8000	0.000	1	177.8000	0.000	1	177.8000	0.000	1	177.8000	0.000	1	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:3:3:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-3:C-3:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	N(CC[3])	177.6750	1.184	3	177.6750	1.402	3	177.6750	1.402	3	177.6750	1.402	3	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:3:4:2:	2:	C[3]-4:N-1:	C[3]-4:C[6a]-3:C[3]-4:C-2:	C-2:	C(C[3]C[6a]C[3]2)(N)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(CN)	N(CC[3])	C(C[3]C[6a]C[3]2)(N)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(CN){2|H<1>,4|C<3>}	N(CC[3])	172.9190	0.000	1	172.9190	0.000	1	175.8675	17.387	2	175.8675	17.387	2	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:3:4:2:	2:	C[3]-4:N-1:	C[3]-4:C[6a]-3:C[3]-4:C-2:	C-2:	C(C[3]C[6a]C[3]2)(N)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CN)	N(CC[3])	C(C[3]C[6a]C[3]2)(N)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CN){2|H<1>,4|C<3>}	N(CC[3])	178.8160	0.000	1	178.8160	0.000	1	175.8675	17.387	2	175.8675	17.387	2	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:2:1:	2:	C[3]-4:N-1:	C[3,6]-4:C[3]-4:C-2:H-1:	C-2:	C(C[3]C[3,6]C[3]H)(N)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]CH)(CN)(H)	N(CC[3])	C(C[3]C[3,6]C[3]H)(N)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]CH)(CN)(H){4|C<3>}	N(CC[3])	172.8300	2.462	2	172.8300	6.062	2	172.8300	6.062	2	175.4160	7.570	5	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:2:1:	2:	C[3]-4:N-1:	C[3]-4:C[3,5]-4:C-2:H-1:	C-2:	C(C[3]C[3,5]C[3]H)(N)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)(H)	N(CC[3])	C(C[3]C[3,5]C[3]H)(N)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)(H){1|O<1>,2|H<1>,4|C<3>}	N(CC[3])	177.1340	0.000	1	177.1340	0.000	1	177.1340	0.000	1	175.4160	7.570	5	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:2:1:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-2:H-1:	C-2:	C(C[3]C[3]2H)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)(H)	N(CC[3])	C(C[3]C[3]2H)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)(H){2|C<3>}	N(CC[3])	177.1430	1.387	2	177.1430	1.925	2	177.1430	1.925	2	175.4160	7.570	5	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:2:2:	2:	C[3]-4:N-1:	C[3,5]-4:C[3]-4:C-2:C-2:	C-2:	C(C[3]C[3,5]C[3]C)(N)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]OO)(CN)2	N(CC[3])	C(C[3]C[3,5]C[3]C)(N)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]OO)(CN)2{4|C<3>}	N(CC[3])	178.3467	1.054	4	178.3467	1.110	4	178.3467	1.110	4	177.8350	2.273	28	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:2:2:	2:	C[3]-4:N-1:	C[3,6,6]-4:C[3]-4:C-2:C-2:	C-2:	C(C[3]C[3,6,6]C[3]C)(N)	C[3](C[3,6,6]C[3x6]2C[3])(C[3]C[3,6,6]OO)(CN)2	N(CC[3])	C(C[3]C[3,6,6]C[3]C)(N)	C[3](C[3,6,6]C[3x6]2C[3])(C[3]C[3,6,6]OO)(CN)2{2|H<1>,4|C<4>}	N(CC[3])	178.8040	1.278	2	178.8040	1.634	2	178.8040	1.634	2	177.8350	2.273	28	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:2:2:	2:	C[3]-4:N-1:	C[3]-4:C[3,5]-4:C-2:C-2:	C-2:	C(C[3]C[3,5]C[3]C)(N)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)2	N(CC[3])	C(C[3]C[3,5]C[3]C)(N)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)2{1|N<2>,1|N<3>,1|O<1>,3|C<3>}	N(CC[3])	175.0455	0.735	2	175.0455	0.540	2	175.0455	0.540	2	177.8350	2.273	28	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:2:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-2:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]CC)2(CN)2	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]CC)2(CN)2	N(CC[3])	179.3620	0.532	2	179.3620	0.283	2	177.9146	1.960	20	177.8350	2.273	28	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:2:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-2:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CN)2	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(CN)2{2|C<3>}	N(CC[3])	177.6200	1.516	2	177.6200	2.298	2	177.9146	1.960	20	177.8350	2.273	28	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:2:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-2:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CN)2	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CN)2{2|C<3>}	N(CC[3])	176.9665	2.447	2	176.9665	5.989	2	177.9146	1.960	20	177.8350	2.273	28	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:2:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-2:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2{2|C<3>}	N(CC[3])	177.6089	1.208	12	177.6089	1.460	12	177.9146	1.960	20	177.8350	2.273	28	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:2:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-2:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)2(CN)2	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)2(CN)2{4|C<3>}	N(CC[3])	179.5445	0.141	2	179.5445	0.020	2	177.9146	1.960	20	177.8350	2.273	28	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6a]-3:C-2:	C-2:	C(C[3]C[3,5,6,6]2C[6a])(N)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CN)	N(CC[3])	C(C[3]C[3,5,6,6]2C[6a])(N)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(C[6a]C[6a]2)(CN){10|C<3>,2|H<1>}	N(CC[3])	177.7110	0.000	1	177.7110	0.000	1	177.7110	0.000	1	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	C-2:	C(C[3]C[3,5]2C)(N)	C[3](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[3,5]N[5]H)(COO)(CN)	N(CC[3])	C(C[3]C[3,5]2C)(N)	C[3](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[3,5]N[5]H)(COO)(CN){3|C<3>}	N(CC[3])	179.3120	0.000	1	179.3120	0.000	1	178.9705	0.233	2	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	C-2:	C(C[3]C[3,5]2C)(N)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(CCH)(CN)	N(CC[3])	C(C[3]C[3,5]2C)(N)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(CCH)(CN){1|H<1>,3|C<3>}	N(CC[3])	178.6290	0.000	1	178.6290	0.000	1	178.9705	0.233	2	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3,5]-4:C[3]-4:C-3:C-2:	C-2:	C(C[3]C[3,5]C[3]C)(N)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(COO)(CN)	N(CC[3])	C(C[3]C[3,5]C[3]C)(N)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(COO)(CN){2|C<3>,2|O<1>}	N(CC[3])	173.9805	2.367	4	173.9805	5.604	4	173.9805	5.604	4	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3,6,6]-4:C[3,6,6]-4:C-3:C-2:	C-2:	C(C[3]C[3,6,6]2C)(N)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(COO)(CN)	N(CC[3])	C(C[3]C[3,6,6]2C)(N)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(COO)(CN){2|C<3>,2|H<1>,2|N<3>}	N(CC[3])	172.4720	0.000	1	172.4720	0.000	1	172.4720	0.000	1	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3,6]-4:C[3,6]-4:C-3:C-2:	C-2:	C(C[3]C[3,6]2C)(N)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(CN)	N(CC[3])	C(C[3]C[3,6]2C)(N)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(CN){1|O<2>,2|H<1>,3|C<4>}	N(CC[3])	178.0630	0.000	1	178.0630	0.000	1	178.0630	0.000	1	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-2:	C-2:	C(C[3]C[3,6]2C[6a])(N)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(CN)	N(CC[3])	C(C[3]C[3,6]2C[6a])(N)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(CN){4|C<3>,4|H<1>}	N(CC[3])	179.3250	0.000	1	179.3250	0.000	1	179.3250	0.000	1	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3]-4:C[3,6]-4:C-3:C-2:	C-2:	C(C[3]C[3,6]C[3]C)(N)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(CN)	N(CC[3])	C(C[3]C[3,6]C[3]C)(N)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(CN){2|C<3>,2|N<3>,2|O<1>}	N(CC[3])	172.9980	0.000	1	172.9980	0.000	1	172.9980	0.000	1	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-3:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(COO)(CN)	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(COO)(CN){1|C<4>,1|H<1>,1|O<2>}	N(CC[3])	178.2540	0.478	2	178.2540	0.228	2	177.8464	0.710	10	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-3:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]HH)2(CNO)(CN)	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]HH)2(CNO)(CN)	N(CC[3])	177.4900	0.000	1	177.4900	0.000	1	177.8464	0.710	10	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-3:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(CN)	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(CN){2|C<3>}	N(CC[3])	176.5470	0.000	1	176.5470	0.000	1	177.8464	0.710	10	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-3:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN)	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN){2|C<3>}	N(CC[3])	179.2320	0.000	1	179.2320	0.000	1	177.8464	0.710	10	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-3:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN)	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN){2|C<3>}	N(CC[3])	177.5720	0.000	1	177.5720	0.000	1	177.8464	0.710	10	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-3:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN)	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN){2|C<3>}	N(CC[3])	178.2390	0.000	1	178.2390	0.000	1	177.8464	0.710	10	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-3:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN)	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN){2|C<3>}	N(CC[3])	176.5590	0.000	1	176.5590	0.000	1	177.8464	0.710	10	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-3:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN)	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN){2|C<3>}	N(CC[3])	178.2330	0.000	1	178.2330	0.000	1	177.8464	0.710	10	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:3:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-3:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN)	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN){2|C<3>}	N(CC[3])	178.0840	0.000	1	178.0840	0.000	1	177.8464	0.710	10	176.8046	5.880	21	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:4:2:	2:	C[3]-4:N-1:	C[3,6]-4:C[3,6]-4:C-4:C-2:	C-2:	C(C[3]C[3,6]2C)(N)	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN)	N(CC[3])	C(C[3]C[3,6]2C)(N)	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN){1|O<1>,2|C<4>,2|H<1>}	N(CC[3])	179.8320	0.000	1	179.8320	0.000	1	179.8320	0.000	1	177.6912	4.830	8	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:4:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-4:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]BrS)(C[3]C[3]HH)(CH3)(CN)	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]BrS)(C[3]C[3]HH)(CH3)(CN)	N(CC[3])	176.9320	0.000	1	176.9320	0.000	1	178.0233	1.005	3	177.6912	4.830	8	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:4:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-4:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	N(CC[3])	178.2340	0.000	1	178.2340	0.000	1	178.0233	1.005	3	177.6912	4.830	8	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:4:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:C-4:C-2:	C-2:	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	N(CC[3])	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	N(CC[3])	178.9040	0.000	1	178.9040	0.000	1	178.0233	1.005	3	177.6912	4.830	8	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:4:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:S-4:C-2:	C-2:	C(C[3]C[3]2S)(N)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CN)	N(CC[3])	C(C[3]C[3]2S)(N)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CN)	N(CC[3])	178.4940	0.000	2	178.4940	0.000	2	176.9070	8.143	4	177.6912	4.830	8	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:4:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:S-4:C-2:	C-2:	C(C[3]C[3]2S)(N)	C[3](C[3]C[3]FH)(C[3]C[3]HH)(SC[6a]OO)(CN)	N(CC[3])	C(C[3]C[3]2S)(N)	C[3](C[3]C[3]FH)(C[3]C[3]HH)(SC[6a]OO)(CN)	N(CC[3])	177.9990	0.000	1	177.9990	0.000	1	176.9070	8.143	4	177.6912	4.830	8	177.2577	4.131	81	177.3348	3.834	92
983	486	901	0:SP1_SP1_SP3	C	C[3]	N	4:1:	4:4:4:2:	2:	C[3]-4:N-1:	C[3]-4:C[3]-4:S-4:C-2:	C-2:	C(C[3]C[3]2S)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)(CN)	N(CC[3])	C(C[3]C[3]2S)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)(CN){2|C<3>}	N(CC[3])	172.6410	0.000	1	172.6410	0.000	1	176.9070	8.143	4	177.6912	4.830	8	177.2577	4.131	81	177.3348	3.834	92
983	486	941	0:SP1_SP2_SP3	C	C[3]	N	4:2:	4:4:2:1:	2:6:	C[3]-4:N-2:	C[3]-4:C[3]-4:C-2:H-1:	C-2:As-6:	C(C[3]C[3]2H)(NAs)	C[3](C[3]C[3]HH)2(CN)(H)	N(CC[3])(AsF5)	C(C[3]C[3]2H)(NAs)	C[3](C[3]C[3]HH)2(CN)(H)	N(CC[3])(AsF5)	177.7310	0.000	1	177.7310	0.000	1	177.7310	0.000	1	177.7310	0.000	1	177.7310	0.000	1	177.7310	0.000	1
983	486	983	0:SP1_SP1_SP3	C	C[3,5]	C	4:2:	4:4:4:2:	2:1:	C[3,5]-4:C-2:	C[3,5]-4:C[3]-4:C[5]-4:C-2:	C-2:H-1:	C(C[3,5]C[3,5]C[3]C[5])(CH)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]N[5]HH)(CC)	C(CC[3,5])(H)	C(C[3,5]C[3,5]C[3]C[5])(CH)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]N[5]HH)(CC){1|S<4>,2|H<1>}	C(CC[3,5])(H)	179.2740	0.000	1	179.2740	0.000	1	179.2740	0.000	1	179.2740	0.000	1	179.2740	0.000	1	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3,6]	C	4:2:	4:4:3:2:	2:1:	C[3,6]-4:C-2:	C[3,6]-4:C[3]-4:C[6]-3:C-2:	C-2:H-1:	C(C[3,6]C[3,6]C[3]C[6])(CH)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]N)(CC)	C(CC[3,6])(H)	C(C[3,6]C[3,6]C[3]C[6])(CH)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]N)(CC){1|C<4>,4|H<1>}	C(CC[3,6])(H)	173.8720	0.000	1	173.8720	0.000	1	173.8720	0.000	1	173.8720	0.000	1	174.9745	2.431	2	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3,6]	C	4:2:	4:4:4:2:	2:4:	C[3,6]-4:C-2:	C[3,6]-4:C[3]-4:C[6]-4:C-2:	C-2:Si-4:	C(C[3,6]C[3,6]C[3]C[6])(CSi)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]HO)(CC)	C(CC[3,6])(SiC3)	C(C[3,6]C[3,6]C[3]C[6])(CSi)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]HO)(CC){1|C<4>,4|H<1>}	C(CC[3,6])(SiC3)	176.0770	0.000	1	176.0770	0.000	1	176.0770	0.000	1	176.0770	0.000	1	174.9745	2.431	2	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	3:4:4:2:	3:2:	C[3]-4:C-2:	C[6a]-3:C[3]-4:C[3]-4:C-2:	C[5a]-3:C-2:	C(C[3]C[6a]C[3]2)(CC[5a])	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(CC)	C(C[5a]C[5a,6a]N[5a])(CC[3])	C(C[3]C[6a]C[3]2)(CC[5a])	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(CC){1|H<1>,3|C<3>}	C(C[5a]C[5a,6a]N[5a])(CC[3])	177.5340	0.000	1	177.5340	0.000	1	177.5340	0.000	1	176.7250	1.309	2	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	3:4:4:2:	3:2:	C[3]-4:C-2:	C[6a]-3:C[3]-4:C[3]-4:C-2:	C[6a]-3:C-2:	C(C[3]C[6a]C[3]2)(CC[6a])	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC)	C(C[6a]C[6a]2)(CC[3])	C(C[3]C[6a]C[3]2)(CC[6a])	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[3])	175.9160	0.000	1	175.9160	0.000	1	175.9160	0.000	1	176.7250	1.309	2	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:2:4:2:	3:2:	C[3]-4:C-2:	C[3]-4:O[3]-2:C-4:C-2:	C[6a]-3:C-2:	C(C[3]C[3]O[3]C)(CC[6a])	C[3](C[3]O[3]CC)(O[3]C[3])(CF3)(CC)	C(C[6a]C[6a]2)(CC[3])	C(C[3]C[3]O[3]C)(CC[6a])	C[3](C[3]O[3]CC)(O[3]C[3])(CF3)(CC)	C(C[6a]C[6a]2)(CC[3])	178.5310	0.000	1	178.5310	0.000	1	178.5310	0.000	1	178.5310	0.000	1	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:3:2:1:	2:1:	C[3]-4:C-2:	C[3]-4:N[3]-3:C-2:H-1:	C-2:H-1:	C(C[3]C[3]N[3]H)(CH)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CC)(H)	C(CC[3])(H)	C(C[3]C[3]N[3]H)(CH)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CC)(H)	C(CC[3])(H)	173.9950	0.000	1	173.9950	0.000	1	173.9950	0.000	1	173.9950	0.000	1	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:3:4:2:	2:1:	C[3]-4:C-2:	C[3]-4:N[3]-3:C-4:C-2:	C-2:H-1:	C(C[3]C[3]N[3]C)(CH)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(CC)	C(CC[3])(H)	C(C[3]C[3]N[3]C)(CH)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(CC)	C(CC[3])(H)	177.0817	1.639	4	177.0817	2.688	4	177.0817	2.688	4	177.0817	2.688	4	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:3:4:2:	2:4:	C[3]-4:C-2:	C[3]-4:N[3]-3:C-4:C-2:	C-2:C-4:	C(C[3]C[3]N[3]C)(CC)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(CC)	C(CC[3])(CH3)	C(C[3]C[3]N[3]C)(CC)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(CC)	C(CC[3])(CH3)	172.2100	0.000	1	172.2100	0.000	1	172.2100	0.000	1	172.2100	0.000	1	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:2:1:	2:1:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-2:H-1:	C-2:H-1:	C(C[3]C[3]2H)(CH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC)(H)	C(CC[3])(H)	C(C[3]C[3]2H)(CH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC)(H)	C(CC[3])(H)	179.5720	0.000	1	179.5720	0.000	1	179.0520	0.317	4	179.0520	0.317	4	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:2:1:	2:1:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-2:H-1:	C-2:H-1:	C(C[3]C[3]2H)(CH)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC)(H)	C(CC[3])(H)	C(C[3]C[3]2H)(CH)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC)(H){1|C<4>,1|H<1>,1|O<2>}	C(CC[3])(H)	179.1925	0.016	2	179.1925	0.000	2	179.0520	0.317	4	179.0520	0.317	4	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:2:1:	2:1:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-2:H-1:	C-2:H-1:	C(C[3]C[3]2H)(CH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CC)(H)	C(CC[3])(H)	C(C[3]C[3]2H)(CH)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CC)(H){4|C<3>}	C(CC[3])(H)	178.2510	0.000	1	178.2510	0.000	1	179.0520	0.317	4	179.0520	0.317	4	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:2:1:	2:3:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-2:H-1:	C-2:C-3:	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CC[3])(CNN)	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CC[3])(CNN)	178.2052	0.837	6	178.2052	0.701	6	178.2052	0.701	6	178.2052	0.701	6	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:2:1:	3:2:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-2:H-1:	C[6a]-3:C-2:	C(C[3]C[3]2H)(CC[6a])	C[3](C[3]C[3]HH)2(CC)(H)	C(C[6a]C[5,6a]C[6a])(CC[3])	C(C[3]C[3]2H)(CC[6a])	C[3](C[3]C[3]HH)2(CC)(H)	C(C[6a]C[5,6a]C[6a])(CC[3])	176.0540	0.000	1	176.0540	0.000	1	176.9917	0.814	4	176.9917	0.814	4	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:2:1:	3:2:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-2:H-1:	C[6a]-3:C-2:	C(C[3]C[3]2H)(CC[6a])	C[3](C[3]C[3]HH)2(CC)(H)	C(C[6a]C[6a,6a]C[6a])(CC[3])	C(C[3]C[3]2H)(CC[6a])	C[3](C[3]C[3]HH)2(CC)(H)	C(C[6a]C[6a,6a]C[6a])(CC[3])	177.0635	0.960	2	177.0635	0.921	2	176.9917	0.814	4	176.9917	0.814	4	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:2:1:	3:2:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-2:H-1:	C[6a]-3:C-2:	C(C[3]C[3]2H)(CC[6a])	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC)(H)	C(C[6a]C[6a]2)(CC[3])	C(C[3]C[3]2H)(CC[6a])	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC)(H){2|C<3>}	C(C[6a]C[6a]2)(CC[3])	177.7860	0.000	1	177.7860	0.000	1	176.9917	0.814	4	176.9917	0.814	4	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:2:1:	4:2:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-2:H-1:	C-4:C-2:	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CC[6a]CH)(CC[3])	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CC[6a]CH)(CC[3])	176.1150	0.000	1	176.1150	0.000	1	177.1159	2.489	20	177.1730	2.292	22	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:2:1:	4:2:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-2:H-1:	C-4:C-2:	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CC[6a]CO)(CC[3])	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CC[6a]CO)(CC[3])	179.0710	0.000	1	179.0710	0.000	1	177.1159	2.489	20	177.1730	2.292	22	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:2:1:	4:2:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-2:H-1:	C-4:C-2:	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CCeNN)(CC[3])	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CCeNN)(CC[3])	177.1622	1.872	10	177.1622	3.503	10	177.1159	2.489	20	177.1730	2.292	22	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:2:1:	4:2:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-2:H-1:	C-4:C-2:	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CNdNN)(CC[3])	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CNdNN)(CC[3])	177.1292	1.325	6	177.1292	1.755	6	177.1159	2.489	20	177.1730	2.292	22	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:2:1:	4:2:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-2:H-1:	C-4:C-2:	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CPrNN)(CC[3])	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CPrNN)(CC[3])	175.6560	0.000	1	175.6560	0.000	1	177.1159	2.489	20	177.1730	2.292	22	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:2:1:	4:2:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-2:H-1:	C-4:C-2:	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CYbNN)(CC[3])	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CYbNN)(CC[3])	177.0800	0.000	1	177.0800	0.000	1	177.1159	2.489	20	177.1730	2.292	22	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:2:1:	4:2:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-2:H-1:	C[6]-4:C-2:	C(C[3]C[3]2H)(CC[6])	C[3](C[3]C[3]HH)2(CC)(H)	C(C[6]C[6,6a]O[6]C)(CC[3])	C(C[3]C[3]2H)(CC[6])	C[3](C[3]C[3]HH)2(CC)(H)	C(C[6]C[6,6a]O[6]C)(CC[3])	177.7430	0.363	2	177.7430	0.132	2	177.7430	0.132	2	177.1730	2.292	22	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:2:1:	5:2:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-2:H-1:	C-5:C-2:	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CLiNdNN)(CC[3])	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CLiNdNN)(CC[3])	176.8840	1.465	2	176.8840	2.147	2	177.3130	1.625	3	177.3130	1.625	3	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:2:1:	5:2:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-2:H-1:	C-5:C-2:	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CLiPrNN)(CC[3])	C(C[3]C[3]2H)(CC)	C[3](C[3]C[3]HH)2(CC)(H)	C(CLiPrNN)(CC[3])	178.1710	0.000	1	178.1710	0.000	1	177.3130	1.625	3	177.3130	1.625	3	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:3:2:	3:2:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-3:C-2:	C[6a]-3:C-2:	C(C[3]C[3]2C)(CC[6a])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC)	C(C[6a]C[6a]2)(CC[3])	C(C[3]C[3]2C)(CC[6a])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC){2|C<3>}	C(C[6a]C[6a]2)(CC[3])	177.8970	0.000	1	177.8970	0.000	1	177.8970	0.000	1	177.8970	0.000	1	177.2916	2.555	50	177.2416	2.734	53
983	486	983	0:SP1_SP1_SP3	C	C[3]	C	4:2:	4:4:4:2:	2:2:	C[3]-4:C-2:	C[3]-4:C[3]-4:C-4:C-2:	C-2:C-2:	C(C[3]C[3]2C)(CC)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(CC)	C(CC[3])(CC)	C(C[3]C[3]2C)(CC)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(CC)	C(CC[3])(CC)	177.0210	0.000	1	177.0210	0.000	1	177.0210	0.000	1	177.0210	0.000	1	177.2916	2.555	50	177.2416	2.734	53
983	490	490	0:SP1_SP3_SP3	C	C	C	4:4:	2:1:1:1:	2:1:1:1:	C-4:C-4:	C-2:H-1:H-1:H-1:	C-2:H-1:H-1:H-1:	C(CH3)2	C(CC)(H)3	C(CC)(H)3	C(CH3)2	C(CC)(H)3	C(CC)(H)3	105.1266	23.088	2	105.1266	533.037	2	105.1266	533.037	2	105.1266	533.037	2	123.4874	611.158	15	123.4874	611.158	15
983	490	490	0:SP1_SP3_SP3	C	C	C	4:4:	2:2:1:1:	2:1:1:1:	C-4:C-4:	C-2:C-2:H-1:H-1:	C-2:H-1:H-1:H-1:	C(CCHH)(CH3)	C(CC)(CN)(H)2	C(CC)(H)3	C(CCHH)(CH3)	C(CC)(CN)(H)2	C(CC)(H)3	111.2030	0.000	1	111.2030	0.000	1	111.2030	0.000	1	111.2030	0.000	1	123.4874	611.158	15	123.4874	611.158	15
983	490	490	0:SP1_SP3_SP3	C	C	C	4:4:	2:4:4:2:	2:1:1:1:	C-4:C-4:	O-2:C-4:C-4:C-2:	C-2:H-1:H-1:H-1:	C(CCCO)(CH3)	C(OC[6a])(CH3)2(CC)	C(CC)(H)3	C(CCCO)(CH3)	C(OC[6a])(CH3)2(CC)	C(CC)(H)3	175.1500	0.000	1	175.1500	0.000	1	175.1500	0.000	1	175.1500	0.000	1	123.4874	611.158	15	123.4874	611.158	15
983	490	490	0:SP1_SP3_SP3	C	C	C	4:4:	3:2:1:1:	4:2:1:1:	C-4:C-4:	N[6]-3:C-2:H-1:H-1:	C-4:C-2:H-1:H-1:	C(CN[6]HH)(CCHH)	C(N[6]C[6]2)(CC)(H)2	C(CH3)(CC)(H)2	C(CN[6]HH)(CCHH)	C(N[6]C[6]2)(CC)(H)2	C(CH3)(CC)(H)2	137.3320	0.000	1	137.3320	0.000	1	137.3320	0.000	1	137.3320	0.000	1	123.4874	611.158	15	123.4874	611.158	15
983	490	490	0:SP1_SP3_SP3	C	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C-4:C-2:H-1:H-1:	C-2:H-1:H-1:H-1:	C(CCHH)(CH3)	C(CHHN)(CC)(H)2	C(CC)(H)3	C(CCHH)(CH3)	C(CHHN)(CC)(H)2	C(CC)(H)3	110.9160	0.000	1	110.9160	0.000	1	111.4260	2.794	3	111.4260	2.794	3	123.4874	611.158	15	123.4874	611.158	15
983	490	490	0:SP1_SP3_SP3	C	C	C	4:4:	4:2:1:1:	2:1:1:1:	C-4:C-4:	C-4:C-2:H-1:H-1:	C-2:H-1:H-1:H-1:	C(CCHH)(CH3)	C(CN[5]HH)(CC)(H)2	C(CC)(H)3	C(CCHH)(CH3)	C(CN[5]HH)(CC)(H)2	C(CC)(H)3	111.6810	2.280	2	111.6810	5.197	2	111.4260	2.794	3	111.4260	2.794	3	123.4874	611.158	15	123.4874	611.158	15
983	490	490	0:SP1_SP3_SP3	C	C	C	4:4:	4:2:1:1:	3:2:1:1:	C-4:C-4:	N-4:C-2:H-1:H-1:	N-3:C-2:H-1:H-1:	C(CHHN)2	C(NCuCH)(CC)(H)2	C(NCuC)(CC)(H)2	C(CHHN)2	C(NCuCH)(CC)(H)2	C(NCuC)(CC)(H)2	128.1920	0.000	1	128.1920	0.000	1	128.1920	0.000	1	128.1920	0.000	1	123.4874	611.158	15	123.4874	611.158	15
983	490	490	0:SP1_SP3_SP3	C	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:C-2:H-1:H-1:	C-4:C-2:H-1:H-1:	C(CCHH)2	C(CCHH)(CC)(H)2	C(CH3)(CC)(H)2	C(CCHH)2	C(CCHH)(CC)(H)2	C(CH3)(CC)(H)2	122.9420	0.000	1	122.9420	0.000	1	141.1553	1133.143	3	125.9839	767.157	6	123.4874	611.158	15	123.4874	611.158	15
983	490	490	0:SP1_SP3_SP3	C	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:C-2:H-1:H-1:	C-4:C-2:H-1:H-1:	C(CCHH)2	C(CH3)(CC)(H)2	C(CH3)(CC)(H)2	C(CCHH)2	C(CH3)(CC)(H)2	C(CH3)(CC)(H)2	150.2620	42.056	2	150.2620	1768.697	2	141.1553	1133.143	3	125.9839	767.157	6	123.4874	611.158	15	123.4874	611.158	15
983	490	490	0:SP1_SP3_SP3	C	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C-4:C-2:H-1:H-1:	N-4:C-2:H-1:H-1:	C(CCHH)(CHHN)	C(CH3)(CC)(H)2	C(NC3)(CC)(H)2	C(CCHH)(CHHN)	C(CH3)(CC)(H)2	C(NC3)(CC)(H)2	99.6492	0.000	1	99.6492	0.000	1	99.6492	0.000	1	125.9839	767.157	6	123.4874	611.158	15	123.4874	611.158	15
983	490	490	0:SP1_SP3_SP3	C	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	C[6]-4:C-2:H-1:H-1:	C[6]-4:C-2:H-1:H-1:	C(CC[6]HH)2	C(C[6]C[6]2H)(CC)(H)2	C(C[6]C[6]2H)(CC)(H)2	C(CC[6]HH)2	C(C[6]C[6]2H)(CC)(H)2	C(C[6]C[6]2H)(CC)(H)2	117.2700	0.000	1	117.2700	0.000	1	117.2700	0.000	1	125.9839	767.157	6	123.4874	611.158	15	123.4874	611.158	15
983	490	490	0:SP1_SP3_SP3	C	C	C	4:4:	4:2:1:1:	4:2:1:1:	C-4:C-4:	N-4:C-2:H-1:H-1:	N-4:C-2:H-1:H-1:	C(CHHN)2	C(NCuCC)(CC)(H)2	C(NCuCC)(CC)(H)2	C(CHHN)2	C(NCuCC)(CC)(H)2	C(NCuCC)(CC)(H)2	115.5180	0.000	1	115.5180	0.000	1	115.5180	0.000	1	125.9839	767.157	6	123.4874	611.158	15	123.4874	611.158	15
983	490	542	0:SP1_SP2_SP3	C	C	N[5]	3:4:	2:1:1:1:	3:3:2:	N[5]-3:C-4:	C-2:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:C-2:	C(N[5]C[5,6a]C[5])(CH3)	C(CN[5])(H)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CC)	C(N[5]C[5,6a]C[5])(CH3)	C(CN[5])(H)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CC){1|Ge<5>,1|H<1>,2|C<3>}	110.4210	0.000	1	110.4210	0.000	1	110.4210	0.000	1	110.4210	0.000	1	110.9930	2.672	5	110.9930	2.672	5
983	490	542	0:SP1_SP2_SP3	C	C	N[5]	3:4:	2:4:1:1:	3:3:2:	N[5]-3:C-4:	C-2:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-2:	C(N[5]C[5]2)(CCHH)	C(CN[5])(CCHH)(H)2	N[5](C[5]C[5]H)(C[5]N[5]H)(CC)	C(N[5]C[5]2)(CCHH)	C(CN[5])(CCHH)(H)2	N[5](C[5]C[5]H)(C[5]N[5]H)(CC){1|C<4>,1|H<1>}	111.9430	0.000	1	111.9430	0.000	1	111.9430	0.000	1	111.9430	0.000	1	110.9930	2.672	5	110.9930	2.672	5
983	490	542	0:SP1_SP2_SP3	C	C	N[5]	3:4:	2:4:1:1:	4:3:2:	N[5]-3:C-4:	C-2:C-4:H-1:H-1:	Ga[5,5]-4:C[5]-3:C-2:	C(N[5]Ga[5,5]C[5])(CCHH)	C(CN[5])(CCHH)(H)2	N[5](Ga[5,5]N[5]3)(C[5]C[5]C)(CC)	C(N[5]Ga[5,5]C[5])(CCHH)	C(CN[5])(CCHH)(H)2	N[5](Ga[5,5]N[5]3)(C[5]C[5]C)(CC){3|C<3>,3|C<4>}	112.4760	0.000	1	112.4760	0.000	1	112.4760	0.000	1	112.4760	0.000	1	110.9930	2.672	5	110.9930	2.672	5
983	490	542	0:SP1_SP2_SP3	C	C	N[5]	3:4:	3:2:2:1:	2:2:2:	N[5]-3:C-4:	C[6]-3:C-2:C-2:O-1:	C[5]-2:N[5]-2:C-2:	C(N[5]C[5]N[5])(CC[6]CO)	C(C[6]C[6]2)(CN[5])2(O)	N[5](C[5]N[5])(N[5]C[5])(CC)	C(N[5]C[5]N[5])(CC[6]CO)	C(C[6]C[6]2)(CN[5])2(O)	N[5](C[5]N[5])(N[5]C[5])(CC)	110.0625	2.351	2	110.0625	5.528	2	110.0625	5.528	2	110.0625	5.528	2	110.9930	2.672	5	110.9930	2.672	5
983	490	643	0:SP1_SP2_SP3	C	C	C[6a]	3:4:	2:1:1:1:	3:3:2:	C[6a]-3:C-4:	C-2:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-2:	C(C[6a]C[6a]2)(CH3)	C(CC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC)	C(C[6a]C[6a]2)(CH3)	C(CC[6a])(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC){1|C<3>,1|C<4>,1|H<1>}	121.2080	0.000	1	121.2080	0.000	1	121.2080	0.000	1	121.2080	0.000	1	113.7182	29.083	5	113.7182	29.083	5
983	490	643	0:SP1_SP2_SP3	C	C	C[6a]	3:4:	2:4:1:1:	3:3:2:	C[6a]-3:C-4:	C-2:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-2:	C(C[6a]C[6a]2)(CCHH)	C(CC[6a])(CHHN)(H)2	C[6a](C[6a]C[6a]C)2(CC)	C(C[6a]C[6a]2)(CCHH)	C(CC[6a])(CHHN)(H)2	C[6a](C[6a]C[6a]C)2(CC){1|C<3>,2|H<1>}	115.6540	0.000	1	115.6540	0.000	1	115.6540	0.000	1	115.6540	0.000	1	113.7182	29.083	5	113.7182	29.083	5
983	490	643	0:SP1_SP2_SP3	C	C	C[6a]	3:4:	2:4:3:1:	3:3:2:	C[6a]-3:C-4:	C-2:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-2:	C(C[6a]C[6a]2)(CCHN)	C(CC[6a])(CHHO)(NNiC)(H)	C[6a](C[6a]C[6a]H)2(CC)	C(C[6a]C[6a]2)(CCHN)	C(CC[6a])(CHHO)(NNiC)(H)	C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>}	106.6720	0.000	1	106.6720	0.000	1	106.6720	0.000	1	106.6720	0.000	1	113.7182	29.083	5	113.7182	29.083	5
983	490	643	0:SP1_SP2_SP3	C	C	C[6a]	3:4:	4:2:1:1:	3:3:2:	C[6a]-3:C-4:	C-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:C-2:	C(C[6a]C[6a]2)(CCHH)	C(CC[6a]HH)(CC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CC)	C(C[6a]C[6a]2)(CCHH)	C(CC[6a]HH)(CC[6a])(H)2	C[6a](C[6a]C[6a]H)2(CC){1|N<2>,2|H<1>}	113.9440	0.000	1	113.9440	0.000	1	113.9440	0.000	1	113.9440	0.000	1	113.7182	29.083	5	113.7182	29.083	5
983	490	643	0:SP1_SP2_SP3	C	C	C[6a]	3:4:	4:2:2:1:	3:3:2:	C[6a]-3:C-4:	C-4:C-2:N-2:H-1:	C[6a]-3:C[6a]-3:C-2:	C(C[6a]C[6a]2)(CCHN)	C(CC[6a]HN)(CC[6a])(NN)(H)	C[6a](C[6a]C[6a]H)2(CC)	C(C[6a]C[6a]2)(CCHN)	C(CC[6a]HN)(CC[6a])(NN)(H)	C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>}	111.1130	0.000	1	111.1130	0.000	1	111.1130	0.000	1	111.1130	0.000	1	113.7182	29.083	5	113.7182	29.083	5
983	490	727	0:SP1_SP2_SP3	C	C	C[5a]	3:4:	2:4:1:1:	3:3:2:	C[5a]-3:C-4:	C-2:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-2:	C(C[5a]C[5a]2)(CCHH)	C(CC[5a])(CHHO)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC)	C(C[5a]C[5a]2)(CCHH)	C(CC[5a])(CHHO)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC){1|C<4>}	114.6560	0.000	1	114.6560	0.000	1	114.6560	0.000	1	114.6560	0.000	1	114.6560	0.000	1	114.6560	0.000	1
983	490	762	0:SP1_SP2_SP3	C	C	C[6]	3:4:	2:3:1:1:	2:2:2:	C[6]-3:C-4:	C-2:S-3:H-1:H-1:	C[6]-2:N[6]-2:C-2:	C(C[6]C[6]N[6])(CHHS)	C(CC[6])(SReC)(H)2	C[6](C[6]C[6])(N[6]C[6])(CC)	C(C[6]C[6]N[6])(CHHS)	C(CC[6])(SReC)(H)2	C[6](C[6]C[6])(N[6]C[6])(CC){1|C<3>,2|H<1>}	110.5770	0.000	1	110.5770	0.000	1	110.5770	0.000	1	110.5770	0.000	1	110.5770	0.000	1	110.5770	0.000	1
983	490	813	0:SP1_SP2_SP3	C	C	N[5a]	3:4:	2:1:1:1:	3:3:2:	N[5a]-3:C-4:	C-2:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-2:	C(N[5a]C[5a]2)(CH3)	C(CN[5a])(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC)	C(N[5a]C[5a]2)(CH3)	C(CN[5a])(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC){1|H<1>}	109.6225	0.339	2	109.6225	0.115	2	109.6225	0.115	2	109.6225	0.115	2	109.6225	0.115	2	109.6225	0.115	2
983	490	818	0:SP1_SP2_SP3	C	C	C[5]	3:4:	3:2:1:1:	2:2:2:	C[5]-3:C-4:	C[5a]-3:C-2:H-1:H-1:	N[5]-2:N[5]-2:C-2:	C(C[5]N[5]2)(CC[5a]HH)	C(C[5a]N[5a]2)(CC[5])(H)2	C[5](N[5]C[5,6a])2(CC)	C(C[5]N[5]2)(CC[5a]HH)	C(C[5a]N[5a]2)(CC[5])(H)2	C[5](N[5]C[5,6a])2(CC){2|C<3>}	112.5960	0.000	1	112.5960	0.000	1	112.5960	0.000	1	112.5960	0.000	1	117.0300	39.321	2	117.0300	39.321	2
983	490	818	0:SP1_SP2_SP3	C	C	C[5]	3:4:	3:2:1:1:	4:2:2:	C[5]-3:C-4:	C[6a]-3:C-2:H-1:H-1:	C[5]-4:O[5]-2:C-2:	C(C[5]C[5]O[5])(CC[6a]HH)	C(C[6a]C[6a]2)(CC[5])(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CC)	C(C[5]C[5]O[5])(CC[6a]HH)	C(C[6a]C[6a]2)(CC[5])(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CC){1|C<4>,1|H<1>,1|O<1>}	121.4640	0.000	1	121.4640	0.000	1	121.4640	0.000	1	121.4640	0.000	1	117.0300	39.321	2	117.0300	39.321	2
983	490	863	0:SP1_SP2_SP3	C	C	O	4:1:	2:1:1:1:	2:	C-4:O-1:	C-2:H-1:H-1:H-1:	C-2:	C(CH3)(O)	C(CO)(H)3	O(CC)	C(CH3)(O)	C(CO)(H)3	O(CC)	128.3495	33.997	5	128.3495	1155.790	5	128.3495	1155.790	5	128.3495	1155.790	5	129.2523	929.522	6	129.2523	929.522	6
983	490	863	0:SP1_SP2_SP3	C	C	O	4:1:	4:2:1:1:	2:	C-4:O-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(O)	C(CH3)(CO)(H)2	O(CC)	C(CCHH)(O)	C(CH3)(CO)(H)2	O(CC)	133.7660	0.000	1	133.7660	0.000	1	133.7660	0.000	1	133.7660	0.000	1	129.2523	929.522	6	129.2523	929.522	6
983	490	892	0:SP1_SP3_SP3	C	C	N	4:4:	2:1:1:1:	2:2:1:1:	N-4:C-4:	C-2:H-1:H-1:H-1:	C-2:C-2:H-1:H-1:	C(NCHH)(CH3)	C(CN)(H)3	N(CC)2(H)2	C(NCHH)(CH3)	C(CN)(H)3	N(CC)2(H)2	109.6320	1.732	2	109.6320	3.001	2	109.6320	3.001	2	109.6320	3.001	2	112.0837	12.679	12	112.0837	12.679	12
983	490	892	0:SP1_SP3_SP3	C	C	N	4:4:	2:1:1:1:	2:2:2:2:	C-4:N-4:	C-2:H-1:H-1:H-1:	C-2:C-2:C-2:C-2:	C(CH3)(NC3)	C(CN)(H)3	N(CC)4	C(CH3)(NC3)	C(CN)(H)3	N(CC)4	106.6085	2.896	2	106.6085	8.385	2	106.6085	8.385	2	106.6085	8.385	2	112.0837	12.679	12	112.0837	12.679	12
983	490	892	0:SP1_SP3_SP3	C	C	N	4:4:	2:1:1:1:	4:4:4:2:	C-4:N-4:	C-2:H-1:H-1:H-1:	C-4:C-4:C-4:C-2:	C(CH3)(NC3)	C(CN)(H)3	N(CCHH)3(CC)	C(CH3)(NC3)	C(CN)(H)3	N(CCHH)3(CC)	114.1600	0.000	1	114.1600	0.000	1	114.1600	0.000	1	114.1600	0.000	1	112.0837	12.679	12	112.0837	12.679	12
983	490	892	0:SP1_SP3_SP3	C	C	N	4:4:	2:2:1:1:	4:4:2:2:	C-4:N-4:	C-2:C-2:H-1:H-1:	C-4:C-4:C-2:C-2:	C(CCHH)(NC3)	C(CC)(CN)(H)2	N(CCHH)2(CC)2	C(CCHH)(NC3)	C(CC)(CN)(H)2	N(CCHH)2(CC)2	113.6700	0.000	1	113.6700	0.000	1	113.6700	0.000	1	113.6700	0.000	1	112.0837	12.679	12	112.0837	12.679	12
983	490	892	0:SP1_SP3_SP3	C	C	N	4:4:	4:2:1:1:	4:2:1:1:	C-4:N-4:	N-4:C-2:H-1:H-1:	C-4:C-2:H-1:H-1:	C(CHHN)(NCHH)	C(NCCH)(CN)(H)2	N(CC[6a]HH)(CC)(H)2	C(CHHN)(NCHH)	C(NCCH)(CN)(H)2	N(CC[6a]HH)(CC)(H)2	109.6860	0.000	1	109.6860	0.000	1	109.6860	0.000	1	109.6860	0.000	1	112.0837	12.679	12	112.0837	12.679	12
983	490	892	0:SP1_SP3_SP3	C	C	N	4:4:	4:2:1:1:	4:4:2:2:	C-4:N-4:	C-4:C-2:H-1:H-1:	C-4:C-4:C-2:C-2:	C(CCHH)(NC3)	C(CCHH)(CN)(H)2	N(CCHH)2(CC)2	C(CCHH)(NC3)	C(CCHH)(CN)(H)2	N(CCHH)2(CC)2	114.8768	0.465	4	114.8768	0.217	4	114.8768	0.217	4	114.8768	0.217	4	112.0837	12.679	12	112.0837	12.679	12
983	490	892	0:SP1_SP3_SP3	C	C	N	4:4:	4:2:1:1:	4:4:4:2:	C-4:N-4:	C-4:C-2:H-1:H-1:	C-4:C-4:C-4:C-2:	C(CCHH)(NC3)	C(CCHH)(CN)(H)2	N(CCHH)3(CC)	C(CCHH)(NC3)	C(CCHH)(CN)(H)2	N(CCHH)3(CC)	115.5000	0.000	1	115.5000	0.000	1	115.5000	0.000	1	115.5000	0.000	1	112.0837	12.679	12	112.0837	12.679	12
983	490	893	0:SP1_SP2_SP3	C	C	O	2:4:	2:2:1:1:	3:2:	O-2:C-4:	C-2:O-2:H-1:H-1:	C[6a]-3:C-2:	C(OC[6a])(CHHO)	C(CO)(OC)(H)2	O(C[6a]C[6a]2)(CC)	C(OC[6a])(CHHO)	C(CO)(OC)(H)2	O(C[6a]C[6a]2)(CC)	108.6670	0.000	1	108.6670	0.000	1	108.6670	0.000	1	108.6670	0.000	1	108.3050	6.052	3	108.3050	6.052	3
983	490	893	0:SP1_SP2_SP3	C	C	O	4:2:	2:1:1:1:	3:2:	C-4:O-2:	C-2:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(OC)	C(CO)(H)3	O(CC[5]O)(CC)	C(CH3)(OC)	C(CO)(H)3	O(CC[5]O)(CC)	110.5640	0.000	1	110.5640	0.000	1	108.1240	11.907	2	108.1240	11.907	2	108.3050	6.052	3	108.3050	6.052	3
983	490	893	0:SP1_SP2_SP3	C	C	O	4:2:	2:1:1:1:	3:2:	C-4:O-2:	C-2:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(OC)	C(CO)(H)3	O(CC[5a]O)(CC)	C(CH3)(OC)	C(CO)(H)3	O(CC[5a]O)(CC)	105.6840	0.000	1	105.6840	0.000	1	108.1240	11.907	2	108.1240	11.907	2	108.3050	6.052	3	108.3050	6.052	3
983	490	893	0:SP1_SP3_SP3	C	C	O	4:2:	2:2:1:1:	2:2:	C-4:O-2:	C-2:O-2:H-1:H-1:	C-2:C-2:	C(CHHO)(OC)	C(CO)(OC)(H)2	O(CC)2	C(CHHO)(OC)	C(CO)(OC)(H)2	O(CC)2	109.6930	0.000	1	109.6930	0.000	1	109.6930	0.000	1	109.6930	0.000	1	111.0590	32.055	4	111.0590	32.055	4
983	490	893	0:SP1_SP3_SP3	C	C	O	4:2:	2:2:1:1:	4:2:	C-4:O-2:	C-2:O-2:H-1:H-1:	C-4:C-2:	C(CHHO)(OC)	C(CO)(OC)(H)2	O(CCHH)(CC)	C(CHHO)(OC)	C(CO)(OC)(H)2	O(CCHH)(CC)	108.4490	0.000	1	108.4490	0.000	1	108.4490	0.000	1	108.4490	0.000	1	111.0590	32.055	4	111.0590	32.055	4
983	490	893	0:SP1_SP3_SP3	C	C	O	4:2:	4:2:1:1:	4:2:	C-4:O-2:	C-4:C-2:H-1:O-1:	C-4:C-2:	C(CCHO)(OC)	C(CHHO)(CO)(H)(O)	O(CCHH)(CC)	C(CCHO)(OC)	C(CHHO)(CO)(H)(O)	O(CCHH)(CC)	106.7390	0.000	1	106.7390	0.000	1	106.7390	0.000	1	106.7390	0.000	1	111.0590	32.055	4	111.0590	32.055	4
983	490	893	0:SP1_SP3_SP3	C	C	O	4:2:	4:3:4:2:	2:1:	C-4:O-2:	C-4:N-3:C-4:C-2:	C-2:H-1:	C(CCCN)(OH)	C(CHHO)(NNiC)(CH3)(CO)	O(CC)(H)	C(CCCN)(OH)	C(CHHO)(NNiC)(CH3)(CO)	O(CC)(H)	119.3550	0.000	1	119.3550	0.000	1	119.3550	0.000	1	119.3550	0.000	1	111.0590	32.055	4	111.0590	32.055	4
983	490	899	0:SP1_SP-NON_SP3	C	C	C	4:1:	4:2:1:1:	2:	C-4:C-1:	C[6]-4:C-2:H-1:H-1:	C-2:	C(CC[6]HH)(C)	C(C[6]C[5,6]C[6]C)(CC)(H)2	C(CC)	C(CC[6]HH)(C)	C(C[6]C[5,6]C[6]C)(CC)(H)2	C(CC)	178.0700	0.000	1	178.0700	0.000	1	178.0700	0.000	1	178.3605	0.169	2	178.3605	0.169	2	178.3605	0.169	2
983	490	899	0:SP1_SP-NON_SP3	C	C	C	4:1:	4:2:1:1:	2:	C-4:C-1:	N-4:C-2:H-1:H-1:	C-2:	C(CHHN)(C)	C(NCoHH)(CC)(H)2	C(CC)	C(CHHN)(C)	C(NCoHH)(CC)(H)2	C(CC)	178.6510	0.000	1	178.6510	0.000	1	178.6510	0.000	1	178.3605	0.169	2	178.3605	0.169	2	178.3605	0.169	2
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	2:1:1:1:	2:	C-4:N-1:	C-2:Cl-1:Cl-1:Cl-1:	C-2:	C(CCl3)(N)	C(CN)(Cl)3	N(CC)	C(CCl3)(N)	C(CN)(Cl)3	N(CC)	179.7520	0.000	1	179.7520	0.000	1	179.7520	0.000	1	177.5775	14.117	5041	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	2:1:1:1:	2:	C-4:N-1:	C-2:Cl-1:H-1:H-1:	C-2:	C(CClHH)(N)	C(CN)(Cl)(H)2	N(CC)	C(CClHH)(N)	C(CN)(Cl)(H)2	N(CC)	179.1670	0.000	1	179.1670	0.000	1	179.1670	0.000	1	177.5775	14.117	5041	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	2:1:1:1:	2:	C-4:N-1:	C-2:D-1:D-1:D-1:	C-2:	C(CD3)(N)	C(CN)(D)3	N(CC)	C(CD3)(N)	C(CN)(D)3	N(CC)	178.3245	0.707	6	178.3245	0.500	6	178.3245	0.500	6	177.5775	14.117	5041	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	2:1:1:1:	2:	C-4:N-1:	C-2:H-1:H-1:H-1:	C-2:	C(CH3)(N)	C(CN)(H)3	N(CC)	C(CH3)(N)	C(CN)(H)3	N(CC)	177.5759	3.760	5033	177.5759	14.137	5033	177.5759	14.137	5033	177.5775	14.117	5041	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	2:2:1:1:	2:	C-4:N-1:	C-2:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CN)2(H)2	N(CC)	C(CCHH)(N)	C(CN)2(H)2	N(CC)	177.7593	0.518	6	177.7593	0.268	6	177.7593	0.268	6	177.9981	1.322	36	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	2:2:1:1:	2:	C-4:N-1:	C-2:N-2:H-1:H-1:	C-2:	C(CHHN)(N)	C(CN)(NH)(H)2	N(CC)	C(CHHN)(N)	C(CN)(NH)(H)2	N(CC)	179.4390	0.000	1	179.4390	0.000	1	179.4390	0.000	1	177.9981	1.322	36	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	2:2:1:1:	2:	C-4:N-1:	C-2:O-2:H-1:H-1:	C-2:	C(CHHO)(N)	C(CN)(OC)(H)2	N(CC)	C(CHHO)(N)	C(CN)(OC)(H)2	N(CC)	178.1417	0.892	3	178.1417	0.795	3	178.1417	0.795	3	177.9981	1.322	36	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	2:2:1:1:	2:	C-4:N-1:	O-2:C-2:H-1:H-1:	C-2:	C(CHHO)(N)	C(OC[6a])(CN)(H)2	N(CC)	C(CHHO)(N)	C(OC[6a])(CN)(H)2	N(CC)	177.9006	1.339	23	177.9006	1.793	23	177.9006	1.793	23	177.9981	1.322	36	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	2:2:1:1:	2:	C-4:N-1:	S-2:C-2:H-1:H-1:	C-2:	C(CHHS)(N)	C(SC[5a])(CN)(H)2	N(CC)	C(CHHS)(N)	C(SC[5a])(CN)(H)2	N(CC)	178.5997	0.237	3	178.5997	0.056	3	178.5997	0.056	3	177.9981	1.322	36	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	2:4:4:2:	2:	C-4:N-1:	O-2:C-4:C-4:C-2:	C-2:	C(CCCO)(N)	C(OC[6a])(CH3)2(CN)	N(CC)	C(CCCO)(N)	C(OC[6a])(CH3)2(CN)	N(CC)	176.5520	0.000	1	176.5520	0.000	1	176.5520	0.000	1	176.5520	0.000	1	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C-3:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CCC)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CCC)(CN)(H)2	N(CC)	178.0930	1.038	6	178.0930	1.078	6	177.5756	22.269	49	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C-3:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CCH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CCH)(CN)(H)2	N(CC)	176.6655	1.757	2	176.6655	3.088	2	177.5756	22.269	49	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C-3:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CCN)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CCN)(CN)(H)2	N(CC)	178.8330	0.000	1	178.8330	0.000	1	177.5756	22.269	49	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C-3:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CCO)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CCO)(CN)(H)2	N(CC)	178.6820	0.000	1	178.6820	0.000	1	177.5756	22.269	49	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C-3:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[5a]O)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[5a]O)(CN)(H)2	N(CC)	179.7070	0.083	2	179.7070	0.007	2	177.5756	22.269	49	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C-3:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[6a]O)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[6a]O)(CN)(H)2	N(CC)	179.3925	0.500	2	179.3925	0.250	2	177.5756	22.269	49	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C-3:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CHH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CHH)(CN)(H)2	N(CC)	146.7500	0.000	1	146.7500	0.000	1	177.5756	22.269	49	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C-3:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CNO)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CNO)(CN)(H)2	N(CC)	178.5249	0.792	24	178.5249	0.628	24	177.5756	22.269	49	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C-3:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CN[6]O)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CN[6]O)(CN)(H)2	N(CC)	177.4895	0.595	2	177.4895	0.354	2	177.5756	22.269	49	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C-3:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(COO)(CN)(H)2	N(CC)	C(CCHH)(N)	C(COO)(CN)(H)2	N(CC)	177.1594	2.683	8	177.1594	7.197	8	177.5756	22.269	49	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C[5]-3:C-2:H-1:H-1:	C-2:	C(CC[5]HH)(N)	C(C[5]C[5]O[5])(CN)(H)2	N(CC)	C(CC[5]HH)(N)	C(C[5]C[5]O[5])(CN)(H)2	N(CC)	179.0440	0.000	1	179.0440	0.000	1	179.0440	0.000	1	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C[5a]-3:C-2:H-1:H-1:	C-2:	C(CC[5a]HH)(N)	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	N(CC)	C(CC[5a]HH)(N)	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	N(CC)	178.2815	0.984	8	178.2815	0.968	8	178.5239	0.794	14	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C[5a]-3:C-2:H-1:H-1:	C-2:	C(CC[5a]HH)(N)	C(C[5a]C[5a]2)(CN)(H)2	N(CC)	C(CC[5a]HH)(N)	C(C[5a]C[5a]2)(CN)(H)2	N(CC)	178.9480	0.000	1	178.9480	0.000	1	178.5239	0.794	14	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C[5a]-3:C-2:H-1:H-1:	C-2:	C(CC[5a]HH)(N)	C(C[5a]C[5a]N[5a])(CN)(H)2	N(CC)	C(CC[5a]HH)(N)	C(C[5a]C[5a]N[5a])(CN)(H)2	N(CC)	178.5800	0.994	3	178.5800	0.989	3	178.5239	0.794	14	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C[5a]-3:C-2:H-1:H-1:	C-2:	C(CC[5a]HH)(N)	C(C[5a]C[5a]O[5a])(CN)(H)2	N(CC)	C(CC[5a]HH)(N)	C(C[5a]C[5a]O[5a])(CN)(H)2	N(CC)	179.2090	0.000	1	179.2090	0.000	1	178.5239	0.794	14	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C[5a]-3:C-2:H-1:H-1:	C-2:	C(CC[5a]HH)(N)	C(C[5a]C[5a]S[5a])(CN)(H)2	N(CC)	C(CC[5a]HH)(N)	C(C[5a]C[5a]S[5a])(CN)(H)2	N(CC)	179.1850	0.000	1	179.1850	0.000	1	178.5239	0.794	14	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C[6a]-3:C-2:H-1:H-1:	C-2:	C(CC[6a]HH)(N)	C(C[6a]C[5a,6a]C[6a])(CN)(H)2	N(CC)	C(CC[6a]HH)(N)	C(C[6a]C[5a,6a]C[6a])(CN)(H)2	N(CC)	177.3310	0.000	1	177.3310	0.000	1	178.5874	0.867	48	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C[6a]-3:C-2:H-1:H-1:	C-2:	C(CC[6a]HH)(N)	C(C[6a]C[6a,6a]C[6a])(CN)(H)2	N(CC)	C(CC[6a]HH)(N)	C(C[6a]C[6a,6a]C[6a])(CN)(H)2	N(CC)	178.7940	0.559	2	178.7940	0.312	2	178.5874	0.867	48	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C[6a]-3:C-2:H-1:H-1:	C-2:	C(CC[6a]HH)(N)	C(C[6a]C[6a]2)(CN)(H)2	N(CC)	C(CC[6a]HH)(N)	C(C[6a]C[6a]2)(CN)(H)2	N(CC)	178.6675	0.853	44	178.6675	0.728	44	178.5874	0.867	48	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	C[6a]-3:C-2:H-1:H-1:	C-2:	C(CC[6a]HH)(N)	C(C[6a]N[5a,6a]C[6a])(CN)(H)2	N(CC)	C(CC[6a]HH)(N)	C(C[6a]N[5a,6a]C[6a])(CN)(H)2	N(CC)	175.9070	0.000	1	175.9070	0.000	1	178.5874	0.867	48	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	N-3:C-2:H-1:H-1:	C-2:	C(CHHN)(N)	C(NCC)(CN)(H)2	N(CC)	C(CHHN)(N)	C(NCC)(CN)(H)2	N(CC)	178.7130	0.617	4	178.7130	0.381	4	178.4157	0.898	11	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	N-3:C-2:H-1:H-1:	C-2:	C(CHHN)(N)	C(NCH)(CN)(H)2	N(CC)	C(CHHN)(N)	C(NCH)(CN)(H)2	N(CC)	178.6565	1.340	2	178.6565	1.796	2	178.4157	0.898	11	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	N-3:C-2:H-1:H-1:	C-2:	C(CHHN)(N)	C(NCN)(CN)(H)2	N(CC)	C(CHHN)(N)	C(NCN)(CN)(H)2	N(CC)	178.6855	0.185	2	178.6855	0.034	2	178.4157	0.898	11	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	N-3:C-2:H-1:H-1:	C-2:	C(CHHN)(N)	C(NC[6a]C)(CN)(H)2	N(CC)	C(CHHN)(N)	C(NC[6a]C)(CN)(H)2	N(CC)	179.2110	0.000	1	179.2110	0.000	1	178.4157	0.898	11	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	N-3:C-2:H-1:H-1:	C-2:	C(CHHN)(N)	C(NC[6a]H)(CN)(H)2	N(CC)	C(CHHN)(N)	C(NC[6a]H)(CN)(H)2	N(CC)	176.9130	0.499	2	176.9130	0.249	2	178.4157	0.898	11	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	N[5,6]-3:C-2:H-1:H-1:	C-2:	C(CN[5,6]HH)(N)	C(N[5,6]C[5,6]2)(CN)(H)2	N(CC)	C(CN[5,6]HH)(N)	C(N[5,6]C[5,6]2)(CN)(H)2	N(CC)	179.4100	0.000	1	179.4100	0.000	1	179.4100	0.000	1	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	N[5]-3:C-2:H-1:H-1:	C-2:	C(CN[5]HH)(N)	C(N[5]C[5]2)(CN)(H)2	N(CC)	C(CN[5]HH)(N)	C(N[5]C[5]2)(CN)(H)2	N(CC)	178.5944	0.576	9	178.5944	0.332	9	178.5944	0.332	9	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	N[5a]-3:C-2:H-1:H-1:	C-2:	C(CN[5a]HH)(N)	C(N[5a]C[5a,6a]N[5a])(CN)(H)2	N(CC)	C(CN[5a]HH)(N)	C(N[5a]C[5a,6a]N[5a])(CN)(H)2	N(CC)	178.6110	0.945	2	178.6110	0.892	2	178.0110	2.304	6	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	N[5a]-3:C-2:H-1:H-1:	C-2:	C(CN[5a]HH)(N)	C(N[5a]C[5a]2)(CN)(H)2	N(CC)	C(CN[5a]HH)(N)	C(N[5a]C[5a]2)(CN)(H)2	N(CC)	179.6670	0.000	1	179.6670	0.000	1	178.0110	2.304	6	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	N[5a]-3:C-2:H-1:H-1:	C-2:	C(CN[5a]HH)(N)	C(N[5a]C[5a]N[5a])(CN)(H)2	N(CC)	C(CN[5a]HH)(N)	C(N[5a]C[5a]N[5a])(CN)(H)2	N(CC)	175.3370	0.000	1	175.3370	0.000	1	178.0110	2.304	6	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	N[5a]-3:C-2:H-1:H-1:	C-2:	C(CN[5a]HH)(N)	C(N[5a]N[5a]2)(CN)(H)2	N(CC)	C(CN[5a]HH)(N)	C(N[5a]N[5a]2)(CN)(H)2	N(CC)	177.9200	0.000	2	177.9200	0.000	2	178.0110	2.304	6	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	N[6]-3:C-2:H-1:H-1:	C-2:	C(CN[6]HH)(N)	C(N[6]C[6]2)(CN)(H)2	N(CC)	C(CN[6]HH)(N)	C(N[6]C[6]2)(CN)(H)2	N(CC)	177.8777	0.957	8	177.8777	0.916	8	177.8777	0.916	8	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:1:1:	2:	C-4:N-1:	S-3:C-2:H-1:H-1:	C-2:	C(CHHS)(N)	C(SC[6a]O)(CN)(H)2	N(CC)	C(CHHS)(N)	C(SC[6a]O)(CN)(H)2	N(CC)	179.3550	0.000	1	179.3550	0.000	1	179.3550	0.000	1	178.1862	8.053	148	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:2:1:	2:	C-4:N-1:	C-3:C-2:O-2:H-1:	C-2:	C(CCHO)(N)	C(CNO)(CN)(OH)(H)	N(CC)	C(CCHO)(N)	C(CNO)(CN)(OH)(H)	N(CC)	175.6530	0.000	1	175.6530	0.000	1	175.6530	0.000	1	178.2904	1.696	32	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:2:1:	2:	C-4:N-1:	C[6]-3:C-2:C-2:H-1:	C-2:	C(CC[6]CH)(N)	C(C[6]C[6]2)(CN)2(H)	N(CC)	C(CC[6]CH)(N)	C(C[6]C[6]2)(CN)2(H)	N(CC)	176.8655	2.147	2	176.8655	4.612	2	176.8655	4.612	2	178.2904	1.696	32	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:2:1:	2:	C-4:N-1:	C[6a]-3:C-2:C-2:H-1:	C-2:	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CN)2(H)	N(CC)	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CN)2(H)	N(CC)	178.8247	0.716	18	178.8247	0.512	18	178.8247	0.512	18	178.2904	1.696	32	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:2:1:	2:	C-4:N-1:	C[6a]-3:C-2:N-2:H-1:	C-2:	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(CN)(NP)(H)	N(CC)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(CN)(NP)(H)	N(CC)	175.0530	0.000	1	175.0530	0.000	1	175.0530	0.000	1	178.2904	1.696	32	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:2:1:	2:	C-4:N-1:	C[6a]-3:C-2:O-2:H-1:	C-2:	C(CC[6a]HO)(N)	C(C[6a]C[6a]2)(CN)(OC)(H)	N(CC)	C(CC[6a]HO)(N)	C(C[6a]C[6a]2)(CN)(OC)(H)	N(CC)	178.3989	1.123	7	178.3989	1.261	7	178.3872	1.082	8	178.2904	1.696	32	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:2:1:	2:	C-4:N-1:	C[6a]-3:C-2:O-2:H-1:	C-2:	C(CC[6a]HO)(N)	C(C[6a]C[6a]2)(CN)(OH)(H)	N(CC)	C(CC[6a]HO)(N)	C(C[6a]C[6a]2)(CN)(OH)(H)	N(CC)	178.3060	0.000	1	178.3060	0.000	1	178.3872	1.082	8	178.2904	1.696	32	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:2:1:	2:	C-4:N-1:	C[6a]-3:O-2:C-2:H-1:	C-2:	C(CC[6a]HO)(N)	C(C[6a]C[6a]2)(OC[6])(CN)(H)	N(CC)	C(CC[6a]HO)(N)	C(C[6a]C[6a]2)(OC[6])(CN)(H)	N(CC)	177.4575	1.897	2	177.4575	3.599	2	177.4575	3.599	2	178.2904	1.696	32	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:2:4:2:	2:	C-4:N-1:	C[6a]-3:S-2:C-4:C-2:	C-2:	C(CC[6a]CS)(N)	C(C[6a]C[6a]2)(SC[6a])(CH3)(CN)	N(CC)	C(CC[6a]CS)(N)	C(C[6a]C[6a]2)(SC[6a])(CH3)(CN)	N(CC)	177.6480	0.000	1	177.6480	0.000	1	177.6480	0.000	1	177.6480	0.000	1	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C-3:C-3:C-2:H-1:	C-2:	C(CCCH)(N)	C(CNO)(CNS)(CN)(H)	N(CC)	C(CCCH)(N)	C(CNO)(CNS)(CN)(H)	N(CC)	177.1200	0.638	6	177.1200	0.407	6	177.8262	1.559	9	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C-3:C-3:C-2:H-1:	C-2:	C(CCCH)(N)	C(CNO)2(CN)(H)	N(CC)	C(CCCH)(N)	C(CNO)2(CN)(H)	N(CC)	179.2387	0.853	3	179.2387	0.728	3	177.8262	1.559	9	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C[5a]-3:C-3:C-2:H-1:	C-2:	C(CC[5a]CH)(N)	C(C[5a]C[5a]2)(CNO)(CN)(H)	N(CC)	C(CC[5a]CH)(N)	C(C[5a]C[5a]2)(CNO)(CN)(H)	N(CC)	177.3605	0.090	2	177.3605	0.008	2	177.3605	0.008	2	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C[5a]-3:C[6a]-3:C-2:H-1:	C-2:	C(CC[5a]C[6a]H)(N)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CN)(H)	N(CC)	C(CC[5a]C[6a]H)(N)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CN)(H)	N(CC)	177.9095	0.985	2	177.9095	0.970	2	177.9095	0.970	2	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C[6]-3:C-3:C-2:H-1:	C-2:	C(CC[6]CH)(N)	C(C[6]C[6]2)(CNO)(CN)(H)	N(CC)	C(CC[6]CH)(N)	C(C[6]C[6]2)(CNO)(CN)(H)	N(CC)	179.1170	0.000	1	179.1170	0.000	1	177.3590	6.181	2	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C[6]-3:C-3:C-2:H-1:	C-2:	C(CC[6]CH)(N)	C(C[6]C[6]2)(CN[5]O)(CN)(H)	N(CC)	C(CC[6]CH)(N)	C(C[6]C[6]2)(CN[5]O)(CN)(H)	N(CC)	175.6010	0.000	1	175.6010	0.000	1	177.3590	6.181	2	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C[6a]-3:C-3:C-2:F-1:	C-2:	C(CC[6a]CF)(N)	C(C[6a]C[6a]2)(COO)(CN)(F)	N(CC)	C(CC[6a]CF)(N)	C(C[6a]C[6a]2)(COO)(CN)(F)	N(CC)	178.4680	0.000	1	178.4680	0.000	1	178.4680	0.000	1	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C[6a]-3:C-3:C-2:H-1:	C-2:	C(CC[6a]CH)(N)	C(C[6a]C[6a,6a]C[6a])(CNO)(CN)(H)	N(CC)	C(CC[6a]CH)(N)	C(C[6a]C[6a,6a]C[6a])(CNO)(CN)(H)	N(CC)	177.4830	0.000	1	177.4830	0.000	1	178.1120	0.791	2	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C[6a]-3:C-3:C-2:H-1:	C-2:	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CCO)(CN)(H)	N(CC)	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CCO)(CN)(H)	N(CC)	178.7410	0.000	1	178.7410	0.000	1	178.1120	0.791	2	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C[6a]-3:C[6a]-3:C-2:H-1:	C-2:	C(CC[6a]2H)(N)	C(C[6a]C[6a]2)2(CN)(H)	N(CC)	C(CC[6a]2H)(N)	C(C[6a]C[6a]2)2(CN)(H)	N(CC)	179.2560	0.000	1	179.2560	0.000	1	178.8070	0.403	2	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C[6a]-3:C[6a]-3:C-2:H-1:	C-2:	C(CC[6a]2H)(N)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CN)(H)	N(CC)	C(CC[6a]2H)(N)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CN)(H)	N(CC)	178.3580	0.000	1	178.3580	0.000	1	178.8070	0.403	2	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C[6a]-3:N-3:C-2:H-1:	C-2:	C(CC[6a]HN)(N)	C(C[6a]C[6a,6a]C[6a])(NCH)(CN)(H)	N(CC)	C(CC[6a]HN)(N)	C(C[6a]C[6a,6a]C[6a])(NCH)(CN)(H)	N(CC)	178.6773	0.850	3	178.6773	0.723	3	176.7552	2.472	31	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C[6a]-3:N-3:C-2:H-1:	C-2:	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NCC)(CN)(H)	N(CC)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NCC)(CN)(H)	N(CC)	175.0477	1.712	3	175.0477	2.933	3	176.7552	2.472	31	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C[6a]-3:N-3:C-2:H-1:	C-2:	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NCH)(CN)(H)	N(CC)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NCH)(CN)(H)	N(CC)	176.4814	1.442	10	176.4814	2.081	10	176.7552	2.472	31	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C[6a]-3:N-3:C-2:H-1:	C-2:	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NCO)(CN)(H)	N(CC)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NCO)(CN)(H)	N(CC)	175.6860	0.000	1	175.6860	0.000	1	176.7552	2.472	31	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C[6a]-3:N-3:C-2:H-1:	C-2:	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NC[5]H)(CN)(H)	N(CC)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NC[5]H)(CN)(H)	N(CC)	178.3385	0.790	2	178.3385	0.624	2	176.7552	2.472	31	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C[6a]-3:N-3:C-2:H-1:	C-2:	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NC[6a]H)(CN)(H)	N(CC)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NC[6a]H)(CN)(H)	N(CC)	176.7271	1.437	11	176.7271	2.066	11	176.7552	2.472	31	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	C[6a]-3:N-3:C-2:H-1:	C-2:	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NHS)(CN)(H)	N(CC)	C(CC[6a]HN)(N)	C(C[6a]C[6a]2)(NHS)(CN)(H)	N(CC)	177.0620	0.000	1	177.0620	0.000	1	176.7552	2.472	31	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	N[5]-3:C[6a]-3:C-2:H-1:	C-2:	C(CC[6a]N[5]H)(N)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CN)(H)	N(CC)	C(CC[6a]N[5]H)(N)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CN)(H)	N(CC)	177.5105	1.404	4	177.5105	1.971	4	177.5618	1.332	6	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	N[5]-3:C[6a]-3:C-2:H-1:	C-2:	C(CC[6a]N[5]H)(N)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CN)(H)	N(CC)	C(CC[6a]N[5]H)(N)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CN)(H)	N(CC)	177.0670	0.000	1	177.0670	0.000	1	177.5618	1.332	6	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	N[5]-3:C[6a]-3:C-2:H-1:	C-2:	C(CC[6a]N[5]H)(N)	C(N[5]Si[5,5]N[5])(C[6a]C[6a]2)(CN)(H)	N(CC)	C(CC[6a]N[5]H)(N)	C(N[5]Si[5,5]N[5])(C[6a]C[6a]2)(CN)(H)	N(CC)	178.2620	0.000	1	178.2620	0.000	1	177.5618	1.332	6	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:1:	2:	C-4:N-1:	P-3:P-3:C-2:H-1:	C-2:	C(CHPP)(N)	C(PC[6a]2)2(CN)(H)	N(CC)	C(CHPP)(N)	C(PC[6a]2)2(CN)(H)	N(CC)	177.9520	0.899	2	177.9520	0.809	2	177.9520	0.809	2	177.2659	2.126	59	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:2:	2:	C-4:N-1:	C[5a]-3:C[6a]-3:C-2:C-2:	C-2:	C(CC[5a]C[6a]C)(N)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CN)2	N(CC)	C(CC[5a]C[6a]C)(N)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CN)2	N(CC)	177.3590	0.006	2	177.3590	0.000	2	177.3590	0.000	2	176.0425	5.523	4	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:2:2:	2:	C-4:N-1:	C[6a]-3:C[6]-3:C-2:C-2:	C-2:	C(CC[6a]C[6]C)(N)	C(C[6a]C[6a]2)(C[6]C[6]2)(CN)2	N(CC)	C(CC[6a]C[6]C)(N)	C(C[6a]C[6a]2)(C[6]C[6]2)(CN)2	N(CC)	174.7260	3.104	2	174.7260	9.636	2	174.7260	9.636	2	176.0425	5.523	4	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:3:2:	2:	C-4:N-1:	C[6]-3:C[6a]-3:N-3:C-2:	C-2:	C(CC[6a]C[6]N)(N)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(NCN)(CN)	N(CC)	C(CC[6a]C[6]N)(N)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(NCN)(CN)	N(CC)	173.1600	0.000	1	173.1600	0.000	1	173.1600	0.000	1	175.9083	9.037	8	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:3:2:	2:	C-4:N-1:	C[6a]-3:C-3:C-3:C-2:	C-2:	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CCH)(COO)(CN)	N(CC)	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CCH)(COO)(CN)	N(CC)	178.7230	0.000	1	178.7230	0.000	1	178.7230	0.000	1	175.9083	9.037	8	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:3:2:	2:	C-4:N-1:	C[6a]-3:C-3:N-3:C-2:	C-2:	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(CClC)(NCC)(CN)	N(CC)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(CClC)(NCC)(CN)	N(CC)	170.6330	0.000	1	170.6330	0.000	1	174.5945	8.584	4	175.9083	9.037	8	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:3:2:	2:	C-4:N-1:	C[6a]-3:C-3:N-3:C-2:	C-2:	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(COO)(NCC)(CN)	N(CC)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(COO)(NCC)(CN)	N(CC)	175.0220	0.204	2	175.0220	0.041	2	174.5945	8.584	4	175.9083	9.037	8	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:3:2:	2:	C-4:N-1:	C[6a]-3:C-3:N-3:C-2:	C-2:	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(COO)(NCN)(CN)	N(CC)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(COO)(NCN)(CN)	N(CC)	177.7010	0.000	1	177.7010	0.000	1	174.5945	8.584	4	175.9083	9.037	8	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:3:2:	2:	C-4:N-1:	C[6a]-3:C[6a]-3:C[6]-3:C-2:	C-2:	C(CC[6a]2C[6])(N)	C(C[6a]C[6a]2)2(C[6]C[6]2)(CN)	N(CC)	C(CC[6a]2C[6])(N)	C(C[6a]C[6a]2)2(C[6]C[6]2)(CN)	N(CC)	179.4160	0.000	1	179.4160	0.000	1	179.4160	0.000	1	175.9083	9.037	8	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:3:2:	2:	C-4:N-1:	C[6a]-3:N-3:C-3:C-2:	C-2:	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(CN)	N(CC)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(CN)	N(CC)	177.5890	0.000	1	177.5890	0.000	1	177.5890	0.000	1	175.9083	9.037	8	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:4:2:	2:	C-4:N-1:	C[6]-3:C[6]-3:C-4:C-2:	C-2:	C(CC[6]2C)(N)	C(C[6]C[6]N[6])2(CCHH)(CN)	N(CC)	C(CC[6]2C)(N)	C(C[6]C[6]N[6])2(CCHH)(CN)	N(CC)	175.2665	3.447	2	175.2665	11.883	2	175.2665	11.883	2	175.9151	9.376	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:4:2:	2:	C-4:N-1:	C[6]-3:C[6a]-3:C-4:C-2:	C-2:	C(CC[6a]C[6]C)(N)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(CCHH)(CN)	N(CC)	C(CC[6a]C[6]C)(N)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(CCHH)(CN)	N(CC)	169.4490	0.000	1	169.4490	0.000	1	169.4490	0.000	1	175.9151	9.376	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:4:2:	2:	C-4:N-1:	C[6a]-3:C[6a]-3:C-4:C-2:	C-2:	C(CC[6a]2C)(N)	C(C[6a]C[6a]2)2(CCCH)(CN)	N(CC)	C(CC[6a]2C)(N)	C(C[6a]C[6a]2)2(CCCH)(CN)	N(CC)	178.0210	0.000	1	178.0210	0.000	1	177.2060	5.035	8	175.9151	9.376	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:4:2:	2:	C-4:N-1:	C[6a]-3:C[6a]-3:C-4:C-2:	C-2:	C(CC[6a]2C)(N)	C(C[6a]C[6a]2)2(CCHH)(CN)	N(CC)	C(CC[6a]2C)(N)	C(C[6a]C[6a]2)2(CCHH)(CN)	N(CC)	174.0405	0.969	2	174.0405	0.940	2	177.2060	5.035	8	175.9151	9.376	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:4:2:	2:	C-4:N-1:	C[6a]-3:C[6a]-3:C-4:C-2:	C-2:	C(CC[6a]2C)(N)	C(C[6a]C[6a]2)2(CFFH)(CN)	N(CC)	C(CC[6a]2C)(N)	C(C[6a]C[6a]2)2(CFFH)(CN)	N(CC)	176.0990	0.000	1	176.0990	0.000	1	177.2060	5.035	8	175.9151	9.376	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:4:2:	2:	C-4:N-1:	C[6a]-3:C[6a]-3:C-4:C-2:	C-2:	C(CC[6a]2C)(N)	C(C[6a]C[6a]N[6a])2(CCHH)(CN)	N(CC)	C(CC[6a]2C)(N)	C(C[6a]C[6a]N[6a])2(CCHH)(CN)	N(CC)	178.8618	0.685	4	178.8618	0.469	4	177.2060	5.035	8	175.9151	9.376	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:4:2:	2:	C-4:N-1:	C[6a]-3:N-3:C-4:C-2:	C-2:	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(NC[6]C)(CCCH)(CN)	N(CC)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(NC[6]C)(CCCH)(CN)	N(CC)	172.2370	0.000	1	172.2370	0.000	1	175.1710	17.217	2	175.9151	9.376	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:4:2:	2:	C-4:N-1:	C[6a]-3:N-3:C-4:C-2:	C-2:	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(CN)	N(CC)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(CN)	N(CC)	178.1050	0.000	1	178.1050	0.000	1	175.1710	17.217	2	175.9151	9.376	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:4:2:	2:	C-4:N-1:	N[5]-3:C[6a]-3:C-4:C-2:	C-2:	C(CC[6a]N[5]C)(N)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)(CN)	N(CC)	C(CC[6a]N[5]C)(N)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCHH)(CN)	N(CC)	173.2270	0.000	1	173.2270	0.000	1	173.2270	0.000	1	175.9151	9.376	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:3:4:2:	2:	C-4:N-1:	N[5a]-3:C[6a]-3:C-4:C-2:	C-2:	C(CC[6a]N[5a]C)(N)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCFH)(CN)	N(CC)	C(CC[6a]N[5a]C)(N)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCFH)(CN)	N(CC)	177.5280	0.000	1	177.5280	0.000	1	177.5280	0.000	1	175.9151	9.376	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	C-3:C-4:C-2:H-1:	C-2:	C(CCCH)(N)	C(CC[6a]O)(CCHH)(CN)(H)	N(CC)	C(CCCH)(N)	C(CC[6a]O)(CCHH)(CN)(H)	N(CC)	178.6940	0.000	1	178.6940	0.000	1	178.6940	0.000	1	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	C[5a]-3:C-4:C-2:H-1:	C-2:	C(CC[5a]CH)(N)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CN)(H)	N(CC)	C(CC[5a]CH)(N)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CN)(H)	N(CC)	177.9030	0.000	1	177.9030	0.000	1	177.7067	0.218	4	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	C[5a]-3:C-4:C-2:H-1:	C-2:	C(CC[5a]CH)(N)	C(C[5a]C[5a,6a]C[5a])(CCHN)(CN)(H)	N(CC)	C(CC[5a]CH)(N)	C(C[5a]C[5a,6a]C[5a])(CCHN)(CN)(H)	N(CC)	177.5565	0.749	2	177.5565	0.561	2	177.7067	0.218	4	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	C[5a]-3:C-4:C-2:H-1:	C-2:	C(CC[5a]CH)(N)	C(C[5a]C[5a]N[5a])(CCHH)(CN)(H)	N(CC)	C(CC[5a]CH)(N)	C(C[5a]C[5a]N[5a])(CCHH)(CN)(H)	N(CC)	177.8110	0.000	1	177.8110	0.000	1	177.7067	0.218	4	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	C[6a]-3:C-4:C-2:H-1:	C-2:	C(CC[6a]CH)(N)	C(C[6a]C[6a,6a]C[6a])(CCHO)(CN)(H)	N(CC)	C(CC[6a]CH)(N)	C(C[6a]C[6a,6a]C[6a])(CCHO)(CN)(H)	N(CC)	176.8500	0.000	1	176.8500	0.000	1	177.9984	0.687	29	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	C[6a]-3:C-4:C-2:H-1:	C-2:	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CCHH)(CN)(H)	N(CC)	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CCHH)(CN)(H)	N(CC)	177.8204	0.960	14	177.8204	0.922	14	177.9984	0.687	29	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	C[6a]-3:C-4:C-2:H-1:	C-2:	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CCHO)(CN)(H)	N(CC)	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CCHO)(CN)(H)	N(CC)	177.1820	0.000	1	177.1820	0.000	1	177.9984	0.687	29	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	C[6a]-3:C-4:C-2:H-1:	C-2:	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CC[6]HH)(CN)(H)	N(CC)	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CC[6]HH)(CN)(H)	N(CC)	177.6890	0.000	1	177.6890	0.000	1	177.9984	0.687	29	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	C[6a]-3:C-4:C-2:H-1:	C-2:	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CC[6a]CC)(CN)(H)	N(CC)	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CC[6a]CC)(CN)(H)	N(CC)	178.6950	0.259	2	178.6950	0.067	2	177.9984	0.687	29	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	C[6a]-3:C-4:C-2:H-1:	C-2:	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CC[6a]CH)(CN)(H)	N(CC)	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CC[6a]CH)(CN)(H)	N(CC)	178.4115	0.538	2	178.4115	0.290	2	177.9984	0.687	29	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	C[6a]-3:C-4:C-2:H-1:	C-2:	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CC[6a]HH)(CN)(H)	N(CC)	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CC[6a]HH)(CN)(H)	N(CC)	178.7270	0.000	1	178.7270	0.000	1	177.9984	0.687	29	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	C[6a]-3:C-4:C-2:H-1:	C-2:	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CC[6a]HO)(CN)(H)	N(CC)	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CC[6a]HO)(CN)(H)	N(CC)	178.3490	0.585	6	178.3490	0.342	6	177.9984	0.687	29	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	C[6a]-3:C-4:C-2:H-1:	C-2:	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CH3)(CN)(H)	N(CC)	C(CC[6a]CH)(N)	C(C[6a]C[6a]2)(CH3)(CN)(H)	N(CC)	177.7130	0.000	1	177.7130	0.000	1	177.9984	0.687	29	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	C[6a]-3:C[5]-4:C-2:H-1:	C-2:	C(CC[6a]C[5]H)(N)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CN)(H)	N(CC)	C(CC[6a]C[5]H)(N)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CN)(H)	N(CC)	178.5710	0.000	1	178.5710	0.000	1	178.5710	0.000	1	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	C[6a]-3:C[6]-4:C-2:H-1:	C-2:	C(CC[6a]C[6]H)(N)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CN)(H)	N(CC)	C(CC[6a]C[6]H)(N)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CN)(H)	N(CC)	178.4340	0.000	1	178.4340	0.000	1	178.4340	0.000	1	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	C[6a]-3:P[6]-4:C-2:H-1:	C-2:	C(CC[6a]P[6]H)(N)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CN)(H)	N(CC)	C(CC[6a]P[6]H)(N)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CN)(H)	N(CC)	178.0070	0.000	1	178.0070	0.000	1	178.0070	0.000	1	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	N-3:C-4:C-2:H-1:	C-2:	C(CCHN)(N)	C(NC[6a]C)(CCCH)(CN)(H)	N(CC)	C(CCHN)(N)	C(NC[6a]C)(CCCH)(CN)(H)	N(CC)	178.9230	0.000	1	178.9230	0.000	1	179.0470	0.031	2	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	N-3:C-4:C-2:H-1:	C-2:	C(CCHN)(N)	C(NC[6a]H)(CCHH)(CN)(H)	N(CC)	C(CCHN)(N)	C(NC[6a]H)(CCHH)(CN)(H)	N(CC)	179.1710	0.000	1	179.1710	0.000	1	179.0470	0.031	2	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	N[5]-3:C-4:C-2:H-1:	C-2:	C(CN[5]CH)(N)	C(N[5]C[5]2)(CH3)(CN)(H)	N(CC)	C(CN[5]CH)(N)	C(N[5]C[5]2)(CH3)(CN)(H)	N(CC)	177.7920	0.000	1	177.7920	0.000	1	177.7920	0.000	1	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:1:	2:	C-4:N-1:	N[6]-3:C-4:C-2:H-1:	C-2:	C(CN[6]CH)(N)	C(N[6]C[6]2)(CCCH)(CN)(H)	N(CC)	C(CN[6]CH)(N)	C(N[6]C[6]2)(CCCH)(CN)(H)	N(CC)	175.5070	0.000	1	175.5070	0.000	1	175.5070	0.000	1	177.9970	0.743	41	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:2:	2:	C-4:N-1:	C-3:C-4:C-2:C-2:	C-2:	C(CC3)(N)	C(CC[6a]C)(CCHH)(CN)2	N(CC)	C(CC3)(N)	C(CC[6a]C)(CCHH)(CN)2	N(CC)	175.6845	0.247	2	175.6845	0.061	2	177.1208	1.861	12	176.3283	4.206	23	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:2:	2:	C-4:N-1:	C-3:C-4:C-2:C-2:	C-2:	C(CC3)(N)	C(CC[6a]C)(CH3)(CN)2	N(CC)	C(CC3)(N)	C(CC[6a]C)(CH3)(CN)2	N(CC)	178.1895	0.424	2	178.1895	0.179	2	177.1208	1.861	12	176.3283	4.206	23	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:2:	2:	C-4:N-1:	C-3:C-4:C-2:C-2:	C-2:	C(CC3)(N)	C(CPtN)(CC3)(CN)2	N(CC)	C(CC3)(N)	C(CPtN)(CC3)(CN)2	N(CC)	177.2127	1.402	8	177.2127	1.964	8	177.1208	1.861	12	176.3283	4.206	23	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:2:	2:	C-4:N-1:	C-3:C-4:C-2:O-2:	C-2:	C(CCCO)(N)	C(CC[6a]O)(CCHH)(CN)(OC)	N(CC)	C(CCCO)(N)	C(CC[6a]O)(CCHH)(CN)(OC)	N(CC)	175.4270	0.000	1	175.4270	0.000	1	175.4270	0.000	1	176.3283	4.206	23	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:2:	2:	C-4:N-1:	C[6]-3:C-4:C-2:C-2:	C-2:	C(CC[6]CC)(N)	C(C[6]C[6,6a]C[6])(CC[6a]HH)(CN)2	N(CC)	C(CC[6]CC)(N)	C(C[6]C[6,6a]C[6])(CC[6a]HH)(CN)2	N(CC)	176.6078	0.698	4	176.6078	0.487	4	176.6078	0.487	4	176.3283	4.206	23	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:2:2:	2:	C-4:N-1:	C[6a]-3:C-4:C-2:C-2:	C-2:	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CC[6a]CC)(CN)2	N(CC)	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CC[6a]CC)(CN)2	N(CC)	174.7073	3.039	6	174.7073	9.234	6	174.7073	9.234	6	176.3283	4.206	23	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:3:2:	2:	C-4:N-1:	C[6a]-3:C-4:C-3:C-2:	C-2:	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CCCH)(COO)(CN)	N(CC)	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CCCH)(COO)(CN)	N(CC)	175.8880	0.000	1	175.8880	0.000	1	177.1426	0.898	9	176.9688	0.921	19	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:3:2:	2:	C-4:N-1:	C[6a]-3:C-4:C-3:C-2:	C-2:	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	N(CC)	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CCHH)(CCO)(CN)	N(CC)	177.5497	0.942	3	177.5497	0.887	3	177.1426	0.898	9	176.9688	0.921	19	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:3:2:	2:	C-4:N-1:	C[6a]-3:C-4:C-3:C-2:	C-2:	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	N(CC)	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CH3)(CCO)(CN)	N(CC)	177.1492	0.914	5	177.1492	0.835	5	177.1426	0.898	9	176.9688	0.921	19	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:3:2:	2:	C-4:N-1:	C[6a]-3:C-4:N-3:C-2:	C-2:	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(CCHH)(NCH)(CN)	N(CC)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(CCHH)(NCH)(CN)	N(CC)	177.3290	0.960	2	177.3290	0.922	2	177.4948	0.631	4	176.9688	0.921	19	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:3:2:	2:	C-4:N-1:	C[6a]-3:C-4:N-3:C-2:	C-2:	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(CF3)(NCH)(CN)	N(CC)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(CF3)(NCH)(CN)	N(CC)	177.0040	0.000	1	177.0040	0.000	1	177.4948	0.631	4	176.9688	0.921	19	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:3:2:	2:	C-4:N-1:	C[6a]-3:C-4:N-3:C-2:	C-2:	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(CF3)(NHS)(CN)	N(CC)	C(CC[6a]CN)(N)	C(C[6a]C[6a]2)(CF3)(NHS)(CN)	N(CC)	178.3170	0.000	1	178.3170	0.000	1	177.4948	0.631	4	176.9688	0.921	19	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:3:2:	2:	C-4:N-1:	C[6a]-3:C[5]-4:C-3:C-2:	C-2:	C(CC[6a]C[5]C)(N)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(CN)	N(CC)	C(CC[6a]C[5]C)(N)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(CN)	N(CC)	176.1260	0.000	1	176.1260	0.000	1	176.1260	0.000	1	176.9688	0.921	19	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:3:2:	2:	C-4:N-1:	C[6a]-3:C[6]-4:C-3:C-2:	C-2:	C(CC[6a]C[6]C)(N)	C(C[6a]C[6a]2)(C[6]C[6]2H)(COO)(CN)	N(CC)	C(CC[6a]C[6]C)(N)	C(C[6a]C[6a]2)(C[6]C[6]2H)(COO)(CN)	N(CC)	176.4040	0.976	5	176.4040	0.953	5	176.4040	0.953	5	176.9688	0.921	19	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:4:2:	2:	C-4:N-1:	C[6a]-3:C-4:C-4:C-2:	C-2:	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CC[6a]2C)(CC[6a]HH)(CN)	N(CC)	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CC[6a]2C)(CC[6a]HH)(CN)	N(CC)	179.5930	0.000	1	179.5930	0.000	1	177.7870	2.455	7	177.4006	2.973	20	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:4:2:	2:	C-4:N-1:	C[6a]-3:C-4:C-4:C-2:	C-2:	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(CN)	N(CC)	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(CN)	N(CC)	179.6740	0.000	1	179.6740	0.000	1	177.7870	2.455	7	177.4006	2.973	20	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:4:2:	2:	C-4:N-1:	C[6a]-3:C-4:C-4:C-2:	C-2:	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(CN)	N(CC)	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CC[6a]HN)(CCHH)(CN)	N(CC)	177.0680	0.000	1	177.0680	0.000	1	177.7870	2.455	7	177.4006	2.973	20	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:4:2:	2:	C-4:N-1:	C[6a]-3:C-4:C-4:C-2:	C-2:	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CH3)2(CN)	N(CC)	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CH3)2(CN)	N(CC)	178.0125	1.044	2	178.0125	1.091	2	177.7870	2.455	7	177.4006	2.973	20	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:4:2:	2:	C-4:N-1:	C[6a]-3:C-4:C-4:C-2:	C-2:	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(CN)	N(CC)	C(CC[6a]CC)(N)	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(CN)	N(CC)	175.6650	0.000	1	175.6650	0.000	1	177.7870	2.455	7	177.4006	2.973	20	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:4:2:	2:	C-4:N-1:	C[6a]-3:C-4:C-4:C-2:	C-2:	C(CC[6a]CC)(N)	C(C[6a]C[6a]N[6a])(CC[5]HH)2(CN)	N(CC)	C(CC[6a]CC)(N)	C(C[6a]C[6a]N[6a])(CC[5]HH)2(CN)	N(CC)	176.4840	0.000	1	176.4840	0.000	1	177.7870	2.455	7	177.4006	2.973	20	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:4:2:	2:	C-4:N-1:	C[6a]-3:C[5]-4:C-4:C-2:	C-2:	C(CC[6a]C[5]C)(N)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	N(CC)	C(CC[6a]C[5]C)(N)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	N(CC)	175.5460	0.829	5	175.5460	0.687	5	175.5460	0.687	5	177.4006	2.973	20	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:4:2:	2:	C-4:N-1:	C[6a]-3:C[6]-4:C-4:C-2:	C-2:	C(CC[6a]C[6]C)(N)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(CN)	N(CC)	C(CC[6a]C[6]C)(N)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(CN)	N(CC)	178.0770	0.000	1	178.0770	0.000	1	178.0770	0.000	1	177.4006	2.973	20	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:4:2:	2:	C-4:N-1:	C[6a]-3:C[6]-4:S-4:C-2:	C-2:	C(CC[6a]C[6]S)(N)	C(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)(CN)	N(CC)	C(CC[6a]C[6]S)(N)	C(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)(CN)	N(CC)	178.9080	0.075	2	178.9080	0.006	2	178.9080	0.006	2	177.4006	2.973	20	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:4:2:	2:	C-4:N-1:	C[6a]-3:S-4:C-4:C-2:	C-2:	C(CC[6a]CS)(N)	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(CN)	N(CC)	C(CC[6a]CS)(N)	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(CN)	N(CC)	178.5465	0.712	2	178.5465	0.507	2	178.5465	0.507	2	177.4006	2.973	20	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:4:2:	2:	C-4:N-1:	N-3:C-4:C-4:C-2:	C-2:	C(CCCN)(N)	C(NC[6]C)(CCCH)(CHHN)(CN)	N(CC)	C(CCCN)(N)	C(NC[6]C)(CCCH)(CHHN)(CN)	N(CC)	174.7420	0.000	1	174.7420	0.000	1	176.6930	7.613	2	177.4006	2.973	20	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:4:2:	2:	C-4:N-1:	N-3:C-4:C-4:C-2:	C-2:	C(CCCN)(N)	C(NC[6a]H)(CH3)2(CN)	N(CC)	C(CCCN)(N)	C(NC[6a]H)(CH3)2(CN)	N(CC)	178.6440	0.000	1	178.6440	0.000	1	176.6930	7.613	2	177.4006	2.973	20	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	3:4:4:2:	2:	C-4:N-1:	N[6]-3:C-4:C-4:C-2:	C-2:	C(CN[6]CC)(N)	C(N[6]C[6,6a]2)(CH3)2(CN)	N(CC)	C(CN[6]CC)(N)	C(N[6]C[6,6a]2)(CH3)2(CN)	N(CC)	179.4010	0.000	1	179.4010	0.000	1	179.4010	0.000	1	177.4006	2.973	20	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	B[5a]-4:C-2:H-1:H-1:	C-2:	C(CB[5a]HH)(N)	C(B[5a]N[5a,6a]2C[5])(CN)(H)2	N(CC)	C(CB[5a]HH)(N)	C(B[5a]N[5a,6a]2C[5])(CN)(H)2	N(CC)	178.1540	0.000	1	178.1540	0.000	1	178.1540	0.000	1	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:Cl-1:H-1:	C-2:	C(CClCH)(N)	C(CCHH)(CN)(Cl)(H)	N(CC)	C(CClCH)(N)	C(CCHH)(CN)(Cl)(H)	N(CC)	178.4850	0.000	1	178.4850	0.000	1	178.4850	0.000	1	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:F-1:F-1:	C-2:	C(CCFF)(N)	C(CCFF)(CN)(F)2	N(CC)	C(CCFF)(N)	C(CCFF)(CN)(F)2	N(CC)	178.0230	0.000	1	178.0230	0.000	1	178.0230	0.000	1	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:F-1:H-1:	C-2:	C(CCFH)(N)	C(CCHH)(CN)(F)(H)	N(CC)	C(CCFH)(N)	C(CCHH)(CN)(F)(H)	N(CC)	179.3300	0.000	1	179.3300	0.000	1	179.3300	0.000	1	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC3)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC3)(CN)(H)2	N(CC)	178.2285	2.075	4	178.2285	4.305	4	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CCCH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CCCH)(CN)(H)2	N(CC)	178.1470	0.000	1	178.1470	0.000	1	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CCHH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CCHH)(CN)(H)2	N(CC)	177.7620	2.924	87	177.7620	8.552	87	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CCHN)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CCHN)(CN)(H)2	N(CC)	178.8610	0.513	2	178.8610	0.264	2	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CCHO)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CCHO)(CN)(H)2	N(CC)	178.5959	1.563	7	178.5959	2.442	7	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[3,3,5,3x6]HH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[3,3,5,3x6]HH)(CN)(H)2	N(CC)	178.0435	0.767	2	178.0435	0.589	2	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[3]HH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[3]HH)(CN)(H)2	N(CC)	178.9630	0.000	1	178.9630	0.000	1	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[5,5]HH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[5,5]HH)(CN)(H)2	N(CC)	179.1100	0.000	1	179.1100	0.000	1	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[5]CC)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[5]CC)(CN)(H)2	N(CC)	178.1250	0.151	2	178.1250	0.023	2	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[5]CH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[5]CH)(CN)(H)2	N(CC)	179.0735	0.235	2	179.0735	0.055	2	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[5]HH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[5]HH)(CN)(H)2	N(CC)	178.0513	0.899	11	178.0513	0.808	11	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[5a]CC)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[5a]CC)(CN)(H)2	N(CC)	176.9140	1.196	2	176.9140	1.431	2	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[5a]HH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[5a]HH)(CN)(H)2	N(CC)	177.7000	0.000	1	177.7000	0.000	1	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[6,6]HH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[6,6]HH)(CN)(H)2	N(CC)	177.5230	0.000	1	177.5230	0.000	1	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[6]HH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[6]HH)(CN)(H)2	N(CC)	177.9351	0.912	15	177.9351	0.831	15	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[6a]2H)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[6a]2H)(CN)(H)2	N(CC)	178.9680	0.000	1	178.9680	0.000	1	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[6a]CH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[6a]CH)(CN)(H)2	N(CC)	178.3294	1.953	5	178.3294	3.813	5	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[6a]CN)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[6a]CN)(CN)(H)2	N(CC)	177.6780	0.000	1	177.6780	0.000	1	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[6a]HH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[6a]HH)(CN)(H)2	N(CC)	177.6880	1.184	5	177.6880	1.402	5	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CC[6a]HO)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CC[6a]HO)(CN)(H)2	N(CC)	177.3090	0.000	1	177.3090	0.000	1	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CCoHH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CCoHH)(CN)(H)2	N(CC)	177.7825	0.967	4	177.7825	0.935	4	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CH3)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CH3)(CN)(H)2	N(CC)	178.1624	1.081	16	178.1624	1.169	16	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CHHN)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CHHN)(CN)(H)2	N(CC)	177.7042	1.441	48	177.7042	2.078	48	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CHHP)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CHHP)(CN)(H)2	N(CC)	178.0007	1.500	18	178.0007	2.251	18	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CHHS)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CHHS)(CN)(H)2	N(CC)	178.3135	0.801	39	178.3135	0.641	39	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CHNN)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CHNN)(CN)(H)2	N(CC)	176.4770	0.000	1	176.4770	0.000	1	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CN[5]HH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CN[5]HH)(CN)(H)2	N(CC)	178.4167	0.855	7	178.4167	0.732	7	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CN[5a]HH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CN[5a]HH)(CN)(H)2	N(CC)	179.0995	0.288	8	179.0995	0.083	8	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CN[6]HH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CN[6]HH)(CN)(H)2	N(CC)	176.3840	0.000	1	176.3840	0.000	1	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CN[6a]HH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CN[6a]HH)(CN)(H)2	N(CC)	178.6178	0.486	4	178.6178	0.236	4	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CP[4]HH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CP[4]HH)(CN)(H)2	N(CC)	179.1285	0.013	2	179.1285	0.000	2	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CSiHH)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CSiHH)(CN)(H)2	N(CC)	178.3057	0.529	4	178.3057	0.280	4	178.0059	3.435	304	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[5,5,6]-4:C-2:H-1:H-1:	C-2:	C(CC[5,5,6]HH)(N)	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CN)(H)2	N(CC)	C(CC[5,5,6]HH)(N)	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CN)(H)2	N(CC)	178.0280	0.000	1	178.0280	0.000	1	178.0280	0.000	1	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[5,5]-4:C-2:H-1:H-1:	C-2:	C(CC[5,5]HH)(N)	C(C[5,5]C[5,6a]N[5,5]C[5])(CN)(H)2	N(CC)	C(CC[5,5]HH)(N)	C(C[5,5]C[5,6a]N[5,5]C[5])(CN)(H)2	N(CC)	179.2540	0.000	1	179.2540	0.000	1	179.2540	0.000	1	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[5,6]-4:C-2:H-1:H-1:	C-2:	C(CC[5,6]HH)(N)	C(C[5,6]C[5,6]C[6]N[5])(CN)(H)2	N(CC)	C(CC[5,6]HH)(N)	C(C[5,6]C[5,6]C[6]N[5])(CN)(H)2	N(CC)	179.2110	0.000	1	179.2110	0.000	1	178.7225	0.477	2	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[5,6]-4:C-2:H-1:H-1:	C-2:	C(CC[5,6]HH)(N)	C(C[5,6]O[5,6]C[6]O[5])(CN)(H)2	N(CC)	C(CC[5,6]HH)(N)	C(C[5,6]O[5,6]C[6]O[5])(CN)(H)2	N(CC)	178.2340	0.000	1	178.2340	0.000	1	178.7225	0.477	2	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[5]-4:C-2:H-1:H-1:	C-2:	C(CC[5]HH)(N)	C(C[5]C[5,6a]C[5]C)(CN)(H)2	N(CC)	C(CC[5]HH)(N)	C(C[5]C[5,6a]C[5]C)(CN)(H)2	N(CC)	179.4540	0.000	1	179.4540	0.000	1	178.7343	0.403	12	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[5]-4:C-2:H-1:H-1:	C-2:	C(CC[5]HH)(N)	C(C[5]C[5,6a]C[5]O)(CN)(H)2	N(CC)	C(CC[5]HH)(N)	C(C[5]C[5,6a]C[5]O)(CN)(H)2	N(CC)	178.2685	0.052	2	178.2685	0.003	2	178.7343	0.403	12	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[5]-4:C-2:H-1:H-1:	C-2:	C(CC[5]HH)(N)	C(C[5]C[5,6a]N[5,5]H)(CN)(H)2	N(CC)	C(CC[5]HH)(N)	C(C[5]C[5,6a]N[5,5]H)(CN)(H)2	N(CC)	179.3360	0.000	1	179.3360	0.000	1	178.7343	0.403	12	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[5]-4:C-2:H-1:H-1:	C-2:	C(CC[5]HH)(N)	C(C[5]C[5,6a]N[5]H)(CN)(H)2	N(CC)	C(CC[5]HH)(N)	C(C[5]C[5,6a]N[5]H)(CN)(H)2	N(CC)	178.8010	0.000	1	178.8010	0.000	1	178.7343	0.403	12	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[5]-4:C-2:H-1:H-1:	C-2:	C(CC[5]HH)(N)	C(C[5]C[5]2C)(CN)(H)2	N(CC)	C(CC[5]HH)(N)	C(C[5]C[5]2C)(CN)(H)2	N(CC)	177.9050	0.000	1	177.9050	0.000	1	178.7343	0.403	12	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[5]-4:C-2:H-1:H-1:	C-2:	C(CC[5]HH)(N)	C(C[5]C[5]2Fe)(CN)(H)2	N(CC)	C(CC[5]HH)(N)	C(C[5]C[5]2Fe)(CN)(H)2	N(CC)	178.2830	0.000	1	178.2830	0.000	1	178.7343	0.403	12	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[5]-4:C-2:H-1:H-1:	C-2:	C(CC[5]HH)(N)	C(C[5]C[5]2H)(CN)(H)2	N(CC)	C(CC[5]HH)(N)	C(C[5]C[5]2H)(CN)(H)2	N(CC)	178.6180	0.000	1	178.6180	0.000	1	178.7343	0.403	12	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[5]-4:C-2:H-1:H-1:	C-2:	C(CC[5]HH)(N)	C(C[5]C[5]O[5]H)(CN)(H)2	N(CC)	C(CC[5]HH)(N)	C(C[5]C[5]O[5]H)(CN)(H)2	N(CC)	178.7310	0.807	3	178.7310	0.652	3	178.7343	0.403	12	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[5]-4:C-2:H-1:H-1:	C-2:	C(CC[5]HH)(N)	C(C[5]C[5]O[5]S)(CN)(H)2	N(CC)	C(CC[5]HH)(N)	C(C[5]C[5]O[5]S)(CN)(H)2	N(CC)	179.6840	0.000	1	179.6840	0.000	1	178.7343	0.403	12	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[6,6]-4:C-2:H-1:H-1:	C-2:	C(CC[6,6]HH)(N)	C(C[6,6]C[6,6]C[6]2)(CN)(H)2	N(CC)	C(CC[6,6]HH)(N)	C(C[6,6]C[6,6]C[6]2)(CN)(H)2	N(CC)	179.4510	0.000	1	179.4510	0.000	1	179.4510	0.000	1	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[6]-4:C-2:H-1:H-1:	C-2:	C(CC[6]HH)(N)	C(C[6]C[6,6]C[6]C)(CN)(H)2	N(CC)	C(CC[6]HH)(N)	C(C[6]C[6,6]C[6]C)(CN)(H)2	N(CC)	177.9340	0.000	1	177.9340	0.000	1	178.5065	0.896	39	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[6]-4:C-2:H-1:H-1:	C-2:	C(CC[6]HH)(N)	C(C[6]C[6,6]C[6]H)(CN)(H)2	N(CC)	C(CC[6]HH)(N)	C(C[6]C[6,6]C[6]H)(CN)(H)2	N(CC)	178.4019	0.925	10	178.4019	0.855	10	178.5065	0.896	39	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[6]-4:C-2:H-1:H-1:	C-2:	C(CC[6]HH)(N)	C(C[6]C[6,6a]C[6]C)(CN)(H)2	N(CC)	C(CC[6]HH)(N)	C(C[6]C[6,6a]C[6]C)(CN)(H)2	N(CC)	179.7928	0.074	5	179.7928	0.005	5	178.5065	0.896	39	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[6]-4:C-2:H-1:H-1:	C-2:	C(CC[6]HH)(N)	C(C[6]C[6,6a]C[6]H)(CN)(H)2	N(CC)	C(CC[6]HH)(N)	C(C[6]C[6,6a]C[6]H)(CN)(H)2	N(CC)	178.8295	0.848	4	178.8295	0.718	4	178.5065	0.896	39	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[6]-4:C-2:H-1:H-1:	C-2:	C(CC[6]HH)(N)	C(C[6]C[6,6a]N[5,6]H)(CN)(H)2	N(CC)	C(CC[6]HH)(N)	C(C[6]C[6,6a]N[5,6]H)(CN)(H)2	N(CC)	178.0910	0.692	2	178.0910	0.478	2	178.5065	0.896	39	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[6]-4:C-2:H-1:H-1:	C-2:	C(CC[6]HH)(N)	C(C[6]C[6,6a]N[6]C)(CN)(H)2	N(CC)	C(CC[6]HH)(N)	C(C[6]C[6,6a]N[6]C)(CN)(H)2	N(CC)	177.7350	0.817	2	177.7350	0.668	2	178.5065	0.896	39	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[6]-4:C-2:H-1:H-1:	C-2:	C(CC[6]HH)(N)	C(C[6]C[6,6a]N[6]H)(CN)(H)2	N(CC)	C(CC[6]HH)(N)	C(C[6]C[6,6a]N[6]H)(CN)(H)2	N(CC)	178.3040	0.000	1	178.3040	0.000	1	178.5065	0.896	39	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[6]-4:C-2:H-1:H-1:	C-2:	C(CC[6]HH)(N)	C(C[6]C[6]2H)(CN)(H)2	N(CC)	C(CC[6]HH)(N)	C(C[6]C[6]2H)(CN)(H)2	N(CC)	177.4092	1.189	4	177.4092	1.414	4	178.5065	0.896	39	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[6]-4:C-2:H-1:H-1:	C-2:	C(CC[6]HH)(N)	C(C[6]C[6]N[6]H)(CN)(H)2	N(CC)	C(CC[6]HH)(N)	C(C[6]C[6]N[6]H)(CN)(H)2	N(CC)	179.0560	0.000	1	179.0560	0.000	1	178.5065	0.896	39	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[6]-4:C-2:H-1:H-1:	C-2:	C(CC[6]HH)(N)	C(C[6]C[6]O[6]C)(CN)(H)2	N(CC)	C(CC[6]HH)(N)	C(C[6]C[6]O[6]C)(CN)(H)2	N(CC)	178.5320	0.000	1	178.5320	0.000	1	178.5065	0.896	39	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[6]-4:C-2:H-1:H-1:	C-2:	C(CC[6]HH)(N)	C(C[6]C[6]O[6]H)(CN)(H)2	N(CC)	C(CC[6]HH)(N)	C(C[6]C[6]O[6]H)(CN)(H)2	N(CC)	178.5570	0.041	2	178.5570	0.002	2	178.5065	0.896	39	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	C[6]-4:C-2:H-1:H-1:	C-2:	C(CC[6]HH)(N)	C(C[6]N[5,6]C[6]H)(CN)(H)2	N(CC)	C(CC[6]HH)(N)	C(C[6]N[5,6]C[6]H)(CN)(H)2	N(CC)	178.5375	0.767	6	178.5375	0.588	6	178.5065	0.896	39	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	Ge-4:C-2:H-1:H-1:	C-2:	C(CGeHH)(N)	C(GeC[6a]3)(CN)(H)2	N(CC)	C(CGeHH)(N)	C(GeC[6a]3)(CN)(H)2	N(CC)	178.8860	0.000	1	178.8860	0.000	1	178.8860	0.000	1	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	N-4:C-2:H-1:H-1:	C-2:	C(CHHN)(N)	C(NCuCC)(CN)(H)2	N(CC)	C(CHHN)(N)	C(NCuCC)(CN)(H)2	N(CC)	171.7210	0.000	1	171.7210	0.000	1	176.7605	11.698	4	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	N-4:C-2:H-1:H-1:	C-2:	C(CHHN)(N)	C(NH3)(CN)(H)2	N(CC)	C(CHHN)(N)	C(NH3)(CN)(H)2	N(CC)	178.4403	0.785	3	178.4403	0.616	3	176.7605	11.698	4	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	N[3x6]-4:C-2:H-1:H-1:	C-2:	C(CN[3x6]HH)(N)	C(N[3x6]C[6,6]3)(CN)(H)2	N(CC)	C(CN[3x6]HH)(N)	C(N[3x6]C[6,6]3)(CN)(H)2	N(CC)	177.7000	1.113	9	177.7000	1.238	9	177.7000	1.238	9	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	N[6]-4:C-2:H-1:H-1:	C-2:	C(CN[6]HH)(N)	C(N[6]C[6]2C)(CN)(H)2	N(CC)	C(CN[6]HH)(N)	C(N[6]C[6]2C)(CN)(H)2	N(CC)	177.9425	0.202	2	177.9425	0.041	2	177.9425	0.041	2	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:1:1:	2:	C-4:N-1:	P-4:C-2:H-1:H-1:	C-2:	C(CHHP)(N)	C(PC[6a]3)(CN)(H)2	N(CC)	C(CHHP)(N)	C(PC[6a]3)(CN)(H)2	N(CC)	178.5520	0.000	1	178.5520	0.000	1	178.5520	0.000	1	178.0792	3.036	381	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C-4:C-2:C-2:H-1:	C-2:	C(CCCH)(N)	C(CC3)(CN)2(H)	N(CC)	C(CCCH)(N)	C(CC3)(CN)2(H)	N(CC)	178.5480	0.992	4	178.5480	0.984	4	178.3497	0.612	25	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C-4:C-2:C-2:H-1:	C-2:	C(CCCH)(N)	C(CCHH)(CC)(CN)(H)	N(CC)	C(CCCH)(N)	C(CCHH)(CC)(CN)(H)	N(CC)	178.7730	0.802	2	178.7730	0.643	2	178.3497	0.612	25	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C-4:C-2:C-2:H-1:	C-2:	C(CCCH)(N)	C(CCHH)(CN)2(H)	N(CC)	C(CCCH)(N)	C(CCHH)(CN)2(H)	N(CC)	178.5687	0.585	4	178.5687	0.342	4	178.3497	0.612	25	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C-4:C-2:C-2:H-1:	C-2:	C(CCCH)(N)	C(CC[6a]3)(CN)2(H)	N(CC)	C(CCCH)(N)	C(CC[6a]3)(CN)2(H)	N(CC)	178.3723	0.925	4	178.3723	0.856	4	178.3497	0.612	25	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C-4:C-2:C-2:H-1:	C-2:	C(CCCH)(N)	C(CC[6a]CH)(CN)2(H)	N(CC)	C(CCCH)(N)	C(CC[6a]CH)(CN)2(H)	N(CC)	178.1517	1.214	4	178.1517	1.473	4	178.3497	0.612	25	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C-4:C-2:C-2:H-1:	C-2:	C(CCCH)(N)	C(CC[6a]C[6]H)(CN)2(H)	N(CC)	C(CCCH)(N)	C(CC[6a]C[6]H)(CN)2(H)	N(CC)	178.1352	0.581	5	178.1352	0.337	5	178.3497	0.612	25	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C-4:C-2:C-2:H-1:	C-2:	C(CCCH)(N)	C(CC[6a]HH)(CN)2(H)	N(CC)	C(CCCH)(N)	C(CC[6a]HH)(CN)2(H)	N(CC)	177.9790	0.600	2	177.9790	0.360	2	178.3497	0.612	25	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C-4:C-2:N-2:H-1:	C-2:	C(CCHN)(N)	C(CC3)(CN)(NC)(H)	N(CC)	C(CCHN)(N)	C(CC3)(CN)(NC)(H)	N(CC)	178.2485	0.565	2	178.2485	0.319	2	178.2485	0.319	2	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C-4:C-2:O-2:H-1:	C-2:	C(CCHO)(N)	C(CCHH)(CN)(OS)(H)	N(CC)	C(CCHO)(N)	C(CCHH)(CN)(OS)(H)	N(CC)	178.3810	0.000	1	178.3810	0.000	1	178.3953	0.233	9	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C-4:C-2:O-2:H-1:	C-2:	C(CCHO)(N)	C(CCHO)(CN)(OC)(H)	N(CC)	C(CCHO)(N)	C(CCHO)(CN)(OC)(H)	N(CC)	178.1300	0.594	4	178.1300	0.352	4	178.3953	0.233	9	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C-4:C-2:O-2:H-1:	C-2:	C(CCHO)(N)	C(CCHO)(CN)(OH)(H)	N(CC)	C(CCHO)(N)	C(CCHO)(CN)(OH)(H)	N(CC)	178.5450	0.000	1	178.5450	0.000	1	178.3953	0.233	9	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C-4:C-2:O-2:H-1:	C-2:	C(CCHO)(N)	C(CC[5]HH)(CN)(OC)(H)	N(CC)	C(CCHO)(N)	C(CC[5]HH)(CN)(OC)(H)	N(CC)	178.7040	0.331	3	178.7040	0.110	3	178.3953	0.233	9	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C[3]-4:C-2:O-2:H-1:	C-2:	C(CC[3]HO)(N)	C(C[3]C[3]2C)(CN)(OH)(H)	N(CC)	C(CC[3]HO)(N)	C(C[3]C[3]2C)(CN)(OH)(H)	N(CC)	179.0070	0.000	1	179.0070	0.000	1	179.0070	0.000	1	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C[3x6]-4:C-2:N-2:H-1:	C-2:	C(CC[3x6]HN)(N)	C(C[3x6]C[6,6]3)(CN)(NC)(H)	N(CC)	C(CC[3x6]HN)(N)	C(C[3x6]C[6,6]3)(CN)(NC)(H)	N(CC)	178.5820	0.000	1	178.5820	0.000	1	178.5820	0.000	1	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C[5,5]-4:C-2:O-2:H-1:	C-2:	C(CC[5,5]HO)(N)	C(C[5,5]C[5,5]O[5]2)(CN)(OS)(H)	N(CC)	C(CC[5,5]HO)(N)	C(C[5,5]C[5,5]O[5]2)(CN)(OS)(H)	N(CC)	177.1020	0.000	1	177.1020	0.000	1	177.1020	0.000	1	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C[5]-4:C-2:C-2:H-1:	C-2:	C(CC[5]CH)(N)	C(C[5]C[5,6a]2C[6])(CN)2(H)	N(CC)	C(CC[5]CH)(N)	C(C[5]C[5,6a]2C[6])(CN)2(H)	N(CC)	178.8215	0.455	2	178.8215	0.207	2	177.4471	1.667	10	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C[5]-4:C-2:C-2:H-1:	C-2:	C(CC[5]CH)(N)	C(C[5]C[5,6a]C[5]C)(CN)2(H)	N(CC)	C(CC[5]CH)(N)	C(C[5]C[5,6a]C[5]C)(CN)2(H)	N(CC)	177.1035	1.200	8	177.1035	1.439	8	177.4471	1.667	10	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C[6,6]-4:C-2:C-2:H-1:	C-2:	C(CC[6,6]CH)(N)	C(C[6,6]C[3x6]2C)(CN)2(H)	N(CC)	C(CC[6,6]CH)(N)	C(C[6,6]C[3x6]2C)(CN)2(H)	N(CC)	177.0770	2.534	2	177.0770	6.423	2	177.9815	1.749	8	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C[6,6]-4:C-2:C-2:H-1:	C-2:	C(CC[6,6]CH)(N)	C(C[6,6]C[6,6]C[6]2)(CN)2(H)	N(CC)	C(CC[6,6]CH)(N)	C(C[6,6]C[6,6]C[6]2)(CN)2(H)	N(CC)	178.3222	1.063	4	178.3222	1.131	4	177.9815	1.749	8	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C[6,6]-4:C-2:C-2:H-1:	C-2:	C(CC[6,6]CH)(N)	C(C[6,6]C[6,6a]C[6,6]C[6])(CN)2(H)	N(CC)	C(CC[6,6]CH)(N)	C(C[6,6]C[6,6a]C[6,6]C[6])(CN)2(H)	N(CC)	178.2045	0.476	2	178.2045	0.226	2	177.9815	1.749	8	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	C[6]-4:C-2:C-2:H-1:	C-2:	C(CC[6]CH)(N)	C(C[6]C[6,6a]C[6]H)(CN)2(H)	N(CC)	C(CC[6]CH)(N)	C(C[6]C[6,6a]C[6]H)(CN)2(H)	N(CC)	177.9485	0.885	2	177.9485	0.783	2	177.9485	0.783	2	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:2:2:1:	2:	C-4:N-1:	N-4:C-2:C-2:H-1:	C-2:	C(CCHN)(N)	C(NH3)(CN)2(H)	N(CC)	C(CCHN)(N)	C(NH3)(CN)2(H)	N(CC)	178.6590	1.119	2	178.6590	1.251	2	178.6590	1.251	2	178.1480	0.925	61	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C-4:C-3:C-2:H-1:	C-2:	C(CCCH)(N)	C(CB[5]HH)(CCH)(CN)(H)	N(CC)	C(CCCH)(N)	C(CB[5]HH)(CCH)(CN)(H)	N(CC)	177.7885	0.011	2	177.7885	0.000	2	177.9491	0.083	7	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C-4:C-3:C-2:H-1:	C-2:	C(CCCH)(N)	C(CC[6a]CH)(COO)(CN)(H)	N(CC)	C(CCCH)(N)	C(CC[6a]CH)(COO)(CN)(H)	N(CC)	177.9090	0.000	1	177.9090	0.000	1	177.9491	0.083	7	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C-4:C-3:C-2:H-1:	C-2:	C(CCCH)(N)	C(CC[6a]HH)(CC[5a]O)(CN)(H)	N(CC)	C(CCCH)(N)	C(CC[6a]HH)(CC[5a]O)(CN)(H)	N(CC)	178.0395	0.370	4	178.0395	0.137	4	177.9491	0.083	7	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C-4:N-3:C-2:H-1:	C-2:	C(CCHN)(N)	C(CC3)(NHS)(CN)(H)	N(CC)	C(CCHN)(N)	C(CC3)(NHS)(CN)(H)	N(CC)	178.5890	0.000	1	178.5890	0.000	1	177.4787	1.446	14	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C-4:N-3:C-2:H-1:	C-2:	C(CCHN)(N)	C(CCCH)(NCN)(CN)(H)	N(CC)	C(CCHN)(N)	C(CCCH)(NCN)(CN)(H)	N(CC)	178.4380	0.000	1	178.4380	0.000	1	177.4787	1.446	14	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C-4:N-3:C-2:H-1:	C-2:	C(CCHN)(N)	C(CCHH)(NCC)(CN)(H)	N(CC)	C(CCHN)(N)	C(CCHH)(NCC)(CN)(H)	N(CC)	177.1165	0.216	2	177.1165	0.047	2	177.4787	1.446	14	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C-4:N-3:C-2:H-1:	C-2:	C(CCHN)(N)	C(CCHH)(NCH)(CN)(H)	N(CC)	C(CCHN)(N)	C(CCHH)(NCH)(CN)(H)	N(CC)	177.9465	0.132	2	177.9465	0.017	2	177.4787	1.446	14	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C-4:N-3:C-2:H-1:	C-2:	C(CCHN)(N)	C(CCHH)(NHS)(CN)(H)	N(CC)	C(CCHN)(N)	C(CCHH)(NHS)(CN)(H)	N(CC)	177.8655	0.047	2	177.8655	0.002	2	177.4787	1.446	14	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C-4:N-3:C-2:H-1:	C-2:	C(CCHN)(N)	C(CCHN)(NCC)(CN)(H)	N(CC)	C(CCHN)(N)	C(CCHN)(NCC)(CN)(H)	N(CC)	176.4350	2.330	3	176.4350	5.427	3	177.4787	1.446	14	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C-4:N-3:C-2:H-1:	C-2:	C(CCHN)(N)	C(CC[6a]CH)(NHS)(CN)(H)	N(CC)	C(CCHN)(N)	C(CC[6a]CH)(NHS)(CN)(H)	N(CC)	177.5043	0.852	3	177.5043	0.725	3	177.4787	1.446	14	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C[3x6]-4:C-3:C-2:H-1:	C-2:	C(CC[3x6]CH)(N)	C(C[3x6]C[6,6]3)(CBrC)(CN)(H)	N(CC)	C(CC[3x6]CH)(N)	C(C[3x6]C[6,6]3)(CBrC)(CN)(H)	N(CC)	178.2470	0.000	1	178.2470	0.000	1	178.2470	0.000	1	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C[5]-4:C-3:C-2:H-1:	C-2:	C(CC[5]CH)(N)	C(C[5]C[5,6a]C[5]C)(COO)(CN)(H)	N(CC)	C(CC[5]CH)(N)	C(C[5]C[5,6a]C[5]C)(COO)(CN)(H)	N(CC)	179.3420	0.000	1	179.3420	0.000	1	179.3420	0.000	1	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C[5]-4:C[6a]-3:C-2:H-1:	C-2:	C(CC[6a]C[5]H)(N)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CN)(H)	N(CC)	C(CC[6a]C[5]H)(N)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CN)(H)	N(CC)	178.0290	0.000	1	178.0290	0.000	1	177.9327	1.398	7	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C[5]-4:C[6a]-3:C-2:H-1:	C-2:	C(CC[6a]C[5]H)(N)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CN)(H)	N(CC)	C(CC[6a]C[5]H)(N)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CN)(H)	N(CC)	178.5267	0.654	4	178.5267	0.428	4	177.9327	1.398	7	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C[5]-4:C[6a]-3:C-2:H-1:	C-2:	C(CC[6a]C[5]H)(N)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(CN)(H)	N(CC)	C(CC[6a]C[5]H)(N)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(CN)(H)	N(CC)	176.6965	1.621	2	176.6965	2.629	2	177.9327	1.398	7	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C[5]-4:N-3:C-2:H-1:	C-2:	C(CC[5]HN)(N)	C(C[5]C[5]2Fe)(NCC)(CN)(H)	N(CC)	C(CC[5]HN)(N)	C(C[5]C[5]2Fe)(NCC)(CN)(H)	N(CC)	177.2340	0.000	1	177.2340	0.000	1	177.8780	0.829	2	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C[5]-4:N-3:C-2:H-1:	C-2:	C(CC[5]HN)(N)	C(C[5]C[5]2Mn)(NHH)(CN)(H)	N(CC)	C(CC[5]HN)(N)	C(C[5]C[5]2Mn)(NHH)(CN)(H)	N(CC)	178.5220	0.000	1	178.5220	0.000	1	177.8780	0.829	2	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:1:	2:	C-4:N-1:	C[6]-4:C-3:C-2:H-1:	C-2:	C(CC[6]CH)(N)	C(C[6]C[6]2H)(COO)(CN)(H)	N(CC)	C(CC[6]CH)(N)	C(C[6]C[6]2H)(COO)(CN)(H)	N(CC)	178.5960	0.000	1	178.5960	0.000	1	178.5960	0.000	1	177.8126	1.045	33	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:2:	2:	C-4:N-1:	C-4:C-3:C-2:N-2:	C-2:	C(CCCN)(N)	C(CH3)(CNO)(CN)(NC)	N(CC)	C(CCCN)(N)	C(CH3)(CNO)(CN)(NC)	N(CC)	174.0780	0.000	1	174.0780	0.000	1	174.0780	0.000	1	176.5843	3.381	7	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:2:	2:	C-4:N-1:	C-4:C-3:C-2:O-2:	C-2:	C(CCCO)(N)	C(CCHH)(COO)(CN)(OC)	N(CC)	C(CCCO)(N)	C(CCHH)(COO)(CN)(OC)	N(CC)	175.3770	0.000	1	175.3770	0.000	1	176.0283	1.853	3	176.5843	3.381	7	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:2:	2:	C-4:N-1:	C-4:C-3:C-2:O-2:	C-2:	C(CCCO)(N)	C(CC[6a]BrH)(CNO)(CN)(OH)	N(CC)	C(CCCO)(N)	C(CC[6a]BrH)(CNO)(CN)(OH)	N(CC)	177.5930	0.000	1	177.5930	0.000	1	176.0283	1.853	3	176.5843	3.381	7	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:2:	2:	C-4:N-1:	C-4:C-3:C-2:O-2:	C-2:	C(CCCO)(N)	C(CC[6a]HN)(COO)(CN)(OC)	N(CC)	C(CCCO)(N)	C(CC[6a]HN)(COO)(CN)(OC)	N(CC)	175.1150	0.000	1	175.1150	0.000	1	176.0283	1.853	3	176.5843	3.381	7	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:2:	2:	C-4:N-1:	C[5]-4:C[6a]-3:C-2:C-2:	C-2:	C(CC[6a]C[5]C)(N)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CN)2	N(CC)	C(CC[6a]C[5]C)(N)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CN)2	N(CC)	177.5275	1.535	2	177.5275	2.357	2	177.5275	2.357	2	176.5843	3.381	7	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:2:2:	2:	C-4:N-1:	C[5]-4:C[6a]-3:O-2:C-2:	C-2:	C(CC[6a]C[5]O)(N)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(OSi)(CN)	N(CC)	C(CC[6a]C[5]O)(N)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(OSi)(CN)	N(CC)	178.8720	0.000	1	178.8720	0.000	1	178.8720	0.000	1	176.5843	3.381	7	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:3:2:	2:	C-4:N-1:	C-4:C-3:C-3:C-2:	C-2:	C(CC3)(N)	C(CCCH)(CCC)(COO)(CN)	N(CC)	C(CC3)(N)	C(CCCH)(CCC)(COO)(CN)	N(CC)	177.3670	0.198	2	177.3670	0.039	2	177.1861	2.188	9	177.1861	2.188	9	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:3:2:	2:	C-4:N-1:	C-4:C-3:C-3:C-2:	C-2:	C(CC3)(N)	C(CCHH)(CCC)(COO)(CN)	N(CC)	C(CC3)(N)	C(CCHH)(CCC)(COO)(CN)	N(CC)	178.8600	0.000	1	178.8600	0.000	1	177.1861	2.188	9	177.1861	2.188	9	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:3:2:	2:	C-4:N-1:	C-4:C-3:C-3:C-2:	C-2:	C(CC3)(N)	C(CCHH)(CCH)(COO)(CN)	N(CC)	C(CC3)(N)	C(CCHH)(CCH)(COO)(CN)	N(CC)	176.8655	1.840	4	176.8655	3.386	4	177.1861	2.188	9	177.1861	2.188	9	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:3:2:	2:	C-4:N-1:	C-4:C-3:C-3:C-2:	C-2:	C(CC3)(N)	C(CC[5a]HH)(CCN)(COO)(CN)	N(CC)	C(CC3)(N)	C(CC[5a]HH)(CCN)(COO)(CN)	N(CC)	175.4410	0.000	1	175.4410	0.000	1	177.1861	2.188	9	177.1861	2.188	9	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:3:2:	2:	C-4:N-1:	C-4:C-3:C-3:C-2:	C-2:	C(CC3)(N)	C(CH3)(CCH)(CHH)(CN)	N(CC)	C(CC3)(N)	C(CH3)(CCH)(CHH)(CN)	N(CC)	178.1780	0.000	1	178.1780	0.000	1	177.1861	2.188	9	177.1861	2.188	9	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:4:2:	2:	C-4:N-1:	C-4:C-3:C-4:C-2:	C-2:	C(CC3)(N)	C(CC[6a]2H)(CC[6a]O)(CHHS)(CN)	N(CC)	C(CC3)(N)	C(CC[6a]2H)(CC[6a]O)(CHHS)(CN)	N(CC)	173.7930	0.000	1	173.7930	0.000	1	173.7930	0.000	1	177.1786	3.589	5	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:3:4:2:	2:	C-4:N-1:	C[6]-4:C[6a]-3:C-4:C-2:	C-2:	C(CC[6a]C[6]C)(N)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(CCHH)(CN)	N(CC)	C(CC[6a]C[6]C)(N)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(CCHH)(CN)	N(CC)	178.0250	0.097	4	178.0250	0.009	4	178.0250	0.009	4	177.1786	3.589	5	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:1:	2:	C-4:N-1:	C-4:C-4:C-2:H-1:	C-2:	C(CCCH)(N)	C(CCHH)2(CN)(H)	N(CC)	C(CCCH)(N)	C(CCHH)2(CN)(H)	N(CC)	178.2570	0.000	1	178.2570	0.000	1	177.5128	3.263	5	177.6796	1.571	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:1:	2:	C-4:N-1:	C-4:C-4:C-2:H-1:	C-2:	C(CCCH)(N)	C(CC[5]HH)(CCHN)(CN)(H)	N(CC)	C(CCCH)(N)	C(CC[5]HH)(CCHN)(CN)(H)	N(CC)	174.6070	0.000	1	174.6070	0.000	1	177.5128	3.263	5	177.6796	1.571	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:1:	2:	C-4:N-1:	C-4:C-4:C-2:H-1:	C-2:	C(CCCH)(N)	C(CC[6a]HH)(CC[6a]HN)(CN)(H)	N(CC)	C(CCCH)(N)	C(CC[6a]HH)(CC[6a]HN)(CN)(H)	N(CC)	178.9040	0.000	1	178.9040	0.000	1	177.5128	3.263	5	177.6796	1.571	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:1:	2:	C-4:N-1:	C-4:C-4:C-2:H-1:	C-2:	C(CCCH)(N)	C(CC[6a]HH)2(CN)(H)	N(CC)	C(CCCH)(N)	C(CC[6a]HH)2(CN)(H)	N(CC)	178.8530	0.000	1	178.8530	0.000	1	177.5128	3.263	5	177.6796	1.571	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:1:	2:	C-4:N-1:	C-4:C-4:C-2:H-1:	C-2:	C(CCCH)(N)	C(CHHP)(CH3)(CN)(H)	N(CC)	C(CCCH)(N)	C(CHHP)(CH3)(CN)(H)	N(CC)	176.9430	0.000	1	176.9430	0.000	1	177.5128	3.263	5	177.6796	1.571	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:1:	2:	C-4:N-1:	C[5]-4:C-4:C-2:H-1:	C-2:	C(CC[5]CH)(N)	C(C[5]C[5]2Fe)(CCHH)(CN)(H)	N(CC)	C(CC[5]CH)(N)	C(C[5]C[5]2Fe)(CCHH)(CN)(H)	N(CC)	178.4170	0.000	1	178.4170	0.000	1	177.4015	2.062	2	177.6796	1.571	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:1:	2:	C-4:N-1:	C[5]-4:C-4:C-2:H-1:	C-2:	C(CC[5]CH)(N)	C(C[5]C[5]2H)(CH3)(CN)(H)	N(CC)	C(CC[5]CH)(N)	C(C[5]C[5]2H)(CH3)(CN)(H)	N(CC)	176.3860	0.000	1	176.3860	0.000	1	177.4015	2.062	2	177.6796	1.571	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:1:	2:	C-4:N-1:	C[6]-4:S-4:C-2:H-1:	C-2:	C(CC[6]HS)(N)	C(C[6]C[6]2H)(SC[6a]OO)(CN)(H)	N(CC)	C(CC[6]HS)(N)	C(C[6]C[6]2H)(SC[6a]OO)(CN)(H)	N(CC)	177.8720	0.000	1	177.8720	0.000	1	177.8720	0.000	1	177.6796	1.571	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:1:	2:	C-4:N-1:	P-4:P-4:C-2:H-1:	C-2:	C(CHPP)(N)	C(PC[6a]2Pd)2(CN)(H)	N(CC)	C(CHPP)(N)	C(PC[6a]2Pd)2(CN)(H)	N(CC)	177.5430	0.000	1	177.5430	0.000	1	177.8522	1.439	4	177.6796	1.571	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:1:	2:	C-4:N-1:	P-4:P-4:C-2:H-1:	C-2:	C(CHPP)(N)	C(PC[6a]2Pt)2(CN)(H)	N(CC)	C(CHPP)(N)	C(PC[6a]2Pt)2(CN)(H)	N(CC)	177.9720	0.000	1	177.9720	0.000	1	177.8522	1.439	4	177.6796	1.571	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:1:	2:	C-4:N-1:	P-4:P-4:C-2:H-1:	C-2:	C(CHPP)(N)	C(PC[6a]2Ru)2(CN)(H)	N(CC)	C(CHPP)(N)	C(PC[6a]2Ru)2(CN)(H)	N(CC)	177.9470	2.046	2	177.9470	4.188	2	177.8522	1.439	4	177.6796	1.571	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:1:	2:	C-4:N-1:	P[6]-4:P[6]-4:C-2:H-1:	C-2:	C(CP[6]2H)(N)	C(P[6]O[6]2O)2(CN)(H)	N(CC)	C(CP[6]2H)(N)	C(P[6]O[6]2O)2(CN)(H)	N(CC)	177.2930	0.414	2	177.2930	0.172	2	177.2930	0.172	2	177.6796	1.571	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:1:	2:	C-4:N-1:	S-4:C-4:C-2:H-1:	C-2:	C(CCHS)(N)	C(SC[6a]OO)(CH3)(CN)(H)	N(CC)	C(CCHS)(N)	C(SC[6a]OO)(CH3)(CN)(H)	N(CC)	178.9600	0.000	1	178.9600	0.000	1	178.9600	0.000	1	177.6796	1.571	15	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C-4:C-4:C-2:C-2:	C-2:	C(CC3)(N)	C(CCHH)2(CN)2	N(CC)	C(CC3)(N)	C(CCHH)2(CN)2	N(CC)	177.3485	1.075	4	177.3485	1.156	4	176.9180	2.491	30	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C-4:C-4:C-2:C-2:	C-2:	C(CC3)(N)	C(CC[5a]HH)(CCCH)(CN)2	N(CC)	C(CC3)(N)	C(CC[5a]HH)(CCCH)(CN)2	N(CC)	176.1250	1.901	2	176.1250	3.613	2	176.9180	2.491	30	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C-4:C-4:C-2:C-2:	C-2:	C(CC3)(N)	C(CC[6a]CH)(CCHH)(CN)2	N(CC)	C(CC3)(N)	C(CC[6a]CH)(CCHH)(CN)2	N(CC)	175.8530	1.587	2	175.8530	2.518	2	176.9180	2.491	30	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C-4:C-4:C-2:C-2:	C-2:	C(CC3)(N)	C(CC[6a]CH)(CC[6a]HH)(CN)2	N(CC)	C(CC3)(N)	C(CC[6a]CH)(CC[6a]HH)(CN)2	N(CC)	179.4560	0.330	2	179.4560	0.109	2	176.9180	2.491	30	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C-4:C-4:C-2:C-2:	C-2:	C(CC3)(N)	C(CC[6a]C[6]H)(CCHH)(CN)2	N(CC)	C(CC3)(N)	C(CC[6a]C[6]H)(CCHH)(CN)2	N(CC)	176.3262	2.088	6	176.3262	4.358	6	176.9180	2.491	30	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C-4:C-4:C-2:C-2:	C-2:	C(CC3)(N)	C(CC[6a]HH)(CCHH)(CN)2	N(CC)	C(CC3)(N)	C(CC[6a]HH)(CCHH)(CN)2	N(CC)	177.2040	1.505	6	177.2040	2.264	6	176.9180	2.491	30	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C-4:C-4:C-2:C-2:	C-2:	C(CC3)(N)	C(CC[6a]HH)(CCHN)(CN)2	N(CC)	C(CC3)(N)	C(CC[6a]HH)(CCHN)(CN)2	N(CC)	175.9705	2.230	2	175.9705	4.971	2	176.9180	2.491	30	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C-4:C-4:C-2:C-2:	C-2:	C(CC3)(N)	C(CC[6a]HH)(CH3)(CN)2	N(CC)	C(CC3)(N)	C(CC[6a]HH)(CH3)(CN)2	N(CC)	177.3325	0.746	4	177.3325	0.556	4	176.9180	2.491	30	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C-4:C-4:C-2:C-2:	C-2:	C(CC3)(N)	C(CC[6a]HP)(CH3)(CN)2	N(CC)	C(CC3)(N)	C(CC[6a]HP)(CH3)(CN)2	N(CC)	176.4135	0.230	2	176.4135	0.053	2	176.9180	2.491	30	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C-4:C-4:C-2:N-2:	C-2:	C(CCCN)(N)	C(CH3)2(CN)(NC)	N(CC)	C(CCCN)(N)	C(CH3)2(CN)(NC)	N(CC)	177.2050	0.000	1	177.2050	0.000	1	176.9055	0.179	2	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C-4:C-4:C-2:N-2:	C-2:	C(CCCN)(N)	C(CH3)2(CN)(NN)	N(CC)	C(CCCN)(N)	C(CH3)2(CN)(NN)	N(CC)	176.6060	0.000	1	176.6060	0.000	1	176.9055	0.179	2	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C-4:C-4:C-2:O-2:	C-2:	C(CCCO)(N)	C(CC[6a]CH)(CH3)(CN)(OC)	N(CC)	C(CCCO)(N)	C(CC[6a]CH)(CH3)(CN)(OC)	N(CC)	178.2950	0.000	1	178.2950	0.000	1	177.3020	1.972	2	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C-4:C-4:C-2:O-2:	C-2:	C(CCCO)(N)	C(CH3)2(CN)(OO)	N(CC)	C(CCCO)(N)	C(CH3)2(CN)(OO)	N(CC)	176.3090	0.000	1	176.3090	0.000	1	177.3020	1.972	2	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C[5]-4:C-4:C-2:C-2:	C-2:	C(CC[5]CC)(N)	C(C[5]C[5,6]O[5]H)(CC[6a]HH)(CN)2	N(CC)	C(CC[5]CC)(N)	C(C[5]C[5,6]O[5]H)(CC[6a]HH)(CN)2	N(CC)	178.0355	1.421	2	178.0355	2.018	2	178.1513	1.831	6	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C[5]-4:C-4:C-2:C-2:	C-2:	C(CC[5]CC)(N)	C(C[5]C[5,6a]O[5]H)(CH3)(CN)2	N(CC)	C(CC[5]CC)(N)	C(C[5]C[5,6a]O[5]H)(CH3)(CN)2	N(CC)	177.3530	1.906	2	177.3530	3.634	2	178.1513	1.831	6	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C[5]-4:C-4:C-2:C-2:	C-2:	C(CC[5]CC)(N)	C(C[5]C[5]2H)(CC[6a]HH)(CN)2	N(CC)	C(CC[5]CC)(N)	C(C[5]C[5]2H)(CC[6a]HH)(CN)2	N(CC)	179.0655	0.726	2	179.0655	0.527	2	178.1513	1.831	6	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C[6]-4:C-4:C-2:N-2:	C-2:	C(CC[6]CN)(N)	C(C[6]C[6]2H)(CC[5a]HH)(CN)(NC)	N(CC)	C(CC[6]CN)(N)	C(C[6]C[6]2H)(CC[5a]HH)(CN)(NC)	N(CC)	178.4110	0.000	1	178.4110	0.000	1	178.4110	0.000	1	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:2:2:	2:	C-4:N-1:	C[6]-4:C[6]-4:C-2:O-2:	C-2:	C(CC[6]2O)(N)	C(C[6]C[6]2H)2(CN)(OH)	N(CC)	C(CC[6]2O)(N)	C(C[6]C[6]2H)2(CN)(OH)	N(CC)	179.9040	0.000	1	179.9040	0.000	1	179.9040	0.000	1	177.2185	2.447	42	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:3:2:	2:	C-4:N-1:	C-4:C-4:C-3:C-2:	C-2:	C(CC3)(N)	C(CCHH)2(CCH)(CN)	N(CC)	C(CC3)(N)	C(CCHH)2(CCH)(CN)	N(CC)	179.5040	0.000	1	179.5040	0.000	1	177.0644	3.902	5	175.5286	4.089	18	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:3:2:	2:	C-4:N-1:	C-4:C-4:C-3:C-2:	C-2:	C(CC3)(N)	C(CC[6a]HH)2(COO)(CN)	N(CC)	C(CC3)(N)	C(CC[6a]HH)2(COO)(CN)	N(CC)	176.0940	0.000	1	176.0940	0.000	1	177.0644	3.902	5	175.5286	4.089	18	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:3:2:	2:	C-4:N-1:	C-4:C-4:C-3:C-2:	C-2:	C(CC3)(N)	C(CH3)2(CCS)(CN)	N(CC)	C(CC3)(N)	C(CH3)2(CCS)(CN)	N(CC)	175.4215	0.127	2	175.4215	0.016	2	177.0644	3.902	5	175.5286	4.089	18	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:3:2:	2:	C-4:N-1:	C-4:C-4:C-3:C-2:	C-2:	C(CC3)(N)	C(CH3)2(CNO)(CN)	N(CC)	C(CC3)(N)	C(CH3)2(CNO)(CN)	N(CC)	178.8810	0.000	1	178.8810	0.000	1	177.0644	3.902	5	175.5286	4.089	18	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:3:2:	2:	C-4:N-1:	C-4:C-4:N-3:C-2:	C-2:	C(CCCN)(N)	C(CCCH)(CH3)(NCH)(CN)	N(CC)	C(CCCN)(N)	C(CCCH)(CH3)(NCH)(CN)	N(CC)	173.0630	0.000	1	173.0630	0.000	1	174.7363	2.840	12	175.5286	4.089	18	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:3:2:	2:	C-4:N-1:	C-4:C-4:N-3:C-2:	C-2:	C(CCCN)(N)	C(CCHH)(CH3)(NCH)(CN)	N(CC)	C(CCCN)(N)	C(CCHH)(CH3)(NCH)(CN)	N(CC)	173.2255	0.197	2	173.2255	0.039	2	174.7363	2.840	12	175.5286	4.089	18	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:3:2:	2:	C-4:N-1:	C-4:C-4:N-3:C-2:	C-2:	C(CCCN)(N)	C(CC[6]HH)2(NHH)(CN)	N(CC)	C(CCCN)(N)	C(CC[6]HH)2(NHH)(CN)	N(CC)	173.9440	0.000	1	173.9440	0.000	1	174.7363	2.840	12	175.5286	4.089	18	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:3:2:	2:	C-4:N-1:	C-4:C-4:N-3:C-2:	C-2:	C(CCCN)(N)	C(CF3)(CH3)(NHS)(CN)	N(CC)	C(CCCN)(N)	C(CF3)(CH3)(NHS)(CN)	N(CC)	177.4150	0.675	2	177.4150	0.455	2	174.7363	2.840	12	175.5286	4.089	18	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:3:2:	2:	C-4:N-1:	C-4:C-4:N-3:C-2:	C-2:	C(CCCN)(N)	C(CH3)2(NCH)(CN)	N(CC)	C(CCCN)(N)	C(CH3)2(NCH)(CN)	N(CC)	175.4930	1.564	3	175.4930	2.447	3	174.7363	2.840	12	175.5286	4.089	18	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:3:2:	2:	C-4:N-1:	C-4:C-4:N-3:C-2:	C-2:	C(CCCN)(N)	C(CHHO)(CH3)(NCH)(CN)	N(CC)	C(CCCN)(N)	C(CHHO)(CH3)(NCH)(CN)	N(CC)	174.0230	0.365	3	174.0230	0.133	3	174.7363	2.840	12	175.5286	4.089	18	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:3:2:	2:	C-4:N-1:	C-4:S-4:C-3:C-2:	C-2:	C(CCCS)(N)	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	N(CC)	C(CCCS)(N)	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	N(CC)	177.3560	0.000	1	177.3560	0.000	1	177.3560	0.000	1	175.5286	4.089	18	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C-4:C-4:C-4:C-2:	C-2:	C(CC3)(N)	C(CCHH)(CH3)2(CN)	N(CC)	C(CC3)(N)	C(CCHH)(CH3)2(CN)	N(CC)	176.8215	0.104	2	176.8215	0.011	2	174.8586	94.491	17	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C-4:C-4:C-4:C-2:	C-2:	C(CC3)(N)	C(CCHH)2(CH3)(CN)	N(CC)	C(CC3)(N)	C(CCHH)2(CH3)(CN)	N(CC)	174.6730	3.247	2	174.6730	10.543	2	174.8586	94.491	17	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C-4:C-4:C-4:C-2:	C-2:	C(CC3)(N)	C(CC[3]HH)(CC[5]HH)(CH3)(CN)	N(CC)	C(CC3)(N)	C(CC[3]HH)(CC[5]HH)(CH3)(CN)	N(CC)	178.0733	0.837	3	178.0733	0.701	3	174.8586	94.491	17	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C-4:C-4:C-4:C-2:	C-2:	C(CC3)(N)	C(CC[5]HH)(CCHH)(CH3)(CN)	N(CC)	C(CC3)(N)	C(CC[5]HH)(CCHH)(CH3)(CN)	N(CC)	178.6210	0.000	1	178.6210	0.000	1	174.8586	94.491	17	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C-4:C-4:C-4:C-2:	C-2:	C(CC3)(N)	C(CC[5]HH)(CH3)2(CN)	N(CC)	C(CC3)(N)	C(CC[5]HH)(CH3)2(CN)	N(CC)	177.0820	0.000	1	177.0820	0.000	1	174.8586	94.491	17	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C-4:C-4:C-4:C-2:	C-2:	C(CC3)(N)	C(CC[5a]CC)(CH3)2(CN)	N(CC)	C(CC3)(N)	C(CC[5a]CC)(CH3)2(CN)	N(CC)	178.0930	0.000	1	178.0930	0.000	1	174.8586	94.491	17	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C-4:C-4:C-4:C-2:	C-2:	C(CC3)(N)	C(CC[5a]C[6a]2)(CH3)2(CN)	N(CC)	C(CC3)(N)	C(CC[5a]C[6a]2)(CH3)2(CN)	N(CC)	174.2010	0.000	1	174.2010	0.000	1	174.8586	94.491	17	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C-4:C-4:C-4:C-2:	C-2:	C(CC3)(N)	C(CC[6]HH)(CH3)2(CN)	N(CC)	C(CC3)(N)	C(CC[6]HH)(CH3)2(CN)	N(CC)	178.6090	0.000	1	178.6090	0.000	1	174.8586	94.491	17	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C-4:C-4:C-4:C-2:	C-2:	C(CC3)(N)	C(CC[6a]2H)(CH3)2(CN)	N(CC)	C(CC3)(N)	C(CC[6a]2H)(CH3)2(CN)	N(CC)	177.0840	0.000	1	177.0840	0.000	1	174.8586	94.491	17	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C-4:C-4:C-4:C-2:	C-2:	C(CC3)(N)	C(CC[6a]CH)(CHHO)(CH3)(CN)	N(CC)	C(CC3)(N)	C(CC[6a]CH)(CHHO)(CH3)(CN)	N(CC)	179.1040	0.000	1	179.1040	0.000	1	174.8586	94.491	17	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C-4:C-4:C-4:C-2:	C-2:	C(CC3)(N)	C(CC[6a]HO)(CCHH)(CH3)(CN)	N(CC)	C(CC3)(N)	C(CC[6a]HO)(CCHH)(CH3)(CN)	N(CC)	176.1150	0.000	1	176.1150	0.000	1	174.8586	94.491	17	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C-4:C-4:C-4:C-2:	C-2:	C(CC3)(N)	C(CH3)3(CN)	N(CC)	C(CC3)(N)	C(CH3)3(CN)	N(CC)	158.2390	28.984	2	158.2390	840.090	2	174.8586	94.491	17	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C-4:S-4:C-4:C-2:	C-2:	C(CCCS)(N)	C(CC[6a]HN)(SC[6a]OO)(CH3)(CN)	N(CC)	C(CCCS)(N)	C(CC[6a]HN)(SC[6a]OO)(CH3)(CN)	N(CC)	177.0287	1.417	3	177.0287	2.009	3	177.0287	2.009	3	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C[5]-4:C-4:C-4:C-2:	C-2:	C(CC[5]CC)(N)	C(C[5]C[5,6a]C[5]H)(CH3)2(CN)	N(CC)	C(CC[5]CC)(N)	C(C[5]C[5,6a]C[5]H)(CH3)2(CN)	N(CC)	177.2955	0.337	2	177.2955	0.114	2	178.2277	1.429	4	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C[5]-4:C-4:C-4:C-2:	C-2:	C(CC[5]CC)(N)	C(C[5]C[5]2H)(CH3)2(CN)	N(CC)	C(CC[5]CC)(N)	C(C[5]C[5]2H)(CH3)2(CN)	N(CC)	179.1600	0.834	2	179.1600	0.696	2	178.2277	1.429	4	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C[6]-4:C-4:C-4:C-2:	C-2:	C(CC[6]CC)(N)	C(C[6]C[6]2H)(CH3)2(CN)	N(CC)	C(CC[6]CC)(N)	C(C[6]C[6]2H)(CH3)2(CN)	N(CC)	177.1680	0.000	2	177.1680	0.000	2	176.3007	2.639	4	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C[6]-4:C-4:C-4:C-2:	C-2:	C(CC[6]CC)(N)	C(C[6]C[6]2O)(CC[6a]CH)(CH3)(CN)	N(CC)	C(CC[6]CC)(N)	C(C[6]C[6]2O)(CC[6a]CH)(CH3)(CN)	N(CC)	177.0000	0.000	1	177.0000	0.000	1	176.3007	2.639	4	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	4:4:4:2:	2:	C-4:N-1:	C[6]-4:C-4:C-4:C-2:	C-2:	C(CC[6]CC)(N)	C(C[6]C[6a]C[6]N[6])(CH3)2(CN)	N(CC)	C(CC[6]CC)(N)	C(C[6]C[6a]C[6]N[6])(CH3)2(CN)	N(CC)	173.8670	0.000	1	173.8670	0.000	1	176.3007	2.639	4	175.7784	58.231	28	177.6037	12.655	6048	177.6037	12.655	6048
983	490	901	0:SP1_SP1_SP3	C	C	N	4:1:	5:2:1:1:	2:	C-4:N-1:	C-5:C-2:H-1:H-1:	C-2:	C(CCHH)(N)	C(CFe3C)(CN)(H)2	N(CC)	C(CCHH)(N)	C(CFe3C)(CN)(H)2	N(CC)	178.0500	0.000	1	178.0500	0.000	1	178.0500	0.000	1	178.0500	0.000	1	177.6037	12.655	6048	177.6037	12.655	6048
983	490	930	0:SP1_SP2_SP3	C	C	C	4:3:	2:1:1:1:	2:1:1:	C-4:C-3:	C-2:H-1:H-1:H-1:	C-2:H-1:H-1:	C(CH3)(CHH)	C(CC)(H)3	C(CC)(H)2	C(CH3)(CHH)	C(CC)(H)3	C(CC)(H)2	122.7070	0.000	1	122.7070	0.000	1	122.7070	0.000	1	122.7070	0.000	1	124.4148	109.799	10	124.4148	109.799	10
983	490	930	0:SP1_SP2_SP3	C	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	C-2:H-1:H-1:H-1:	C-3:C-2:H-1:	C(CH3)(CCH)	C(CC)(H)3	C(CCH)(CC)(H)	C(CH3)(CCH)	C(CC)(H)3	C(CCH)(CC)(H)	150.0670	0.000	1	150.0670	0.000	1	150.0670	0.000	1	150.0670	0.000	1	124.4148	109.799	10	124.4148	109.799	10
983	490	930	0:SP1_SP2_SP3	C	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	C-2:H-1:H-1:H-1:	C-4:C-2:H-1:	C(CH3)(CCH)	C(CC)(H)3	C(CC[5]HH)(CC)(H)	C(CH3)(CCH)	C(CC)(H)3	C(CC[5]HH)(CC)(H)	116.7560	0.000	1	116.7560	0.000	1	116.7560	0.000	1	116.7560	0.000	1	124.4148	109.799	10	124.4148	109.799	10
983	490	930	0:SP1_SP2_SP3	C	C	C	4:3:	2:2:2:1:	2:2:1:	C-4:C-3:	C-2:C-2:C-2:F-1:	C-2:C-2:Cl-1:	C(CCCF)(CClC)	C(CC)3(F)	C(CBr)(CC)(Cl)	C(CCCF)(CClC)	C(CC)3(F)	C(CBr)(CC)(Cl)	115.7070	0.000	1	115.7070	0.000	1	115.7070	0.000	1	115.7070	0.000	1	124.4148	109.799	10	124.4148	109.799	10
983	490	930	0:SP1_SP2_SP3	C	C	C	4:3:	4:2:1:1:	2:1:1:	C-4:C-3:	C-4:C-2:H-1:H-1:	C-2:H-1:H-1:	C(CCHH)(CHH)	C(CCCN)(CC)(H)2	C(CC)(H)2	C(CCHH)(CHH)	C(CCCN)(CC)(H)2	C(CC)(H)2	125.3020	0.000	1	125.3020	0.000	1	126.6710	3.748	2	126.6710	3.748	2	124.4148	109.799	10	124.4148	109.799	10
983	490	930	0:SP1_SP2_SP3	C	C	C	4:3:	4:2:1:1:	2:1:1:	C-4:C-3:	C-4:C-2:H-1:H-1:	C-2:H-1:H-1:	C(CCHH)(CHH)	C(CCHH)(CC)(H)2	C(CC)(H)2	C(CCHH)(CHH)	C(CCHH)(CC)(H)2	C(CC)(H)2	128.0400	0.000	1	128.0400	0.000	1	126.6710	3.748	2	126.6710	3.748	2	124.4148	109.799	10	124.4148	109.799	10
983	490	930	0:SP1_SP2_SP3	C	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:C-2:H-1:H-1:	C-3:C-2:H-1:	C(CCHH)(CCH)	C(CMoCH)(CC)(H)2	C(CCH)(CC)(H)	C(CCHH)(CCH)	C(CMoCH)(CC)(H)2	C(CCH)(CC)(H)	123.8600	0.000	1	123.8600	0.000	1	123.8600	0.000	1	123.8600	0.000	1	124.4148	109.799	10	124.4148	109.799	10
983	490	930	0:SP1_SP2_SP3	C	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:C-2:H-1:H-1:	C-3:O-2:C-2:	C(CCHH)(CCO)	C(CH3)(CC)(H)2	C(CCH)(OIr)(CC)	C(CCHH)(CCO)	C(CH3)(CC)(H)2	C(CCH)(OIr)(CC)	120.8140	0.000	1	120.8140	0.000	1	120.8140	0.000	1	120.8140	0.000	1	124.4148	109.799	10	124.4148	109.799	10
983	490	930	0:SP1_SP2_SP3	C	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:C-2:H-1:H-1:	C-4:C-2:H-1:	C(CCHH)(CCH)	C(CCHH)(CC)(H)2	C(CCHH)(CC)(H)	C(CCHH)(CCH)	C(CCHH)(CC)(H)2	C(CCHH)(CC)(H)	128.6350	0.000	1	128.6350	0.000	1	128.6350	0.000	1	128.6350	0.000	1	124.4148	109.799	10	124.4148	109.799	10
983	490	930	0:SP1_SP2_SP3	C	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C[6a]-3:C-2:H-1:	C[6a]-3:C-2:O-1:	C(CC[6a]C[5]H)(CC[6a]O)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC)(H)	C(C[6a]C[6a]2)(CC)(O)	C(CC[6a]C[5]H)(CC[6a]O)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC)(H)	C(C[6a]C[6a]2)(CC)(O)	112.2600	0.000	1	112.2600	0.000	1	112.2600	0.000	1	112.2600	0.000	1	124.4148	109.799	10	124.4148	109.799	10
983	490	941	0:SP1_SP2_SP3	C	C	N	2:4:	2:1:1:1:	4:2:	N-2:C-4:	C-2:H-1:H-1:H-1:	B[6,6]-4:C-2:	C(NB[6,6])(CH3)	C(CN)(H)3	N(B[6,6]C[6,6]2C)(CC)	C(NB[6,6])(CH3)	C(CN)(H)3	N(B[6,6]C[6,6]2C)(CC)	178.2827	0.439	3	178.2827	0.193	3	178.2827	0.193	3	177.6686	1.175	5	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	2:4:	2:1:1:1:	4:2:	N-2:C-4:	C-2:H-1:H-1:H-1:	B[6]-4:C-2:	C(NB[6])(CH3)	C(CN)(H)3	N(B[6]C[5,6]2C[6a])(CC)	C(NB[6])(CH3)	C(CN)(H)3	N(B[6]C[5,6]2C[6a])(CC)	177.6100	0.000	1	177.6100	0.000	1	176.7475	1.488	2	177.6686	1.175	5	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	2:4:	2:1:1:1:	4:2:	N-2:C-4:	C-2:H-1:H-1:H-1:	B[6]-4:C-2:	C(NB[6])(CH3)	C(CN)(H)3	N(B[6]C[6,6a]2C[5])(CC)	C(NB[6])(CH3)	C(CN)(H)3	N(B[6]C[6,6a]2C[5])(CC)	175.8850	0.000	1	175.8850	0.000	1	176.7475	1.488	2	177.6686	1.175	5	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	2:4:	2:1:1:1:	6:2:	N-2:C-4:	C-2:H-1:H-1:H-1:	B[3x3,3x5,12x6]-6:C-2:	C(NB[3x3,3x5,12x6])(CH3)	C(CN)(H)3	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2Co)(CC)	C(NB[3x3,3x5,12x6])(CH3)	C(CN)(H)3	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2Co)(CC)	179.3840	0.000	1	179.3840	0.000	1	179.3840	0.000	1	179.3840	0.000	1	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	2:4:	4:4:4:2:	3:2:	N-2:C-4:	C-4:C-4:C-4:C-2:	C[6a]-3:C-2:	C(NC[6a])(CC3)	C(CH3)3(CN)	N(C[6a]C[6a]2)(CC)	C(NC[6a])(CC3)	C(CH3)3(CN)	N(C[6a]C[6a]2)(CC)	179.1320	0.000	1	179.1320	0.000	1	179.1320	0.000	1	179.1320	0.000	1	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	2:4:	4:4:4:2:	6:2:	N-2:C-4:	C-4:C-4:C-4:C-2:	B[3x3,3x5,12x6]-6:C-2:	C(NB[3x3,3x5,12x6])(CC3)	C(CH3)3(CN)	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2W)(CC)	C(NB[3x3,3x5,12x6])(CC3)	C(CH3)3(CN)	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2W)(CC)	179.5570	0.000	1	179.5570	0.000	1	179.5570	0.000	1	179.5570	0.000	1	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	2:1:1:1:	2:1:	C-4:N-2:	C-2:H-1:H-1:H-1:	C-2:H-1:	C(CH3)(NH)	C(CN)(H)3	N(CC)(H)	C(CH3)(NH)	C(CN)(H)3	N(CC)(H)	179.5570	0.000	1	179.5570	0.000	1	179.5570	0.000	1	179.5570	0.000	1	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	2:1:1:1:	2:2:	C-4:N-2:	C-2:H-1:H-1:H-1:	C-2:N-2:	C(CH3)(NN)	C(CN)(H)3	N(CC)(NC)	C(CH3)(NN)	C(CN)(H)3	N(CC)(NC)	159.5980	0.000	1	159.5980	0.000	1	159.5980	0.000	1	159.5980	0.000	1	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	2:1:1:1:	4:2:	C-4:N-2:	C-2:H-1:H-1:H-1:	B-4:C-2:	C(CH3)(NB)	C(CN)(H)3	N(BC[6a]2C)(CC)	C(CH3)(NB)	C(CN)(H)3	N(BC[6a]2C)(CC)	179.4870	0.000	1	179.4870	0.000	1	178.7548	0.742	5	178.5384	1.892	7	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	2:1:1:1:	4:2:	C-4:N-2:	C-2:H-1:H-1:H-1:	B-4:C-2:	C(CH3)(NB)	C(CN)(H)3	N(BC[6a]3)(CC)	C(CH3)(NB)	C(CN)(H)3	N(BC[6a]3)(CC)	178.5718	0.875	4	178.5718	0.766	4	178.7548	0.742	5	178.5384	1.892	7	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	2:1:1:1:	4:2:	C-4:N-2:	C-2:H-1:H-1:H-1:	Ga-4:C-2:	C(CH3)(NGa)	C(CN)(H)3	N(GaCl3)(CC)	C(CH3)(NGa)	C(CN)(H)3	N(GaCl3)(CC)	179.9420	0.000	1	179.9420	0.000	1	179.9420	0.000	1	178.5384	1.892	7	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	2:1:1:1:	4:2:	C-4:N-2:	C-2:H-1:H-1:H-1:	In-4:C-2:	C(CH3)(NIn)	C(CN)(H)3	N(InBr2C)(CC)	C(CH3)(NIn)	C(CN)(H)3	N(InBr2C)(CC)	176.0530	0.000	1	176.0530	0.000	1	176.0530	0.000	1	178.5384	1.892	7	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	2:1:1:1:	6:2:	C-4:N-2:	C-2:H-1:H-1:H-1:	Nb-6:C-2:	C(CH3)(NNb)	C(CN)(H)3	N(NbCl3OO)(CC)	C(CH3)(NNb)	C(CN)(H)3	N(NbCl3OO)(CC)	176.2650	0.000	1	176.2650	0.000	1	177.0920	1.368	2	177.0920	1.368	2	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	2:1:1:1:	6:2:	C-4:N-2:	C-2:H-1:H-1:H-1:	Nb-6:C-2:	C(CH3)(NNb)	C(CN)(H)3	N(NbCl4O)(CC)	C(CH3)(NNb)	C(CN)(H)3	N(NbCl4O)(CC)	177.9190	0.000	1	177.9190	0.000	1	177.0920	1.368	2	177.0920	1.368	2	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	2:2:1:1:	4:2:	C-4:N-2:	C-2:O-2:H-1:H-1:	C-4:C-2:	C(CHHO)(NC)	C(CN)(OH)(H)2	N(CH3)(CC)	C(CHHO)(NC)	C(CN)(OH)(H)2	N(CH3)(CC)	92.3462	0.000	1	92.3462	0.000	1	92.3462	0.000	1	92.3462	0.000	1	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	2:2:1:1:	6:2:	C-4:N-2:	C-2:C-2:H-1:H-1:	As-6:C-2:	C(CCHH)(NAs)	C(CN)2(H)2	N(AsF5)(CC)	C(CCHH)(NAs)	C(CN)2(H)2	N(AsF5)(CC)	178.7460	0.000	1	178.7460	0.000	1	178.7460	0.000	1	178.7460	0.000	1	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	3:3:3:2:	3:2:	C-4:N-2:	C[6a]-3:C[6a]-3:C[6a]-3:C-2:	N-3:C-2:	C(CC[6a]3)(NN)	C(C[6a]C[6a]2)3(CN)	N(NSi2)(CC)	C(CC[6a]3)(NN)	C(C[6a]C[6a]2)3(CN)	N(NSi2)(CC)	175.5920	0.000	1	175.5920	0.000	1	175.5920	0.000	1	175.5920	0.000	1	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	4:2:1:1:	2:1:	C-4:N-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(NH)	C(CCHH)(CN)(H)2	N(CC)(H)	C(CCHH)(NH)	C(CCHH)(CN)(H)2	N(CC)(H)	179.4260	0.000	1	179.4260	0.000	1	179.0050	0.354	2	177.9968	1.060	5	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	4:2:1:1:	2:1:	C-4:N-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(NH)	C(CH3)(CN)(H)2	N(CC)(H)	C(CCHH)(NH)	C(CH3)(CN)(H)2	N(CC)(H)	178.5840	0.000	1	178.5840	0.000	1	179.0050	0.354	2	177.9968	1.060	5	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	4:2:1:1:	2:1:	C-4:N-2:	N-4:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(NH)	C(NCCH)(CN)(H)2	N(CC)(H)	C(CHHN)(NH)	C(NCCH)(CN)(H)2	N(CC)(H)	177.3835	0.689	2	177.3835	0.475	2	177.3247	0.248	3	177.9968	1.060	5	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	4:2:1:1:	2:1:	C-4:N-2:	N-4:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(NH)	C(NH3)(CN)(H)2	N(CC)(H)	C(CHHN)(NH)	C(NH3)(CN)(H)2	N(CC)(H)	177.2070	0.000	1	177.2070	0.000	1	177.3247	0.248	3	177.9968	1.060	5	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	4:2:1:1:	3:2:	C-4:N-2:	C-4:C-2:H-1:H-1:	C-3:C-2:	C(CCHH)(NC)	C(CCHH)(CN)(H)2	N(CCH)(CC)	C(CCHH)(NC)	C(CCHH)(CN)(H)2	N(CCH)(CC)	130.8550	0.000	1	130.8550	0.000	1	130.8550	0.000	1	130.8550	0.000	1	173.1123	318.067	30	173.1123	318.067	30
983	490	941	0:SP1_SP2_SP3	C	C	N	4:2:	4:4:4:2:	4:2:	C-4:N-2:	C-4:C-4:C-4:C-2:	B-4:C-2:	C(CC3)(NB)	C(CH3)3(CN)	N(BC[6a]2C[5])(CC)	C(CC3)(NB)	C(CH3)3(CN)	N(BC[6a]2C[5])(CC)	178.1615	1.556	2	178.1615	2.422	2	178.1615	2.422	2	178.1615	2.422	2	173.1123	318.067	30	173.1123	318.067	30
983	490	951	0:SP1_SP-NON_SP3	C	C	H	4:1:	2:1:1:1:	2:	C-4:H-1:	C-2:H-1:H-1:H-1:	C-2:	C(CH3)(H)	C(CH)(H)3	H(CC)	C(CH3)(H)	C(CH)(H)3	H(CC)	118.7430	0.000	2	118.7430	0.000	2	118.7430	0.000	2	118.7430	0.000	2	105.4401	147.081	23	105.4401	147.081	23
983	490	951	0:SP1_SP-NON_SP3	C	C	H	4:1:	3:2:1:1:	2:	C-4:H-1:	C-3:C-2:H-1:H-1:	C-2:	C(CCHH)(H)	C(CCH)(CH)(H)2	H(CC)	C(CCHH)(H)	C(CCH)(CH)(H)2	H(CC)	80.0797	0.000	1	80.0797	0.000	1	80.0797	0.000	1	80.0797	0.000	1	105.4401	147.081	23	105.4401	147.081	23
983	490	951	0:SP1_SP-NON_SP3	C	C	H	4:1:	3:2:2:1:	2:	C-4:H-1:	C[6a]-3:C-2:C-2:H-1:	C-2:	C(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH)2(H)	H(CC)	C(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH)2(H)	H(CC)	96.5598	18.890	2	96.5598	356.827	2	96.5598	356.827	2	96.5598	356.827	2	105.4401	147.081	23	105.4401	147.081	23
983	490	951	0:SP1_SP-NON_SP3	C	C	H	4:1:	3:3:2:1:	2:	C-4:H-1:	C[6a]-3:C-3:C-2:H-1:	C-2:	C(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHH)(CH)(H)	H(CC)	C(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHH)(CH)(H)	H(CC)	112.0080	0.000	1	112.0080	0.000	1	112.0080	0.000	1	112.0080	0.000	1	105.4401	147.081	23	105.4401	147.081	23
983	490	951	0:SP1_SP-NON_SP3	C	C	H	4:1:	3:4:4:2:	2:	C-4:H-1:	N[4]-3:C-4:C-4:C-2:	C-2:	C(CN[4]CC)(H)	C(N[4]Ga[4]C[4])(CH3)2(CH)	H(CC)	C(CN[4]CC)(H)	C(N[4]Ga[4]C[4])(CH3)2(CH)	H(CC)	110.8530	0.000	1	110.8530	0.000	1	110.8530	0.000	1	110.8530	0.000	1	105.4401	147.081	23	105.4401	147.081	23
983	490	951	0:SP1_SP-NON_SP3	C	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(H)	C(CCHH)(CH)(H)2	H(CC)	C(CCHH)(H)	C(CCHH)(CH)(H)2	H(CC)	104.3549	10.907	5	104.3549	118.955	5	103.4226	84.734	8	103.7331	75.010	9	105.4401	147.081	23	105.4401	147.081	23
983	490	951	0:SP1_SP-NON_SP3	C	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(H)	C(CHHN)(CH)(H)2	H(CC)	C(CCHH)(H)	C(CHHN)(CH)(H)2	H(CC)	94.6833	0.000	1	94.6833	0.000	1	103.4226	84.734	8	103.7331	75.010	9	105.4401	147.081	23	105.4401	147.081	23
983	490	951	0:SP1_SP-NON_SP3	C	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(H)	C(CHHO)(CH)(H)2	H(CC)	C(CCHH)(H)	C(CHHO)(CH)(H)2	H(CC)	109.2220	0.000	1	109.2220	0.000	1	103.4226	84.734	8	103.7331	75.010	9	105.4401	147.081	23	105.4401	147.081	23
983	490	951	0:SP1_SP-NON_SP3	C	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C-4:C-2:H-1:H-1:	C-2:	C(CCHH)(H)	C(CInHH)(CH)(H)2	H(CC)	C(CCHH)(H)	C(CInHH)(CH)(H)2	H(CC)	101.7010	0.000	1	101.7010	0.000	1	103.4226	84.734	8	103.7331	75.010	9	105.4401	147.081	23	105.4401	147.081	23
983	490	951	0:SP1_SP-NON_SP3	C	C	H	4:1:	4:2:1:1:	2:	C-4:H-1:	C[5]-4:C-2:H-1:H-1:	C-2:	C(CC[5]HH)(H)	C(C[5]C[5]O[5]H)(CH)(H)2	H(CC)	C(CC[5]HH)(H)	C(C[5]C[5]O[5]H)(CH)(H)2	H(CC)	106.2170	0.000	1	106.2170	0.000	1	106.2170	0.000	1	103.7331	75.010	9	105.4401	147.081	23	105.4401	147.081	23
983	490	951	0:SP1_SP-NON_SP3	C	C	H	4:1:	4:3:2:1:	2:	C-4:H-1:	C-4:N-3:C-2:H-1:	C-2:	C(CCHN)(H)	C(CH3)(NCH)(CH)(H)	H(CC)	C(CCHN)(H)	C(CH3)(NCH)(CH)(H)	H(CC)	113.3490	0.000	1	113.3490	0.000	1	113.3490	0.000	1	113.3490	0.000	1	105.4401	147.081	23	105.4401	147.081	23
983	490	951	0:SP1_SP-NON_SP3	C	C	H	4:1:	4:3:3:2:	2:	C-4:H-1:	C[4]-4:C-3:C-3:C-2:	C-2:	C(CC[4]CC)(H)	C(C[4]C[4,6]C[4]H)(CHH)2(CH)	H(CC)	C(CC[4]CC)(H)	C(C[4]C[4,6]C[4]H)(CHH)2(CH)	H(CC)	124.6570	0.000	1	124.6570	0.000	1	124.6570	0.000	1	124.6570	0.000	1	105.4401	147.081	23	105.4401	147.081	23
983	490	951	0:SP1_SP-NON_SP3	C	C	H	4:1:	4:4:2:1:	2:	C-4:H-1:	P-4:C-4:C-2:H-1:	C-2:	C(CCHP)(H)	C(PIrCC)(CH3)(CH)(H)	H(CC)	C(CCHP)(H)	C(PIrCC)(CH3)(CH)(H)	H(CC)	109.2460	0.000	1	109.2460	0.000	1	109.2460	0.000	1	109.2460	0.000	1	105.4401	147.081	23	105.4401	147.081	23
983	490	951	0:SP1_SP-NON_SP3	C	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:C-2:	C-2:	C(CC3)(H)	C(CH3)2(CNO)(CH)	H(CC)	C(CC3)(H)	C(CH3)2(CNO)(CH)	H(CC)	106.2720	0.000	1	106.2720	0.000	1	98.3255	160.478	3	98.3255	160.478	3	105.4401	147.081	23	105.4401	147.081	23
983	490	951	0:SP1_SP-NON_SP3	C	C	H	4:1:	4:4:3:2:	2:	C-4:H-1:	C-4:C-4:C-3:C-2:	C-2:	C(CC3)(H)	C(CH3)2(COO)(CH)	H(CC)	C(CC3)(H)	C(CH3)2(COO)(CH)	H(CC)	94.3523	15.041	2	94.3523	226.236	2	98.3255	160.478	3	98.3255	160.478	3	105.4401	147.081	23	105.4401	147.081	23
983	490	951	0:SP1_SP-NON_SP3	C	C	H	4:1:	5:2:1:1:	2:	C-4:H-1:	C-5:C-2:H-1:H-1:	C-2:	C(CCHH)(H)	C(CC[6]PdCH)(CH)(H)2	H(CC)	C(CCHH)(H)	C(CC[6]PdCH)(CH)(H)2	H(CC)	115.7490	0.000	1	115.7490	0.000	1	115.7490	0.000	1	115.7490	0.000	1	105.4401	147.081	23	105.4401	147.081	23
983	490	956	0:SP1_SP2_SP3	C	C	N	4:3:	2:2:1:1:	3:2:1:	C-4:N-3:	C-2:S-2:H-1:H-1:	C-3:C-2:H-1:	C(CHHS)(NCH)	C(CN)(SS)(H)2	N(CCO)(CC)(H)	C(CHHS)(NCH)	C(CN)(SS)(H)2	N(CCO)(CC)(H)	110.5460	0.000	1	110.5460	0.000	1	110.5460	0.000	1	110.5460	0.000	1	110.5460	0.000	1	110.5460	0.000	1
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:1:1:1:	3:2:	C-2:C-4:	C-2:H-1:H-1:H-1:	C[5]-3:C-2:	C(CC[5])(CH3)	C(CC)(H)3	C(C[5]C[5]2)(CC)	C(CC[5])(CH3)	C(CC)(H)3	C(C[5]C[5]2)(CC)	179.6040	0.000	1	179.6040	0.000	1	179.6040	0.000	1	178.4924	0.968	25	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:1:1:1:	3:2:	C-2:C-4:	C-2:H-1:H-1:H-1:	C[5a]-3:C-2:	C(CC[5a])(CH3)	C(CC)(H)3	C(C[5a]C[5a,6a]C[5a])(CC)	C(CC[5a])(CH3)	C(CC)(H)3	C(C[5a]C[5a,6a]C[5a])(CC)	177.6070	0.915	2	177.6070	0.837	2	178.0433	0.990	3	178.4924	0.968	25	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:1:1:1:	3:2:	C-2:C-4:	C-2:H-1:H-1:H-1:	C[5a]-3:C-2:	C(CC[5a])(CH3)	C(CC)(H)3	C(C[5a]C[5a,6a]N[5a])(CC)	C(CC[5a])(CH3)	C(CC)(H)3	C(C[5a]C[5a,6a]N[5a])(CC)	178.9160	0.000	1	178.9160	0.000	1	178.0433	0.990	3	178.4924	0.968	25	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:1:1:1:	3:2:	C-2:C-4:	C-2:H-1:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CH3)	C(CC)(H)3	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CH3)	C(CC)(H)3	C(C[6a]C[6a]2)(CC)	178.3525	0.981	18	178.3525	0.963	18	178.4643	0.987	20	178.4924	0.968	25	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:1:1:1:	3:2:	C-2:C-4:	C-2:H-1:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CH3)	C(CC)(H)3	C(C[6a]C[6a]N[6a])(CC)	C(CC[6a])(CH3)	C(CC)(H)3	C(C[6a]C[6a]N[6a])(CC)	179.4710	0.354	2	179.4710	0.125	2	178.4643	0.987	20	178.4924	0.968	25	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:1:1:1:	3:2:	C-2:C-4:	C-2:H-1:H-1:H-1:	N[6]-3:C-2:	C(CN[6])(CH3)	C(CC)(H)3	C(N[6]C[6,6a]2)(CC)	C(CN[6])(CH3)	C(CC)(H)3	C(N[6]C[6,6a]2)(CC)	179.2900	0.000	1	179.2900	0.000	1	179.2900	0.000	1	178.4924	0.968	25	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:1:1:1:	4:2:	C-2:C-4:	C-2:H-1:H-1:H-1:	C[3]-4:C-2:	C(CC[3])(CH3)	C(CC)(H)3	C(C[3]C[3]N[3]C)(CC)	C(CC[3])(CH3)	C(CC)(H)3	C(C[3]C[3]N[3]C)(CC)	178.3920	0.000	1	178.3920	0.000	1	178.3920	0.000	1	178.2849	1.378	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:1:1:1:	4:2:	C-2:C-4:	C-2:H-1:H-1:H-1:	C[4,6]-4:C-2:	C(CC[4,6])(CH3)	C(CC)(H)3	C(C[4,6]C[4,6]C[6]N[4])(CC)	C(CC[4,6])(CH3)	C(CC)(H)3	C(C[4,6]C[4,6]C[6]N[4])(CC)	178.7763	0.931	3	178.7763	0.867	3	178.7763	0.867	3	178.2849	1.378	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:1:1:1:	4:2:	C-2:C-4:	C-2:H-1:H-1:H-1:	C[4]-4:C-2:	C(CC[4])(CH3)	C(CC)(H)3	C(C[4]B[4]C[4]Rh)(CC)	C(CC[4])(CH3)	C(CC)(H)3	C(C[4]B[4]C[4]Rh)(CC)	175.3510	0.000	1	175.3510	0.000	1	175.3510	0.000	1	178.2849	1.378	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:1:1:1:	4:2:	C-2:C-4:	C-2:H-1:H-1:H-1:	C[5]-4:C-2:	C(CC[5])(CH3)	C(CC)(H)3	C(C[5]C[5,6]C[5]O)(CC)	C(CC[5])(CH3)	C(CC)(H)3	C(C[5]C[5,6]C[5]O)(CC)	177.6195	0.035	2	177.6195	0.001	2	178.5103	0.479	6	178.2849	1.378	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:1:1:1:	4:2:	C-2:C-4:	C-2:H-1:H-1:H-1:	C[5]-4:C-2:	C(CC[5])(CH3)	C(CC)(H)3	C(C[5]C[5,6a]O[5]C)(CC)	C(CC[5])(CH3)	C(CC)(H)3	C(C[5]C[5,6a]O[5]C)(CC)	179.0300	0.000	1	179.0300	0.000	1	178.5103	0.479	6	178.2849	1.378	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:1:1:1:	4:2:	C-2:C-4:	C-2:H-1:H-1:H-1:	C[5]-4:C-2:	C(CC[5])(CH3)	C(CC)(H)3	C(C[5]C[5]2Fe)(CC)	C(CC[5])(CH3)	C(CC)(H)3	C(C[5]C[5]2Fe)(CC)	178.9310	0.046	3	178.9310	0.002	3	178.5103	0.479	6	178.2849	1.378	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:2:1:1:	3:2:	C-2:C-4:	C-2:O-2:H-1:H-1:	C[5a]-3:C-2:	C(CC[5a])(CHHO)	C(CC)(OC)(H)2	C(C[5a]C[5a]N[5a])(CC)	C(CC[5a])(CHHO)	C(CC)(OC)(H)2	C(C[5a]C[5a]N[5a])(CC)	177.5655	0.392	2	177.5655	0.154	2	177.5655	0.154	2	176.8485	7.866	13	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:2:1:1:	3:2:	C-2:C-4:	C-2:O-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CHHO)	C(CC)(OC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CHHO)	C(CC)(OC)(H)2	C(C[6a]C[6a]2)(CC)	176.7182	3.050	11	176.7182	9.302	11	176.7182	9.302	11	176.8485	7.866	13	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:2:1:1:	4:2:	C-2:C-4:	C-2:O-2:H-1:H-1:	C[5]-4:C-2:	C(CC[5])(CHHO)	C(CC)(OH)(H)2	C(C[5]C[5]O[5]H)(CC)	C(CC[5])(CHHO)	C(CC)(OH)(H)2	C(C[5]C[5]O[5]H)(CC)	178.9300	0.000	1	178.9300	0.000	1	178.9300	0.000	1	176.7247	7.015	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:2:1:1:	4:2:	C-2:C-4:	C-2:O-2:H-1:H-1:	C[6]-4:C-2:	C(CC[6])(CHHO)	C(CC)(OC)(H)2	C(C[6]C[6,6]C[6]H)(CC)	C(CC[6])(CHHO)	C(CC)(OC)(H)2	C(C[6]C[6,6]C[6]H)(CC)	177.4570	0.000	1	177.4570	0.000	1	175.6220	6.734	2	176.7247	7.015	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:2:1:1:	4:2:	C-2:C-4:	C-2:O-2:H-1:H-1:	C[6]-4:C-2:	C(CC[6])(CHHO)	C(CC)(OH)(H)2	C(C[6]C[6]O[6]H)(CC)	C(CC[6])(CHHO)	C(CC)(OH)(H)2	C(C[6]C[6]O[6]H)(CC)	173.7870	0.000	1	173.7870	0.000	1	175.6220	6.734	2	176.7247	7.015	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:2:2:1:	3:2:	C-2:C-4:	C-2:O-2:O-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CHOO)	C(CC)(OC)2(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CHOO)	C(CC)(OC)2(H)	C(C[6a]C[6a]2)(CC)	175.2420	0.000	1	175.2420	0.000	1	175.2420	0.000	1	175.2420	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	2:4:2:1:	3:2:	C-2:C-4:	O-2:C-4:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHO)	C(OC[6])(CCHH)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHO)	C(OC[6])(CCHH)(CC)(H)	C(C[6a]C[6a]2)(CC)	169.0020	0.000	1	169.0020	0.000	1	169.0020	0.000	1	169.0020	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	3:2:1:1:	3:2:	C-2:C-4:	C-3:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHH)	C(CC[6]C)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHH)	C(CC[6]C)(CC)(H)2	C(C[6a]C[6a]2)(CC)	177.8830	0.000	1	177.8830	0.000	1	177.8830	0.000	1	176.0432	6.132	9	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	3:2:1:1:	3:2:	C-2:C-4:	N-3:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CHHN)	C(NCS)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CHHN)	C(NCS)(CC)(H)2	C(C[6a]C[6a]2)(CC)	175.6321	2.690	7	175.6321	7.236	7	175.8133	6.464	8	176.0432	6.132	9	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	3:2:1:1:	3:2:	C-2:C-4:	N-3:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CHHN)	C(NC[6a]2)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CHHN)	C(NC[6a]2)(CC)(H)2	C(C[6a]C[6a]2)(CC)	177.0810	0.000	1	177.0810	0.000	1	175.8133	6.464	8	176.0432	6.132	9	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	3:2:2:1:	3:2:	C-2:C-4:	N-3:C-2:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHN)	C(NCC)(CC)2(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHN)	C(NCC)(CC)2(H)	C(C[6a]C[6a]2)(CC)	178.4150	0.000	1	178.4150	0.000	1	178.4150	0.000	1	178.4150	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	3:3:2:2:	3:2:	C-2:C-4:	C-3:N-3:C-2:C-2:	C[6a]-3:C-2:	C(CC[6a])(CCCN)	C(CCC)(NCC)(CC)2	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCCN)	C(CCC)(NCC)(CC)2	C(C[6a]C[6a]2)(CC)	176.8910	2.878	2	176.8910	8.282	2	176.8910	8.282	2	176.8910	8.282	2	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	3:3:3:2:	3:2:	C-2:C-4:	C-3:C-3:C-3:C-2:	C[6a]-3:C-2:	C(CC[6a])(CC3)	C(CCC)(COO)2(CC)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CC3)	C(CCC)(COO)2(CC)	C(C[6a]C[6a]2)(CC)	178.4290	0.000	1	178.4290	0.000	1	178.4290	0.000	1	178.4290	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	3:4:3:2:	3:2:	C-2:C-4:	N-3:C-4:C-3:C-2:	C[5a]-3:C-2:	C(CC[5a])(CCCN)	C(NC[6a]H)(CF3)(COO)(CC)	C(C[5a]N[5a]S[5a])(CC)	C(CC[5a])(CCCN)	C(NC[6a]H)(CF3)(COO)(CC)	C(C[5a]N[5a]S[5a])(CC)	176.5260	0.000	1	176.5260	0.000	1	176.5260	0.000	1	176.5260	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	3:4:4:2:	3:2:	C-2:C-4:	C-3:C-4:C-4:C-2:	C[6a]-3:C-2:	C(CC[6a])(CC3)	C(CC[6a]N)(CCHH)(CH3)(CC)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CC3)	C(CC[6a]N)(CCHH)(CH3)(CC)	C(C[6a]C[6a]2)(CC)	177.0670	0.000	1	177.0670	0.000	1	175.1865	7.073	2	175.1865	7.073	2	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	3:4:4:2:	3:2:	C-2:C-4:	C-3:C-4:C-4:C-2:	C[6a]-3:C-2:	C(CC[6a])(CC3)	C(CC[6a]O)(CH3)2(CC)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CC3)	C(CC[6a]O)(CH3)2(CC)	C(C[6a]C[6a]2)(CC)	173.3060	0.000	1	173.3060	0.000	1	175.1865	7.073	2	175.1865	7.073	2	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[5]-3:C-2:	C(CC[5])(CCHH)	C(CCHH)(CC)(H)2	C(C[5]N[5]S[5])(CC)	C(CC[5])(CCHH)	C(CCHH)(CC)(H)2	C(C[5]N[5]S[5])(CC)	179.1430	0.000	1	179.1430	0.000	1	179.1430	0.000	1	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[5a]-3:C-2:	C(CC[5a])(CCHH)	C(CCCH)(CC)(H)2	C(C[5a]C[5a]S[5a])(CC)	C(CC[5a])(CCHH)	C(CCCH)(CC)(H)2	C(C[5a]C[5a]S[5a])(CC)	173.6030	0.000	1	173.6030	0.000	1	175.3707	4.201	8	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[5a]-3:C-2:	C(CC[5a])(CCHH)	C(CCHH)(CC)(H)2	C(C[5a]C[5a,6a]C[5a])(CC)	C(CC[5a])(CCHH)	C(CCHH)(CC)(H)2	C(C[5a]C[5a,6a]C[5a])(CC)	174.7775	2.090	4	174.7775	4.368	4	175.3707	4.201	8	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[5a]-3:C-2:	C(CC[5a])(CCHH)	C(CCHH)(CC)(H)2	C(C[5a]C[5a]2)(CC)	C(CC[5a])(CCHH)	C(CCHH)(CC)(H)2	C(C[5a]C[5a]2)(CC)	178.4560	0.000	1	178.4560	0.000	1	175.3707	4.201	8	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[5a]-3:C-2:	C(CC[5a])(CCHH)	C(CCHH)(CC)(H)2	C(C[5a]C[5a]N[5a])(CC)	C(CC[5a])(CCHH)	C(CCHH)(CC)(H)2	C(C[5a]C[5a]N[5a])(CC)	175.8985	1.302	2	175.8985	1.695	2	175.3707	4.201	8	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6]-3:C-2:	C(CC[6])(CCHH)	C(CCHH)(CC)(H)2	C(C[6]C[6]2)(CC)	C(CC[6])(CCHH)	C(CCHH)(CC)(H)2	C(C[6]C[6]2)(CC)	177.3560	0.000	1	177.3560	0.000	1	176.7020	0.855	2	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6]-3:C-2:	C(CC[6])(CCHH)	C(CCHH)(CC)(H)2	C(C[6]C[6]N[6])(CC)	C(CC[6])(CCHH)	C(CCHH)(CC)(H)2	C(C[6]C[6]N[6])(CC)	176.0480	0.000	1	176.0480	0.000	1	176.7020	0.855	2	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHH)	C(CC3)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHH)	C(CC3)(CC)(H)2	C(C[6a]C[6a]2)(CC)	176.2675	0.849	2	176.2675	0.721	2	176.6437	6.093	46	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHH)	C(CCCH)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHH)	C(CCCH)(CC)(H)2	C(C[6a]C[6a]2)(CC)	174.5450	3.943	2	174.5450	15.546	2	176.6437	6.093	46	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHH)	C(CCHH)(CC)(H)2	C(C[6a]C[6a,6a]2)(CC)	C(CC[6a])(CCHH)	C(CCHH)(CC)(H)2	C(C[6a]C[6a,6a]2)(CC)	177.3977	1.916	3	177.3977	3.672	3	176.6437	6.093	46	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHH)	C(CCHH)(CC)(H)2	C(C[6a]C[6a,6a]C[4,6a])(CC)	C(CC[6a])(CCHH)	C(CCHH)(CC)(H)2	C(C[6a]C[6a,6a]C[4,6a])(CC)	178.5902	0.632	4	178.5902	0.399	4	176.6437	6.093	46	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHH)	C(CCHH)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHH)	C(CCHH)(CC)(H)2	C(C[6a]C[6a]2)(CC)	176.2575	2.381	17	176.2575	5.669	17	176.6437	6.093	46	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHH)	C(CCHH)(CC)(H)2	C(C[6a]C[6a]N[6a])(CC)	C(CC[6a])(CCHH)	C(CCHH)(CC)(H)2	C(C[6a]C[6a]N[6a])(CC)	177.5520	0.000	1	177.5520	0.000	1	176.6437	6.093	46	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHH)	C(CCHN)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHH)	C(CCHN)(CC)(H)2	C(C[6a]C[6a]2)(CC)	178.0425	1.464	2	178.0425	2.145	2	176.6437	6.093	46	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHH)	C(CCHS)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHH)	C(CCHS)(CC)(H)2	C(C[6a]C[6a]2)(CC)	176.2770	0.000	1	176.2770	0.000	1	176.6437	6.093	46	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHH)	C(CC[6]HH)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHH)	C(CC[6]HH)(CC)(H)2	C(C[6a]C[6a]2)(CC)	178.1542	0.582	5	178.1542	0.338	5	176.6437	6.093	46	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHH)	C(CC[6a]HO)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHH)	C(CC[6a]HO)(CC)(H)2	C(C[6a]C[6a]2)(CC)	177.3260	1.397	2	177.3260	1.952	2	176.6437	6.093	46	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHH)	C(CH3)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHH)	C(CH3)(CC)(H)2	C(C[6a]C[6a]2)(CC)	178.7910	0.000	1	178.7910	0.000	1	176.6437	6.093	46	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHH)	C(CHHN)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHH)	C(CHHN)(CC)(H)2	C(C[6a]C[6a]2)(CC)	174.1720	0.000	1	174.1720	0.000	1	176.6437	6.093	46	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHH)	C(CHHO)(CC)(H)2	C(C[6a]C[6a,6a]C[6a])(CC)	C(CC[6a])(CCHH)	C(CHHO)(CC)(H)2	C(C[6a]C[6a,6a]C[6a])(CC)	170.2475	1.985	2	170.2475	3.940	2	176.6437	6.093	46	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	3:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHH)	C(CHHO)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHH)	C(CHHO)(CC)(H)2	C(C[6a]C[6a]2)(CC)	177.4203	2.147	3	177.4203	4.608	3	176.6437	6.093	46	176.5110	5.761	57	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	4:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[5]-4:C-2:	C(CC[5])(CCHH)	C(CHHO)(CC)(H)2	C(C[5]C[5]O[5]H)(CC)	C(CC[5])(CCHH)	C(CHHO)(CC)(H)2	C(C[5]C[5]O[5]H)(CC)	178.0480	0.000	1	178.0480	0.000	1	178.0480	0.000	1	174.8825	4.979	4	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	4:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6]-4:C-2:	C(CC[6])(CCHH)	C(CCHH)(CC)(H)2	C(C[6]C[6]O[6]H)(CC)	C(CC[6])(CCHH)	C(CCHH)(CC)(H)2	C(C[6]C[6]O[6]H)(CC)	173.3445	0.421	2	173.3445	0.177	2	173.8273	0.788	3	174.8825	4.979	4	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:1:1:	4:2:	C-2:C-4:	C-4:C-2:H-1:H-1:	C[6]-4:C-2:	C(CC[6])(CCHH)	C(CCHH)(CC)(H)2	C(C[6]N[5,6]C[6]H)(CC)	C(CC[6])(CCHH)	C(CCHH)(CC)(H)2	C(C[6]N[5,6]C[6]H)(CC)	174.7930	0.000	1	174.7930	0.000	1	173.8273	0.788	3	174.8825	4.979	4	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:2:1:	3:2:	C-2:C-4:	C-4:C-2:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCCH)	C(CCHH)(CC)(CN)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCCH)	C(CCHH)(CC)(CN)(H)	C(C[6a]C[6a]2)(CC)	176.4195	3.672	2	176.4195	13.484	2	176.4195	13.484	2	177.4648	3.174	38	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:2:1:	3:2:	C-2:C-4:	C-4:C-2:O-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHO)	C(CCHN)(CC)(OH)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHO)	C(CCHN)(CC)(OH)(H)	C(C[6a]C[6a]2)(CC)	177.8790	0.000	2	177.8790	0.000	2	177.6844	2.533	34	177.4648	3.174	38	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:2:1:	3:2:	C-2:C-4:	C-4:C-2:O-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHO)	C(CH3)(CC)(OH)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHO)	C(CH3)(CC)(OH)(H)	C(C[6a]C[6a]2)(CC)	177.6722	1.641	32	177.6722	2.694	32	177.6844	2.533	34	177.4648	3.174	38	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:2:1:	3:2:	C-2:C-4:	N-4:C-2:S-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CHNS)	C(NC3)(CC)(SC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CHNS)	C(NC3)(CC)(SC)(H)	C(C[6a]C[6a]2)(CC)	175.8020	0.000	1	175.8020	0.000	1	175.8020	0.000	1	177.4648	3.174	38	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:2:2:1:	3:2:	C-2:C-4:	P-4:C-2:O-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CHOP)	C(PC[6a]C[6]O)(CC)(OH)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CHOP)	C(PC[6a]C[6]O)(CC)(OH)(H)	C(C[6a]C[6a]2)(CC)	173.7550	0.000	1	173.7550	0.000	1	173.7550	0.000	1	177.4648	3.174	38	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:3:2:1:	3:2:	C-2:C-4:	C-4:C-3:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCCH)	C(CHHO)(CCH)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCCH)	C(CHHO)(CCH)(CC)(H)	C(C[6a]C[6a]2)(CC)	177.2050	0.148	2	177.2050	0.022	2	177.2050	0.022	2	177.3693	0.092	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:3:2:1:	3:2:	C-2:C-4:	C-4:N-3:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHN)	C(CH3)(NCH)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHN)	C(CH3)(NCH)(CC)(H)	C(C[6a]C[6a]2)(CC)	177.6980	0.000	1	177.6980	0.000	1	177.6980	0.000	1	177.3693	0.092	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:3:2:1:	4:2:	C-2:C-4:	C-4:C-3:C-2:H-1:	C[6]-4:C-2:	C(CC[6])(CCCH)	C(CCHO)(CCH)(CC)(H)	C(C[6]C[5,6]C[6]H)(CC)	C(CC[6])(CCCH)	C(CCHO)(CCH)(CC)(H)	C(C[6]C[5,6]C[6]H)(CC)	160.2390	0.000	1	160.2390	0.000	1	160.2390	0.000	1	160.2390	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:3:2:2:	3:2:	C-2:C-4:	C-4:C-3:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a])(CCCO)	C(CC[5a]HH)(COO)(CC)(OH)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCCO)	C(CC[5a]HH)(COO)(CC)(OH)	C(C[6a]C[6a]2)(CC)	175.6810	0.000	1	175.6810	0.000	1	175.9295	0.124	2	175.2572	1.977	4	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:3:2:2:	3:2:	C-2:C-4:	C-4:C-3:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a])(CCCO)	C(CF3)(COO)(CC)(OH)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCCO)	C(CF3)(COO)(CC)(OH)	C(C[6a]C[6a]2)(CC)	176.1780	0.000	1	176.1780	0.000	1	175.9295	0.124	2	175.2572	1.977	4	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:3:2:2:	3:2:	C-2:C-4:	N-4:C-3:C-2:C-2:	C[6a]-3:C-2:	C(CC[6a])(CCCN)	C(NCCH)(CCH)(CC)2	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCCN)	C(NCCH)(CCH)(CC)2	C(C[6a]C[6a]2)(CC)	174.5850	2.000	2	174.5850	3.999	2	174.5850	3.999	2	175.2572	1.977	4	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:2:1:	3:2:	C-2:C-4:	C-4:C-4:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCCH)	C(CCHH)(CCHO)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCCH)	C(CCHH)(CCHO)(CC)(H)	C(C[6a]C[6a]2)(CC)	176.0540	3.189	2	176.0540	10.170	2	176.5881	2.935	9	175.9415	4.927	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:2:1:	3:2:	C-2:C-4:	C-4:C-4:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCCH)	C(CCHH)2(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCCH)	C(CCHH)2(CC)(H)	C(C[6a]C[6a]2)(CC)	177.3930	0.000	1	177.3930	0.000	1	176.5881	2.935	9	175.9415	4.927	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:2:1:	3:2:	C-2:C-4:	C-4:C-4:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCCH)	C(CC[6a]3)(CH3)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCCH)	C(CC[6a]3)(CH3)(CC)(H)	C(C[6a]C[6a]2)(CC)	175.5330	0.000	1	175.5330	0.000	1	176.5881	2.935	9	175.9415	4.927	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:2:1:	3:2:	C-2:C-4:	C-4:C-4:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCCH)	C(CC[6a]HH)(CHHN)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCCH)	C(CC[6a]HH)(CHHN)(CC)(H)	C(C[6a]C[6a]2)(CC)	179.4300	0.000	1	179.4300	0.000	1	176.5881	2.935	9	175.9415	4.927	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:2:1:	3:2:	C-2:C-4:	C-4:C-4:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCCH)	C(CC[6a]HO)(CHHO)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCCH)	C(CC[6a]HO)(CHHO)(CC)(H)	C(C[6a]C[6a]2)(CC)	175.4475	0.097	2	175.4475	0.009	2	176.5881	2.935	9	175.9415	4.927	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:2:1:	3:2:	C-2:C-4:	C-4:C-4:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCCH)	C(CH3)2(CC)(H)	C(C[6a]C[5,6a]C[6a])(CC)	C(CC[6a])(CCCH)	C(CH3)2(CC)(H)	C(C[6a]C[5,6a]C[6a])(CC)	176.9670	0.000	2	176.9670	0.000	2	176.5881	2.935	9	175.9415	4.927	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:2:1:	3:2:	C-2:C-4:	C-4:N-4:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a])(CCHN)	C(CH3)(NC3)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCHN)	C(CH3)(NC3)(CC)(H)	C(C[6a]C[6a]2)(CC)	173.0315	2.258	2	173.0315	5.098	2	173.0315	5.098	2	175.9415	4.927	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:2:2:	3:2:	C-2:C-4:	C-4:C-4:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a])(CCCO)	C(CCHH)(CCHN)(CC)(OH)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCCO)	C(CCHH)(CCHN)(CC)(OH)	C(C[6a]C[6a]2)(CC)	176.2695	0.491	2	176.2695	0.242	2	176.5511	4.045	43	176.5511	4.045	43	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:2:2:	3:2:	C-2:C-4:	C-4:C-4:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a])(CCCO)	C(CCHN)(CF3)(CC)(OH)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCCO)	C(CCHN)(CF3)(CC)(OH)	C(C[6a]C[6a]2)(CC)	174.1285	0.657	2	174.1285	0.432	2	176.5511	4.045	43	176.5511	4.045	43	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:2:2:	3:2:	C-2:C-4:	C-4:C-4:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a])(CCCO)	C(CH3)2(CC)(OH)	C(C[6a]C[5a,6a]C[6a])(CC)	C(CC[6a])(CCCO)	C(CH3)2(CC)(OH)	C(C[6a]C[5a,6a]C[6a])(CC)	177.3225	0.861	2	177.3225	0.741	2	176.5511	4.045	43	176.5511	4.045	43	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:2:2:	3:2:	C-2:C-4:	C-4:C-4:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a])(CCCO)	C(CH3)2(CC)(OH)	C(C[6a]C[6,6a]C[6a])(CC)	C(CC[6a])(CCCO)	C(CH3)2(CC)(OH)	C(C[6a]C[6,6a]C[6a])(CC)	178.4317	0.219	4	178.4317	0.048	4	176.5511	4.045	43	176.5511	4.045	43	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:2:2:	3:2:	C-2:C-4:	C-4:C-4:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a])(CCCO)	C(CH3)2(CC)(OH)	C(C[6a]C[6a,6a]2)(CC)	C(CC[6a])(CCCO)	C(CH3)2(CC)(OH)	C(C[6a]C[6a,6a]2)(CC)	177.8500	0.908	2	177.8500	0.824	2	176.5511	4.045	43	176.5511	4.045	43	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:2:2:	3:2:	C-2:C-4:	C-4:C-4:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a])(CCCO)	C(CH3)2(CC)(OH)	C(C[6a]C[6a,6a]C[6a])(CC)	C(CC[6a])(CCCO)	C(CH3)2(CC)(OH)	C(C[6a]C[6a,6a]C[6a])(CC)	175.9859	3.129	7	175.9859	9.788	7	176.5511	4.045	43	176.5511	4.045	43	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:2:2:	3:2:	C-2:C-4:	C-4:C-4:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a])(CCCO)	C(CH3)2(CC)(OH)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCCO)	C(CH3)2(CC)(OH)	C(C[6a]C[6a]2)(CC)	176.5356	1.863	20	176.5356	3.472	20	176.5511	4.045	43	176.5511	4.045	43	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:2:2:	3:2:	C-2:C-4:	C-4:C-4:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a])(CCCO)	C(CH3)2(CC)(OH)	C(C[6a]C[6a]N[6a])(CC)	C(CC[6a])(CCCO)	C(CH3)2(CC)(OH)	C(C[6a]C[6a]N[6a])(CC)	176.0538	1.728	4	176.0538	2.988	4	176.5511	4.045	43	176.5511	4.045	43	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:2:2:	4:2:	C-2:C-4:	C-4:C-4:C-2:O-2:	C[5]-4:C-2:	C(CC[5])(CCCO)	C(CH3)2(CC)(OH)	C(C[5]C[5]2Fe)(CC)	C(CC[5])(CCCO)	C(CH3)2(CC)(OH)	C(C[5]C[5]2Fe)(CC)	173.0390	1.387	2	173.0390	1.925	2	173.0390	1.925	2	173.0390	1.925	2	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:3:2:	3:2:	C-2:C-4:	C-4:C-4:C-3:C-2:	C[6a]-3:C-2:	C(CC[6a])(CC3)	C(CH3)2(COO)(CC)	C(C[6a]C[6a]N[6a])(CC)	C(CC[6a])(CC3)	C(CH3)2(COO)(CC)	C(C[6a]C[6a]N[6a])(CC)	174.5130	0.000	1	174.5130	0.000	1	174.5130	0.000	1	172.9980	3.273	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:3:2:	3:2:	C-2:C-4:	C-4:P-4:N-3:C-2:	C[6a]-3:C-2:	C(CC[6a])(CCNP)	C(CF3)(PO3)(NCH)(CC)	C(C[6a]C[6a]2)(CC)	C(CC[6a])(CCNP)	C(CF3)(PO3)(NCH)(CC)	C(C[6a]C[6a]2)(CC)	172.2405	1.761	2	172.2405	3.103	2	172.2405	3.103	2	172.9980	3.273	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:4:2:	3:2:	C-2:C-4:	C-4:C-4:C-4:C-2:	C[4]-3:C-2:	C(CC[4])(CC3)	C(CH3)3(CC)	C(C[4]Se[4]C[4])(CC)	C(CC[4])(CC3)	C(CH3)3(CC)	C(C[4]Se[4]C[4])(CC)	176.2810	0.000	1	176.2810	0.000	1	176.2810	0.000	1	177.8137	2.355	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:4:2:	3:2:	C-2:C-4:	C-4:C-4:C-4:C-2:	C[5a]-3:C-2:	C(CC[5a])(CC3)	C(CH3)3(CC)	C(C[5a]C[5a]N[5a])(CC)	C(CC[5a])(CC3)	C(CH3)3(CC)	C(C[5a]C[5a]N[5a])(CC)	179.8050	0.000	1	179.8050	0.000	1	179.8050	0.000	1	177.8137	2.355	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:4:2:	3:2:	C-2:C-4:	C-4:C-4:C-4:C-2:	C[6a]-3:C-2:	C(CC[6a])(CC3)	C(CH3)3(CC)	C(C[6a]C[5a,6a]2)(CC)	C(CC[6a])(CC3)	C(CH3)3(CC)	C(C[6a]C[5a,6a]2)(CC)	176.3825	0.801	2	176.3825	0.642	2	177.7220	1.944	5	177.8137	2.355	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:4:2:	3:2:	C-2:C-4:	C-4:C-4:C-4:C-2:	C[6a]-3:C-2:	C(CC[6a])(CC3)	C(CH3)3(CC)	C(C[6a]C[6a,6a]2)(CC)	C(CC[6a])(CC3)	C(CH3)3(CC)	C(C[6a]C[6a,6a]2)(CC)	177.7460	0.000	1	177.7460	0.000	1	177.7220	1.944	5	177.8137	2.355	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:4:2:	3:2:	C-2:C-4:	C-4:C-4:C-4:C-2:	C[6a]-3:C-2:	C(CC[6a])(CC3)	C(CH3)3(CC)	C(C[6a]C[6a,6a]C[6a])(CC)	C(CC[6a])(CC3)	C(CH3)3(CC)	C(C[6a]C[6a,6a]C[6a])(CC)	179.0495	0.142	2	179.0495	0.020	2	177.7220	1.944	5	177.8137	2.355	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:4:2:	4:2:	C-2:C-4:	C-4:C-4:C-4:C-2:	Ge[6]-4:C-2:	C(CGe[6])(CC3)	C(CH3)3(CC)	C(Ge[6]C[6]N[6]N)(CC)	C(CGe[6])(CC3)	C(CH3)3(CC)	C(Ge[6]C[6]N[6]N)(CC)	177.8130	0.000	1	177.8130	0.000	1	177.8130	0.000	1	177.5225	0.169	2	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:4:2:	4:2:	C-2:C-4:	C-4:C-4:C-4:C-2:	Si[4]-4:C-2:	C(CSi[4])(CC3)	C(CH3)3(CC)	C(Si[4]N[4,5]C[4]C)(CC)	C(CSi[4])(CC3)	C(CH3)3(CC)	C(Si[4]N[4,5]C[4]C)(CC)	177.2320	0.000	1	177.2320	0.000	1	177.2320	0.000	1	177.5225	0.169	2	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	2:4:	4:4:4:2:	5:2:	C-2:C-4:	C-4:C-4:C-4:C-2:	Nb[6]-5:C-2:	C(CNb[6])(CC3)	C(CH3)3(CC)	C(Nb[6]N[6]2NN)(CC)	C(CNb[6])(CC3)	C(CH3)3(CC)	C(Nb[6]N[6]2NN)(CC)	179.1320	0.000	1	179.1320	0.000	1	179.1320	0.000	1	179.1320	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	2:1:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-2:C-1:	C(CH3)(CC)	C(CC)(H)3	C(CC)(C)	C(CH3)(CC)	C(CC)(H)3	C(CC)(C)	109.2980	0.000	1	109.2980	0.000	1	109.2980	0.000	1	109.2980	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	2:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-2:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CC)2	C(CH3)(CC)	C(CC)(H)3	C(CC)2	175.0234	7.357	7	175.0234	54.120	7	175.0234	54.120	7	161.8695	365.558	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	2:2:	C-4:C-2:	C-2:H-1:H-1:O-1:	C-2:C-2:	C(CHHO)(CC)	C(CC)(H)2(O)	C(CC)2	C(CHHO)(CC)	C(CC)(H)2(O)	C(CC)2	138.8503	0.210	4	138.8503	0.044	4	138.8503	0.044	4	161.8695	365.558	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	3:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	B-3:C-2:	C(CH3)(CB)	C(CC)(H)3	C(BBN)(CC)	C(CH3)(CB)	C(CC)(H)3	C(BBN)(CC)	178.7590	0.000	1	178.7590	0.000	1	179.1980	0.385	2	176.3430	185.098	28	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	3:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	B-3:C-2:	C(CH3)(CB)	C(CC)(H)3	C(BNO)(CC)	C(CH3)(CB)	C(CC)(H)3	C(BNO)(CC)	179.6370	0.000	1	179.6370	0.000	1	179.1980	0.385	2	176.3430	185.098	28	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	3:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CBC)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CBC)(CC)	177.9860	0.000	1	177.9860	0.000	1	176.1233	199.188	26	176.3430	185.098	28	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	3:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CCO)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CCO)(CC)	107.1320	0.000	1	107.1320	0.000	1	176.1233	199.188	26	176.3430	185.098	28	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	3:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CCP)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CCP)(CC)	179.1600	0.000	1	179.1600	0.000	1	176.1233	199.188	26	176.3430	185.098	28	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	3:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CC[5]O)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CC[5]O)(CC)	178.5790	0.000	1	178.5790	0.000	1	176.1233	199.188	26	176.3430	185.098	28	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	3:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CC[6a]O)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CC[6a]O)(CC)	178.3920	0.922	2	178.3920	0.850	2	176.1233	199.188	26	176.3430	185.098	28	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	3:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CCoC)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CCoC)(CC)	175.8365	1.610	2	175.8365	2.592	2	176.1233	199.188	26	176.3430	185.098	28	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	3:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CIrC)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CIrC)(CC)	179.4940	0.000	1	179.4940	0.000	1	176.1233	199.188	26	176.3430	185.098	28	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	3:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CN[6]C)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CN[6]C)(CC)	179.7230	0.000	1	179.7230	0.000	1	176.1233	199.188	26	176.3430	185.098	28	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	3:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(CC)	C(CC)(H)3	C(COO)(CC)	C(CH3)(CC)	C(CC)(H)3	C(COO)(CC)	179.3097	0.397	15	179.3097	0.158	15	176.1233	199.188	26	176.3430	185.098	28	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	3:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CSiC)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CSiC)(CC)	179.0300	0.000	1	179.0300	0.000	1	176.1233	199.188	26	176.3430	185.098	28	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	4:2:	C-4:C-2:	C-2:Br-1:H-1:H-1:	C-4:C-2:	C(CBrHH)(CC)	C(CC)(Br)(H)2	C(CCCO)(CC)	C(CBrHH)(CC)	C(CC)(Br)(H)2	C(CCCO)(CC)	178.3745	1.535	2	178.3745	2.357	2	178.3745	2.357	2	178.3587	1.105	27	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	4:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-4:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CC3)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CC3)(CC)	175.4340	0.000	1	175.4340	0.000	1	178.4115	1.078	22	178.3587	1.105	27	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	4:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-4:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CCHH)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CCHH)(CC)	178.6798	0.608	5	178.6798	0.370	5	178.4115	1.078	22	178.3587	1.105	27	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	4:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-4:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CC[3]HO)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CC[3]HO)(CC)	179.1020	0.000	1	179.1020	0.000	1	178.4115	1.078	22	178.3587	1.105	27	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	4:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-4:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CC[5,6]HH)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CC[5,6]HH)(CC)	179.2190	0.000	1	179.2190	0.000	1	178.4115	1.078	22	178.3587	1.105	27	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	4:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-4:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CC[5]CC)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CC[5]CC)(CC)	178.0530	0.000	1	178.0530	0.000	1	178.4115	1.078	22	178.3587	1.105	27	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	4:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-4:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CC[6a]2O)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CC[6a]2O)(CC)	179.8020	0.000	1	179.8020	0.000	1	178.4115	1.078	22	178.3587	1.105	27	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	4:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-4:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CC[6a]C[6]H)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CC[6a]C[6]H)(CC)	178.5680	0.000	1	178.5680	0.000	1	178.4115	1.078	22	178.3587	1.105	27	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	4:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-4:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CHHN)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CHHN)(CC)	178.1756	0.965	7	178.1756	0.931	7	178.4115	1.078	22	178.3587	1.105	27	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	4:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-4:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CHOP)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CHOP)(CC)	179.5490	0.000	1	179.5490	0.000	1	178.4115	1.078	22	178.3587	1.105	27	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	4:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-4:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CN[5]HH)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CN[5]HH)(CC)	179.0780	0.000	1	179.0780	0.000	1	178.4115	1.078	22	178.3587	1.105	27	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	4:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-4:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CRu2C)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CRu2C)(CC)	177.4390	0.000	1	177.4390	0.000	1	178.4115	1.078	22	178.3587	1.105	27	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	4:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	C-4:C-2:	C(CH3)(CC)	C(CC)(H)3	C(CSnCH)(CC)	C(CH3)(CC)	C(CC)(H)3	C(CSnCH)(CC)	178.1820	0.000	1	178.1820	0.000	1	178.4115	1.078	22	178.3587	1.105	27	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	4:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	P-4:C-2:	C(CH3)(CP)	C(CC)(H)3	C(PC[6a]PdC)(CC)	C(CH3)(CP)	C(CC)(H)3	C(PC[6a]PdC)(CC)	178.0080	1.789	2	178.0080	3.200	2	177.9610	1.607	3	178.3587	1.105	27	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	4:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	P-4:C-2:	C(CH3)(CP)	C(CC)(H)3	C(PC[6a]RuC)(CC)	C(CH3)(CP)	C(CC)(H)3	C(PC[6a]RuC)(CC)	177.8670	0.000	1	177.8670	0.000	1	177.9610	1.607	3	178.3587	1.105	27	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	5:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	P-5:C-2:	C(CH3)(CP)	C(CC)(H)3	C(PC[6a]Pd2C)(CC)	C(CH3)(CP)	C(CC)(H)3	C(PC[6a]Pd2C)(CC)	179.2170	0.000	1	179.2170	0.000	1	178.6800	0.490	3	178.6800	0.490	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:1:1:1:	5:2:	C-4:C-2:	C-2:H-1:H-1:H-1:	P-5:C-2:	C(CH3)(CP)	C(CC)(H)3	C(PC[6a]PdPtC)(CC)	C(CH3)(CP)	C(CC)(H)3	C(PC[6a]PdPtC)(CC)	178.4115	0.740	2	178.4115	0.548	2	178.6800	0.490	3	178.6800	0.490	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:1:	C-4:C-2:	C-2:O-2:H-1:H-1:	C-2:H-1:	C(CHHO)(CH)	C(CC)(OC)(H)2	C(CC)(H)	C(CHHO)(CH)	C(CC)(OC)(H)2	C(CC)(H)	177.5716	1.269	45	177.5716	1.612	45	177.5716	1.612	45	177.7165	1.438	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:1:	C-4:C-2:	N-2:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NC[5])(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NC[5])(CC)(H)2	C(CC)(H)	177.4780	0.300	2	177.4780	0.090	2	177.8450	1.138	8	177.7165	1.438	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:1:	C-4:C-2:	N-2:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NP[6])(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NP[6])(CC)(H)2	C(CC)(H)	177.9673	1.226	6	177.9673	1.504	6	177.8450	1.138	8	177.7165	1.438	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:1:	C-4:C-2:	O-2:C-2:H-1:H-1:	C-2:H-1:	C(CHHO)(CH)	C(OB[6])(CC)(H)2	C(CC)(H)	C(CHHO)(CH)	C(OB[6])(CC)(H)2	C(CC)(H)	178.0825	1.420	4	178.0825	2.015	4	177.7206	1.413	99	177.7165	1.438	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:1:	C-4:C-2:	O-2:C-2:H-1:H-1:	C-2:H-1:	C(CHHO)(CH)	C(OC[3x6])(CC)(H)2	C(CC)(H)	C(CHHO)(CH)	C(OC[3x6])(CC)(H)2	C(CC)(H)	179.6950	0.000	1	179.6950	0.000	1	177.7206	1.413	99	177.7165	1.438	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:1:	C-4:C-2:	O-2:C-2:H-1:H-1:	C-2:H-1:	C(CHHO)(CH)	C(OC[5,6])(CC)(H)2	C(CC)(H)	C(CHHO)(CH)	C(OC[5,6])(CC)(H)2	C(CC)(H)	176.2645	1.590	2	176.2645	2.529	2	177.7206	1.413	99	177.7165	1.438	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:1:	C-4:C-2:	O-2:C-2:H-1:H-1:	C-2:H-1:	C(CHHO)(CH)	C(OC[5])(CC)(H)2	C(CC)(H)	C(CHHO)(CH)	C(OC[5])(CC)(H)2	C(CC)(H)	177.3030	0.000	1	177.3030	0.000	1	177.7206	1.413	99	177.7165	1.438	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:1:	C-4:C-2:	O-2:C-2:H-1:H-1:	C-2:H-1:	C(CHHO)(CH)	C(OC[5a])(CC)(H)2	C(CC)(H)	C(CHHO)(CH)	C(OC[5a])(CC)(H)2	C(CC)(H)	177.9100	0.697	2	177.9100	0.486	2	177.7206	1.413	99	177.7165	1.438	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:1:	C-4:C-2:	O-2:C-2:H-1:H-1:	C-2:H-1:	C(CHHO)(CH)	C(OC[6])(CC)(H)2	C(CC)(H)	C(CHHO)(CH)	C(OC[6])(CC)(H)2	C(CC)(H)	178.8387	0.513	7	178.8387	0.264	7	177.7206	1.413	99	177.7165	1.438	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:1:	C-4:C-2:	O-2:C-2:H-1:H-1:	C-2:H-1:	C(CHHO)(CH)	C(OC[6a])(CC)(H)2	C(CC)(H)	C(CHHO)(CH)	C(OC[6a])(CC)(H)2	C(CC)(H)	177.6194	1.162	82	177.6194	1.349	82	177.7206	1.413	99	177.7165	1.438	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:1:	C-4:C-2:	O-2:C-2:H-1:H-1:	C-2:I-1:	C(CHHO)(CI)	C(OC[6a])(CC)(H)2	C(CC)(I)	C(CHHO)(CI)	C(OC[6a])(CC)(H)2	C(CC)(I)	177.7200	1.234	7	177.7200	1.522	7	177.7200	1.522	7	177.7165	1.438	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:1:	C-4:C-2:	S-2:C-2:H-1:H-1:	C-2:H-1:	C(CHHS)(CH)	C(SC[6])(CC)(H)2	C(CC)(H)	C(CHHS)(CH)	C(SC[6])(CC)(H)2	C(CC)(H)	178.8735	0.230	2	178.8735	0.053	2	178.7502	0.889	4	177.7165	1.438	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:1:	C-4:C-2:	S-2:C-2:H-1:H-1:	C-2:H-1:	C(CHHS)(CH)	C(SC[6a])(CC)(H)2	C(CC)(H)	C(CHHS)(CH)	C(SC[6a])(CC)(H)2	C(CC)(H)	178.6270	1.598	2	178.6270	2.554	2	178.7502	0.889	4	177.7165	1.438	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:1:	C-4:C-2:	Se-2:C-2:H-1:H-1:	C-2:H-1:	C(CSeHH)(CH)	C(SeC[5])(CC)(H)2	C(CC)(H)	C(CSeHH)(CH)	C(SeC[5])(CC)(H)2	C(CC)(H)	178.8580	0.000	1	178.8580	0.000	1	178.1775	0.926	2	177.7165	1.438	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:1:	C-4:C-2:	Se-2:C-2:H-1:H-1:	C-2:H-1:	C(CSeHH)(CH)	C(SeC[6a])(CC)(H)2	C(CC)(H)	C(CSeHH)(CH)	C(SeC[6a])(CC)(H)2	C(CC)(H)	177.4970	0.000	1	177.4970	0.000	1	178.1775	0.926	2	177.7165	1.438	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:2:	C-4:C-2:	C-2:O-2:H-1:H-1:	C-2:C-2:	C(CHHO)(CC)	C(CC)(OC)(H)2	C(CC)2	C(CHHO)(CC)	C(CC)(OC)(H)2	C(CC)2	177.0893	1.930	36	177.0893	3.725	36	177.2793	3.506	42	177.1061	3.903	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:2:	C-4:C-2:	C-2:O-2:H-1:H-1:	C-2:C-2:	C(CHHO)(CC)	C(CC)(OH)(H)2	C(CC)2	C(CHHO)(CC)	C(CC)(OH)(H)2	C(CC)2	178.3380	1.009	5	178.3380	1.017	5	177.2793	3.506	42	177.1061	3.903	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:2:	C-4:C-2:	C-2:O-2:H-1:H-1:	C-2:C-2:	C(CHHO)(CC)	C(CC)(OS)(H)2	C(CC)2	C(CHHO)(CC)	C(CC)(OS)(H)2	C(CC)2	178.8240	0.000	1	178.8240	0.000	1	177.2793	3.506	42	177.1061	3.903	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	2:2:	C-4:C-2:	O-2:C-2:H-1:H-1:	C-2:C-2:	C(CHHO)(CC)	C(OC[6a])(CC)(H)2	C(CC)2	C(CHHO)(CC)	C(OC[6a])(CC)(H)2	C(CC)2	176.1966	2.380	8	176.1966	5.663	8	176.1966	5.663	8	177.1061	3.903	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	3:2:	C-4:C-2:	O-2:C-2:H-1:H-1:	C-3:C-2:	C(CHHO)(CC)	C(OC[6a])(CC)(H)2	C(CC[6a]O)(CC)	C(CHHO)(CC)	C(OC[6a])(CC)(H)2	C(CC[6a]O)(CC)	178.9450	0.000	1	178.9450	0.000	1	178.9450	0.000	1	178.9450	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	4:2:	C-4:C-2:	C-2:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CC)2(H)2	C(CC[6a]HH)(CC)	C(CCHH)(CC)	C(CC)2(H)2	C(CC[6a]HH)(CC)	163.8745	0.142	2	163.8745	0.020	2	163.8745	0.020	2	172.0511	36.219	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	4:2:	C-4:C-2:	C-2:O-2:H-1:H-1:	C-4:C-2:	C(CHHO)(CC)	C(CC)(OC)(H)2	C(CCHO)(CC)	C(CHHO)(CC)	C(CC)(OC)(H)2	C(CCHO)(CC)	179.0850	0.000	1	179.0850	0.000	1	177.6470	2.273	8	172.0511	36.219	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	4:2:	C-4:C-2:	C-2:O-2:H-1:H-1:	C-4:C-2:	C(CHHO)(CC)	C(CC)(OC)(H)2	C(CHHO)(CC)	C(CHHO)(CC)	C(CC)(OC)(H)2	C(CHHO)(CC)	177.8920	1.141	4	177.8920	1.303	4	177.6470	2.273	8	172.0511	36.219	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	4:2:	C-4:C-2:	C-2:O-2:H-1:H-1:	C-4:C-2:	C(CHHO)(CC)	C(CC)(OH)(H)2	C(CCHH)(CC)	C(CHHO)(CC)	C(CC)(OH)(H)2	C(CCHH)(CC)	176.8410	1.968	3	176.8410	3.873	3	177.6470	2.273	8	172.0511	36.219	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	4:2:	C-4:C-2:	C-2:O-2:H-1:H-1:	Si-4:C-2:	C(CHHO)(CSi)	C(CC)(OC)(H)2	C(SiC3)(CC)	C(CHHO)(CSi)	C(CC)(OC)(H)2	C(SiC3)(CC)	174.1040	0.000	1	174.1040	0.000	1	174.1040	0.000	1	172.0511	36.219	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	4:2:	C-4:C-2:	C-2:S-2:H-1:H-1:	C-4:C-2:	C(CHHS)(CC)	C(CC)(SC)(H)2	C(CCHH)(CC)	C(CHHS)(CC)	C(CC)(SC)(H)2	C(CCHH)(CC)	177.2435	2.741	2	177.2435	7.516	2	177.7767	4.611	3	172.0511	36.219	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	4:2:	C-4:C-2:	C-2:S-2:H-1:H-1:	C-4:C-2:	C(CHHS)(CC)	C(CC)(SC)(H)2	C(CHHS)(CC)	C(CHHS)(CC)	C(CC)(SC)(H)2	C(CHHS)(CC)	178.8430	0.000	1	178.8430	0.000	1	177.7767	4.611	3	172.0511	36.219	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	4:2:	C-4:C-2:	C-2:S-2:H-1:H-1:	Si-4:C-2:	C(CHHS)(CSi)	C(CC)(SC)(H)2	C(SiSiCC)(CC)	C(CHHS)(CSi)	C(CC)(SC)(H)2	C(SiSiCC)(CC)	178.1625	1.399	2	178.1625	1.958	2	178.1625	1.958	2	172.0511	36.219	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	4:2:	C-4:C-2:	N-2:C-2:H-1:H-1:	C-4:C-2:	C(CHHN)(CC)	C(NC[6a])(CC)(H)2	C(CHHN)(CC)	C(CHHN)(CC)	C(NC[6a])(CC)(H)2	C(CHHN)(CC)	160.5900	0.000	1	160.5900	0.000	1	160.5900	0.000	1	172.0511	36.219	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	4:2:	C-4:C-2:	O-2:C-2:H-1:H-1:	C-4:C-2:	C(CHHO)(CC)	C(OC[6a])(CC)(H)2	C(CC[6a]HN)(CC)	C(CHHO)(CC)	C(OC[6a])(CC)(H)2	C(CC[6a]HN)(CC)	178.2435	1.753	2	178.2435	3.073	2	170.5842	30.742	33	172.0511	36.219	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	4:2:	C-4:C-2:	O-2:C-2:H-1:H-1:	C-4:C-2:	C(CHHO)(CC)	C(OC[6a])(CC)(H)2	C(CHHO)(CC)	C(CHHO)(CC)	C(OC[6a])(CC)(H)2	C(CHHO)(CC)	168.4887	4.636	25	168.4887	21.490	25	170.5842	30.742	33	172.0511	36.219	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	4:2:	C-4:C-2:	O-2:C-2:H-1:H-1:	C-4:C-2:	C(CHHO)(CC)	C(OC[6a])(CC)(H)2	C(CN[6]HH)(CC)	C(CHHO)(CC)	C(OC[6a])(CC)(H)2	C(CN[6]HH)(CC)	176.3125	0.988	4	176.3125	0.977	4	170.5842	30.742	33	172.0511	36.219	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:1:1:	4:2:	C-4:C-2:	O-2:C-2:H-1:H-1:	C-4:C-2:	C(CHHO)(CC)	C(OSi)(CC)(H)2	C(CC[5]HO)(CC)	C(CHHO)(CC)	C(OSi)(CC)(H)2	C(CC[5]HO)(CC)	177.6630	1.848	2	177.6630	3.416	2	170.5842	30.742	33	172.0511	36.219	50	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:2:1:	2:2:	C-4:C-2:	C-2:C-2:C-2:F-1:	C-2:C-2:	C(CCCF)(CC)	C(CC)3(F)	C(CC)2	C(CCCF)(CC)	C(CC)3(F)	C(CC)2	115.6675	0.732	2	115.6675	0.536	2	115.6675	0.536	2	135.4530	1174.666	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:2:1:	2:2:	C-4:C-2:	C-2:O-2:O-2:H-1:	C-2:C-2:	C(CHOO)(CC)	C(CC)(OC)2(H)	C(CC)2	C(CHOO)(CC)	C(CC)(OC)2(H)	C(CC)2	175.0240	0.000	1	175.0240	0.000	1	175.0240	0.000	1	135.4530	1174.666	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:2:2:1:	4:2:	C-4:C-2:	C-2:O-2:O-2:H-1:	C-4:C-2:	C(CHOO)(CC)	C(CC)(OC)2(H)	C(CN[6a]HH)(CC)	C(CHOO)(CC)	C(CC)(OC)2(H)	C(CN[6a]HH)(CC)	175.5260	0.000	1	175.5260	0.000	1	175.5260	0.000	1	175.5260	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	2:4:4:2:	2:1:	C-4:C-2:	O-2:C-4:C-4:C-2:	C-2:H-1:	C(CCCO)(CH)	C(OC[6a])(CCHN)(CH3)(CC)	C(CC)(H)	C(CCCO)(CH)	C(OC[6a])(CCHN)(CH3)(CC)	C(CC)(H)	177.4987	1.831	6	177.4987	3.351	6	177.4987	3.351	6	177.4987	3.351	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	C-3:C-2:H-1:H-1:	C-2:C-1:	C(CCHH)(CC)	C(CHH)(CC)(H)2	C(CC)(C)	C(CCHH)(CC)	C(CHH)(CC)(H)2	C(CC)(C)	105.2830	0.000	1	105.2830	0.000	1	105.2830	0.000	1	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	C[6]-3:C-2:H-1:H-1:	C-2:H-1:	C(CC[6]HH)(CH)	C(C[6]C[6]2)(CC)(H)2	C(CC)(H)	C(CC[6]HH)(CH)	C(C[6]C[6]2)(CC)(H)2	C(CC)(H)	178.2510	0.000	1	178.2510	0.000	1	178.2510	0.000	1	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NCC)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NCC)(CC)(H)2	C(CC)(H)	178.0873	1.038	20	178.0873	1.077	20	178.0215	0.973	71	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NCH)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NCH)(CC)(H)2	C(CC)(H)	178.1466	1.110	11	178.1466	1.232	11	178.0215	0.973	71	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NCS)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NCS)(CC)(H)2	C(CC)(H)	178.0910	1.001	12	178.0910	1.003	12	178.0215	0.973	71	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NC[5]H)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NC[5]H)(CC)(H)2	C(CC)(H)	177.7490	0.000	1	177.7490	0.000	1	178.0215	0.973	71	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NC[5a]C)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NC[5a]C)(CC)(H)2	C(CC)(H)	177.9640	0.000	1	177.9640	0.000	1	178.0215	0.973	71	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NC[5a]H)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NC[5a]H)(CC)(H)2	C(CC)(H)	178.1540	0.000	1	178.1540	0.000	1	178.0215	0.973	71	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NC[6]H)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NC[6]H)(CC)(H)2	C(CC)(H)	178.7875	0.402	2	178.7875	0.162	2	178.0215	0.973	71	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NC[6a]2)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NC[6a]2)(CC)(H)2	C(CC)(H)	178.8297	0.887	3	178.8297	0.786	3	178.0215	0.973	71	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NC[6a]C)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NC[6a]C)(CC)(H)2	C(CC)(H)	177.6151	0.873	16	177.6151	0.761	16	178.0215	0.973	71	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NC[6a]H)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NC[6a]H)(CC)(H)2	C(CC)(H)	177.8147	1.545	3	177.8147	2.387	3	178.0215	0.973	71	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NCoH)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NCoH)(CC)(H)2	C(CC)(H)	177.8550	0.000	1	177.8550	0.000	1	178.0215	0.973	71	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[5]-3:C-2:H-1:H-1:	C-2:H-1:	C(CN[5]HH)(CH)	C(N[5]C[5,6]C[5])(CC)(H)2	C(CC)(H)	C(CN[5]HH)(CH)	C(N[5]C[5,6]C[5])(CC)(H)2	C(CC)(H)	177.9795	0.272	4	177.9795	0.074	4	177.6117	1.130	25	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[5]-3:C-2:H-1:H-1:	C-2:H-1:	C(CN[5]HH)(CH)	C(N[5]C[5,6a]C[5])(CC)(H)2	C(CC)(H)	C(CN[5]HH)(CH)	C(N[5]C[5,6a]C[5])(CC)(H)2	C(CC)(H)	177.8876	0.774	9	177.8876	0.598	9	177.6117	1.130	25	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[5]-3:C-2:H-1:H-1:	C-2:H-1:	C(CN[5]HH)(CH)	C(N[5]C[5]2)(CC)(H)2	C(CC)(H)	C(CN[5]HH)(CH)	C(N[5]C[5]2)(CC)(H)2	C(CC)(H)	177.2822	1.334	12	177.2822	1.780	12	177.6117	1.130	25	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[5a]-3:C-2:H-1:H-1:	C-2:H-1:	C(CN[5a]HH)(CH)	C(N[5a]C[5a,6a]2)(CC)(H)2	C(CC)(H)	C(CN[5a]HH)(CH)	C(N[5a]C[5a,6a]2)(CC)(H)2	C(CC)(H)	179.6490	0.000	1	179.6490	0.000	1	178.1713	1.153	35	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[5a]-3:C-2:H-1:H-1:	C-2:H-1:	C(CN[5a]HH)(CH)	C(N[5a]C[5a,6a]C[5a,6])(CC)(H)2	C(CC)(H)	C(CN[5a]HH)(CH)	C(N[5a]C[5a,6a]C[5a,6])(CC)(H)2	C(CC)(H)	178.2810	0.000	1	178.2810	0.000	1	178.1713	1.153	35	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[5a]-3:C-2:H-1:H-1:	C-2:H-1:	C(CN[5a]HH)(CH)	C(N[5a]C[5a,6a]C[5a])(CC)(H)2	C(CC)(H)	C(CN[5a]HH)(CH)	C(N[5a]C[5a,6a]C[5a])(CC)(H)2	C(CC)(H)	177.9274	0.997	26	177.9274	0.993	26	178.1713	1.153	35	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[5a]-3:C-2:H-1:H-1:	C-2:H-1:	C(CN[5a]HH)(CH)	C(N[5a]C[5a,6a]N[5a])(CC)(H)2	C(CC)(H)	C(CN[5a]HH)(CH)	C(N[5a]C[5a,6a]N[5a])(CC)(H)2	C(CC)(H)	178.6920	0.711	2	178.6920	0.506	2	178.1713	1.153	35	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[5a]-3:C-2:H-1:H-1:	C-2:H-1:	C(CN[5a]HH)(CH)	C(N[5a]C[5a]2)(CC)(H)2	C(CC)(H)	C(CN[5a]HH)(CH)	C(N[5a]C[5a]2)(CC)(H)2	C(CC)(H)	178.7473	1.447	4	178.7473	2.093	4	178.1713	1.153	35	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[5a]-3:C-2:H-1:H-1:	C-2:H-1:	C(CN[5a]HH)(CH)	C(N[5a]C[5a]N[5a])(CC)(H)2	C(CC)(H)	C(CN[5a]HH)(CH)	C(N[5a]C[5a]N[5a])(CC)(H)2	C(CC)(H)	179.5810	0.000	1	179.5810	0.000	1	178.1713	1.153	35	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[6]-3:C-2:H-1:H-1:	C-2:H-1:	C(CN[6]HH)(CH)	C(N[6]C[6,6a]2)(CC)(H)2	C(CC)(H)	C(CN[6]HH)(CH)	C(N[6]C[6,6a]2)(CC)(H)2	C(CC)(H)	176.9145	0.555	2	176.9145	0.308	2	178.0708	2.559	19	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[6]-3:C-2:H-1:H-1:	C-2:H-1:	C(CN[6]HH)(CH)	C(N[6]C[6,6a]C[6,6])(CC)(H)2	C(CC)(H)	C(CN[6]HH)(CH)	C(N[6]C[6,6a]C[6,6])(CC)(H)2	C(CC)(H)	178.9260	0.000	1	178.9260	0.000	1	178.0708	2.559	19	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[6]-3:C-2:H-1:H-1:	C-2:H-1:	C(CN[6]HH)(CH)	C(N[6]C[6,6a]C[6])(CC)(H)2	C(CC)(H)	C(CN[6]HH)(CH)	C(N[6]C[6,6a]C[6])(CC)(H)2	C(CC)(H)	179.1884	0.533	7	179.1884	0.284	7	178.0708	2.559	19	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[6]-3:C-2:H-1:H-1:	C-2:H-1:	C(CN[6]HH)(CH)	C(N[6]C[6]2)(CC)(H)2	C(CC)(H)	C(CN[6]HH)(CH)	C(N[6]C[6]2)(CC)(H)2	C(CC)(H)	177.3634	1.850	9	177.3634	3.423	9	178.0708	2.559	19	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[6]-3:C-2:H-1:H-1:	C-2:I-1:	C(CN[6]HH)(CI)	C(N[6]C[6,6a]C[6])(CC)(H)2	C(CC)(I)	C(CN[6]HH)(CI)	C(N[6]C[6,6a]C[6])(CC)(H)2	C(CC)(I)	178.7560	0.000	1	178.7560	0.000	1	178.7560	0.000	1	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[6a]-3:C-2:H-1:H-1:	C-2:H-1:	C(CN[6a]HH)(CH)	C(N[6a]C[6a,6a]2)(CC)(H)2	C(CC)(H)	C(CN[6a]HH)(CH)	C(N[6a]C[6a,6a]2)(CC)(H)2	C(CC)(H)	175.8450	1.877	2	175.8450	3.522	2	177.6154	2.644	9	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[6a]-3:C-2:H-1:H-1:	C-2:H-1:	C(CN[6a]HH)(CH)	C(N[6a]C[6a,6a]C[6a])(CC)(H)2	C(CC)(H)	C(CN[6a]HH)(CH)	C(N[6a]C[6a,6a]C[6a])(CC)(H)2	C(CC)(H)	177.9772	1.319	6	177.9772	1.740	6	177.6154	2.644	9	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	N[6a]-3:C-2:H-1:H-1:	C-2:H-1:	C(CN[6a]HH)(CH)	C(N[6a]C[6a]2)(CC)(H)2	C(CC)(H)	C(CN[6a]HH)(CH)	C(N[6a]C[6a]2)(CC)(H)2	C(CC)(H)	178.9860	0.000	1	178.9860	0.000	1	177.6154	2.644	9	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	O[5]-3:C-2:H-1:H-1:	C-2:H-1:	C(CO[5]HH)(CH)	C(O[5]B[5]C[5])(CC)(H)2	C(CC)(H)	C(CO[5]HH)(CH)	C(O[5]B[5]C[5])(CC)(H)2	C(CC)(H)	179.0980	0.000	1	179.0980	0.000	1	179.0980	0.000	1	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	S-3:C-2:H-1:H-1:	C-2:H-1:	C(CHHS)(CH)	C(SC[6a]O)(CC)(H)2	C(CC)(H)	C(CHHS)(CH)	C(SC[6a]O)(CC)(H)2	C(CC)(H)	177.9080	0.000	1	177.9080	0.000	1	178.4005	0.485	2	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:1:	C-4:C-2:	S-3:C-2:H-1:H-1:	C-2:H-1:	C(CHHS)(CH)	C(SFe2)(CC)(H)2	C(CC)(H)	C(CHHS)(CH)	C(SFe2)(CC)(H)2	C(CC)(H)	178.8930	0.000	1	178.8930	0.000	1	178.4005	0.485	2	177.5508	33.323	165	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:2:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-2:C-2:	C(CHHN)(CC)	C(NCH)(CC)(H)2	C(CC)2	C(CHHN)(CC)	C(NCH)(CC)(H)2	C(CC)2	176.8688	1.243	6	176.8688	1.545	6	176.8688	1.545	6	171.9742	205.703	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:2:	C-4:C-2:	N[5a]-3:C-2:H-1:H-1:	C-2:C-2:	C(CN[5a]HH)(CC)	C(N[5a]C[5a,6a]C[5a])(CC)(H)2	C(CC)2	C(CN[5a]HH)(CC)	C(N[5a]C[5a,6a]C[5a])(CC)(H)2	C(CC)2	178.0847	0.369	4	178.0847	0.136	4	177.9468	0.197	5	171.9742	205.703	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:2:	C-4:C-2:	N[5a]-3:C-2:H-1:H-1:	C-2:C-2:	C(CN[5a]HH)(CC)	C(N[5a]C[5a]2)(CC)(H)2	C(CC)2	C(CN[5a]HH)(CC)	C(N[5a]C[5a]2)(CC)(H)2	C(CC)2	177.3950	0.000	1	177.3950	0.000	1	177.9468	0.197	5	171.9742	205.703	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:2:	C-4:C-2:	N[6]-3:C-2:H-1:H-1:	C-2:C-2:	C(CN[6]HH)(CC)	C(N[6]C[6,6a]2)(CC)(H)2	C(CC)2	C(CN[6]HH)(CC)	C(N[6]C[6,6a]2)(CC)(H)2	C(CC)2	177.5665	2.692	2	177.5665	7.247	2	177.5665	7.247	2	171.9742	205.703	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	2:2:	C-4:C-2:	S-3:C-2:H-1:H-1:	C-2:C-2:	C(CHHS)(CC)	C(SCC)(CC)(H)2	C(CC)2	C(CHHS)(CC)	C(SCC)(CC)(H)2	C(CC)2	136.7665	0.514	2	136.7665	0.264	2	136.7665	0.264	2	171.9742	205.703	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	3:2:	C-4:C-2:	C[5]-3:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[5]HH)(CC[6a])	C(C[5]C[5]2)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[5]HH)(CC[6a])	C(C[5]C[5]2)(CC)(H)2	C(C[6a]C[6a]2)(CC)	177.2210	0.000	1	177.2210	0.000	1	177.2210	0.000	1	175.6666	10.575	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	3:2:	C-4:C-2:	C[6a]-3:C-2:H-1:H-1:	C[5a]-3:C-2:	C(CC[6a]HH)(CC[5a])	C(C[6a]C[6a]2)(CC)(H)2	C(C[5a]C[5a,6a]C[5a])(CC)	C(CC[6a]HH)(CC[5a])	C(C[6a]C[6a]2)(CC)(H)2	C(C[5a]C[5a,6a]C[5a])(CC)	173.7290	0.000	1	173.7290	0.000	1	173.7290	0.000	1	175.6666	10.575	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	3:2:	C-4:C-2:	C[6a]-3:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6a]HH)(CC[6a])	C(C[6a]C[6a]2)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[6a]HH)(CC[6a])	C(C[6a]C[6a]2)(CC)(H)2	C(C[6a]C[6a]2)(CC)	176.7750	0.178	2	176.7750	0.032	2	176.7750	0.032	2	175.6666	10.575	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	3:2:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-3:C-2:	C(CHHN)(CC)	C(NCC)(CC)(H)2	C(CCH)(CC)	C(CHHN)(CC)	C(NCC)(CC)(H)2	C(CCH)(CC)	172.0804	3.184	5	172.0804	10.140	5	172.0804	10.140	5	175.6666	10.575	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	3:2:	C-4:C-2:	N[5]-3:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CN[5]HH)(CC[6a])	C(N[5]C[5]2)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CN[5]HH)(CC[6a])	C(N[5]C[5]2)(CC)(H)2	C(C[6a]C[6a]2)(CC)	177.4620	0.716	2	177.4620	0.512	2	177.4620	0.512	2	175.6666	10.575	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	3:2:	C-4:C-2:	N[6]-3:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CN[6]HH)(CC[6a])	C(N[6]C[6]2)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CN[6]HH)(CC[6a])	C(N[6]C[6]2)(CC)(H)2	C(C[6a]C[6a]2)(CC)	178.2788	1.484	4	178.2788	2.203	4	178.2788	2.203	4	175.6666	10.575	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	3:2:	C-4:C-2:	N[6a]-3:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CN[6a]HH)(CC[6a])	C(N[6a]C[6a]2)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CN[6a]HH)(CC[6a])	C(N[6a]C[6a]2)(CC)(H)2	C(C[6a]C[6a]2)(CC)	177.7240	0.000	1	177.7240	0.000	1	177.7240	0.000	1	175.6666	10.575	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	C-3:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CC[3]C)(CC)(H)2	C(CCHH)(CC)	C(CCHH)(CC)	C(CC[3]C)(CC)(H)2	C(CCHH)(CC)	165.3125	0.132	2	165.3125	0.017	2	169.0733	42.440	3	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	C-3:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CHH)(CC)(H)2	C(CC3)(CC)	C(CCHH)(CC)	C(CHH)(CC)(H)2	C(CC3)(CC)	176.5950	0.000	1	176.5950	0.000	1	169.0733	42.440	3	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	C[5]-3:C-2:H-1:H-1:	C-4:C-2:	C(CC[5]HH)(CC)	C(C[5]C[5,3x6]C[5])(CC)(H)2	C(CC3)(CC)	C(CC[5]HH)(CC)	C(C[5]C[5,3x6]C[5])(CC)(H)2	C(CC3)(CC)	178.4330	0.000	1	178.4330	0.000	1	178.4330	0.000	1	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	C[6a]-3:C-2:H-1:H-1:	C-4:C-2:	C(CC[6a]HH)(CC)	C(C[6a]C[6a]2)(CC)(H)2	C(CCHH)(CC)	C(CC[6a]HH)(CC)	C(C[6a]C[6a]2)(CC)(H)2	C(CCHH)(CC)	164.0188	3.103	4	164.0188	9.630	4	169.0924	34.478	8	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	C[6a]-3:C-2:H-1:H-1:	C-4:C-2:	C(CC[6a]HH)(CC)	C(C[6a]C[6a]2)(CC)(H)2	C(CC[6a]HH)(CC)	C(CC[6a]HH)(CC)	C(C[6a]C[6a]2)(CC)(H)2	C(CC[6a]HH)(CC)	174.1660	1.475	4	174.1660	2.175	4	169.0924	34.478	8	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	C[6a]-3:C-2:H-1:H-1:	Si-4:C-2:	C(CC[6a]HH)(CSi)	C(C[6a]C[6a]2)(CC)(H)2	C(SiC3)(CC)	C(CC[6a]HH)(CSi)	C(C[6a]C[6a]2)(CC)(H)2	C(SiC3)(CC)	176.8030	0.000	1	176.8030	0.000	1	176.8030	0.000	1	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-4:C-2:	C(CHHN)(CC)	C(NCC)(CC)(H)2	C(CHHN)(CC)	C(CHHN)(CC)	C(NCC)(CC)(H)2	C(CHHN)(CC)	176.4710	0.037	2	176.4710	0.001	2	174.9798	30.654	19	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-4:C-2:	C(CHHN)(CC)	C(NCH)(CC)(H)2	C(CCHH)(CC)	C(CHHN)(CC)	C(NCH)(CC)(H)2	C(CCHH)(CC)	178.1660	1.301	6	178.1660	1.692	6	174.9798	30.654	19	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-4:C-2:	C(CHHN)(CC)	C(NCS)(CC)(H)2	C(CH3)(CC)	C(CHHN)(CC)	C(NCS)(CC)(H)2	C(CH3)(CC)	177.2385	1.098	2	177.2385	1.206	2	174.9798	30.654	19	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-4:C-2:	C(CHHN)(CC)	C(NCS)(CC)(H)2	C(CHHN)(CC)	C(CHHN)(CC)	C(NCS)(CC)(H)2	C(CHHN)(CC)	177.2930	0.000	1	177.2930	0.000	1	174.9798	30.654	19	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-4:C-2:	C(CHHN)(CC)	C(NC[6]S)(CC)(H)2	C(CH3)(CC)	C(CHHN)(CC)	C(NC[6]S)(CC)(H)2	C(CH3)(CC)	175.9460	0.000	1	175.9460	0.000	1	174.9798	30.654	19	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-4:C-2:	C(CHHN)(CC)	C(NC[6a]C)(CC)(H)2	C(CH3)(CC)	C(CHHN)(CC)	C(NC[6a]C)(CC)(H)2	C(CH3)(CC)	176.8160	0.395	2	176.8160	0.156	2	174.9798	30.654	19	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-4:C-2:	C(CHHN)(CC)	C(NC[6a]H)(CC)(H)2	C(CHHN)(CC)	C(CHHN)(CC)	C(NC[6a]H)(CC)(H)2	C(CHHN)(CC)	158.7740	0.000	1	158.7740	0.000	1	174.9798	30.654	19	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-4:C-2:	C(CHHN)(CC)	C(NHS)(CC)(H)2	C(CHHN)(CC)	C(CHHN)(CC)	C(NHS)(CC)(H)2	C(CHHN)(CC)	165.3055	0.281	2	165.3055	0.079	2	174.9798	30.654	19	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	N-3:C-2:H-1:H-1:	C-4:C-2:	C(CHHN)(CC)	C(NNS)(CC)(H)2	C(CH3)(CC)	C(CHHN)(CC)	C(NNS)(CC)(H)2	C(CH3)(CC)	175.9725	1.225	2	175.9725	1.502	2	174.9798	30.654	19	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	N[5]-3:C-2:H-1:H-1:	C-4:C-2:	C(CN[5]HH)(CC)	C(N[5]C[5]2)(CC)(H)2	C(CCHH)(CC)	C(CN[5]HH)(CC)	C(N[5]C[5]2)(CC)(H)2	C(CCHH)(CC)	177.5170	0.000	1	177.5170	0.000	1	178.6690	0.595	4	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	N[5]-3:C-2:H-1:H-1:	C-4:C-2:	C(CN[5]HH)(CC)	C(N[5]C[5]2)(CC)(H)2	C(CH3)(CC)	C(CN[5]HH)(CC)	C(N[5]C[5]2)(CC)(H)2	C(CH3)(CC)	179.0590	0.000	1	179.0590	0.000	1	178.6690	0.595	4	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	N[5]-3:C-2:H-1:H-1:	C-4:C-2:	C(CN[5]HH)(CC)	C(N[5]C[5]N[5])(CC)(H)2	C(CN[5]HH)(CC)	C(CN[5]HH)(CC)	C(N[5]C[5]N[5])(CC)(H)2	C(CN[5]HH)(CC)	179.0500	0.123	2	179.0500	0.015	2	178.6690	0.595	4	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	N[6]-3:C-2:H-1:H-1:	C-4:C-2:	C(CN[6]HH)(CC)	C(N[6]C[6]2)(CC)(H)2	C(CHHO)(CC)	C(CN[6]HH)(CC)	C(N[6]C[6]2)(CC)(H)2	C(CHHO)(CC)	172.2470	1.071	4	172.2470	1.146	4	172.2470	1.146	4	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:1:1:	4:2:	C-4:C-2:	N[6a]-3:C-2:H-1:H-1:	C-4:C-2:	C(CN[6a]HH)(CC)	C(N[6a]C[6a,6a]C[6a])(CC)(H)2	C(CHOO)(CC)	C(CN[6a]HH)(CC)	C(N[6a]C[6a,6a]C[6a])(CC)(H)2	C(CHOO)(CC)	178.1660	0.000	1	178.1660	0.000	1	178.1660	0.000	1	173.6986	32.690	41	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:2:1:	2:1:	C-4:C-2:	C[6a]-3:C-2:O-2:H-1:	C-2:H-1:	C(CC[6a]HO)(CH)	C(C[6a]C[6a]2)(CC)(OC)(H)	C(CC)(H)	C(CC[6a]HO)(CH)	C(C[6a]C[6a]2)(CC)(OC)(H)	C(CC)(H)	178.1160	0.851	3	178.1160	0.725	3	178.1160	0.725	3	178.1160	0.725	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:2:1:	3:2:	C-4:C-2:	C[6a]-3:C-2:O-2:H-1:	C[6a]-3:C-2:	C(CC[6a]HO)(CC[6a])	C(C[6a]C[6a]2)(CC)(OH)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a]HO)(CC[6a])	C(C[6a]C[6a]2)(CC)(OH)(H)	C(C[6a]C[6a]2)(CC)	174.4300	0.000	1	174.4300	0.000	1	174.4300	0.000	1	173.9780	8.391	4	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:2:1:	3:2:	C-4:C-2:	C[6a]-3:C-2:O-2:H-1:	N[5a]-3:C-2:	C(CC[6a]HO)(CN[5a])	C(C[6a]C[6a]2)(CC)(OH)(H)	C(N[5a]C[5a,6a]C[5a])(CC)	C(CC[6a]HO)(CN[5a])	C(C[6a]C[6a]2)(CC)(OH)(H)	C(N[5a]C[5a,6a]C[5a])(CC)	175.8625	0.221	2	175.8625	0.049	2	175.8625	0.049	2	173.9780	8.391	4	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:2:1:	3:2:	C-4:C-2:	C[6a]-3:C-2:S-2:H-1:	C[6a]-3:C-2:	C(CC[6a]HS)(CC[6a])	C(C[6a]C[6a]2)(CC)(SC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a]HS)(CC[6a])	C(C[6a]C[6a]2)(CC)(SC)(H)	C(C[6a]C[6a]2)(CC)	169.7570	0.000	1	169.7570	0.000	1	169.7570	0.000	1	173.9780	8.391	4	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:2:1:	4:2:	C-4:C-2:	C[6a]-3:C-2:O-2:H-1:	C-4:C-2:	C(CC[6a]HO)(CC)	C(C[6a]C[6a]2)(CC)(OC)(H)	C(CC3)(CC)	C(CC[6a]HO)(CC)	C(C[6a]C[6a]2)(CC)(OC)(H)	C(CC3)(CC)	177.6700	0.000	1	177.6700	0.000	1	177.4870	0.067	2	177.0751	1.050	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:2:1:	4:2:	C-4:C-2:	C[6a]-3:C-2:O-2:H-1:	C-4:C-2:	C(CC[6a]HO)(CC)	C(C[6a]C[6a]2)(CC)(OH)(H)	C(CCHH)(CC)	C(CC[6a]HO)(CC)	C(C[6a]C[6a]2)(CC)(OH)(H)	C(CCHH)(CC)	177.3040	0.000	1	177.3040	0.000	1	177.4870	0.067	2	177.0751	1.050	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:2:1:	4:2:	C-4:C-2:	C[6a]-3:C-2:O-2:H-1:	Si-4:C-2:	C(CC[6a]HO)(CSi)	C(C[6a]C[6a]2)(CC)(OH)(H)	C(SiC3)(CC)	C(CC[6a]HO)(CSi)	C(C[6a]C[6a]2)(CC)(OH)(H)	C(SiC3)(CC)	177.1830	1.193	4	177.1830	1.424	4	177.1830	1.424	4	177.0751	1.050	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:2:2:1:	4:2:	C-4:C-2:	N-3:C-2:C-2:H-1:	Si-4:C-2:	C(CCHN)(CSi)	C(NCC)(CC)2(H)	C(SiC3)(CC)	C(CCHN)(CSi)	C(NCC)(CC)2(H)	C(SiC3)(CC)	175.8200	0.000	1	175.8200	0.000	1	175.8200	0.000	1	177.0751	1.050	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	2:1:	C-4:C-2:	C[6a]-3:C-3:C-2:H-1:	C-2:H-1:	C(CC[6a]CH)(CH)	C(C[6a]C[6a,6a]C[6a])(CCH)(CC)(H)	C(CC)(H)	C(CC[6a]CH)(CH)	C(C[6a]C[6a,6a]C[6a])(CCH)(CC)(H)	C(CC)(H)	177.1810	0.000	1	177.1810	0.000	1	177.1810	0.000	1	176.3891	1.479	8	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	2:1:	C-4:C-2:	C[6a]-3:C[6a]-3:C-2:H-1:	C-2:H-1:	C(CC[6a]2H)(CH)	C(C[6a]C[6a]2)2(CC)(H)	C(CC)(H)	C(CC[6a]2H)(CH)	C(C[6a]C[6a]2)2(CC)(H)	C(CC)(H)	177.3140	0.981	2	177.3140	0.963	2	177.3140	0.963	2	176.3891	1.479	8	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	2:1:	C-4:C-2:	C[6a]-3:N-3:C-2:H-1:	C-2:H-1:	C(CC[6a]HN)(CH)	C(C[6a]C[6a]2)(NCC)(CC)(H)	C(CC)(H)	C(CC[6a]HN)(CH)	C(C[6a]C[6a]2)(NCC)(CC)(H)	C(CC)(H)	176.0090	0.000	1	176.0090	0.000	1	175.8608	1.413	5	176.3891	1.479	8	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	2:1:	C-4:C-2:	C[6a]-3:N-3:C-2:H-1:	C-2:H-1:	C(CC[6a]HN)(CH)	C(C[6a]C[6a]2)(NC[6a]C)(CC)(H)	C(CC)(H)	C(CC[6a]HN)(CH)	C(C[6a]C[6a]2)(NC[6a]C)(CC)(H)	C(CC)(H)	177.4360	0.000	1	177.4360	0.000	1	175.8608	1.413	5	176.3891	1.479	8	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	2:1:	C-4:C-2:	C[6a]-3:N-3:C-2:H-1:	C-2:H-1:	C(CC[6a]HN)(CH)	C(C[6a]C[6a]2)(NSS)(CC)(H)	C(CC)(H)	C(CC[6a]HN)(CH)	C(C[6a]C[6a]2)(NSS)(CC)(H)	C(CC)(H)	175.2863	1.039	3	175.2863	1.080	3	175.8608	1.413	5	176.3891	1.479	8	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	2:2:	C-4:C-2:	C[6a]-3:N-3:C-2:H-1:	C-2:C-2:	C(CC[6a]HN)(CC)	C(C[6a]C[6a]2)(NHS)(CC)(H)	C(CC)2	C(CC[6a]HN)(CC)	C(C[6a]C[6a]2)(NHS)(CC)(H)	C(CC)2	177.7740	0.000	1	177.7740	0.000	1	177.7740	0.000	1	177.7740	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	3:2:	C-4:C-2:	C[5a]-3:C[6a]-3:C-2:H-1:	C[6a]-3:C-2:	C(CC[5a]C[6a]H)(CC[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[5a]C[6a]H)(CC[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CC)(H)	C(C[6a]C[6a]2)(CC)	176.8090	0.000	1	176.8090	0.000	1	176.8090	0.000	1	175.8069	3.301	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	3:2:	C-4:C-2:	C[5a]-3:N-3:C-2:H-1:	C[6a]-3:C-2:	C(CC[5a]HN)(CC[6a])	C(C[5a]C[5a]S[5a])(NCC)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[5a]HN)(CC[6a])	C(C[5a]C[5a]S[5a])(NCC)(CC)(H)	C(C[6a]C[6a]2)(CC)	175.1730	0.000	1	175.1730	0.000	1	175.1730	0.000	1	175.8069	3.301	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	3:2:	C-4:C-2:	C[6]-3:C[6a]-3:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a]C[6]H)(CC[6a])	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a]C[6]H)(CC[6a])	C(C[6]C[6,6a]C[6])(C[6a]C[6a]2)(CC)(H)	C(C[6a]C[6a]2)(CC)	174.1670	0.000	1	174.1670	0.000	1	174.1670	0.000	1	175.8069	3.301	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	3:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a]2H)(CC[6a])	C(C[6a]C[6a]2)2(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a]2H)(CC[6a])	C(C[6a]C[6a]2)2(CC)(H)	C(C[6a]C[6a]2)(CC)	177.1430	0.000	1	177.1430	0.000	1	177.1430	0.000	1	175.8069	3.301	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	3:2:	C-4:C-2:	C[6a]-3:N-3:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a]HN)(CC[6a])	C(C[6a]C[6a]2)(NCO)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a]HN)(CC[6a])	C(C[6a]C[6a]2)(NCO)(CC)(H)	C(C[6a]C[6a]2)(CC)	178.6100	0.000	1	178.6100	0.000	1	176.9080	5.794	2	175.8069	3.301	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	3:2:	C-4:C-2:	C[6a]-3:N-3:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a]HN)(CC[6a])	C(C[6a]C[6a]2)(NCS)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a]HN)(CC[6a])	C(C[6a]C[6a]2)(NCS)(CC)(H)	C(C[6a]C[6a]2)(CC)	175.2060	0.000	1	175.2060	0.000	1	176.9080	5.794	2	175.8069	3.301	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	3:2:	C-4:C-2:	C[6a]-3:N-3:C-2:H-1:	N-3:C-2:	C(CC[6a]HN)(CN)	C(C[6a]C[6a]2)(NHS)(CC)(H)	C(NCS)(CC)	C(CC[6a]HN)(CN)	C(C[6a]C[6a]2)(NHS)(CC)(H)	C(NCS)(CC)	173.8300	0.000	1	173.8300	0.000	1	173.8300	0.000	1	175.8069	3.301	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	3:2:	C-4:C-2:	C[6a]-3:N-3:C-2:H-1:	N[5]-3:C-2:	C(CC[6a]HN)(CN[5])	C(C[6a]C[6a]2)(NHS)(CC)(H)	C(N[5]C[5]2)(CC)	C(CC[6a]HN)(CN[5])	C(C[6a]C[6a]2)(NHS)(CC)(H)	C(N[5]C[5]2)(CC)	175.4930	2.768	2	175.4930	7.660	2	175.4930	7.660	2	175.8069	3.301	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	3:2:	C-4:C-2:	C[6a]-3:N[5]-3:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a]N[5]H)(CC[6a])	C(C[6a]C[6a]2)(N[5]C[5]2)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a]N[5]H)(CC[6a])	C(C[6a]C[6a]2)(N[5]C[5]2)(CC)(H)	C(C[6a]C[6a]2)(CC)	178.0500	0.000	1	178.0500	0.000	1	178.0500	0.000	1	175.8069	3.301	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	3:2:	C-4:C-2:	C[6a]-3:N[5a]-3:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a]N[5a]H)(CC[6a])	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a]N[5a]H)(CC[6a])	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CC)(H)	C(C[6a]C[6a]2)(CC)	173.4205	0.049	2	173.4205	0.002	2	173.4205	0.002	2	175.8069	3.301	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	3:2:	C-4:C-2:	C[6a]-3:N[6]-3:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a]N[6]H)(CC[6a])	C(C[6a]C[6a]2)(N[6]C[6]2)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a]N[6]H)(CC[6a])	C(C[6a]C[6a]2)(N[6]C[6]2)(CC)(H)	C(C[6a]C[6a]2)(CC)	176.5700	0.984	2	176.5700	0.969	2	176.5700	0.969	2	175.8069	3.301	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	3:2:	C-4:C-2:	C[6a]-3:O-3:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a]HO)(CC[6a])	C(C[6a]C[6a]2)(OZn2)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a]HO)(CC[6a])	C(C[6a]C[6a]2)(OZn2)(CC)(H)	C(C[6a]C[6a]2)(CC)	177.1480	0.000	1	177.1480	0.000	1	177.1480	0.000	1	175.8069	3.301	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	4:2:	C-4:C-2:	C[5a]-3:C[6a]-3:C-2:H-1:	C-4:C-2:	C(CC[5a]C[6a]H)(CC)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)(H)	C(CC[5a]C[6a]H)(CC)	C(CC[5a]C[6a]H)(CC)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)(H)	C(CC[5a]C[6a]H)(CC)	176.6090	0.731	2	176.6090	0.535	2	176.6090	0.535	2	176.6410	2.572	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	4:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C-2:H-1:	B-4:C-2:	C(CC[6a]2H)(CB)	C(C[6a]C[6a]2)2(CC)(H)	C(BN[5]3)(CC)	C(CC[6a]2H)(CB)	C(C[6a]C[6a]2)2(CC)(H)	C(BN[5]3)(CC)	175.8180	0.000	1	175.8180	0.000	1	175.8180	0.000	1	176.6410	2.572	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	4:2:	C-4:C-2:	C[6a]-3:N-3:C-2:H-1:	C-4:C-2:	C(CC[6a]HN)(CC)	C(C[6a]C[6a]2)(NCS)(CC)(H)	C(CHHO)(CC)	C(CC[6a]HN)(CC)	C(C[6a]C[6a]2)(NCS)(CC)(H)	C(CHHO)(CC)	178.3140	0.035	2	178.3140	0.001	2	178.3140	0.001	2	176.6410	2.572	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:1:	4:2:	C-4:C-2:	C[6a]-3:N[5]-3:C-2:H-1:	C-4:C-2:	C(CC[6a]N[5]H)(CC)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC)(H)	C(CCCO)(CC)	C(CC[6a]N[5]H)(CC)	C(C[6a]C[6a]2)(N[5]C[5]2)(CC)(H)	C(CCCO)(CC)	174.1820	0.000	1	174.1820	0.000	1	174.1820	0.000	1	176.6410	2.572	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:2:	2:1:	C-4:C-2:	C[6a]-3:C-3:C-2:O-2:	C-2:H-1:	C(CC[6a]CO)(CH)	C(C[6a]C[5,6a]C[6a])(CCO)(CC)(OH)	C(CC)(H)	C(CC[6a]CO)(CH)	C(C[6a]C[5,6a]C[6a])(CCO)(CC)(OH)	C(CC)(H)	177.4950	0.000	1	177.4950	0.000	1	177.4950	0.000	1	178.0856	1.640	5	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:2:	2:1:	C-4:C-2:	C[6a]-3:C[6a]-3:C-2:O-2:	C-2:H-1:	C(CC[6a]2O)(CH)	C(C[6a]C[6a]2)2(CC)(OH)	C(CC)(H)	C(CC[6a]2O)(CH)	C(C[6a]C[6a]2)2(CC)(OH)	C(CC)(H)	178.2332	1.429	4	178.2332	2.041	4	178.2332	2.041	4	178.0856	1.640	5	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:2:	2:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C-2:O-2:	C-2:C-2:	C(CC[6a]2O)(CC)	C(C[6a]C[6a]2)2(CC)(OH)	C(CC)2	C(CC[6a]2O)(CC)	C(C[6a]C[6a]2)2(CC)(OH)	C(CC)2	176.6303	1.863	30	176.6303	3.472	30	176.6303	3.472	30	176.6303	3.472	30	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:2:	3:2:	C-4:C-2:	C[6a]-3:C-3:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]2)(CC[6a]O)(CC)(OH)	C(C[6a]C[6a]2)(CC)	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]2)(CC[6a]O)(CC)(OH)	C(C[6a]C[6a]2)(CC)	173.0915	1.381	2	173.0915	1.907	2	173.0915	1.907	2	175.7933	5.477	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:2:	3:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C-2:O-2:	C-3:C-2:	C(CC[6a]2O)(CC)	C(C[6a]C[6a]2)2(CC)(OH)	C(CCC)(CC)	C(CC[6a]2O)(CC)	C(C[6a]C[6a]2)2(CC)(OH)	C(CCC)(CC)	177.2277	0.752	6	177.2277	0.565	6	177.2277	0.565	6	175.7933	5.477	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:2:	3:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a]2O)(CC[6a])	C(C[6a]C[6a]2)2(CC)(OC)	C(C[6a]C[6a]2)(CC)	C(CC[6a]2O)(CC[6a])	C(C[6a]C[6a]2)2(CC)(OC)	C(C[6a]C[6a]2)(CC)	178.8860	0.000	1	178.8860	0.000	1	175.3357	7.255	7	175.7933	5.477	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:2:	3:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a]2O)(CC[6a])	C(C[6a]C[6a]2)2(CC)(OH)	C(C[6a]C[6a,6a]2)(CC)	C(CC[6a]2O)(CC[6a])	C(C[6a]C[6a]2)2(CC)(OH)	C(C[6a]C[6a,6a]2)(CC)	173.2535	3.782	2	173.2535	14.306	2	175.3357	7.255	7	175.7933	5.477	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:2:	3:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a]2O)(CC[6a])	C(C[6a]C[6a]2)2(CC)(OH)	C(C[6a]C[6a,6a]C[6a])(CC)	C(CC[6a]2O)(CC[6a])	C(C[6a]C[6a]2)2(CC)(OH)	C(C[6a]C[6a,6a]C[6a])(CC)	175.9080	0.000	1	175.9080	0.000	1	175.3357	7.255	7	175.7933	5.477	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:2:	3:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a]2O)(CC[6a])	C(C[6a]C[6a]2)2(CC)(OH)	C(C[6a]C[6a]2)(CC)	C(CC[6a]2O)(CC[6a])	C(C[6a]C[6a]2)2(CC)(OH)	C(C[6a]C[6a]2)(CC)	175.3497	1.952	3	175.3497	3.811	3	175.3357	7.255	7	175.7933	5.477	15	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:2:	4:2:	C-4:C-2:	C[5a]-3:C[5a]-3:C-2:O-2:	C-4:C-2:	C(CC[5a]2O)(CC)	C(C[5a]C[5a]S[5a])2(CC)(OH)	C(CC[5a]2O)(CC)	C(CC[5a]2O)(CC)	C(C[5a]C[5a]S[5a])2(CC)(OH)	C(CC[5a]2O)(CC)	178.3565	0.496	4	178.3565	0.246	4	178.3565	0.246	4	178.2263	0.230	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:2:	4:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C-2:O-2:	C-4:C-2:	C(CC[6a]2O)(CC)	C(C[6a]C[6a]2)2(CC)(OC)	C(CH3)(CC)	C(CC[6a]2O)(CC)	C(C[6a]C[6a]2)2(CC)(OC)	C(CH3)(CC)	177.6430	0.000	1	177.6430	0.000	1	177.9660	0.209	2	178.2263	0.230	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:2:2:	4:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C-2:O-2:	C-4:C-2:	C(CC[6a]2O)(CC)	C(C[6a]C[6a]2)2(CC)(OH)	C(CC[6a]2O)(CC)	C(CC[6a]2O)(CC)	C(C[6a]C[6a]2)2(CC)(OH)	C(CC[6a]2O)(CC)	178.2890	0.000	1	178.2890	0.000	1	177.9660	0.209	2	178.2263	0.230	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:3:2:	2:1:	C-4:C-2:	C[6a]-3:C[6a]-3:C[6a]-3:C-2:	C-2:Br-1:	C(CC[6a]3)(CBr)	C(C[6a]C[6a]2)3(CC)	C(CC)(Br)	C(CC[6a]3)(CBr)	C(C[6a]C[6a]2)3(CC)	C(CC)(Br)	178.0710	0.000	1	178.0710	0.000	1	178.0710	0.000	1	177.8650	0.085	2	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:3:2:	2:1:	C-4:C-2:	C[6a]-3:C[6a]-3:C[6a]-3:C-2:	C-2:I-1:	C(CC[6a]3)(CI)	C(C[6a]C[6a]2)3(CC)	C(CC)(I)	C(CC[6a]3)(CI)	C(C[6a]C[6a]2)3(CC)	C(CC)(I)	177.6590	0.000	1	177.6590	0.000	1	177.6590	0.000	1	177.8650	0.085	2	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:3:2:	2:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C[6a]-3:C-2:	C-2:C-2:	C(CC[6a]3)(CC)	C(C[6a]C[6a]2)3(CC)	C(CC)2	C(CC[6a]3)(CC)	C(C[6a]C[6a]2)3(CC)	C(CC)2	178.7570	1.166	4	178.7570	1.360	4	178.7570	1.360	4	178.7570	1.360	4	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:3:2:	3:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C-3:C-2:	C-3:C-2:	C(CC[6a]2C)(CC)	C(C[6a]C[6a]2)2(CCC)(CC)	C(CC[6a]O)(CC)	C(CC[6a]2C)(CC)	C(C[6a]C[6a]2)2(CCC)(CC)	C(CC[6a]O)(CC)	171.4430	0.000	1	171.4430	0.000	1	171.4430	0.000	1	176.2131	11.275	22	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:3:2:	3:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C[6a]-3:C-2:	C[5]-3:C-2:	C(CC[6a]3)(CC[5])	C(C[6a]C[6a]2)3(CC)	C(C[5]C[5]N[5])(CC)	C(CC[6a]3)(CC[5])	C(C[6a]C[6a]2)3(CC)	C(C[5]C[5]N[5])(CC)	163.3700	0.000	1	163.3700	0.000	1	163.3700	0.000	1	176.2131	11.275	22	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:3:2:	3:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C[6a]-3:C-2:	C[6]-3:C-2:	C(CC[6a]3)(CC[6])	C(C[6a]C[6a]2)3(CC)	C(C[6]C[6]2)(CC)	C(CC[6a]3)(CC[6])	C(C[6a]C[6a]2)3(CC)	C(C[6]C[6]2)(CC)	177.3903	0.903	6	177.3903	0.816	6	177.3903	0.816	6	176.2131	11.275	22	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:3:2:	3:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-2:	C(CC[6a]3)(CC[6a])	C(C[6a]C[6a]2)3(CC)	C(C[6a]C[6a]2)(CC)	C(CC[6a]3)(CC[6a])	C(C[6a]C[6a]2)3(CC)	C(C[6a]C[6a]2)(CC)	176.8559	1.554	10	176.8559	2.416	10	176.9666	2.210	14	176.2131	11.275	22	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:3:2:	3:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-2:	C(CC[6a]3)(CC[6a])	C(C[6a]C[6a]2)3(CC)	C(C[6a]C[6a]N[6a])(CC)	C(CC[6a]3)(CC[6a])	C(C[6a]C[6a]2)3(CC)	C(C[6a]C[6a]N[6a])(CC)	177.2435	1.479	4	177.2435	2.187	4	176.9666	2.210	14	176.2131	11.275	22	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:4:2:	2:1:	C-4:C-2:	C[5a]-3:C[5a]-3:C-4:C-2:	C-2:H-1:	C(CC[5a]2C)(CH)	C(C[5a]C[5a]N[5a])2(CH3)(CC)	C(CC)(H)	C(CC[5a]2C)(CH)	C(C[5a]C[5a]N[5a])2(CH3)(CC)	C(CC)(H)	178.4540	0.354	2	178.4540	0.125	2	178.4540	0.125	2	176.9550	6.804	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:4:2:	2:1:	C-4:C-2:	C[6a]-3:N-3:C-4:C-2:	C-2:H-1:	C(CC[6a]CN)(CH)	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(CC)	C(CC)(H)	C(CC[6a]CN)(CH)	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(CC)	C(CC)(H)	173.9570	0.000	1	173.9570	0.000	1	173.9570	0.000	1	176.9550	6.804	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:4:2:	3:2:	C-4:C-2:	C[5a]-3:C[5a]-3:C-4:C-2:	C[6a]-3:C-2:	C(CC[5a]2C)(CC[6a])	C(C[5a]C[5a]N[5a])2(CH3)(CC)	C(C[6a]C[6a]2)(CC)	C(CC[5a]2C)(CC[6a])	C(C[5a]C[5a]N[5a])2(CH3)(CC)	C(C[6a]C[6a]2)(CC)	175.9082	2.067	5	175.9082	4.272	5	175.9082	4.272	5	176.2491	3.096	8	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:4:2:	3:2:	C-4:C-2:	C[5a]-3:C[6a]-3:C-4:C-2:	C[6a]-3:C-2:	C(CC[5a]C[6a]C)(CC[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(CC)	C(C[6a]C[6a]2)(CC)	C(CC[5a]C[6a]C)(CC[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(CC)	C(C[6a]C[6a]2)(CC)	176.1610	0.000	1	176.1610	0.000	1	176.1610	0.000	1	176.2491	3.096	8	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:4:2:	3:2:	C-4:C-2:	C[6a]-3:C[6a]-3:C[5]-4:C-2:	C-3:C-2:	C(CC[6a]2C[5])(CC)	C(C[6a]C[6a]2)2(C[5]C[5]2H)(CC)	C(CCH)(CC)	C(CC[6a]2C[5])(CC)	C(C[6a]C[6a]2)2(C[5]C[5]2H)(CC)	C(CCH)(CC)	177.1455	1.546	2	177.1455	2.391	2	177.1455	2.391	2	176.2491	3.096	8	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:3:4:2:	4:2:	C-4:C-2:	C[5a]-3:C[5a]-3:C-4:C-2:	Si-4:C-2:	C(CC[5a]2C)(CSi)	C(C[5a]C[5a]N[5a])2(CH3)(CC)	C(SiC3)(CC)	C(CC[5a]2C)(CSi)	C(C[5a]C[5a]N[5a])2(CH3)(CC)	C(SiC3)(CC)	176.2370	0.577	2	176.2370	0.333	2	176.2370	0.333	2	176.2370	0.333	2	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	2:1:	C-4:C-2:	C[5a]-3:C[6]-4:C-2:H-1:	C-2:H-1:	C(CC[5a]C[6]H)(CH)	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6]C[6]H)(CC)(H)	C(CC)(H)	C(CC[5a]C[6]H)(CH)	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6]C[6]H)(CC)(H)	C(CC)(H)	178.7780	0.000	1	178.7780	0.000	1	178.7780	0.000	1	177.5960	3.310	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	2:1:	C-4:C-2:	C[6a]-3:C-4:C-2:H-1:	C-2:H-1:	C(CC[6a]CH)(CH)	C(C[6a]C[6a]2)(CCCH)(CC)(H)	C(CC)(H)	C(CC[6a]CH)(CH)	C(C[6a]C[6a]2)(CCCH)(CC)(H)	C(CC)(H)	178.2630	0.000	1	178.2630	0.000	1	178.5750	0.267	3	177.5960	3.310	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	2:1:	C-4:C-2:	C[6a]-3:C-4:C-2:H-1:	C-2:H-1:	C(CC[6a]CH)(CH)	C(C[6a]C[6a]2)(CC[6a]CH)(CC)(H)	C(CC)(H)	C(CC[6a]CH)(CH)	C(C[6a]C[6a]2)(CC[6a]CH)(CC)(H)	C(CC)(H)	178.7310	0.624	2	178.7310	0.389	2	178.5750	0.267	3	177.5960	3.310	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	2:1:	C-4:C-2:	C[6a]-3:C[5]-4:C-2:H-1:	C-2:H-1:	C(CC[6a]C[5]H)(CH)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2P)(CC)(H)	C(CC)(H)	C(CC[6a]C[5]H)(CH)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2P)(CC)(H)	C(CC)(H)	175.4210	0.000	1	175.4210	0.000	1	175.4210	0.000	1	177.5960	3.310	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	2:1:	C-4:C-2:	C[6a]-3:C[6]-4:C-2:H-1:	C-2:H-1:	C(CC[6a]C[6]H)(CH)	C(C[6a]C[6a]2)(C[6]C[6]2C)(CC)(H)	C(CC)(H)	C(CC[6a]C[6]H)(CH)	C(C[6a]C[6a]2)(C[6]C[6]2C)(CC)(H)	C(CC)(H)	176.6950	0.000	1	176.6950	0.000	1	176.8030	6.236	4	177.5960	3.310	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	2:1:	C-4:C-2:	C[6a]-3:C[6]-4:C-2:H-1:	C-2:H-1:	C(CC[6a]C[6]H)(CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC)(H)	C(CC)(H)	C(CC[6a]C[6]H)(CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC)(H)	C(CC)(H)	178.5355	1.193	2	178.5355	1.423	2	176.8030	6.236	4	177.5960	3.310	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	2:1:	C-4:C-2:	C[6a]-3:C[6]-4:C-2:H-1:	C-2:H-1:	C(CC[6a]C[6]H)(CH)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CC)(H)	C(CC)(H)	C(CC[6a]C[6]H)(CH)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CC)(H)	C(CC)(H)	173.4460	0.000	1	173.4460	0.000	1	176.8030	6.236	4	177.5960	3.310	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	2:1:	C-4:C-2:	N[6,6]-3:C-4:C-2:H-1:	C-2:H-1:	C(CN[6,6]CH)(CH)	C(N[6,6]C[6,6]2)(CH3)(CC)(H)	C(CC)(H)	C(CN[6,6]CH)(CH)	C(N[6,6]C[6,6]2)(CH3)(CC)(H)	C(CC)(H)	179.1010	0.000	1	179.1010	0.000	1	179.1010	0.000	1	177.5960	3.310	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	2:1:	C-4:C-2:	N[6a]-3:C-4:C-2:H-1:	C-2:H-1:	C(CN[6a]CH)(CH)	C(N[6a]C[6a]2)(CCHH)(CC)(H)	C(CC)(H)	C(CN[6a]CH)(CH)	C(N[6a]C[6a]2)(CCHH)(CC)(H)	C(CC)(H)	177.3190	0.000	1	177.3190	0.000	1	177.3190	0.000	1	177.5960	3.310	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	2:2:	C-4:C-2:	C[6a]-3:C-4:C-2:H-1:	C-2:C-2:	C(CC[6a]CH)(CC)	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CC)2	C(CC[6a]CH)(CC)	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(CC)2	175.6290	0.000	1	175.6290	0.000	1	175.6290	0.000	1	175.6290	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	3:2:	C-4:C-2:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a]CH)(CC[6a])	C(C[6a]C[6a]2)(CC3)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a]CH)(CC[6a])	C(C[6a]C[6a]2)(CC3)(CC)(H)	C(C[6a]C[6a]2)(CC)	178.2483	1.453	3	178.2483	2.112	3	177.1045	3.534	6	177.4368	2.734	9	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	3:2:	C-4:C-2:	C[6a]-3:C-4:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a]CH)(CC[6a])	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a]CH)(CC[6a])	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(C[6a]C[6a]2)(CC)	175.9607	1.673	3	175.9607	2.799	3	177.1045	3.534	6	177.4368	2.734	9	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	3:2:	C-4:C-2:	C[6a]-3:C-4:C-2:O-1:	C[6a]-3:C-2:	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]2)(CCHH)(CC)(O)	C(C[6a]C[6a]2)(CC)	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]2)(CCHH)(CC)(O)	C(C[6a]C[6a]2)(CC)	178.6175	0.786	2	178.6175	0.617	2	178.6175	0.617	2	177.4368	2.734	9	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	3:2:	C-4:C-2:	C[6a]-3:C[5]-4:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a]C[5]H)(CC[6a])	C(C[6a]C[6a]2)(C[5]C[5]2C)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a]C[5]H)(CC[6a])	C(C[6a]C[6a]2)(C[5]C[5]2C)(CC)(H)	C(C[6a]C[6a]2)(CC)	177.0690	0.000	1	177.0690	0.000	1	177.0690	0.000	1	177.4368	2.734	9	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	4:2:	C-4:C-2:	C[6a]-3:C-4:C-2:H-1:	C-4:C-2:	C(CC[6a]CH)(CC)	C(C[6a]C[6a]2)(CC[6a]CH)(CC)(H)	C(CCHH)(CC)	C(CC[6a]CH)(CC)	C(C[6a]C[6a]2)(CC[6a]CH)(CC)(H)	C(CCHH)(CC)	168.7660	0.223	2	168.7660	0.050	2	168.7660	0.050	2	175.7027	22.813	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	4:2:	C-4:C-2:	C[6a]-3:C-4:C-2:H-1:	C[3]-4:C-2:	C(CC[6a]CH)(CC[3])	C(C[6a]C[6a]2)(CC[5]HH)(CC)(H)	C(C[3]C[3]2H)(CC)	C(CC[6a]CH)(CC[3])	C(C[6a]C[6a]2)(CC[5]HH)(CC)(H)	C(C[3]C[3]2H)(CC)	179.1570	0.000	1	179.1570	0.000	1	179.1570	0.000	1	175.7027	22.813	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	4:2:	C-4:C-2:	C[6a]-3:C-4:C-2:H-1:	Si-4:C-2:	C(CC[6a]CH)(CSi)	C(C[6a]C[5a,6a]C[6a])(CH3)(CC)(H)	C(SiC3)(CC)	C(CC[6a]CH)(CSi)	C(C[6a]C[5a,6a]C[6a])(CH3)(CC)(H)	C(SiC3)(CC)	177.3860	0.000	1	177.3860	0.000	1	178.1963	0.687	3	175.7027	22.813	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	4:2:	C-4:C-2:	C[6a]-3:C-4:C-2:H-1:	Si-4:C-2:	C(CC[6a]CH)(CSi)	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(SiC3)(CC)	C(CC[6a]CH)(CSi)	C(C[6a]C[6a]2)(CCHH)(CC)(H)	C(SiC3)(CC)	178.6015	0.623	2	178.6015	0.388	2	178.1963	0.687	3	175.7027	22.813	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:1:	4:2:	C-4:C-2:	C[6a]-3:C[6]-4:C-2:H-1:	C-4:C-2:	C(CC[6a]C[6]H)(CC)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC)(H)	C(CH3)(CC)	C(CC[6a]C[6]H)(CC)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC)(H)	C(CH3)(CC)	178.6410	0.000	1	178.6410	0.000	1	178.6410	0.000	1	175.7027	22.813	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:2:	2:1:	C-4:C-2:	C-3:C-4:C-2:O-2:	C-2:H-1:	C(CCCO)(CH)	C(CN[5]O)(CH3)(CC)(OH)	C(CC)(H)	C(CCCO)(CH)	C(CN[5]O)(CH3)(CC)(OH)	C(CC)(H)	177.4230	0.762	2	177.4230	0.581	2	177.4230	0.581	2	176.4868	4.262	4	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:2:	2:1:	C-4:C-2:	C[6a]-3:C-4:C-2:O-2:	C-2:H-1:	C(CC[6a]CO)(CH)	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	C(CC)(H)	C(CC[6a]CO)(CH)	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	C(CC)(H)	175.5505	2.949	2	175.5505	8.699	2	175.5505	8.699	2	176.4868	4.262	4	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:2:	2:2:	C-4:C-2:	C[6a]-3:C-4:C-2:O-2:	C-2:C-2:	C(CC[6a]CO)(CC)	C(C[6a]C[6a]2)(CH3)(CC)(OC)	C(CC)2	C(CC[6a]CO)(CC)	C(C[6a]C[6a]2)(CH3)(CC)(OC)	C(CC)2	176.3280	0.000	1	176.3280	0.000	1	176.3280	0.000	1	176.3280	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:2:	3:2:	C-4:C-2:	C[6a]-3:C-4:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	C(C[6a]C[6a]2)(CC)	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	C(C[6a]C[6a]2)(CC)	173.5410	4.468	3	173.5410	19.964	3	175.4214	10.905	7	175.4214	10.905	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:2:	3:2:	C-4:C-2:	C[6a]-3:C-4:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]2)(CCHN)(CC)(OH)	C(C[6a]C[6a]2)(CC)	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]2)(CCHN)(CC)(OH)	C(C[6a]C[6a]2)(CC)	176.9280	0.000	1	176.9280	0.000	1	175.4214	10.905	7	175.4214	10.905	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:2:	3:2:	C-4:C-2:	C[6a]-3:C-4:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]2)(CC[6a]HO)(CC)(OH)	C(C[6a]C[6a]2)(CC)	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]2)(CC[6a]HO)(CC)(OH)	C(C[6a]C[6a]2)(CC)	174.7940	0.000	1	174.7940	0.000	1	175.4214	10.905	7	175.4214	10.905	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:2:	3:2:	C-4:C-2:	C[6a]-3:C-4:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]N[6a])(CCHH)(CC)(OH)	C(C[6a]C[6a]2)(CC)	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]N[6a])(CCHH)(CC)(OH)	C(C[6a]C[6a]2)(CC)	177.1340	0.000	1	177.1340	0.000	1	175.4214	10.905	7	175.4214	10.905	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:2:	3:2:	C-4:C-2:	C[6a]-3:C-4:C-2:O-2:	C[6a]-3:C-2:	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]N[6a])(CH3)(CC)(OH)	C(C[6a]C[6a]2)(CC)	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]N[6a])(CH3)(CC)(OH)	C(C[6a]C[6a]2)(CC)	178.4710	0.000	1	178.4710	0.000	1	175.4214	10.905	7	175.4214	10.905	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:2:	4:2:	C-4:C-2:	C[6a]-3:C-4:C-2:O-2:	C-4:C-2:	C(CC[6a]CO)(CC)	C(C[6a]C[6a]2)(CF3)(CC)(OH)	C(CCCO)(CC)	C(CC[6a]CO)(CC)	C(C[6a]C[6a]2)(CF3)(CC)(OH)	C(CCCO)(CC)	176.5885	0.573	2	176.5885	0.329	2	177.4100	2.189	3	176.7259	2.190	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:2:	4:2:	C-4:C-2:	C[6a]-3:C-4:C-2:O-2:	C-4:C-2:	C(CC[6a]CO)(CC)	C(C[6a]C[6a]2)(CH3)(CC)(OH)	C(CFFP)(CC)	C(CC[6a]CO)(CC)	C(C[6a]C[6a]2)(CH3)(CC)(OH)	C(CFFP)(CC)	179.0530	0.000	1	179.0530	0.000	1	177.4100	2.189	3	176.7259	2.190	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:2:	4:2:	C-4:C-2:	C[6a]-3:C-4:C-2:O-2:	C[3]-4:C-2:	C(CC[6a]CO)(CC[3])	C(C[6a]C[6a]2)(CF3)(CC)(OH)	C(C[3]C[3]2H)(CC)	C(CC[6a]CO)(CC[3])	C(C[6a]C[6a]2)(CF3)(CC)(OH)	C(C[3]C[3]2H)(CC)	175.1200	0.000	1	175.1200	0.000	1	175.1200	0.000	1	176.7259	2.190	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:2:	4:2:	C-4:C-2:	C[6a]-3:C-4:C-2:O-2:	Si-4:C-2:	C(CC[6a]CO)(CSi)	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	C(SiC3)(CC)	C(CC[6a]CO)(CSi)	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	C(SiC3)(CC)	174.8050	0.000	1	174.8050	0.000	1	174.8050	0.000	1	176.7259	2.190	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:2:2:	4:2:	C-4:C-2:	C[6a]-3:C-4:O-2:C-2:	Si-4:C-2:	C(CC[6a]CO)(CSi)	C(C[6a]C[6a]2)(CC[6a]HH)(OSi[5])(CC)	C(SiC3)(CC)	C(CC[6a]CO)(CSi)	C(C[6a]C[6a]2)(CC[6a]HH)(OSi[5])(CC)	C(SiC3)(CC)	177.4630	0.068	2	177.4630	0.005	2	177.4630	0.005	2	176.7259	2.190	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:4:2:	2:1:	C-4:C-2:	C[6a]-3:C[3]-4:P-4:C-2:	C-2:H-1:	C(CC[6a]C[3]P)(CH)	C(C[6a]C[6a]2)(C[3]C[3]2H)(PC[6a]2O)(CC)	C(CC)(H)	C(CC[6a]C[3]P)(CH)	C(C[6a]C[6a]2)(C[3]C[3]2H)(PC[6a]2O)(CC)	C(CC)(H)	178.9140	0.000	1	178.9140	0.000	1	178.9140	0.000	1	177.5963	1.709	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:4:2:	2:1:	C-4:C-2:	N[6]-3:C-4:C-4:C-2:	C-2:H-1:	C(CN[6]CC)(CH)	C(N[6]C[6]2)(CCHN)(CH3)(CC)	C(CC)(H)	C(CN[6]CC)(CH)	C(N[6]C[6]2)(CCHN)(CH3)(CC)	C(CC)(H)	176.9375	0.902	2	176.9375	0.813	2	176.9375	0.813	2	177.5963	1.709	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:4:2:	3:2:	C-4:C-2:	C[6a]-3:C-4:C-4:C-2:	C[6a]-3:C-2:	C(CC[6a]CC)(CC[6a])	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CC)	C(C[6a]C[6a]2)(CC)	C(CC[6a]CC)(CC[6a])	C(C[6a]C[6a]2)(CC[6a]CC)(CCHH)(CC)	C(C[6a]C[6a]2)(CC)	176.0085	1.875	2	176.0085	3.514	2	176.0085	3.514	2	177.0543	5.038	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:4:2:	3:2:	C-4:C-2:	N[6]-3:C-4:C-4:C-2:	C[6a]-3:C-2:	C(CN[6]CC)(CC[6a])	C(N[6]C[6]2)(CH3)2(CC)	C(C[6a]C[6a]2)(CC)	C(CN[6]CC)(CC[6a])	C(N[6]C[6]2)(CH3)2(CC)	C(C[6a]C[6a]2)(CC)	179.1460	0.000	1	179.1460	0.000	1	179.1460	0.000	1	177.0543	5.038	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:4:2:	4:2:	C-4:C-2:	C[6a]-3:C-4:C-4:C-2:	C-4:C-2:	C(CC[6a]CC)(CC)	C(C[6a]C[6a]N[6a])(CC[6]HH)2(CC)	C(CC[6a]CC)(CC)	C(CC[6a]CC)(CC)	C(C[6a]C[6a]N[6a])(CC[6]HH)2(CC)	C(CC[6a]CC)(CC)	177.0245	0.599	2	177.0245	0.359	2	177.5173	0.908	3	177.5173	0.908	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	3:4:4:2:	4:2:	C-4:C-2:	C[6a]-3:C-4:C-4:C-2:	C-4:C-2:	C(CC[6a]CC)(CC)	C(C[6a]C[6a]N[6a])(CC[6a]HH)2(CC)	C(CC[6a]CC)(CC)	C(CC[6a]CC)(CC)	C(C[6a]C[6a]N[6a])(CC[6a]HH)2(CC)	C(CC[6a]CC)(CC)	178.5030	0.000	1	178.5030	0.000	1	177.5173	0.908	3	177.5173	0.908	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	As-4:C-2:H-1:H-1:	C-2:H-1:	C(CAsHH)(CH)	C(AsC[6a]2Mo)(CC)(H)2	C(CC)(H)	C(CAsHH)(CH)	C(AsC[6a]2Mo)(CC)(H)2	C(CC)(H)	176.0230	0.000	1	176.0230	0.000	1	176.0230	0.000	1	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(CH)	C(CC3)(CC)(H)2	C(CC)(H)	C(CCHH)(CH)	C(CC3)(CC)(H)2	C(CC)(H)	177.8897	1.211	6	177.8897	1.467	6	177.7568	1.481	68	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(CH)	C(CCCH)(CC)(H)2	C(CC)(H)	C(CCHH)(CH)	C(CCCH)(CC)(H)2	C(CC)(H)	178.2931	1.412	9	178.2931	1.994	9	177.7568	1.481	68	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(CH)	C(CCCO)(CC)(H)2	C(CC)(H)	C(CCHH)(CH)	C(CCCO)(CC)(H)2	C(CC)(H)	178.7520	1.044	2	178.7520	1.089	2	177.7568	1.481	68	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(CH)	C(CCHH)(CC)(H)2	C(CC)(H)	C(CCHH)(CH)	C(CCHH)(CC)(H)2	C(CC)(H)	177.6639	1.127	27	177.6639	1.270	27	177.7568	1.481	68	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(CH)	C(CCHN)(CC)(H)2	C(CC)(H)	C(CCHH)(CH)	C(CCHN)(CC)(H)2	C(CC)(H)	176.9345	1.619	2	176.9345	2.620	2	177.7568	1.481	68	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(CH)	C(CCHO)(CC)(H)2	C(CC)(H)	C(CCHH)(CH)	C(CCHO)(CC)(H)2	C(CC)(H)	174.7950	0.000	1	174.7950	0.000	1	177.7568	1.481	68	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(CH)	C(CC[5]HH)(CC)(H)2	C(CC)(H)	C(CCHH)(CH)	C(CC[5]HH)(CC)(H)2	C(CC)(H)	178.9920	0.000	1	178.9920	0.000	1	177.7568	1.481	68	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(CH)	C(CC[5a]CC)(CC)(H)2	C(CC)(H)	C(CCHH)(CH)	C(CC[5a]CC)(CC)(H)2	C(CC)(H)	177.6170	0.934	4	177.6170	0.873	4	177.7568	1.481	68	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(CH)	C(CC[6a]2O)(CC)(H)2	C(CC)(H)	C(CCHH)(CH)	C(CC[6a]2O)(CC)(H)2	C(CC)(H)	176.5870	0.462	2	176.5870	0.214	2	177.7568	1.481	68	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(CH)	C(CC[6a]CO)(CC)(H)2	C(CC)(H)	C(CCHH)(CH)	C(CC[6a]CO)(CC)(H)2	C(CC)(H)	179.3930	0.000	1	179.3930	0.000	1	177.7568	1.481	68	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(CH)	C(CC[6a]HO)(CC)(H)2	C(CC)(H)	C(CCHH)(CH)	C(CC[6a]HO)(CC)(H)2	C(CC)(H)	177.8291	1.038	7	177.8291	1.078	7	177.7568	1.481	68	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(CH)	C(CC[6a]HS)(CC)(H)2	C(CC)(H)	C(CCHH)(CH)	C(CC[6a]HS)(CC)(H)2	C(CC)(H)	177.7180	0.000	1	177.7180	0.000	1	177.7568	1.481	68	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(CH)	C(CHHN)(CC)(H)2	C(CC)(H)	C(CCHH)(CH)	C(CHHN)(CC)(H)2	C(CC)(H)	177.3900	0.000	1	177.3900	0.000	1	177.7568	1.481	68	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(CH)	C(CHHO)(CC)(H)2	C(CC)(H)	C(CCHH)(CH)	C(CHHO)(CC)(H)2	C(CC)(H)	178.5620	0.000	1	178.5620	0.000	1	177.7568	1.481	68	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(CH)	C(CN[5]HH)(CC)(H)2	C(CC)(H)	C(CCHH)(CH)	C(CN[5]HH)(CC)(H)2	C(CC)(H)	179.1250	0.000	1	179.1250	0.000	1	177.7568	1.481	68	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:H-1:	C(CCHH)(CH)	C(CN[6]HH)(CC)(H)2	C(CC)(H)	C(CCHH)(CH)	C(CN[6]HH)(CC)(H)2	C(CC)(H)	176.3850	1.181	2	176.3850	1.394	2	177.7568	1.481	68	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[3]-4:C-2:H-1:O-1:	C-2:H-1:	C(CC[3]HO)(CH)	C(C[3]C[3]N[3]C)(CC)(H)(O)	C(CC)(H)	C(CC[3]HO)(CH)	C(C[3]C[3]N[3]C)(CC)(H)(O)	C(CC)(H)	174.7710	0.000	1	174.7710	0.000	1	174.7710	0.000	1	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[5,6]-4:C-2:H-1:H-1:	C-2:H-1:	C(CC[5,6]HH)(CH)	C(C[5,6]C[5,6]C[5]C[6])(CC)(H)2	C(CC)(H)	C(CC[5,6]HH)(CH)	C(C[5,6]C[5,6]C[5]C[6])(CC)(H)2	C(CC)(H)	177.2733	0.311	3	177.2733	0.096	3	177.2733	0.096	3	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[5]-4:C-2:Br-1:H-1:	C-2:H-1:	C(CC[5]BrH)(CH)	C(C[5]C[5]O[5]H)(CC)(Br)(H)	C(CC)(H)	C(CC[5]BrH)(CH)	C(C[5]C[5]O[5]H)(CC)(Br)(H)	C(CC)(H)	177.3150	0.000	1	177.3150	0.000	1	177.3150	0.000	1	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[5]-4:C-2:H-1:H-1:	C-2:H-1:	C(CC[5]HH)(CH)	C(C[5]C[5,6]O[5]H)(CC)(H)2	C(CC)(H)	C(CC[5]HH)(CH)	C(C[5]C[5,6]O[5]H)(CC)(H)2	C(CC)(H)	178.2390	0.000	1	178.2390	0.000	1	178.2652	0.568	17	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[5]-4:C-2:H-1:H-1:	C-2:H-1:	C(CC[5]HH)(CH)	C(C[5]C[5,6a]2C)(CC)(H)2	C(CC)(H)	C(CC[5]HH)(CH)	C(C[5]C[5,6a]2C)(CC)(H)2	C(CC)(H)	178.9440	0.054	2	178.9440	0.003	2	178.2652	0.568	17	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[5]-4:C-2:H-1:H-1:	C-2:H-1:	C(CC[5]HH)(CH)	C(C[5]C[5,6a]C[5,6]C[6a])(CC)(H)2	C(CC)(H)	C(CC[5]HH)(CH)	C(C[5]C[5,6a]C[5,6]C[6a])(CC)(H)2	C(CC)(H)	178.3655	0.091	2	178.3655	0.008	2	178.2652	0.568	17	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[5]-4:C-2:H-1:H-1:	C-2:H-1:	C(CC[5]HH)(CH)	C(C[5]C[5,6a]C[5]C)(CC)(H)2	C(CC)(H)	C(CC[5]HH)(CH)	C(C[5]C[5,6a]C[5]C)(CC)(H)2	C(CC)(H)	177.6160	0.000	1	177.6160	0.000	1	178.2652	0.568	17	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[5]-4:C-2:H-1:H-1:	C-2:H-1:	C(CC[5]HH)(CH)	C(C[5]C[5,6a]C[6a]N[5])(CC)(H)2	C(CC)(H)	C(CC[5]HH)(CH)	C(C[5]C[5,6a]C[6a]N[5])(CC)(H)2	C(CC)(H)	179.2390	0.000	1	179.2390	0.000	1	178.2652	0.568	17	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[5]-4:C-2:H-1:H-1:	C-2:H-1:	C(CC[5]HH)(CH)	C(C[5]C[5,6a]N[5]C)(CC)(H)2	C(CC)(H)	C(CC[5]HH)(CH)	C(C[5]C[5,6a]N[5]C)(CC)(H)2	C(CC)(H)	177.9335	0.971	2	177.9335	0.943	2	178.2652	0.568	17	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[5]-4:C-2:H-1:H-1:	C-2:H-1:	C(CC[5]HH)(CH)	C(C[5]C[5]2C)(CC)(H)2	C(CC)(H)	C(CC[5]HH)(CH)	C(C[5]C[5]2C)(CC)(H)2	C(CC)(H)	177.9890	0.752	2	177.9890	0.566	2	178.2652	0.568	17	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[5]-4:C-2:H-1:H-1:	C-2:H-1:	C(CC[5]HH)(CH)	C(C[5]C[5]2H)(CC)(H)2	C(CC)(H)	C(CC[5]HH)(CH)	C(C[5]C[5]2H)(CC)(H)2	C(CC)(H)	178.2280	0.971	4	178.2280	0.943	4	178.2652	0.568	17	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[5]-4:C-2:H-1:H-1:	C-2:H-1:	C(CC[5]HH)(CH)	C(C[5]C[5]2O)(CC)(H)2	C(CC)(H)	C(CC[5]HH)(CH)	C(C[5]C[5]2O)(CC)(H)2	C(CC)(H)	177.0380	0.000	1	177.0380	0.000	1	178.2652	0.568	17	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[5]-4:C-2:H-1:H-1:	C-2:H-1:	C(CC[5]HH)(CH)	C(C[5]C[5]N[5]H)(CC)(H)2	C(CC)(H)	C(CC[5]HH)(CH)	C(C[5]C[5]N[5]H)(CC)(H)2	C(CC)(H)	179.0000	0.000	1	179.0000	0.000	1	178.2652	0.568	17	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[6]-4:C-2:H-1:H-1:	C-2:H-1:	C(CC[6]HH)(CH)	C(C[6]C[5,6]C[6]H)(CC)(H)2	C(CC)(H)	C(CC[6]HH)(CH)	C(C[6]C[5,6]C[6]H)(CC)(H)2	C(CC)(H)	178.0630	0.000	1	178.0630	0.000	1	176.9961	2.568	7	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[6]-4:C-2:H-1:H-1:	C-2:H-1:	C(CC[6]HH)(CH)	C(C[6]C[6,6a]C[6,6]O)(CC)(H)2	C(CC)(H)	C(CC[6]HH)(CH)	C(C[6]C[6,6a]C[6,6]O)(CC)(H)2	C(CC)(H)	174.4030	0.000	1	174.4030	0.000	1	176.9961	2.568	7	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[6]-4:C-2:H-1:H-1:	C-2:H-1:	C(CC[6]HH)(CH)	C(C[6]C[6]2C)(CC)(H)2	C(CC)(H)	C(CC[6]HH)(CH)	C(C[6]C[6]2C)(CC)(H)2	C(CC)(H)	176.5670	0.000	1	176.5670	0.000	1	176.9961	2.568	7	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	C[6]-4:C-2:H-1:H-1:	C-2:H-1:	C(CC[6]HH)(CH)	C(C[6]C[6]2O)(CC)(H)2	C(CC)(H)	C(CC[6]HH)(CH)	C(C[6]C[6]2O)(CC)(H)2	C(CC)(H)	177.4850	1.461	4	177.4850	2.135	4	176.9961	2.568	7	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	N-4:C-2:H-1:H-1:	C-2:C-1:	C(CHHN)(CC)	C(NC3)(CC)(H)2	C(CC)(C)	C(CHHN)(CC)	C(NC3)(CC)(H)2	C(CC)(C)	108.8190	0.000	1	108.8190	0.000	1	108.8190	0.000	1	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	N-4:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NB[5x3,5x5,20x6]CC)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NB[5x3,5x5,20x6]CC)(CC)(H)2	C(CC)(H)	175.0153	0.647	3	175.0153	0.419	3	176.8026	2.419	24	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	N-4:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NC3)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NC3)(CC)(H)2	C(CC)(H)	175.2320	0.000	1	175.2320	0.000	1	176.8026	2.419	24	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	N-4:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NCCH)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NCCH)(CC)(H)2	C(CC)(H)	178.2720	0.000	1	178.2720	0.000	1	176.8026	2.419	24	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	N-4:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NCHH)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NCHH)(CC)(H)2	C(CC)(H)	178.3195	0.279	2	178.3195	0.078	2	176.8026	2.419	24	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	N-4:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NCuCC)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NCuCC)(CC)(H)2	C(CC)(H)	178.2117	1.287	3	178.2117	1.656	3	176.8026	2.419	24	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	N-4:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NFeCC)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NFeCC)(CC)(H)2	C(CC)(H)	176.9864	0.990	5	176.9864	0.980	5	176.8026	2.419	24	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	N-4:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NMnCC)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NMnCC)(CC)(H)2	C(CC)(H)	175.6548	1.469	4	175.6548	2.157	4	176.8026	2.419	24	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	N-4:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NNiCC)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NNiCC)(CC)(H)2	C(CC)(H)	176.4940	0.000	1	176.4940	0.000	1	176.8026	2.419	24	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	N-4:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NReCC)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NReCC)(CC)(H)2	C(CC)(H)	178.1703	0.841	3	178.1703	0.708	3	176.8026	2.419	24	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	N-4:C-2:H-1:H-1:	C-2:H-1:	C(CHHN)(CH)	C(NReHH)(CC)(H)2	C(CC)(H)	C(CHHN)(CH)	C(NReHH)(CC)(H)2	C(CC)(H)	174.8820	0.000	1	174.8820	0.000	1	176.8026	2.419	24	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	S-4:C-2:H-1:H-1:	C-2:H-1:	C(CHHS)(CH)	C(SC[6a]OO)(CC)(H)2	C(CC)(H)	C(CHHS)(CH)	C(SC[6a]OO)(CC)(H)2	C(CC)(H)	179.2120	0.000	1	179.2120	0.000	1	179.2120	0.000	1	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:1:	C-4:C-2:	Si-4:C-2:H-1:H-1:	C-2:H-1:	C(CSiHH)(CH)	C(SiC[6a]3)(CC)(H)2	C(CC)(H)	C(CSiHH)(CH)	C(SiC[6a]3)(CC)(H)2	C(CC)(H)	178.3950	0.000	1	178.3950	0.000	1	178.3950	0.000	1	177.0125	39.584	125	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CC)2	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CC)2	172.3863	17.716	12	172.3863	313.848	12	172.7238	289.176	13	174.5618	189.342	20	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:C-2:	C(CCHH)(CC)	C(CHHO)(CC)(H)2	C(CC)2	C(CCHH)(CC)	C(CHHO)(CC)(H)2	C(CC)2	176.7750	0.000	1	176.7750	0.000	1	172.7238	289.176	13	174.5618	189.342	20	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-2:S-2:	C(CCHH)(CS)	C(CCHH)(CC)(H)2	C(CC)(SC)	C(CCHH)(CS)	C(CCHH)(CC)(H)2	C(CC)(SC)	178.0752	0.549	6	178.0752	0.301	6	178.0752	0.301	6	174.5618	189.342	20	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	2:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	Se-2:C-2:	C(CCHH)(CSe)	C(CCHH)(CC)(H)2	C(SePt)(CC)	C(CCHH)(CSe)	C(CCHH)(CC)(H)2	C(SePt)(CC)	177.3750	0.000	1	177.3750	0.000	1	177.3750	0.000	1	174.5618	189.342	20	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-3:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CCC)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CCC)(CC)	175.9800	0.000	1	175.9800	0.000	1	174.4495	24.596	8	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-3:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CCP)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CCP)(CC)	177.4290	0.000	1	177.4290	0.000	1	174.4495	24.596	8	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-3:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CC[6]C)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CC[6]C)(CC)	177.1520	0.000	1	177.1520	0.000	1	174.4495	24.596	8	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-3:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CC[6]H)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CC[6]H)(CC)	177.7920	0.000	1	177.7920	0.000	1	174.4495	24.596	8	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-3:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(COO)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(COO)(CC)	173.1520	0.000	1	173.1520	0.000	1	174.4495	24.596	8	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-3:C-2:	C(CCHH)(CC)	C(CC[6a]HO)(CC)(H)2	C(CNO)(CC)	C(CCHH)(CC)	C(CC[6a]HO)(CC)(H)2	C(CNO)(CC)	174.0730	0.000	1	174.0730	0.000	1	174.4495	24.596	8	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-3:C-2:	C(CCHH)(CC)	C(CH3)(CC)(H)2	C(CCC)(CC)	C(CCHH)(CC)	C(CH3)(CC)(H)2	C(CCC)(CC)	162.8950	0.000	1	162.8950	0.000	1	174.4495	24.596	8	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-3:C-2:	C(CCHH)(CC)	C(CH3)(CC)(H)2	C(CCO)(CC)	C(CCHH)(CC)	C(CH3)(CC)(H)2	C(CCO)(CC)	177.1230	0.000	1	177.1230	0.000	1	174.4495	24.596	8	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	C[4]-4:C-2:H-1:H-1:	N[5]-3:C-2:	C(CC[4]HH)(CN[5])	C(C[4]C[4]2O)(CC)(H)2	C(N[5]C[5]2)(CC)	C(CC[4]HH)(CN[5])	C(C[4]C[4]2O)(CC)(H)2	C(N[5]C[5]2)(CC)	176.5250	0.000	1	176.5250	0.000	1	176.5250	0.000	1	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	C[5,6]-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[5,6]HH)(CC[6a])	C(C[5,6]O[5,6]C[5]C[6])(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[5,6]HH)(CC[6a])	C(C[5,6]O[5,6]C[5]C[6])(CC)(H)2	C(C[6a]C[6a]2)(CC)	175.8910	0.000	1	175.8910	0.000	1	175.8910	0.000	1	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	C[5]-4:C-2:H-1:H-1:	C-3:C-2:	C(CC[5]HH)(CC)	C(C[5]C[5]O[5]H)(CC)(H)2	C(CCH)(CC)	C(CC[5]HH)(CC)	C(C[5]C[5]O[5]H)(CC)(H)2	C(CCH)(CC)	172.4065	0.569	2	172.4065	0.324	2	172.4065	0.324	2	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	C[5]-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[5]HH)(CC[6a])	C(C[5]C[5,6a]C[5]C)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[5]HH)(CC[6a])	C(C[5]C[5,6a]C[5]C)(CC)(H)2	C(C[6a]C[6a]2)(CC)	174.6050	0.000	1	174.6050	0.000	1	176.3480	6.076	2	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	C[5]-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[5]HH)(CC[6a])	C(C[5]C[5,6a]C[5]O)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[5]HH)(CC[6a])	C(C[5]C[5,6a]C[5]O)(CC)(H)2	C(C[6a]C[6a]2)(CC)	178.0910	0.000	1	178.0910	0.000	1	176.3480	6.076	2	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	C[6]-4:C-2:H-1:H-1:	C-3:C-2:	C(CC[6]HH)(CC)	C(C[6]C[6,6a]C[6]H)(CC)(H)2	C(CCH)(CC)	C(CC[6]HH)(CC)	C(C[6]C[6,6a]C[6]H)(CC)(H)2	C(CCH)(CC)	170.1257	0.333	3	170.1257	0.111	3	170.1257	0.111	3	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	C[6]-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CC[6]HH)(CC[6a])	C(C[6]C[6,6a]N[6]H)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CC[6]HH)(CC[6a])	C(C[6]C[6,6a]N[6]H)(CC)(H)2	C(C[6a]C[6a]2)(CC)	179.1530	0.000	1	179.1530	0.000	1	179.1530	0.000	1	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	N-4:C-2:H-1:H-1:	C-3:C-2:	C(CHHN)(CC)	C(NCCH)(CC)(H)2	C(CCH)(CC)	C(CHHN)(CC)	C(NCCH)(CC)(H)2	C(CCH)(CC)	174.2640	1.749	2	174.2640	3.060	2	174.4465	2.846	21	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	N-4:C-2:H-1:H-1:	C-3:C-2:	C(CHHN)(CC)	C(NCuCC)(CC)(H)2	C(CCH)(CC)	C(CHHN)(CC)	C(NCuCC)(CC)(H)2	C(CCH)(CC)	174.8199	2.184	10	174.8199	4.772	10	174.4465	2.846	21	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	N-4:C-2:H-1:H-1:	C-3:C-2:	C(CHHN)(CC)	C(NZnCC)(CC)(H)2	C(CCH)(CC)	C(CHHN)(CC)	C(NZnCC)(CC)(H)2	C(CCH)(CC)	174.0721	1.012	9	174.0721	1.024	9	174.4465	2.846	21	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	3:2:	C-4:C-2:	N[5]-4:C-2:H-1:H-1:	C[6a]-3:C-2:	C(CN[5]HH)(CC[6a])	C(N[5]C[5]2H)(CC)(H)2	C(C[6a]C[6a]2)(CC)	C(CN[5]HH)(CC[6a])	C(N[5]C[5]2H)(CC)(H)2	C(C[6a]C[6a]2)(CC)	176.5170	0.000	1	176.5170	0.000	1	176.5170	0.000	1	174.3736	8.716	40	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:F-1:F-1:	C-4:C-2:	C(CCFF)(CC)	C(CCCH)(CC)(F)2	C(CCHH)(CC)	C(CCFF)(CC)	C(CCCH)(CC)(F)2	C(CCHH)(CC)	150.9070	0.373	2	150.9070	0.139	2	150.9070	0.139	2	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CC3)(CC)(H)2	C(CH3)(CC)	C(CCHH)(CC)	C(CC3)(CC)(H)2	C(CH3)(CC)	177.2600	0.000	1	177.2600	0.000	1	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CC3)(CC)(H)2	C(CHHN)(CC)	C(CCHH)(CC)	C(CC3)(CC)(H)2	C(CHHN)(CC)	174.4428	4.453	6	174.4428	19.832	6	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CCCH)(CC)(H)2	C(CHHO)(CC)	C(CCHH)(CC)	C(CCCH)(CC)(H)2	C(CHHO)(CC)	177.4810	2.280	2	177.4810	5.197	2	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CCCF)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CCCF)(CC)	159.9070	0.000	1	159.9070	0.000	1	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CCCO)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CCCO)(CC)	175.2105	0.045	2	175.2105	0.002	2	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CCFF)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CCFF)(CC)	162.1400	0.250	2	162.1400	0.063	2	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CCHH)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CCHH)(CC)	176.2877	3.288	26	176.2877	10.811	26	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CCHO)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CCHO)(CC)	172.5173	2.782	3	172.5173	7.740	3	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CC[6]HN)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CC[6]HN)(CC)	178.3620	0.000	1	178.3620	0.000	1	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CC[6a]CH)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CC[6a]CH)(CC)	169.3575	1.019	2	169.3575	1.038	2	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CC[6a]HH)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CC[6a]HH)(CC)	165.0640	1.442	2	165.0640	2.081	2	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CC[6a]HO)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CC[6a]HO)(CC)	175.8500	0.000	1	175.8500	0.000	1	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CH3)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CH3)(CC)	178.3540	0.000	1	178.3540	0.000	1	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CHHS)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CHHS)(CC)	177.4010	0.458	2	177.4010	0.210	2	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CSiHH)(CC)	C(CCHH)(CC)	C(CCHH)(CC)(H)2	C(CSiHH)(CC)	174.5637	2.178	3	174.5637	4.742	3	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CCHO)(CC)(H)2	C(CCHH)(CC)	C(CCHH)(CC)	C(CCHO)(CC)(H)2	C(CCHH)(CC)	179.1055	0.086	2	179.1055	0.007	2	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CC[5a]HH)(CC)(H)2	C(CCHH)(CC)	C(CCHH)(CC)	C(CC[5a]HH)(CC)(H)2	C(CCHH)(CC)	169.6330	0.000	1	169.6330	0.000	1	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CC[6a]2C)(CC)(H)2	C(CH3)(CC)	C(CCHH)(CC)	C(CC[6a]2C)(CC)(H)2	C(CH3)(CC)	176.7970	0.000	1	176.7970	0.000	1	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CC[6a]2O)(CC)(H)2	C(CHHO)(CC)	C(CCHH)(CC)	C(CC[6a]2O)(CC)(H)2	C(CHHO)(CC)	174.1150	0.000	1	174.1150	0.000	1	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CH3)(CC)(H)2	C(CCHH)(CC)	C(CCHH)(CC)	C(CH3)(CC)(H)2	C(CCHH)(CC)	113.0360	0.000	1	113.0360	0.000	1	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CH3)(CC)(H)2	C(CN[5]HH)(CC)	C(CCHH)(CC)	C(CH3)(CC)(H)2	C(CN[5]HH)(CC)	179.6850	0.000	1	179.6850	0.000	1	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CHHN)(CC)(H)2	C(CCHH)(CC)	C(CCHH)(CC)	C(CHHN)(CC)(H)2	C(CCHH)(CC)	175.9000	0.676	2	175.9000	0.457	2	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CHHN)(CC)(H)2	C(CCHO)(CC)	C(CCHH)(CC)	C(CHHN)(CC)(H)2	C(CCHO)(CC)	156.9820	0.000	1	156.9820	0.000	1	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CHHO)(CC)(H)2	C(CCHH)(CC)	C(CCHH)(CC)	C(CHHO)(CC)(H)2	C(CCHH)(CC)	177.5545	0.477	2	177.5545	0.228	2	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	C-4:C-2:	C(CCHH)(CC)	C(CN[6]HH)(CC)(H)2	C(CH3)(CC)	C(CCHH)(CC)	C(CN[6]HH)(CC)(H)2	C(CH3)(CC)	176.3905	1.660	2	176.3905	2.754	2	173.6604	80.733	69	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	P-4:C-2:	C(CCHH)(CP)	C(CCHH)(CC)(H)2	C(PC[6a]2W)(CC)	C(CCHH)(CP)	C(CCHH)(CC)(H)2	C(PC[6a]2W)(CC)	176.6380	0.946	2	176.6380	0.895	2	176.6380	0.895	2	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	Si-4:C-2:	C(CCHH)(CSi)	C(CC3)(CC)(H)2	C(SiC3)(CC)	C(CCHH)(CSi)	C(CC3)(CC)(H)2	C(SiC3)(CC)	174.3690	0.000	1	174.3690	0.000	1	172.4857	22.057	4	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	Si-4:C-2:	C(CCHH)(CSi)	C(CCHH)(CC)(H)2	C(SiSiCC)(CC)	C(CCHH)(CSi)	C(CCHH)(CC)(H)2	C(SiSiCC)(CC)	168.6660	0.556	2	168.6660	0.309	2	172.4857	22.057	4	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C-4:C-2:H-1:H-1:	Si-4:C-2:	C(CCHH)(CSi)	C(CCHN)(CC)(H)2	C(SiC3)(CC)	C(CCHH)(CSi)	C(CCHN)(CC)(H)2	C(SiC3)(CC)	178.2420	0.000	1	178.2420	0.000	1	172.4857	22.057	4	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C[5,6]-4:C-2:H-1:H-1:	C-4:C-2:	C(CC[5,6]HH)(CC)	C(C[5,6]C[3,5,6]C[5]C[6])(CC)(H)2	C(CH3)(CC)	C(CC[5,6]HH)(CC)	C(C[5,6]C[3,5,6]C[5]C[6])(CC)(H)2	C(CH3)(CC)	177.9720	0.000	1	177.9720	0.000	1	177.9720	0.000	1	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C[5]-4:C-2:H-1:H-1:	C[5]-4:C-2:	C(CC[5]HH)(CC[5])	C(C[5]C[5]O[5]H)(CC)(H)2	C(C[5]C[5]O[5]H)(CC)	C(CC[5]HH)(CC[5])	C(C[5]C[5]O[5]H)(CC)(H)2	C(C[5]C[5]O[5]H)(CC)	175.5255	1.085	2	175.5255	1.178	2	175.5255	1.178	2	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C[5]-4:C-2:H-1:H-1:	Si-4:C-2:	C(CC[5]HH)(CSi)	C(C[5]C[5,6,6]O[5]H)(CC)(H)2	C(SiC3)(CC)	C(CC[5]HH)(CSi)	C(C[5]C[5,6,6]O[5]H)(CC)(H)2	C(SiC3)(CC)	177.9330	0.000	1	177.9330	0.000	1	177.6805	0.128	2	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	C[5]-4:C-2:H-1:H-1:	Si-4:C-2:	C(CC[5]HH)(CSi)	C(C[5]C[5,6]O[5]H)(CC)(H)2	C(SiC3)(CC)	C(CC[5]HH)(CSi)	C(C[5]C[5,6]O[5]H)(CC)(H)2	C(SiC3)(CC)	177.4280	0.000	1	177.4280	0.000	1	177.6805	0.128	2	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	N-4:C-2:H-1:H-1:	C-4:C-2:	C(CHHN)(CC)	C(NFeCC)(CC)(H)2	C(CHHN)(CC)	C(CHHN)(CC)	C(NFeCC)(CC)(H)2	C(CHHN)(CC)	178.1965	0.745	4	178.1965	0.555	4	178.1965	0.555	4	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	P-4:C-2:F-1:F-1:	C-4:C-2:	C(CFFP)(CC)	C(PO3)(CC)(F)2	C(CC[6a]CO)(CC)	C(CFFP)(CC)	C(PO3)(CC)(F)2	C(CC[6a]CO)(CC)	171.0270	0.000	1	171.0270	0.000	1	171.0270	0.000	1	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	S-4:C-2:F-1:H-1:	Si-4:C-2:	C(CFHS)(CSi)	C(SC[5a]OO)(CC)(F)(H)	C(SiC3)(CC)	C(CFHS)(CSi)	C(SC[5a]OO)(CC)(F)(H)	C(SiC3)(CC)	176.7460	0.000	1	176.7460	0.000	1	176.7460	0.000	1	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	Si-4:C-2:H-1:H-1:	C-4:C-2:	C(CSiHH)(CC)	C(SiSiCC)(CC)(H)2	C(CCHH)(CC)	C(CSiHH)(CC)	C(SiSiCC)(CC)(H)2	C(CCHH)(CC)	177.1117	2.751	3	177.1117	7.569	3	177.1117	7.569	3	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	Si-4:C-2:H-1:H-1:	Si-4:C-2:	C(CSiHH)(CSi)	C(SiSiCC)(CC)(H)2	C(SiC3)(CC)	C(CSiHH)(CSi)	C(SiSiCC)(CC)(H)2	C(SiC3)(CC)	175.3023	0.761	4	175.3023	0.579	4	175.7872	1.010	6	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:1:1:	4:2:	C-4:C-2:	Si-4:C-2:H-1:H-1:	Si-4:C-2:	C(CSiHH)(CSi)	C(SiSiCC)(CC)(H)2	C(SiSiCC)(CC)	C(CSiHH)(CSi)	C(SiSiCC)(CC)(H)2	C(SiSiCC)(CC)	176.7570	0.703	2	176.7570	0.494	2	175.7872	1.010	6	173.8001	71.422	97	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	2:1:	C-4:C-2:	C-4:C-2:O-2:H-1:	C-2:H-1:	C(CCHO)(CH)	C(CCCH)(CC)(OH)(H)	C(CC)(H)	C(CCHO)(CH)	C(CCCH)(CC)(OH)(H)	C(CC)(H)	177.3660	1.721	2	177.3660	2.962	2	177.6790	1.520	5	177.5707	2.953	10	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	2:1:	C-4:C-2:	C-4:C-2:O-2:H-1:	C-2:H-1:	C(CCHO)(CH)	C(CCCO)(CC)(OH)(H)	C(CC)(H)	C(CCHO)(CH)	C(CCCO)(CC)(OH)(H)	C(CC)(H)	178.1380	0.000	1	178.1380	0.000	1	177.6790	1.520	5	177.5707	2.953	10	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	2:1:	C-4:C-2:	C-4:C-2:O-2:H-1:	C-2:H-1:	C(CCHO)(CH)	C(CC[6a]CO)(CC)(OH)(H)	C(CC)(H)	C(CCHO)(CH)	C(CC[6a]CO)(CC)(OH)(H)	C(CC)(H)	177.7625	1.643	2	177.7625	2.698	2	177.6790	1.520	5	177.5707	2.953	10	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	2:1:	C-4:C-2:	C-4:O-2:C-2:H-1:	C-2:H-1:	C(CCHO)(CH)	C(CC[6a]HH)(OC[6a])(CC)(H)	C(CC)(H)	C(CCHO)(CH)	C(CC[6a]HH)(OC[6a])(CC)(H)	C(CC)(H)	179.5500	0.000	1	179.5500	0.000	1	179.5500	0.000	1	177.5707	2.953	10	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	2:1:	C-4:C-2:	C[3]-4:C-2:O-2:H-1:	C-2:H-1:	C(CC[3]HO)(CH)	C(C[3]C[3]N[3]C)(CC)(OH)(H)	C(CC)(H)	C(CC[3]HO)(CH)	C(C[3]C[3]N[3]C)(CC)(OH)(H)	C(CC)(H)	174.5210	0.000	1	174.5210	0.000	1	174.5210	0.000	1	177.5707	2.953	10	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	2:1:	C-4:C-2:	C[5]-4:C-2:O-2:H-1:	C-2:H-1:	C(CC[5]HO)(CH)	C(C[5]C[5]O[5]H)(CC)(OH)(H)	C(CC)(H)	C(CC[5]HO)(CH)	C(C[5]C[5]O[5]H)(CC)(OH)(H)	C(CC)(H)	176.6610	0.232	2	176.6610	0.054	2	176.6610	0.054	2	177.5707	2.953	10	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	2:1:	C-4:C-2:	C[6]-4:C-2:O-2:H-1:	C-2:H-1:	C(CC[6]HO)(CH)	C(C[6]C[6]N[6]H)(CC)(OC)(H)	C(CC)(H)	C(CC[6]HO)(CH)	C(C[6]C[6]N[6]H)(CC)(OC)(H)	C(CC)(H)	179.9190	0.000	1	179.9190	0.000	1	179.9190	0.000	1	177.5707	2.953	10	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	2:2:	C-4:C-2:	C-4:C-2:O-2:H-1:	C-2:C-2:	C(CCHO)(CC)	C(CCCH)(CC)(OH)(H)	C(CC)2	C(CCHO)(CC)	C(CCCH)(CC)(OH)(H)	C(CC)2	177.5740	0.000	1	177.5740	0.000	1	176.1033	0.750	18	176.1288	0.720	19	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	2:2:	C-4:C-2:	C-4:C-2:O-2:H-1:	C-2:C-2:	C(CCHO)(CC)	C(CCHO)(CC)(OH)(H)	C(CC)2	C(CCHO)(CC)	C(CCHO)(CC)(OH)(H)	C(CC)2	176.3950	0.000	1	176.3950	0.000	1	176.1033	0.750	18	176.1288	0.720	19	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	2:2:	C-4:C-2:	C-4:C-2:O-2:H-1:	C-2:C-2:	C(CCHO)(CC)	C(CH3)(CC)(OH)(H)	C(CC)2	C(CCHO)(CC)	C(CH3)(CC)(OH)(H)	C(CC)2	175.9932	0.829	16	175.9932	0.687	16	176.1033	0.750	18	176.1288	0.720	19	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	2:2:	C-4:C-2:	C[3]-4:C-2:O-2:H-1:	C-2:C-2:	C(CC[3]HO)(CC)	C(C[3]C[3]O[3]H)(CC)(OH)(H)	C(CC)2	C(CC[3]HO)(CC)	C(C[3]C[3]O[3]H)(CC)(OH)(H)	C(CC)2	176.5870	0.000	1	176.5870	0.000	1	176.5870	0.000	1	176.1288	0.720	19	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	3:2:	C-4:C-2:	C-4:C-2:O-2:H-1:	C-3:C-2:	C(CCHO)(CC)	C(CC3)(CC)(OC)(H)	C(COO)(CC)	C(CCHO)(CC)	C(CC3)(CC)(OC)(H)	C(COO)(CC)	178.6950	0.000	1	178.6950	0.000	1	178.2365	0.420	2	177.7211	1.581	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	3:2:	C-4:C-2:	C-4:C-2:O-2:H-1:	C-3:C-2:	C(CCHO)(CC)	C(CCHH)(CC)(OH)(H)	C(CCH)(CC)	C(CCHO)(CC)	C(CCHH)(CC)(OH)(H)	C(CCH)(CC)	177.7780	0.000	1	177.7780	0.000	1	178.2365	0.420	2	177.7211	1.581	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	3:2:	C-4:C-2:	C[3,6]-4:C-2:O-2:H-1:	C-3:C-2:	C(CC[3,6]HO)(CC)	C(C[3,6]C[3,6]C[6]O[3])(CC)(OH)(H)	C(COO)(CC)	C(CC[3,6]HO)(CC)	C(C[3,6]C[3,6]C[6]O[3])(CC)(OH)(H)	C(COO)(CC)	177.9990	0.000	1	177.9990	0.000	1	177.9990	0.000	1	177.7211	1.581	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	3:2:	C-4:C-2:	C[5]-4:C-2:O-2:H-1:	C[6a]-3:C-2:	C(CC[5]HO)(CC[6a])	C(C[5]C[5]O[5]C)(CC)(OC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[5]HO)(CC[6a])	C(C[5]C[5]O[5]C)(CC)(OC)(H)	C(C[6a]C[6a]2)(CC)	177.8800	0.000	1	177.8800	0.000	1	177.8800	0.000	1	177.7211	1.581	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	3:2:	C-4:C-2:	C[6]-4:C-2:O-2:H-1:	C-3:C-2:	C(CC[6]HO)(CC)	C(C[6]C[5,6]C[6]H)(CC)(OH)(H)	C(CCH)(CC)	C(CC[6]HO)(CC)	C(C[6]C[5,6]C[6]H)(CC)(OH)(H)	C(CCH)(CC)	176.1000	0.151	2	176.1000	0.023	2	176.1000	0.023	2	177.7211	1.581	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	3:2:	C-4:C-2:	C[6]-4:C-2:O-2:H-1:	C[6a]-3:C-2:	C(CC[6]HO)(CC[6a])	C(C[6]C[5,6]C[6]H)(CC)(OC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6]HO)(CC[6a])	C(C[6]C[5,6]C[6]H)(CC)(OC)(H)	C(C[6a]C[6a]2)(CC)	179.4960	0.000	1	179.4960	0.000	1	179.4960	0.000	1	177.7211	1.581	7	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	4:2:	C-4:C-2:	C-4:C-2:N-2:H-1:	P-4:C-2:	C(CCHN)(CP)	C(CC3)(CC)(NS)(H)	C(PC[6a]2O)(CC)	C(CCHN)(CP)	C(CC3)(CC)(NS)(H)	C(PC[6a]2O)(CC)	177.1690	0.000	1	177.1690	0.000	1	177.1690	0.000	1	172.5713	47.063	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	4:2:	C-4:C-2:	C-4:C-2:N-2:H-1:	Si-4:C-2:	C(CCHN)(CSi)	C(CCCH)(CC)(NS)(H)	C(SiC3)(CC)	C(CCHN)(CSi)	C(CCCH)(CC)(NS)(H)	C(SiC3)(CC)	175.7450	0.000	1	175.7450	0.000	1	175.7450	0.000	1	172.5713	47.063	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	4:2:	C-4:C-2:	C-4:C-2:O-2:H-1:	C-4:C-2:	C(CCHO)(CC)	C(CCCH)(CC)(OH)(H)	C(CC[6]HO)(CC)	C(CCHO)(CC)	C(CCCH)(CC)(OH)(H)	C(CC[6]HO)(CC)	167.1510	0.000	1	167.1510	0.000	1	170.4468	60.967	6	172.5713	47.063	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	4:2:	C-4:C-2:	C-4:C-2:O-2:H-1:	C-4:C-2:	C(CCHO)(CC)	C(CCHH)(CC)(OC)(H)	C(CCHH)(CC)	C(CCHO)(CC)	C(CCHH)(CC)(OC)(H)	C(CCHH)(CC)	167.7250	0.000	1	167.7250	0.000	1	170.4468	60.967	6	172.5713	47.063	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	4:2:	C-4:C-2:	C-4:C-2:O-2:H-1:	C-4:C-2:	C(CCHO)(CC)	C(CCHH)(CC)(OH)(H)	C(CCHH)(CC)	C(CCHO)(CC)	C(CCHH)(CC)(OH)(H)	C(CCHH)(CC)	176.7065	0.739	2	176.7065	0.546	2	170.4468	60.967	6	172.5713	47.063	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	4:2:	C-4:C-2:	C-4:C-2:O-2:H-1:	C-4:C-2:	C(CCHO)(CC)	C(CCHO)(CC)(OC)(H)	C(CCHH)(CC)	C(CCHO)(CC)	C(CCHO)(CC)(OC)(H)	C(CCHH)(CC)	157.5390	0.000	1	157.5390	0.000	1	170.4468	60.967	6	172.5713	47.063	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	4:2:	C-4:C-2:	C-4:C-2:O-2:H-1:	C-4:C-2:	C(CCHO)(CC)	C(CCl2C)(CC)(OH)(H)	C(CHHO)(CC)	C(CCHO)(CC)	C(CCl2C)(CC)(OH)(H)	C(CHHO)(CC)	176.8530	0.000	1	176.8530	0.000	1	170.4468	60.967	6	172.5713	47.063	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	4:2:	C-4:C-2:	C-4:C-2:O-2:H-1:	Si-4:C-2:	C(CCHO)(CSi)	C(CC[5a]HH)(CC)(OC)(H)	C(SiC3)(CC)	C(CCHO)(CSi)	C(CC[5a]HH)(CC)(OC)(H)	C(SiC3)(CC)	177.6560	0.000	1	177.6560	0.000	1	177.6560	0.000	1	172.5713	47.063	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	4:2:	C-4:C-2:	C[3]-4:C-2:O-2:H-1:	C-4:C-2:	C(CC[3]HO)(CC)	C(C[3]C[3]N[3]C)(CC)(OH)(H)	C(CH3)(CC)	C(CC[3]HO)(CC)	C(C[3]C[3]N[3]C)(CC)(OH)(H)	C(CH3)(CC)	177.9450	0.000	1	177.9450	0.000	1	177.9450	0.000	1	172.5713	47.063	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	4:2:	C-4:C-2:	C[5,5]-4:O-2:C-2:H-1:	C-4:C-2:	C(CC[5,5]HO)(CC)	C(C[5,5]C[5,5]C[5]O[5])(OC[6a])(CC)(H)	C(CC[5]HO)(CC)	C(CC[5,5]HO)(CC)	C(C[5,5]C[5,5]C[5]O[5])(OC[6a])(CC)(H)	C(CC[5]HO)(CC)	168.1510	0.000	1	168.1510	0.000	1	168.1510	0.000	1	172.5713	47.063	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	4:2:	C-4:C-2:	C[5]-4:C-2:O-2:H-1:	C-4:C-2:	C(CC[5]HO)(CC)	C(C[5]C[5]N[5]H)(CC)(OH)(H)	C(CHHO)(CC)	C(CC[5]HO)(CC)	C(C[5]C[5]N[5]H)(CC)(OH)(H)	C(CHHO)(CC)	176.6445	1.471	2	176.6445	2.165	2	170.3857	118.602	3	172.5713	47.063	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	4:2:	C-4:C-2:	C[5]-4:C-2:O-2:H-1:	C-4:C-2:	C(CC[5]HO)(CC)	C(C[5]C[5]O[5]C)(CC)(OC)(H)	C(CC[5,5]HO)(CC)	C(CC[5]HO)(CC)	C(C[5]C[5]O[5]C)(CC)(OC)(H)	C(CC[5,5]HO)(CC)	157.8680	0.000	1	157.8680	0.000	1	170.3857	118.602	3	172.5713	47.063	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	4:2:	C-4:C-2:	C[6]-4:O-2:C-2:H-1:	C-4:C-2:	C(CC[6]HO)(CC)	C(C[6]C[5,6]C[6]H)(OSi)(CC)(H)	C(CCHO)(CC)	C(CC[6]HO)(CC)	C(C[6]C[5,6]C[6]H)(OSi)(CC)(H)	C(CCHO)(CC)	174.3400	0.000	1	174.3400	0.000	1	174.3400	0.000	1	172.5713	47.063	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:1:	4:2:	C-4:C-2:	P-4:C-2:O-2:H-1:	C-4:C-2:	C(CHOP)(CC)	C(PO3)(CC)(OH)(H)	C(CH3)(CC)	C(CHOP)(CC)	C(PO3)(CC)(OH)(H)	C(CH3)(CC)	176.2970	0.000	1	176.2970	0.000	1	176.2970	0.000	1	172.5713	47.063	16	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:2:	3:2:	C-4:C-2:	C-4:C-2:C-2:O-2:	C-3:C-2:	C(CCCO)(CC)	C(CC3)(CC)2(OC)	C(COO)(CC)	C(CCCO)(CC)	C(CC3)(CC)2(OC)	C(COO)(CC)	176.2250	1.677	2	176.2250	2.813	2	176.7573	2.257	3	176.7573	2.257	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:2:	3:2:	C-4:C-2:	C-4:C-2:C-2:O-2:	C-3:C-2:	C(CCCO)(CC)	C(CF3)(CC)2(OC)	C(CC[6a]C)(CC)	C(CCCO)(CC)	C(CF3)(CC)2(OC)	C(CC[6a]C)(CC)	177.8220	0.000	1	177.8220	0.000	1	176.7573	2.257	3	176.7573	2.257	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:2:	4:2:	C-4:C-2:	C-4:C-2:C-2:O-2:	C-4:C-2:	C(CCCO)(CC)	C(CCHH)(CC)2(OC)	C(CBrHH)(CC)	C(CCCO)(CC)	C(CCHH)(CC)2(OC)	C(CBrHH)(CC)	174.8215	0.442	2	174.8215	0.195	2	175.3410	0.907	3	175.3410	0.907	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:2:2:2:	4:2:	C-4:C-2:	C-4:C-2:C-2:O-2:	C-4:C-2:	C(CCCO)(CC)	C(CF3)(CC)2(OC)	C(CCCO)(CC)	C(CCCO)(CC)	C(CF3)(CC)2(OC)	C(CCCO)(CC)	176.3800	0.000	1	176.3800	0.000	1	175.3410	0.907	3	175.3410	0.907	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:3:2:1:	2:1:	C-4:C-2:	C-4:N-3:C-2:H-1:	C-2:H-1:	C(CCHN)(CH)	C(CC[6a]HH)(NCH)(CC)(H)	C(CC)(H)	C(CCHN)(CH)	C(CC[6a]HH)(NCH)(CC)(H)	C(CC)(H)	178.0400	0.000	1	178.0400	0.000	1	178.0400	0.000	1	177.0450	0.814	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:3:2:1:	2:1:	C-4:C-2:	C[5]-4:C-3:C-2:H-1:	C-2:H-1:	C(CC[5]CH)(CH)	C(C[5]C[5]O[5]H)(CCC)(CC)(H)	C(CC)(H)	C(CC[5]CH)(CH)	C(C[5]C[5]O[5]H)(CCC)(CC)(H)	C(CC)(H)	176.2800	0.000	1	176.2800	0.000	1	176.2800	0.000	1	177.0450	0.814	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:3:2:1:	2:1:	C-4:C-2:	C[5]-4:N-3:C-2:H-1:	C-2:H-1:	C(CC[5]HN)(CH)	C(C[5]C[5]O[5]H)(NCO)(CC)(H)	C(CC)(H)	C(CC[5]HN)(CH)	C(C[5]C[5]O[5]H)(NCO)(CC)(H)	C(CC)(H)	176.8150	0.000	1	176.8150	0.000	1	176.8150	0.000	1	177.0450	0.814	3	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:3:2:1:	3:2:	C-4:C-2:	C[5]-4:C[6a]-3:C-2:H-1:	C[6a]-3:C-2:	C(CC[6a]C[5]H)(CC[6a])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[6a]C[5]H)(CC[6a])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC)(H)	C(C[6a]C[6a]2)(CC)	175.4080	0.000	1	175.4080	0.000	1	175.4080	0.000	1	175.4080	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:3:2:1:	4:2:	C-4:C-2:	C-4:N-3:C-2:H-1:	Si-4:C-2:	C(CCHN)(CSi)	C(CCHH)(NHS)(CC)(H)	C(SiC3)(CC)	C(CCHN)(CSi)	C(CCHH)(NHS)(CC)(H)	C(SiC3)(CC)	177.3830	0.000	1	177.3830	0.000	1	177.3830	0.000	1	174.0742	5.580	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:3:2:1:	4:2:	C-4:C-2:	C[6]-4:N-3:C-2:H-1:	C-4:C-2:	C(CC[6]HN)(CC)	C(C[6]C[6]2H)(NCC)(CC)(H)	C(CCHH)(CC)	C(CC[6]HN)(CC)	C(C[6]C[6]2H)(NCC)(CC)(H)	C(CCHH)(CC)	176.5450	0.000	1	176.5450	0.000	1	176.5450	0.000	1	174.0742	5.580	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:3:2:1:	4:2:	C-4:C-2:	Si-4:N-3:C-2:H-1:	Si-4:C-2:	C(CSiHN)(CSi)	C(SiC3)(NHS)(CC)(H)	C(SiC3)(CC)	C(CSiHN)(CSi)	C(SiC3)(NHS)(CC)(H)	C(SiC3)(CC)	172.6292	0.912	4	172.6292	0.832	4	172.6292	0.832	4	174.0742	5.580	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:3:3:2:	2:1:	C-4:C-2:	C-4:C-3:N-3:C-2:	C-2:H-1:	C(CCCN)(CH)	C(CCHO)(CCO)(NHS)(CC)	C(CC)(H)	C(CCCN)(CH)	C(CCHO)(CCO)(NHS)(CC)	C(CC)(H)	173.0590	0.000	1	173.0590	0.000	1	173.0590	0.000	1	173.0590	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:3:4:2:	2:1:	C-4:C-2:	C[3]-4:C[6]-3:P-4:C-2:	C-2:H-1:	C(CC[3]C[6]P)(CH)	C(C[3]C[3]2H)(C[6]C[6]2)(PC[6a]2O)(CC)	C(CC)(H)	C(CC[3]C[6]P)(CH)	C(C[3]C[3]2H)(C[6]C[6]2)(PC[6a]2O)(CC)	C(CC)(H)	176.9570	0.000	1	176.9570	0.000	1	176.9570	0.000	1	176.9570	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:1:	2:1:	C-4:C-2:	C-4:C-4:C-2:Cl-1:	C-2:H-1:	C(CClCC)(CH)	C(CCHN)(CH3)(CC)(Cl)	C(CC)(H)	C(CClCC)(CH)	C(CCHN)(CH3)(CC)(Cl)	C(CC)(H)	175.5530	0.000	1	175.5530	0.000	1	175.5530	0.000	1	177.6502	2.087	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:1:	2:1:	C-4:C-2:	C-4:C-4:C-2:H-1:	C-2:H-1:	C(CCCH)(CH)	C(CCHH)(CH3)(CC)(H)	C(CC)(H)	C(CCCH)(CH)	C(CCHH)(CH3)(CC)(H)	C(CC)(H)	178.6430	0.000	2	178.6430	0.000	2	178.3784	0.107	5	177.6502	2.087	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:1:	2:1:	C-4:C-2:	C-4:C-4:C-2:H-1:	C-2:H-1:	C(CCCH)(CH)	C(CCHO)(CH3)(CC)(H)	C(CC)(H)	C(CCCH)(CH)	C(CCHO)(CH3)(CC)(H)	C(CC)(H)	178.3820	0.000	2	178.3820	0.000	2	178.3784	0.107	5	177.6502	2.087	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:1:	2:1:	C-4:C-2:	C-4:C-4:C-2:H-1:	C-2:H-1:	C(CCCH)(CH)	C(CC[5]HO)(CH3)(CC)(H)	C(CC)(H)	C(CCCH)(CH)	C(CC[5]HO)(CH3)(CC)(H)	C(CC)(H)	177.8420	0.000	1	177.8420	0.000	1	178.3784	0.107	5	177.6502	2.087	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:1:	2:1:	C-4:C-2:	C[6]-4:C-4:C-2:H-1:	C-2:H-1:	C(CC[6]CH)(CH)	C(C[6]C[6]N[6]H)(CH3)(CC)(H)	C(CC)(H)	C(CC[6]CH)(CH)	C(C[6]C[6]N[6]H)(CH3)(CC)(H)	C(CC)(H)	178.9650	0.969	2	178.9650	0.938	2	178.9650	0.938	2	177.6502	2.087	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:1:	2:1:	C-4:C-2:	C[6]-4:N-4:C-2:H-1:	C-2:H-1:	C(CC[6]HN)(CH)	C(C[6]C[6]2H)(NC[6a]CH)(CC)(H)	C(CC)(H)	C(CC[6]HN)(CH)	C(C[6]C[6]2H)(NC[6a]CH)(CC)(H)	C(CC)(H)	175.0790	0.000	1	175.0790	0.000	1	175.0790	0.000	1	177.6502	2.087	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:1:	2:1:	C-4:C-2:	N-4:C-4:C-2:H-1:	C-2:H-1:	C(CCHN)(CH)	C(NC[6a]CH)(CCHH)(CC)(H)	C(CC)(H)	C(CCHN)(CH)	C(NC[6a]CH)(CCHH)(CC)(H)	C(CC)(H)	177.5900	0.000	1	177.5900	0.000	1	177.5900	0.000	1	177.6502	2.087	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:1:	2:1:	C-4:C-2:	S-4:C-4:C-2:H-1:	C-2:H-1:	C(CCHS)(CH)	C(SC[6a]OO)(CH3)(CC)(H)	C(CC)(H)	C(CCHS)(CH)	C(SC[6a]OO)(CH3)(CC)(H)	C(CC)(H)	176.1080	0.000	1	176.1080	0.000	1	176.1080	0.000	1	177.6502	2.087	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:1:	3:2:	C-4:C-2:	C[5]-4:C-4:C-2:H-1:	C[6a]-3:C-2:	C(CC[5]CH)(CC[6a])	C(C[5]C[5,6a]C[6a]C[5])(CHHN)(CC)(H)	C(C[6a]C[6a]2)(CC)	C(CC[5]CH)(CC[6a])	C(C[5]C[5,6a]C[6a]C[5])(CHHN)(CC)(H)	C(C[6a]C[6a]2)(CC)	178.3120	0.000	1	178.3120	0.000	1	178.3120	0.000	1	178.3120	0.000	1	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:1:	4:2:	C-4:C-2:	C-4:C-4:C-2:F-1:	C-4:C-2:	C(CCCF)(CC)	C(CC[6a]HH)(CCHH)(CC)(F)	C(CCHH)(CC)	C(CCCF)(CC)	C(CC[6a]HH)(CCHH)(CC)(F)	C(CCHH)(CC)	155.3540	0.000	1	155.3540	0.000	1	155.3540	0.000	1	173.6652	50.832	9	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:1:	4:2:	C-4:C-2:	C-4:C-4:C-2:H-1:	C-4:C-2:	C(CCCH)(CC)	C(CC[6]HO)2(CC)(H)	C(CC3)(CC)	C(CCCH)(CC)	C(CC[6]HO)2(CC)(H)	C(CC3)(CC)	172.7980	0.000	1	172.7980	0.000	1	172.7980	0.000	1	173.6652	50.832	9	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:1:	4:2:	C-4:C-2:	C-4:C-4:C-2:H-1:	Si-4:C-2:	C(CCCH)(CSi)	C(CCCO)(CH3)(CC)(H)	C(SiC3)(CC)	C(CCCH)(CSi)	C(CCCO)(CH3)(CC)(H)	C(SiC3)(CC)	176.0650	0.000	1	176.0650	0.000	1	176.0650	0.000	1	173.6652	50.832	9	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:1:	4:2:	C-4:C-2:	C-4:C-4:C-2:O-1:	C-4:C-2:	C(CCCO)(CC)	C(CH3)2(CC)(O)	C(CCo2C)(CC)	C(CCCO)(CC)	C(CH3)2(CC)(O)	C(CCo2C)(CC)	176.8470	3.670	2	176.8470	13.468	2	176.8470	13.468	2	173.6652	50.832	9	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:1:	4:2:	C-4:C-2:	C[5]-4:C-4:C-2:H-1:	Si-4:C-2:	C(CC[5]CH)(CSi)	C(C[5]C[5]2H)(CH3)(CC)(H)	C(SiC3)(CC)	C(CC[5]CH)(CSi)	C(C[5]C[5]2H)(CH3)(CC)(H)	C(SiC3)(CC)	176.2690	1.156	4	176.2690	1.336	4	176.2690	1.336	4	173.6652	50.832	9	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:2:	2:1:	C-4:C-2:	C-4:C-4:O-2:C-2:	C-2:H-1:	C(CCCO)(CH)	C(CCHH)(CH3)(OSi)(CC)	C(CC)(H)	C(CCCO)(CH)	C(CCHH)(CH3)(OSi)(CC)	C(CC)(H)	176.4210	0.000	1	176.4210	0.000	1	176.4210	0.000	1	177.5822	0.820	5	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:2:	2:1:	C-4:C-2:	C[3]-4:C-4:C-2:O-2:	C-2:H-1:	C(CC[3]CO)(CH)	C(C[3]C[3]2H)(CC3)(CC)(OH)	C(CC)(H)	C(CC[3]CO)(CH)	C(C[3]C[3]2H)(CC3)(CC)(OH)	C(CC)(H)	178.5510	0.000	1	178.5510	0.000	1	177.9650	0.746	3	177.5822	0.820	5	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:2:	2:1:	C-4:C-2:	C[3]-4:C-4:C-2:O-2:	C-2:H-1:	C(CC[3]CO)(CH)	C(C[3]C[3]2H)(CCCH)(CC)(OH)	C(CC)(H)	C(CC[3]CO)(CH)	C(C[3]C[3]2H)(CCCH)(CC)(OH)	C(CC)(H)	177.6720	0.989	2	177.6720	0.977	2	177.9650	0.746	3	177.5822	0.820	5	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:2:	2:1:	C-4:C-2:	C[5]-4:C-4:C-2:O-2:	C-2:H-1:	C(CC[5]CO)(CH)	C(C[5]C[5]O[5]H)(CH3)(CC)(OH)	C(CC)(H)	C(CC[5]CO)(CH)	C(C[5]C[5]O[5]H)(CH3)(CC)(OH)	C(CC)(H)	177.5950	0.000	1	177.5950	0.000	1	177.5950	0.000	1	177.5822	0.820	5	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:2:	2:2:	C-4:C-2:	C-4:C-4:C-2:O-2:	C-2:C-2:	C(CCCO)(CC)	C(CH3)2(CC)(OH)	C(CC)2	C(CCCO)(CC)	C(CH3)2(CC)(OH)	C(CC)2	177.2528	1.487	5	177.2528	2.210	5	177.2528	2.210	5	177.2528	2.210	5	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:2:	4:2:	C-4:C-2:	C-4:C-4:C-2:O-2:	C-4:C-2:	C(CCCO)(CC)	C(CCHH)(CH3)(CC)(OH)	C(CCHH)(CC)	C(CCCO)(CC)	C(CCHH)(CH3)(CC)(OH)	C(CCHH)(CC)	174.6350	1.802	2	174.6350	3.246	2	175.3016	1.818	5	175.0752	1.762	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:2:	4:2:	C-4:C-2:	C-4:C-4:C-2:O-2:	C-4:C-2:	C(CCCO)(CC)	C(CH3)2(CC)(OC)	C(CC[6a]CO)(CC)	C(CCCO)(CC)	C(CH3)2(CC)(OC)	C(CC[6a]CO)(CC)	175.1040	0.266	2	175.1040	0.071	2	175.3016	1.818	5	175.0752	1.762	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:2:	4:2:	C-4:C-2:	C-4:C-4:C-2:O-2:	C-4:C-2:	C(CCCO)(CC)	C(CH3)2(CC)(OH)	C(CC[6a]N[5]H)(CC)	C(CCCO)(CC)	C(CH3)2(CC)(OH)	C(CC[6a]N[5]H)(CC)	177.0300	0.000	1	177.0300	0.000	1	175.3016	1.818	5	175.0752	1.762	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:2:2:	4:2:	C-4:C-2:	C-4:P-4:C-2:O-2:	Si-4:C-2:	C(CCOP)(CSi)	C(CH3)(PO3)(CC)(OH)	C(SiC3)(CC)	C(CCOP)(CSi)	C(CH3)(PO3)(CC)(OH)	C(SiC3)(CC)	173.9430	0.000	1	173.9430	0.000	1	173.9430	0.000	1	175.0752	1.762	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:3:2:	2:1:	C-4:C-2:	C-4:C-4:N-3:C-2:	C-2:H-1:	C(CCCN)(CH)	C(CH3)2(NCH)(CC)	C(CC)(H)	C(CCCN)(CH)	C(CH3)2(NCH)(CC)	C(CC)(H)	175.8930	0.000	1	175.8930	0.000	1	175.8930	0.000	1	173.6880	9.724	2	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:3:2:	2:1:	C-4:C-2:	C[5]-4:C-4:C-3:C-2:	C-2:H-1:	C(CC[5]CC)(CH)	C(C[5]C[5]2H)(CH3)(CNO)(CC)	C(CC)(H)	C(CC[5]CC)(CH)	C(C[5]C[5]2H)(CH3)(CNO)(CC)	C(CC)(H)	171.4830	0.000	1	171.4830	0.000	1	171.4830	0.000	1	173.6880	9.724	2	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:3:2:	4:2:	C-4:C-2:	C-4:C-4:C-3:C-2:	C-4:C-2:	C(CC3)(CC)	C(CH3)2(CHO)(CC)	C(CC[5]HH)(CC)	C(CC3)(CC)	C(CH3)2(CHO)(CC)	C(CC[5]HH)(CC)	178.9620	0.000	1	178.9620	0.000	1	178.9620	0.000	1	178.1210	1.415	2	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:3:2:	4:2:	C-4:C-2:	C-4:C-4:N-3:C-2:	Si-4:C-2:	C(CCCN)(CSi)	C(CCCH)(CCHH)(NCH)(CC)	C(SiC3)(CC)	C(CCCN)(CSi)	C(CCCH)(CCHH)(NCH)(CC)	C(SiC3)(CC)	177.2800	0.000	1	177.2800	0.000	1	177.2800	0.000	1	178.1210	1.415	2	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	2:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	Br-2:C-2:	C(CC3)(CBr)	C(CH3)3(CC)	C(BrC[6a])(CC)	C(CC3)(CBr)	C(CH3)3(CC)	C(BrC[6a])(CC)	178.3180	0.000	1	178.3180	0.000	1	178.3180	0.000	1	178.0895	2.757	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	2:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	C-2:C-2:	C(CC3)(CC)	C(CH3)3(CC)	C(CC)(CW)	C(CC3)(CC)	C(CH3)3(CC)	C(CC)(CW)	175.0960	0.000	1	175.0960	0.000	1	178.2743	2.679	7	178.0895	2.757	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	2:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	C-2:C-2:	C(CC3)(CC)	C(CH3)3(CC)	C(CC)2	C(CC3)(CC)	C(CH3)3(CC)	C(CC)2	178.8040	0.926	6	178.8040	0.857	6	178.2743	2.679	7	178.0895	2.757	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	2:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	I-2:C-2:	C(CC3)(CI)	C(CH3)3(CC)	C(IC[6a])(CC)	C(CC3)(CI)	C(CH3)3(CC)	C(IC[6a])(CC)	178.9010	0.000	2	178.9010	0.000	2	178.9010	0.000	2	178.0895	2.757	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	2:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	S-2:C-2:	C(CC3)(CS)	C(CH3)3(CC)	C(SRu)(CC)	C(CC3)(CS)	C(CH3)3(CC)	C(SRu)(CC)	174.9450	0.000	1	174.9450	0.000	1	174.9450	0.000	1	178.0895	2.757	11	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	3:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	C-3:C-2:	C(CC3)(CC)	C(CH3)3(CC)	C(CCC)(CC)	C(CC3)(CC)	C(CH3)3(CC)	C(CCC)(CC)	178.3370	0.000	1	178.3370	0.000	1	177.9030	0.377	2	177.8932	3.110	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	3:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	C-3:C-2:	C(CC3)(CC)	C(CH3)3(CC)	C(CSiC)(CC)	C(CC3)(CC)	C(CH3)3(CC)	C(CSiC)(CC)	177.4690	0.000	1	177.4690	0.000	1	177.9030	0.377	2	177.8932	3.110	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	3:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	Ga-3:C-2:	C(CC3)(CGa)	C(CH3)3(CC)	C(GaCC)(CC)	C(CC3)(CGa)	C(CH3)3(CC)	C(GaCC)(CC)	179.4410	0.338	2	179.4410	0.114	2	179.4410	0.114	2	177.8932	3.110	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	3:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	P-3:C-2:	C(CC3)(CP)	C(CH3)3(CC)	C(PC[6a]Cl)(CC)	C(CC3)(CP)	C(CH3)3(CC)	C(PC[6a]Cl)(CC)	177.9810	0.000	1	177.9810	0.000	1	176.3355	5.415	2	177.8932	3.110	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	3:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	P-3:C-2:	C(CC3)(CP)	C(CH3)3(CC)	C(PC[6a]N)(CC)	C(CC3)(CP)	C(CH3)3(CC)	C(PC[6a]N)(CC)	174.6900	0.000	1	174.6900	0.000	1	176.3355	5.415	2	177.8932	3.110	6	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	B-4:C-2:	C(CC3)(CB)	C(CH3)3(CC)	C(BC[6a]2C)(CC)	C(CC3)(CB)	C(CH3)3(CC)	C(BC[6a]2C)(CC)	175.3760	0.000	1	175.3760	0.000	1	175.3760	0.000	1	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	C-4:C-2:	C(CC3)(CC)	C(CC[6a]CO)(CH3)2(CC)	C(CCHH)(CC)	C(CC3)(CC)	C(CC[6a]CO)(CH3)2(CC)	C(CCHH)(CC)	175.7370	0.000	1	175.7370	0.000	1	177.4093	2.901	7	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	C-4:C-2:	C(CC3)(CC)	C(CH3)3(CC)	C(CC3)(CC)	C(CC3)(CC)	C(CH3)3(CC)	C(CC3)(CC)	179.6125	0.477	2	179.6125	0.228	2	177.4093	2.901	7	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	C-4:C-2:	C(CC3)(CC)	C(CH3)3(CC)	C(CCCH)(CC)	C(CC3)(CC)	C(CH3)3(CC)	C(CCCH)(CC)	176.1930	0.000	1	176.1930	0.000	1	177.4093	2.901	7	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	C-4:C-2:	C(CC3)(CC)	C(CH3)3(CC)	C(CC[6a]HO)(CC)	C(CC3)(CC)	C(CH3)3(CC)	C(CC[6a]HO)(CC)	177.4210	0.000	1	177.4210	0.000	1	177.4093	2.901	7	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	C-4:C-2:	C(CC3)(CC)	C(CH3)3(CC)	C(CFeCC)(CC)	C(CC3)(CC)	C(CH3)3(CC)	C(CFeCC)(CC)	175.6390	0.000	1	175.6390	0.000	1	177.4093	2.901	7	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	C-4:C-2:	C(CC3)(CC)	C(CH3)3(CC)	C(CH3)(CC)	C(CC3)(CC)	C(CH3)3(CC)	C(CH3)(CC)	177.6500	0.000	1	177.6500	0.000	1	177.4093	2.901	7	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	Ge-4:C-2:	C(CC3)(CGe)	C(CH3)3(CC)	C(GeCNN)(CC)	C(CC3)(CGe)	C(CH3)3(CC)	C(GeCNN)(CC)	177.5590	0.000	1	177.5590	0.000	1	178.5574	0.503	5	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	Ge-4:C-2:	C(CC3)(CGe)	C(CH3)3(CC)	C(GeC[6a]2Cl)(CC)	C(CC3)(CGe)	C(CH3)3(CC)	C(GeC[6a]2Cl)(CC)	178.7840	0.000	1	178.7840	0.000	1	178.5574	0.503	5	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	Ge-4:C-2:	C(CC3)(CGe)	C(CH3)3(CC)	C(GeC[6a]ClC)(CC)	C(CC3)(CGe)	C(CH3)3(CC)	C(GeC[6a]ClC)(CC)	178.8147	0.619	3	178.8147	0.383	3	178.5574	0.503	5	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	P-4:C-2:	C(CC3)(CP)	C(CH3)3(CC)	C(PCCN)(CC)	C(CC3)(CP)	C(CH3)3(CC)	C(PCCN)(CC)	177.3050	0.000	1	177.3050	0.000	1	177.7803	1.159	10	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	P-4:C-2:	C(CC3)(CP)	C(CH3)3(CC)	C(PC[6a]2O)(CC)	C(CC3)(CP)	C(CH3)3(CC)	C(PC[6a]2O)(CC)	179.5560	0.000	1	179.5560	0.000	1	177.7803	1.159	10	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	P-4:C-2:	C(CC3)(CP)	C(CH3)3(CC)	C(PC[6a]2Pt)(CC)	C(CC3)(CP)	C(CH3)3(CC)	C(PC[6a]2Pt)(CC)	177.7953	1.645	3	177.7953	2.705	3	177.7803	1.159	10	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	P-4:C-2:	C(CC3)(CP)	C(CH3)3(CC)	C(PC[6a]2Rh)(CC)	C(CC3)(CP)	C(CH3)3(CC)	C(PC[6a]2Rh)(CC)	177.3790	0.157	2	177.3790	0.025	2	177.7803	1.159	10	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	P-4:C-2:	C(CC3)(CP)	C(CH3)3(CC)	C(PC[6a]AlC)(CC)	C(CC3)(CP)	C(CH3)3(CC)	C(PC[6a]AlC)(CC)	178.4910	0.000	1	178.4910	0.000	1	177.7803	1.159	10	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	P-4:C-2:	C(CC3)(CP)	C(CH3)3(CC)	C(PC[6a]CC)(CC)	C(CC3)(CP)	C(CH3)3(CC)	C(PC[6a]CC)(CC)	177.2060	0.000	1	177.2060	0.000	1	177.7803	1.159	10	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	P-4:C-2:	C(CC3)(CP)	C(CH3)3(CC)	C(PC[6a]PtC)(CC)	C(CC3)(CP)	C(CH3)3(CC)	C(PC[6a]PtC)(CC)	177.1010	0.000	1	177.1010	0.000	1	177.7803	1.159	10	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	Si-4:C-2:	C(CC3)(CSi)	C(CCHH)2(CC3)(CC)	C(SiC3)(CC)	C(CC3)(CSi)	C(CCHH)2(CC3)(CC)	C(SiC3)(CC)	176.3800	0.000	1	176.3800	0.000	1	177.0196	2.463	5	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	Si-4:C-2:	C(CC3)(CSi)	C(CCHO)(CH3)2(CC)	C(SiC3)(CC)	C(CC3)(CSi)	C(CCHO)(CH3)2(CC)	C(SiC3)(CC)	176.6815	2.456	2	176.6815	6.031	2	177.0196	2.463	5	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	Si-4:C-2:	C(CC3)(CSi)	C(CC[6a]HO)(CH3)2(CC)	C(SiC3)(CC)	C(CC3)(CSi)	C(CC[6a]HO)(CH3)2(CC)	C(SiC3)(CC)	176.6010	0.000	1	176.6010	0.000	1	177.0196	2.463	5	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C-4:C-4:C-4:C-2:	Si-4:C-2:	C(CC3)(CSi)	C(CH3)3(CC)	C(SiC[6a]2C)(CC)	C(CC3)(CSi)	C(CH3)3(CC)	C(SiC[6a]2C)(CC)	178.7540	0.000	1	178.7540	0.000	1	177.0196	2.463	5	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465
983	490	983	0:SP1_SP1_SP3	C	C	C	4:2:	4:4:4:2:	4:2:	C-4:C-2:	C[5]-4:C-4:C-4:C-2:	C-4:C-2:	C(CC[5]CC)(CC)	C(C[5]C[5]O[5]C)(CH3)2(CC)	C(CH3)(CC)	C(CC[5]CC)(CC)	C(C[5]C[5]O[5]C)(CH3)2(CC)	C(CH3)(CC)	175.2930	0.000	1	175.2930	0.000	1	175.2930	0.000	1	177.5249	2.023	29	176.1143	39.672	1465	176.1143	39.672	1465