542	474	838	5:SP2_SP-NON_SP3	N[5]	C[5,5]	Ga[5]	4:3:3:	3:3:3:3:	3:3:3:	C[5,5]-4:Ga[5]-3:C[6a]-3:	C[5,6a]-3:N[5]-3:C[5]-3:C[5]-3:	N[5]-3:Ga[5]-3:C[5]-3:	N[5](C[5,5]C[5,6a]C[5]2)(Ga[5]Ga[5]C[5])(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[6a]Ga[5])(C[5]C[5,6a]N)(C[5]C[5]H)	Ga[5](N[5]C[5,5]C[6a])(Ga[5]C[5]N[5])(C[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(Ga[5]Ga[5]C[5])(C[6a]C[6a]2){1|N<2>,1|N<3>,2|C<4>,2|H<1>,6|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[6a]Ga[5])(C[5]C[5,6a]N)(C[5]C[5]H){1|Ga<3>,2|H<1>,5|C<3>}	Ga[5](N[5]C[5,5]C[6a])(Ga[5]C[5]N[5])(C[5]C[5]H){1|C<4>,2|H<1>,6|C<3>}	98.8189	0.000	1	98.8189	0.000	1	98.8189	0.000	1	98.8189	0.000	1	98.8189	0.000	1	98.8189	0.000	1
542	474	838	5:SP3_SP-NON_SP3	N[5]	C[5,5]	Ga[5]	4:3:3:	3:3:3:3:	3:3:3:	C[5,5]-4:Ga[5]-3:C[6a]-3:	C[5,6a]-3:N[5]-3:C[5]-3:C[5]-3:	N[5]-3:Ga[5]-3:C[5]-3:	N[5](C[5,5]C[5,6a]C[5]2)(Ga[5]Ga[5]C[5])(C[6a]C[6a]2)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[6a]Ga[5])(C[5]C[5,6a]N)(C[5]C[5]H)	Ga[5](N[5]C[5,5]C[6a])(Ga[5]C[5]N[5])(C[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]2)(Ga[5]Ga[5]C[5])(C[6a]C[6a]2){1|N<2>,1|N<3>,2|C<4>,2|H<1>,6|C<3>}	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[6a]Ga[5])(C[5]C[5,6a]N)(C[5]C[5]H){1|Ga<3>,2|H<1>,5|C<3>}	Ga[5](N[5]C[5,5]C[6a])(Ga[5]C[5]N[5])(C[5]C[5]H){1|C<4>,2|H<1>,6|C<3>}	96.5503	0.000	1	96.5503	0.000	1	96.5503	0.000	1	96.5503	0.000	1	96.5503	0.000	1	96.5503	0.000	1
542	474	846	0:SP2_SP2_SP3	N[5]	C[5]	C[4]	3:4:3:	3:4:4:1:	4:3:2:	C[4]-3:C[5]-4:C[5]-3:	N[5]-3:C[5]-4:C-4:H-1:	C[4]-4:N[5]-3:N[4]-2:	N[5](C[4]C[4]N[4])(C[5]C[5]CH)(C[5]N[5]O)	C[5](N[5]C[4]C[5])(C[5]N[5]HH)(CCCH)(H)	C[4](C[4]C[4]CH)(N[5]C[5]2)(N[4]C[4])	N[5](C[4]C[4]N[4])(C[5]C[5]CH)(C[5]N[5]O){1|C<3>,2|C<4>,3|H<1>}	C[5](N[5]C[4]C[5])(C[5]N[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	C[4](C[4]C[4]CH)(N[5]C[5]2)(N[4]C[4]){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	122.3345	0.275	2	122.3345	0.076	2	121.3980	2.669	3	121.3980	2.669	3	122.7858	4.951	5	122.7858	4.951	5
542	474	846	0:SP2_SP2_SP3	N[5]	C[5]	C[4]	3:4:3:	3:4:4:1:	4:3:2:	C[4]-3:C[5]-4:C[5]-3:	N[5]-3:C[5]-4:C-4:H-1:	C[4]-4:N[5]-3:N[4]-2:	N[5](C[4]C[4]N[4])(C[5]C[5]CH)(C[5]S[5]S)	C[5](N[5]C[4]C[5])(C[5]S[5]HH)(CCCH)(H)	C[4](C[4]C[4]CH)(N[5]C[5]2)(N[4]C[4])	N[5](C[4]C[4]N[4])(C[5]C[5]CH)(C[5]S[5]S){2|C<4>,3|H<1>}	C[5](N[5]C[4]C[5])(C[5]S[5]HH)(CCCH)(H){1|C<4>,1|N<2>,1|S<1>}	C[4](C[4]C[4]CH)(N[5]C[5]2)(N[4]C[4]){1|C<3>,1|S<1>,1|S<2>,2|C<4>,2|H<1>}	119.5250	0.000	1	119.5250	0.000	1	121.3980	2.669	3	121.3980	2.669	3	122.7858	4.951	5	122.7858	4.951	5
542	474	846	0:SP2_SP2_SP3	N[5]	C[5]	C[4]	4:4:3:	3:4:1:1:	4:3:3:	C[5]-4:C[5]-4:C[4]-3:	N[5]-3:C[5]-4:H-1:H-1:	C[4]-4:C[4]-3:N[5]-3:	N[5](C[5]C[5]HH)2(C[4]C[4]2)	C[5](N[5]C[4]C[5])(C[5]C[5]HH)(H)2	C[4](C[4]C[4]CC)(C[4]C[4]Br)(N[5]C[5]2)	N[5](C[5]C[5]HH)2(C[4]C[4]2){1|Br<1>,1|C<4>,2|C<3>,4|H<1>}	C[5](N[5]C[4]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,4|H<1>}	C[4](C[4]C[4]CC)(C[4]C[4]Br)(N[5]C[5]2){1|C<3>,2|C<4>,4|H<1>}	124.8675	0.149	2	124.8675	0.022	2	124.8675	0.022	2	124.8675	0.022	2	122.7858	4.951	5	122.7858	4.951	5
542	474	846	5:SP3_SP2_SP3	N[5]	C[5]	C[4,5]	3:4:4:	4:3:1:1:	4:3:3:	C[4,5]-3:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[4,5,6]-4:C[4]-3:N[5]-3:	N[5](C[4,5]C[4,5,6]C[4])(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[4,5,6]C[6]H)(N[5]C[4,5]S)(H)2	C[4,5](C[4,5,6]C[4,6]C[5,6]H)(C[4]C[4,6]C[6a])(N[5]C[5]S)	N[5](C[4,5]C[4,5,6]C[4])(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6]C[4,5,6]C[6]H)(N[5]C[4,5]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	C[4,5](C[4,5,6]C[4,6]C[5,6]H)(C[4]C[4,6]C[6a])(N[5]C[5]S){2|C<3>,2|C<4>,4|H<1>}	104.2460	0.000	1	104.2460	0.000	1	104.2460	0.000	1	104.2460	0.000	1	104.2460	0.000	1	104.2460	0.000	1
542	474	849	0:SP2_SP3_SP3	N[5]	C[5]	P[6]	4:4:4:	3:4:1:1:	2:3:3:2:	P[6]-4:C[5]-4:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[6]-2:N[5]-3:N[5]-3:N[6]-2:	N[5](P[6]N[5]N[6]2)(C[5]C[5]HH)2	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2	P[6](N[6]P[6,6])(N[5]C[5]2)2(N[6]P[6])	N[5](P[6]N[5]N[6]2)(C[5]C[5]HH)2{2|C<4>,2|P<4>,4|H<1>}	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2{1|N<3>,2|N<2>,4|H<1>}	P[6](N[6]P[6,6])(N[5]C[5]2)2(N[6]P[6]){2|Cl<1>,1|N<2>,2|N<3>,4|C<4>,8|H<1>}	123.8620	3.502	2	123.3942	6.542	4	123.3942	6.542	4	123.3942	6.542	4	123.3942	6.542	4	123.3942	6.542	4
542	474	849	0:SP2_SP3_SP3	N[5]	C[5]	P[6]	4:4:4:	3:4:1:1:	2:3:3:2:	P[6]-4:C[5]-4:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[6]-2:N[5]-3:N[5]-3:N[6]-2:	N[5](P[6]N[5]N[6]2)(C[5]C[5]HH)2	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2	P[6](N[6]P[6,6])(N[5]C[5]2)2(N[6]P[6])	N[5](P[6]N[5]N[6]2)(C[5]C[5]HH)2{2|C<4>,2|P<4>,4|H<1>}	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2{1|N<3>,2|N<2>,4|H<1>}	P[6](N[6]P[6,6])(N[5]C[5]2)2(N[6]P[6]){2|N<2>,3|N<3>,4|C<4>,8|H<1>}	122.9265	2.548	2	123.3942	6.542	4	123.3942	6.542	4	123.3942	6.542	4	123.3942	6.542	4	123.3942	6.542	4
542	474	849	0:SP3_SP3_SP3	N[5,6]	C[5]	P[6]	6:4:4:	3:4:1:1:	3:3:3:4:	In[5,5,6,6]-6:P[6]-4:C[5]-4:	N[5,6]-3:C[5]-4:H-1:H-1:	N[5,6]-3:C[6,6a]-3:C[6a]-3:C-4:	N[5,6](In[5,5,6,6]N[5,6]O[5]2O[6]2)(P[6]C[6,6a]C[6a]C)(C[5]C[5]HH)	C[5](N[5,6]In[5,5,6,6]P[6])(C[5]N[5,6]HH)(H)2	P[6](N[5,6]In[5,5,6,6]C[5])(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(CC3)	N[5,6](In[5,5,6,6]N[5,6]O[5]2O[6]2)(P[6]C[6,6a]C[6a]C)(C[5]C[5]HH){1|C<4>,1|P<4>,2|H<1>,6|C<3>}	C[5](N[5,6]In[5,5,6,6]P[6])(C[5]N[5,6]HH)(H)2{1|C<4>,1|P<4>,2|C<3>,4|O<2>}	P[6](N[5,6]In[5,5,6,6]C[5])(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(CC3){1|C<4>,1|N<3>,4|C<3>,4|O<2>,5|H<1>}	125.4875	5.815	2	125.4875	33.809	2	125.4875	33.809	2	125.4875	33.809	2	125.4875	33.809	2	120.7198	5.449	73
542	474	849	0:SP3_SP3_SP3	N[5]	C[5]	P[6]	4:4:4:	3:4:1:1:	2:2:3:3:	P[6]-4:C[5]-4:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[6]-2:N[6]-2:N[5]-3:N[5]-3:	N[5](P[6]N[5]N[6]2)(C[5]C[5]HH)2	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2	P[6](N[6]P[6,6])2(N[5]C[5]2)2	N[5](P[6]N[5]N[6]2)(C[5]C[5]HH)2{2|C<4>,2|P<4>,4|H<1>}	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2{1|N<3>,2|N<2>,4|H<1>}	P[6](N[6]P[6,6])2(N[5]C[5]2)2{1|N<2>,2|N<3>,2|O<2>,4|C<4>,8|H<1>}	119.0493	1.051	8	119.0493	1.104	8	119.0493	1.104	8	119.0493	1.104	8	120.5855	4.454	71	120.7198	5.449	73
542	474	849	0:SP3_SP3_SP3	N[5]	C[5]	P[6]	4:4:4:	3:4:1:1:	2:3:2:1:	P[6]-4:C[5]-4:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[6]-2:N[5]-3:N[6]-2:Cl-1:	N[5](P[6]N[6]2Cl)(C[5]C[5]HH)2	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2	P[6](N[6]P[5,6])(N[5]C[5]2)(N[6]P[6])(Cl)	N[5](P[6]N[6]2Cl)(C[5]C[5]HH)2{2|P<4>,4|H<1>}	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2{1|Cl<1>,2|N<2>,4|H<1>}	P[6](N[6]P[5,6])(N[5]C[5]2)(N[6]P[6])(Cl){2|Cl<1>,1|N<2>,2|C<4>,2|O<2>,4|H<1>}	121.7025	2.377	2	121.3770	2.055	4	120.7921	1.191	12	120.7921	1.191	12	120.5855	4.454	71	120.7198	5.449	73
542	474	849	0:SP3_SP3_SP3	N[5]	C[5]	P[6]	4:4:4:	3:4:1:1:	2:3:2:1:	P[6]-4:C[5]-4:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[6]-2:N[5]-3:N[6]-2:Cl-1:	N[5](P[6]N[6]2Cl)(C[5]C[5]HH)2	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2	P[6](N[6]P[5,6])(N[5]C[5]2)(N[6]P[6])(Cl)	N[5](P[6]N[6]2Cl)(C[5]C[5]HH)2{2|P<4>,4|H<1>}	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2{1|Cl<1>,2|N<2>,4|H<1>}	P[6](N[6]P[5,6])(N[5]C[5]2)(N[6]P[6])(Cl){2|Cl<1>,1|O<2>,2|C<4>,2|N<2>,4|H<1>}	121.0515	0.306	2	121.3770	2.055	4	120.7921	1.191	12	120.7921	1.191	12	120.5855	4.454	71	120.7198	5.449	73
542	474	849	0:SP3_SP3_SP3	N[5]	C[5]	P[6]	4:4:4:	3:4:1:1:	2:3:2:1:	P[6]-4:C[5]-4:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[6]-2:N[5]-3:N[6]-2:Cl-1:	N[5](P[6]N[6]2Cl)(C[5]C[5]HH)2	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2	P[6](N[6]P[6,6])(N[5]C[5]2)(N[6]P[6])(Cl)	N[5](P[6]N[6]2Cl)(C[5]C[5]HH)2{2|P<4>,4|H<1>}	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2{1|Cl<1>,2|N<2>,4|H<1>}	P[6](N[6]P[6,6])(N[5]C[5]2)(N[6]P[6])(Cl){2|Cl<1>,1|N<2>,1|N<3>,1|O<2>,2|C<4>,4|H<1>}	121.2915	0.385	2	120.4996	0.697	8	120.7921	1.191	12	120.7921	1.191	12	120.5855	4.454	71	120.7198	5.449	73
542	474	849	0:SP3_SP3_SP3	N[5]	C[5]	P[6]	4:4:4:	3:4:1:1:	2:3:2:1:	P[6]-4:C[5]-4:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[6]-2:N[5]-3:N[6]-2:Cl-1:	N[5](P[6]N[6]2Cl)(C[5]C[5]HH)2	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2	P[6](N[6]P[6,6])(N[5]C[5]2)(N[6]P[6])(Cl)	N[5](P[6]N[6]2Cl)(C[5]C[5]HH)2{2|P<4>,4|H<1>}	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2{1|Cl<1>,2|N<2>,4|H<1>}	P[6](N[6]P[6,6])(N[5]C[5]2)(N[6]P[6])(Cl){2|Cl<1>,1|N<3>,2|C<4>,2|N<2>,4|H<1>}	120.7270	0.052	2	120.4996	0.697	8	120.7921	1.191	12	120.7921	1.191	12	120.5855	4.454	71	120.7198	5.449	73
542	474	849	0:SP3_SP3_SP3	N[5]	C[5]	P[6]	4:4:4:	3:4:1:1:	2:3:2:1:	P[6]-4:C[5]-4:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[6]-2:N[5]-3:N[6]-2:Cl-1:	N[5](P[6]N[6]2Cl)(C[5]C[5]HH)2	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2	P[6](N[6]P[6,6])(N[5]C[5]2)(N[6]P[6])(Cl)	N[5](P[6]N[6]2Cl)(C[5]C[5]HH)2{2|P<4>,4|H<1>}	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2{1|Cl<1>,2|N<2>,4|H<1>}	P[6](N[6]P[6,6])(N[5]C[5]2)(N[6]P[6])(Cl){2|Cl<1>,1|O<2>,2|C<4>,2|N<2>,4|H<1>}	119.9900	0.882	4	120.4996	0.697	8	120.7921	1.191	12	120.7921	1.191	12	120.5855	4.454	71	120.7198	5.449	73
542	474	849	0:SP3_SP3_SP3	N[5]	C[5]	P[6]	4:4:4:	3:4:1:1:	2:3:3:2:	P[6]-4:C[5]-4:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[6]-2:N[5]-3:N[5]-3:N[6]-2:	N[5](P[6]N[5]N[6]2)(C[5]C[5]HH)2	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2	P[6](N[6]P[6,6])(N[5]C[5]2)2(N[6]P[6])	N[5](P[6]N[5]N[6]2)(C[5]C[5]HH)2{2|C<4>,2|P<4>,4|H<1>}	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2{1|N<3>,2|N<2>,4|H<1>}	P[6](N[6]P[6,6])(N[5]C[5]2)2(N[6]P[6]){1|N<2>,1|O<2>,3|N<3>,4|C<4>,8|H<1>}	120.9471	2.285	24	120.7382	5.441	40	120.7382	5.441	40	120.7382	5.441	40	120.5855	4.454	71	120.7198	5.449	73
542	474	849	0:SP3_SP3_SP3	N[5]	C[5]	P[6]	4:4:4:	3:4:1:1:	2:3:3:2:	P[6]-4:C[5]-4:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[6]-2:N[5]-3:N[5]-3:N[6]-2:	N[5](P[6]N[5]N[6]2)(C[5]C[5]HH)2	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2	P[6](N[6]P[6,6])(N[5]C[5]2)2(N[6]P[6])	N[5](P[6]N[5]N[6]2)(C[5]C[5]HH)2{2|C<4>,2|P<4>,4|H<1>}	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2{1|N<3>,2|N<2>,4|H<1>}	P[6](N[6]P[6,6])(N[5]C[5]2)2(N[6]P[6]){2|Cl<1>,1|N<2>,2|N<3>,4|C<4>,8|H<1>}	119.5850	1.102	2	120.7382	5.441	40	120.7382	5.441	40	120.7382	5.441	40	120.5855	4.454	71	120.7198	5.449	73
542	474	849	0:SP3_SP3_SP3	N[5]	C[5]	P[6]	4:4:4:	3:4:1:1:	2:3:3:2:	P[6]-4:C[5]-4:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[6]-2:N[5]-3:N[5]-3:N[6]-2:	N[5](P[6]N[5]N[6]2)(C[5]C[5]HH)2	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2	P[6](N[6]P[6,6])(N[5]C[5]2)2(N[6]P[6])	N[5](P[6]N[5]N[6]2)(C[5]C[5]HH)2{2|C<4>,2|P<4>,4|H<1>}	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2{1|N<3>,2|N<2>,4|H<1>}	P[6](N[6]P[6,6])(N[5]C[5]2)2(N[6]P[6]){2|N<2>,3|N<3>,4|C<4>,8|H<1>}	120.5447	2.582	14	120.7382	5.441	40	120.7382	5.441	40	120.7382	5.441	40	120.5855	4.454	71	120.7198	5.449	73
542	474	849	0:SP3_SP3_SP3	N[5]	C[5]	P[6]	4:4:4:	3:4:1:1:	3:2:2:1:	P[6]-4:C[5]-4:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:N[6]-2:N[6]-2:Cl-1:	N[5](P[6]N[6]2Cl)(C[5]C[5]HH)2	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2	P[6](N[5]C[5]2)(N[6]P[6])2(Cl)	N[5](P[6]N[6]2Cl)(C[5]C[5]HH)2{2|P<4>,4|H<1>}	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2{1|Cl<1>,2|N<2>,4|H<1>}	P[6](N[5]C[5]2)(N[6]P[6])2(Cl){1|N<2>,2|C<4>,4|H<1>,4|O<2>}	119.4760	0.000	1	119.4760	0.000	1	119.4760	0.000	1	119.4760	0.000	1	120.5855	4.454	71	120.7198	5.449	73
542	474	849	0:SP3_SP3_SP3	N[5]	C[5]	P[6]	4:4:4:	3:4:1:1:	3:2:2:2:	C[5]-4:C[5]-4:P[6]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:N[6]-2:N[6]-2:O-2:	N[5](C[5]C[5]HH)2(P[6]N[6]2O)	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2	P[6](N[5]C[5]2)(N[6]P[6])2(OC)	N[5](C[5]C[5]HH)2(P[6]N[6]2O){2|P<4>,4|H<1>}	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2{1|O<2>,2|N<2>,4|H<1>}	P[6](N[5]C[5]2)(N[6]P[6])2(OC){2|Cl<1>,1|N<2>,2|C<4>,2|O<2>,4|H<1>}	123.3330	3.173	2	123.3330	10.071	2	123.3330	10.071	2	123.3330	10.071	2	120.5855	4.454	71	120.7198	5.449	73
542	474	849	0:SP3_SP3_SP3	N[5]	C[5]	P[6]	4:4:4:	3:4:1:1:	3:3:2:2:	P[6]-4:C[5]-4:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:N[5]-3:N[6]-2:N[6]-2:	N[5](P[6]N[5]N[6]2)(C[5]C[5]HH)2	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2	P[6](N[5]C[5]2)2(N[6]P[6])2	N[5](P[6]N[5]N[6]2)(C[5]C[5]HH)2{2|C<4>,2|P<4>,4|H<1>}	C[5](N[5]C[5]P[6])(C[5]C[5]HH)(H)2{1|N<3>,2|N<2>,4|H<1>}	P[6](N[5]C[5]2)2(N[6]P[6])2{1|N<2>,4|C<4>,4|N<3>,8|H<1>}	120.5007	2.137	8	120.5007	4.565	8	120.5007	4.565	8	120.5007	4.565	8	120.5855	4.454	71	120.7198	5.449	73
542	474	852	5:SP2_SP3_SP3	N[5,5]	C[5,5]	P[3,5,5]	3:4:3:	3:4:3:1:	3:3:3:	P[3,5,5]-3:C[5,5]-4:C[6a]-3:	N[5,5]-3:C[3,5,5]-4:C-3:H-1:	P[3,3,5]-3:P[3,3,5]-3:N[5,5]-3:	N[5,5](P[3,5,5]P[3,3,5]2)(C[5,5]C[3,5,5]CH)(C[6a]C[6a]2)	C[5,5](N[5,5]P[3,5,5]C[6a])(C[3,5,5]P[3,3,5]2O)(CHN)(H)	P[3,5,5](P[3,3,5]C[3,5,5]P[3,3,5])2(N[5,5]C[5,5]C[6a])	N[5,5](P[3,5,5]P[3,3,5]2)(C[5,5]C[3,5,5]CH)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|C<4>}	C[5,5](N[5,5]P[3,5,5]C[6a])(C[3,5,5]P[3,3,5]2O)(CHN)(H){2|C<3>}	P[3,5,5](P[3,3,5]C[3,5,5]P[3,3,5])2(N[5,5]C[5,5]C[6a]){1|H<1>,1|O<2>,3|C<3>}	115.7910	0.000	1	115.7910	0.000	1	115.7910	0.000	1	115.7910	0.000	1	115.7910	0.000	1	115.7910	0.000	1
542	474	856	6:SP2_SP3_SP3	N[5,6]	C[5,6]	N[6]	4:3:3:	3:4:3:1:	3:4:1:	C[5,6]-4:C[5]-3:N[6]-3:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	N[5,6]-3:C[6]-4:H-1:	N[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]N)(N[6]C[6]H)	C[5,6](N[5,6]C[5]N[6])(C[5]O[5]HH)(C[6]C[6]H)(H)	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]CH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]N)(N[6]C[6]H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](N[5,6]C[5]N[6])(C[5]O[5]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,2|H<1>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]CH)(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>}	121.9730	0.000	1	121.9730	0.000	1	121.9730	0.000	1	121.9730	0.000	1	121.9730	0.000	1	121.9730	0.000	1
542	474	856	6:SP3_SP2_SP3	N[5,6]	C[5,6]	N[6]	4:3:3:	3:4:3:1:	3:4:3:	C[5,6]-4:C[5]-3:N[6]-3:	N[5,6]-3:C[5]-4:C[6]-3:H-1:	N[5,6]-3:C[6]-4:C-3:	N[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]O)(N[6]C[6]C)	C[5,6](N[5,6]C[5]N[6])(C[5]N[5]HO)(C[6]C[6]H)(H)	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]CH)(COO)	N[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]O)(N[6]C[6]C){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5,6](N[5,6]C[5]N[6])(C[5]N[5]HO)(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]CH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	115.8860	0.000	1	115.8860	0.000	1	115.8860	0.000	1	115.8860	0.000	1	115.8860	0.000	1	115.8860	0.000	1
542	474	856	6:SP3_SP3_SP3	N[5,6]	C[5,6]	N[6]	4:3:3:	3:4:3:3:	3:4:4:	C[5,6]-4:C[5]-3:N[6]-3:	N[5,6]-3:C[6]-4:C[5]-3:C[6]-3:	N[5,6]-3:C[6]-4:C-4:	N[5,6](C[5,6]C[5]C[6]2)(C[5]N[5]N)(N[6]C[6]C)	C[5,6](N[5,6]C[5]N[6])(C[6]C[6]2H)(C[5]N[5]O)(C[6]C[6]H)	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)	N[5,6](C[5,6]C[5]C[6]2)(C[5]N[5]N)(N[6]C[6]C){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5,6](N[5,6]C[5]N[6])(C[6]C[6]2H)(C[5]N[5]O)(C[6]C[6]H){1|C<3>,1|N<2>,1|N<3>,3|C<4>,4|H<1>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	110.6570	0.000	1	110.6570	0.000	1	110.6570	0.000	1	110.6570	0.000	1	110.6570	0.000	1	110.6570	0.000	1
542	474	863	0:SP2_SP2_SP3	N[5]	C[5,5]	O	4:3:1:	4:4:3:1:	3:	C[5,5]-4:C[5]-3:O-1:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5])(O)	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]HH)(N[5]C[5]O)(H)	O(N[5]C[5,5]C[5])	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5])(O){1|C<4>,1|N<2>,3|C<3>,4|H<1>}	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]HH)(N[5]C[5]O)(H){1|C<3>,1|C<4>,2|H<1>}	O(N[5]C[5,5]C[5])	118.0470	0.000	1	118.0470	0.000	1	118.0470	0.000	1	118.0470	0.000	1	118.0360	0.000	2	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5,5]	O	4:3:1:	4:4:3:3:	3:	C[5,5]-4:C[5]-3:O-1:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	N[5]-3:	N[5](C[5,5]C[5]3)(C[5]C[5]H)(O)	C[5,5](C[5]C[5]HH)2(C[5]O[5]O)(N[5]C[5]O)	O(N[5]C[5,5]C[5])	N[5](C[5,5]C[5]3)(C[5]C[5]H)(O){1|C<4>,1|O<1>,1|O<2>,6|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]O[5]O)(N[5]C[5]O){5|H<1>}	O(N[5]C[5,5]C[5])	118.0250	0.000	1	118.0250	0.000	1	118.0250	0.000	1	118.0250	0.000	1	118.0360	0.000	2	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5,6]	O	3:4:1:	3:2:4:4:	3:	C[5,6a]-3:C[5,6]-4:O-1:	N[5]-3:N[5]-2:C[6]-4:C[6]-4:	N[5]-3:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(O)	C[5,6](N[5]C[5,6a]O)(N[5]C[5,6a])(C[6]C[6]HH)2	O(N[5]C[5,6a]C[5,6])	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(O){2|C<3>,2|C<4>,5|H<1>}	C[5,6](N[5]C[5,6a]O)(N[5]C[5,6a])(C[6]C[6]HH)2{1|C<4>,2|C<3>,4|H<1>}	O(N[5]C[5,6a]C[5,6])	122.2700	0.000	1	122.2700	0.000	1	122.2700	0.000	1	122.2700	0.000	1	120.3097	2.454	15	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5,6]	O	4:3:1:	2:3:4:3:	3:	C[5,6]-4:C[5]-3:O-1:	O[5,6]-2:C[6a]-3:C[6]-4:N[5]-3:	N[5]-3:	N[5](C[5,6]O[5,6]C[6a]C[6])(C[5]C[5,6]C)(O)	C[5,6](O[5,6]C[5,6])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]O)	O(N[5]C[5,6]C[5])	N[5](C[5,6]O[5,6]C[6a]C[6])(C[5]C[5,6]C)(O){2|C<4>,2|H<1>,3|C<3>}	C[5,6](O[5,6]C[5,6])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]O){2|C<4>,3|H<1>,4|C<3>}	O(N[5]C[5,6]C[5])	120.6460	0.192	2	120.6460	0.037	2	120.6460	0.037	2	120.6460	0.037	2	120.3097	2.454	15	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5,6]	O	4:3:1:	4:3:2:2:	3:	C[5,6]-4:C[5]-3:O-1:	C[6]-4:N[5]-3:O[5]-2:O[6]-2:	N[5]-3:	N[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]C)(O)	C[5,6](C[6]C[6]HH)(N[5]C[5]O)(O[5]C[5])(O[6]C[6])	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]C)(O){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[6]C[6]HH)(N[5]C[5]O)(O[5]C[5])(O[6]C[6]){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	O(N[5]C[5,6]C[5])	119.7265	0.042	2	119.7265	0.002	2	119.7265	0.002	2	119.7265	0.002	2	120.3097	2.454	15	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5,6]	O	4:3:1:	4:3:3:3:	3:	C[5,6]-4:C[5]-3:O-1:	C[5]-4:C[6]-3:C[6]-3:N[5]-3:	N[5]-3:	N[5](C[5,6]C[5]C[6]2)(C[5]C[6a]C[5])(O)	C[5,6](C[5]C[5]HH)(C[6]C[6]H)2(N[5]C[5]O)	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[5]C[6]2)(C[5]C[6a]C[5])(O){5|C<3>,5|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]H)2(N[5]C[5]O){3|C<3>,3|H<1>}	O(N[5]C[5,6]C[5])	116.8430	0.000	1	116.8430	0.000	1	116.8430	0.000	1	116.8430	0.000	1	120.3097	2.454	15	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5,6]	O	4:3:1:	4:4:3:2:	3:	C[5,6]-4:C[5]-3:O-1:	C[5]-4:C[6]-4:N[5]-3:O[6]-2:	N[5]-3:	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]C)(O)	C[5,6](C[5]C[6a]2C[5])(C[6]C[6]HH)(N[5]C[5]O)(O[6]C[6])	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]C)(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5,6](C[5]C[6a]2C[5])(C[6]C[6]HH)(N[5]C[5]O)(O[6]C[6]){1|O<2>,2|O<1>,3|C<4>,4|C<3>}	O(N[5]C[5,6]C[5])	118.8990	0.000	1	118.8990	0.000	1	118.8990	0.000	1	120.0440	3.158	4	120.3097	2.454	15	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5,6]	O	4:3:1:	4:4:3:2:	3:	C[5,6]-4:C[5]-3:O-1:	C[6]-4:C[6]-4:N[5]-3:N[5]-2:	N[5]-3:	N[5](C[5,6]C[6]2N[5])(C[5]N[5a]C[5])(O)	C[5,6](C[6]C[6]HH)2(N[5]C[5]O)(N[5]C[5])	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[6]2N[5])(C[5]N[5a]C[5])(O){1|N<2>,2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(N[5]C[5]O)(N[5]C[5]){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	O(N[5]C[5,6]C[5])	122.6910	0.000	1	122.6910	0.000	1	122.6910	0.000	1	120.0440	3.158	4	120.3097	2.454	15	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5,6]	O	4:3:1:	4:4:3:2:	3:	C[5,6]-4:C[5]-3:O-1:	C[6]-4:C[6]-4:N[5]-3:O[5]-2:	N[5]-3:	N[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(O)	C[5,6](C[6]C[6]CH)(C[6]C[6]HH)(N[5]C[5]O)(O[5]C[5])	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(O){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[6]C[6]CH)(C[6]C[6]HH)(N[5]C[5]O)(O[5]C[5]){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(N[5]C[5,6]C[5])	119.1760	0.000	1	119.1760	0.000	1	119.2930	0.027	2	120.0440	3.158	4	120.3097	2.454	15	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5,6]	O	4:3:1:	4:4:3:2:	3:	C[5,6]-4:C[5]-3:O-1:	C[6]-4:C[6]-4:N[5]-3:O[5]-2:	N[5]-3:	N[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(O)	C[5,6](C[6]C[6]HH)2(N[5]C[5]O)(O[5]C[5])	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(O){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[6]C[6]HH)2(N[5]C[5]O)(O[5]C[5]){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(N[5]C[5,6]C[5])	119.4100	0.000	1	119.4100	0.000	1	119.2930	0.027	2	120.0440	3.158	4	120.3097	2.454	15	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5,6]	O	4:3:1:	4:4:4:3:	3:	C[5,6]-4:C[5]-3:O-1:	C[5]-4:C[6]-4:C[6]-4:N[5]-3:	N[5]-3:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]C)(O)	C[5,6](C[5]C[6a]2C[5])(C[6]C[6]HH)2(N[5]C[5]O)	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]C)(O){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C[5,6](C[5]C[6a]2C[5])(C[6]C[6]HH)2(N[5]C[5]O){2|C<4>,2|H<1>,2|O<1>,4|C<3>}	O(N[5]C[5,6]C[5])	118.8820	0.000	1	118.8820	0.000	1	118.8820	0.000	1	118.8820	0.000	1	120.3097	2.454	15	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5,6]	O	4:4:1:	3:4:4:4:	3:	C[5,6]-4:C[5,6]-4:O-1:	N[5]-3:C[5]-4:C[6]-4:C[6]-4:	N[5]-3:	N[5](C[5,6]C[5]C[6]2)2(O)	C[5,6](N[5]C[5,6]O)(C[5]C[5]CH)(C[6]C[6]HH)2	O(N[5]C[5,6]2)	N[5](C[5,6]C[5]C[6]2)2(O){10|H<1>,2|C<2>,4|C<4>}	C[5,6](N[5]C[5,6]O)(C[5]C[5]CH)(C[6]C[6]HH)2{1|C<2>,3|C<4>,5|H<1>}	O(N[5]C[5,6]2)	121.3475	0.534	2	121.2540	0.169	3	121.4325	0.240	4	121.4325	0.240	4	120.3097	2.454	15	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5,6]	O	4:4:1:	3:4:4:4:	3:	C[5,6]-4:C[5,6]-4:O-1:	N[5]-3:C[5]-4:C[6]-4:C[6]-4:	N[5]-3:	N[5](C[5,6]C[5]C[6]2)2(O)	C[5,6](N[5]C[5,6]O)(C[5]C[5]CH)(C[6]C[6]HH)2	O(N[5]C[5,6]2)	N[5](C[5,6]C[5]C[6]2)2(O){11|H<1>,1|C<3>,4|C<4>}	C[5,6](N[5]C[5,6]O)(C[5]C[5]CH)(C[6]C[6]HH)2{3|C<4>,6|H<1>}	O(N[5]C[5,6]2)	121.0670	0.000	1	121.2540	0.169	3	121.4325	0.240	4	121.4325	0.240	4	120.3097	2.454	15	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5,6]	O	4:4:1:	3:4:4:4:	3:	C[5,6]-4:C[5,6]-4:O-1:	N[5]-3:C[5]-4:C[6]-4:C[6]-4:	N[5]-3:	N[5](C[5,6]C[5]C[6]2)2(O)	C[5,6](N[5]C[5,6]O)(C[5]C[5]HH)(C[6]C[6]HH)2	O(N[5]C[5,6]2)	N[5](C[5,6]C[5]C[6]2)2(O){11|H<1>,1|C<3>,4|C<4>}	C[5,6](N[5]C[5,6]O)(C[5]C[5]HH)(C[6]C[6]HH)2{1|C<3>,3|C<4>,5|H<1>}	O(N[5]C[5,6]2)	121.9680	0.000	1	121.9680	0.000	1	121.4325	0.240	4	121.4325	0.240	4	120.3097	2.454	15	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	3:2:4:1:	3:	C[5]-3:C[5]-4:O-1:	N[5]-3:O[5]-2:C-4:H-1:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]O[5]CH)(O)	C[5](N[5]C[5]O)(O[5]C[5])(CH3)(H)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]O[5]CH)(O){1|O<1>,2|C<3>}	C[5](N[5]C[5]O)(O[5]C[5])(CH3)(H){1|C<3>,1|O<1>}	O(N[5]C[5]2)	117.9965	0.361	2	117.9965	0.131	2	117.9965	0.131	2	117.9965	0.131	2	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	3:2:4:4:	3:	C[5]-3:C[5]-4:O-1:	N[5]-3:N[5]-2:C-4:C-4:	N[5]-3:	N[5](C[5]C[5a]C[5])(C[5]N[5]CC)(O)	C[5](N[5]C[5]O)(N[5]C[5])(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5a]C[5])(C[5]N[5]CC)(O){3|C<3>}	C[5](N[5]C[5]O)(N[5]C[5])(CH3)2{2|C<3>}	O(N[5]C[5]2)	120.7020	0.000	1	120.7020	0.000	1	120.7020	0.000	1	120.7020	0.000	1	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	3:3:4:2:	3:	C[5]-3:C[5]-4:O-1:	C[5]-3:N[5]-3:C-4:C-2:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]C[5]CC)(O)	C[5](C[5]C[5]N)(N[5]C[5]O)(CC[6a]HH)(CN)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]C[5]CC)(O){1|N<2>,3|C<3>}	C[5](C[5]C[5]N)(N[5]C[5]O)(CC[6a]HH)(CN){2|C<3>}	O(N[5]C[5]2)	118.1720	0.000	1	118.1720	0.000	1	118.1720	0.000	1	118.1720	0.000	1	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	3:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]C)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]N[5]C)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	121.8810	0.000	1	121.8810	0.000	1	121.8810	0.000	1	119.7870	8.770	2	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	3:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	N[5]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]N[5]CC)(O)	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]N[5]CC)(O){1|C<4>,1|O<1>,2|C<3>}	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3){1|C<3>,1|O<1>}	O(N[5]C[5]2)	117.6930	0.000	1	117.6930	0.000	1	117.6930	0.000	1	119.7870	8.770	2	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:1:1:	3:	C[5,6]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]O)(H)2	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]O)(H)2{1|C<4>,1|H<1>,3|C<3>}	O(N[5]C[5,6]C[5])	118.4550	0.000	1	118.4550	0.000	1	118.4550	0.000	1	120.4576	5.652	5	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:1:1:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-1:C-1:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(C)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<1>,2|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(C)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	121.9845	1.148	2	122.1190	0.713	3	122.1190	0.713	3	120.4576	5.652	5	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:1:1:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-1:C-1:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(C)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(C)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	122.3880	0.000	1	122.1190	0.713	3	122.1190	0.713	3	120.4576	5.652	5	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:1:1:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(O)	C[5](C[5]C[5]CH)(N[5]C[5]O)(H)2	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]O)(H)2{1|C<3>,2|H<1>}	O(N[5]C[5]2)	117.4760	0.000	1	117.4760	0.000	1	117.4760	0.000	1	120.4576	5.652	5	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:3:1:	3:	C[5]-3:C[5]-4:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	N[5]-3:	N[5](C[5]C[5,6]C[6a])(C[5]C[5,6]CH)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]O)(COO)(H)	O(N[5]C[5]2)	N[5](C[5]C[5,6]C[6a])(C[5]C[5,6]CH)(O){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]O)(COO)(H){1|C<3>,2|C<4>,3|H<1>}	O(N[5]C[5]2)	118.6270	0.000	1	118.6270	0.000	1	118.6270	0.000	1	118.6682	0.106	5	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:3:1:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CCC)(H)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CCC)(H){1|C<3>,2|C<4>}	O(N[5]C[5]2)	118.2750	0.000	1	118.2750	0.000	1	118.6785	0.141	4	118.6682	0.106	5	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:3:1:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]C)(H)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]C)(H){1|C<3>,2|C<4>}	O(N[5]C[5]2)	118.5230	0.000	1	118.5230	0.000	1	118.6785	0.141	4	118.6682	0.106	5	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:3:1:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]N)(H)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]N)(H){1|C<3>,2|C<4>}	O(N[5]C[5]2)	118.9580	0.281	2	118.9580	0.079	2	118.6785	0.141	4	118.6682	0.106	5	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:3:2:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-3:O-2:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]O)(OH)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(O){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]O)(OH){1|C<3>,2|C<4>}	O(N[5]C[5]2)	116.6560	0.000	1	116.6560	0.000	1	116.6560	0.000	1	116.6560	0.000	1	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:1:	3:	C[5,6]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]O)(CBrHH)(H)	O(N[5]C[5,6]C[5])	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(O){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]O)(CBrHH)(H){1|H<1>,2|C<4>}	O(N[5]C[5,6]C[5])	118.8570	0.000	1	118.8570	0.000	1	118.8570	0.000	1	118.8040	0.006	2	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:1:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CHHS)(H)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CHHS)(H){1|C<3>,2|C<4>}	O(N[5]C[5]2)	118.7510	0.000	1	118.7510	0.000	1	118.7510	0.000	1	118.8040	0.006	2	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:3:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<3>,1|O<1>}	O(N[5]C[5]2)	123.6760	0.000	1	123.4115	0.140	2	122.3167	1.685	4	122.3167	1.685	4	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:3:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-3:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|O<2>,2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<3>,1|O<2>}	O(N[5]C[5]2)	123.1470	0.000	1	123.4115	0.140	2	122.3167	1.685	4	122.3167	1.685	4	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:3:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<3>,1|O<1>}	O(N[5]C[5]2)	120.9770	0.000	1	121.2220	0.120	2	122.3167	1.685	4	122.3167	1.685	4	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:3:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-3:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<3>}	O(N[5]C[5]2)	121.4670	0.000	1	121.2220	0.120	2	122.3167	1.685	4	122.3167	1.685	4	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<2>}	O(N[5]C[5]2)	122.8272	0.819	5	122.9998	0.504	41	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|Gd<15>,1|O<2>,2|C<4>,2|N<3>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Gd<15>,1|C<3>,1|O<2>}	O(N[5]C[5]2)	122.7480	0.000	1	122.9998	0.504	41	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|H<1>,1|N<3>,1|O<1>,3|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<4>,1|O<1>}	O(N[5]C[5]2)	122.0213	0.450	6	122.9998	0.504	41	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|N<3>,1|O<2>,1|S<2>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<2>}	O(N[5]C[5]2)	123.2085	0.124	2	122.9998	0.504	41	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<4>,2|N<3>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	123.3111	0.485	18	122.9998	0.504	41	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|O<2>,2|C<4>,2|N<3>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<2>}	O(N[5]C[5]2)	123.2117	0.735	8	122.9998	0.504	41	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]N[5])(C[5]C[5]CC)(O){1|Tb<15>,1|O<2>,2|C<4>,2|N<3>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Tb<15>,1|C<3>,1|O<2>}	O(N[5]C[5]2)	122.2700	0.000	1	122.9998	0.504	41	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<2>,1|O<1>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	121.4260	0.313	2	121.5748	0.499	57	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	121.5097	0.223	8	121.5748	0.499	57	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<2>}	O(N[5]C[5]2)	122.3070	0.279	2	121.5748	0.499	57	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|C<3>,1|O<1>,1|S<2>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	121.7897	0.564	12	121.5748	0.499	57	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|N<2>,1|N<3>,1|O<1>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	121.0068	0.819	14	121.5748	0.499	57	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	121.8452	0.402	14	121.5748	0.499	57	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<4>,2|N<2>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	121.2480	0.354	4	121.5748	0.499	57	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5a]N[5])(C[5]C[5]CC)(O){2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>}	O(N[5]C[5]2)	123.8210	0.000	1	121.5748	0.499	57	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	122.4129	0.541	19	122.2790	1.475	81	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<2>}	O(N[5]C[5]2)	121.7027	0.166	3	122.2790	1.475	81	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	123.3350	0.000	1	122.2790	1.475	81	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|Co<6>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Co<6>,1|C<3>}	O(N[5]C[5]2)	122.9510	0.000	1	122.2790	1.475	81	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|Mn<6>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Mn<6>,1|C<3>}	O(N[5]C[5]2)	122.7170	0.000	1	122.2790	1.475	81	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|Ni<5>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Ni<5>,1|C<3>}	O(N[5]C[5]2)	123.5570	0.000	1	122.2790	1.475	81	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|Ni<6>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Ni<6>,1|C<3>}	O(N[5]C[5]2)	123.7391	0.804	7	122.2790	1.475	81	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	121.4427	1.112	35	122.2790	1.475	81	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|O<2>,2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<2>}	O(N[5]C[5]2)	122.2250	0.000	1	122.2790	1.475	81	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|Pd<4>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Pd<4>,1|C<3>}	O(N[5]C[5]2)	122.7405	0.991	2	122.2790	1.475	81	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|Pt<4>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Pt<4>,1|C<3>}	O(N[5]C[5]2)	122.8110	0.000	1	122.2790	1.475	81	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|Zn<5>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Zn<5>,1|C<3>}	O(N[5]C[5]2)	123.8657	0.216	8	122.2790	1.475	81	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|Zn<6>,1|C<3>,1|N<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Zn<6>,1|C<3>}	O(N[5]C[5]2)	122.9710	0.000	1	122.2790	1.475	81	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6a]C[5])(C[5]C[5]CC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5])(C[5]C[5]CC)(O){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2{1|C<3>,2|H<1>}	O(N[5]C[5]2)	118.9240	0.000	1	118.9240	0.000	1	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<2>,1|O<1>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	122.1107	0.464	7	121.3053	1.321	203	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>}	O(N[5]C[5]2)	124.2380	0.000	2	121.3053	1.321	203	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|C<4>,1|O<1>,3|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	120.5260	0.000	1	121.3053	1.321	203	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|Co<5>,2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Co<5>,1|C<3>}	O(N[5]C[5]2)	123.5910	1.373	2	121.3053	1.321	203	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|Cr<6>,2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Cr<6>,1|C<3>}	O(N[5]C[5]2)	122.5231	0.277	8	121.3053	1.321	203	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|Cu<4>,2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Cu<4>,1|C<3>}	O(N[5]C[5]2)	124.2280	0.000	1	121.3053	1.321	203	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<1>,2|C<3>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	122.3300	0.000	1	121.3053	1.321	203	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	121.0742	1.008	169	121.3053	1.321	203	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<4>,2|N<2>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	120.9560	1.169	4	121.3053	1.321	203	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<2>,2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<2>}	O(N[5]C[5]2)	121.9155	0.311	4	121.3053	1.321	203	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>}	O(N[5]C[5]2)	123.5640	0.858	4	121.3053	1.321	203	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	3:4:1:	4:3:4:4:	3:	C[5]-3:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]N[5a]N[5])(C[5]C[5]CC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]N[5a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|N<3>,1|O<1>}	O(N[5]C[5]2)	122.6380	0.023	2	122.6380	0.001	2	121.7312	1.487	385	121.7312	1.487	385	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:2:1:	3:2:4:4:	3:	C[5]-4:N[5]-2:O-1:	N[5]-3:N[5]-2:C-4:C-4:	N[5]-3:	N[5](C[5]N[5]CC)(N[5]C[5])(O)	C[5](N[5]N[5]O)(N[5]C[5])(CH3)2	O(N[5]C[5]N[5])	N[5](C[5]N[5]CC)(N[5]C[5])(O){1|O<1>}	C[5](N[5]N[5]O)(N[5]C[5])(CH3)2{1|O<1>}	O(N[5]C[5]N[5])	120.4010	0.000	1	120.4010	0.000	1	120.4010	0.000	1	120.4010	0.000	1	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	3:3:2:4:	3:	C[5]-4:C[5]-3:O-1:	C[6a]-3:N[5]-3:O[5]-2:C-4:	N[5]-3:	N[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]O)(O[5]C[5])(CCHH)	O(N[5]C[5]2)	N[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(O){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)(O[5]C[5])(CCHH){1|C<4>,2|H<1>,3|C<3>}	O(N[5]C[5]2)	119.3340	0.000	1	119.3340	0.000	1	119.3340	0.000	1	119.3340	0.000	1	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	3:3:3:1:	3:	C[5]-4:C[5]-3:O-1:	C[6a]-3:N[5]-3:N[5]-3:H-1:	N[5]-3:	N[5](C[5]C[6a]N[5]H)(C[5]C[5]N)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]H)(N[5]C[5]O)(H)	O(N[5]C[5]2)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]N)(O){1|H<1>,1|N<2>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]H)(N[5]C[5]O)(H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	O(N[5]C[5]2)	121.7220	0.000	1	121.7220	0.000	1	121.7220	0.000	1	121.7220	0.000	1	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	3:3:4:4:	3:	C[5]-4:C[5]-3:O-1:	N[5]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]N[5]CC)(C[5]C[5]H)(O)	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3)	O(N[5]C[5]2)	N[5](C[5]N[5]CC)(C[5]C[5]H)(O){1|C<4>,1|O<1>}	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3){1|H<1>,1|O<1>}	O(N[5]C[5]2)	119.1580	0.000	1	119.1580	0.000	1	120.1270	1.878	2	120.1270	1.878	2	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	3:3:4:4:	3:	C[5]-4:C[5]-3:O-1:	N[5]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]N[5]CC)(C[5]C[5]Se)(O)	C[5](N[5]C[5]C)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]N[5]CC)(C[5]C[5]Se)(O){3|C<4>}	C[5](N[5]C[5]C)(N[5]C[5]O)(CH3)2{1|Se<2>,2|C<4>}	O(N[5]C[5]2)	121.0960	0.000	1	121.0960	0.000	1	120.1270	1.878	2	120.1270	1.878	2	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[5]-3:O-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]O)(H)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O){1|H<1>,2|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]O)(H){2|C<4>,2|H<1>,3|C<3>}	O(N[5]C[5]2)	119.3517	0.534	4	119.3517	0.286	4	119.2927	0.172	7	119.2927	0.172	7	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[5]-3:O-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]O)(H)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O){1|C<4>,1|O<2>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]O)(H){1|C<4>,2|H<1>,3|C<3>}	O(N[5]C[5]2)	119.4260	0.000	1	119.4260	0.000	1	119.2927	0.172	7	119.2927	0.172	7	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	3:4:3:1:	3:	C[5]-4:C[5]-3:O-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(H)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(O){2|H<1>,6|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(H){2|H<1>,5|C<3>}	O(N[5]C[5]2)	119.1080	0.276	2	119.1080	0.076	2	119.2927	0.172	7	119.2927	0.172	7	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:1:1:	3:	C[5]-4:C[5]-3:O-1:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:	N[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(O)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(H)2	O(N[5]C[5]2)	N[5](C[5]C[5,5]HH)(C[5]C[5,5]C)(O){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(H)2{1|H<1>,1|O<2>,2|C<4>}	O(N[5]C[5]2)	119.6640	0.000	1	119.6640	0.000	1	119.2413	0.220	3	119.5640	0.563	4	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:1:1:	3:	C[5]-4:C[5]-3:O-1:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:	N[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(O)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(H)2	O(N[5]C[5]2)	N[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(O){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(H)2{1|C<4>,1|O<2>,2|H<1>}	O(N[5]C[5]2)	119.0300	0.416	2	119.0300	0.173	2	119.2413	0.220	3	119.5640	0.563	4	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:1:1:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:	N[5](C[5]C[5]HH)(C[5]C[5]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(H)2	O(N[5]C[5]2)	N[5](C[5]C[5]HH)(C[5]C[5]2)(O){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(H)2{1|C<4>,2|H<1>}	O(N[5]C[5]2)	120.5320	0.000	1	120.5320	0.000	1	120.5320	0.000	1	119.5640	0.563	4	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:2:1:	3:	C[5]-4:C[5]-3:O-1:	C[6]-4:N[5]-3:O[5]-2:H-1:	N[5]-3:	N[5](C[5]C[6]O[5]H)(C[5]C[6a]C[5])(O)	C[5](C[6]C[6]2H)(N[5]C[5]O)(O[5]C[5])(H)	O(N[5]C[5]2)	N[5](C[5]C[6]O[5]H)(C[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5](C[6]C[6]2H)(N[5]C[5]O)(O[5]C[5])(H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	O(N[5]C[5]2)	117.7000	0.000	1	117.7000	0.000	1	117.7000	0.000	1	117.7000	0.000	1	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:4:1:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:	N[5](C[5]C[5]CH)(C[5]C[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CBrHH)(H)	O(N[5]C[5]2)	N[5](C[5]C[5]CH)(C[5]C[5]H)(O){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CBrHH)(H){1|H<1>,2|C<4>}	O(N[5]C[5]2)	117.7790	0.000	1	117.7790	0.000	1	118.9003	1.191	3	118.9003	1.191	3	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:4:1:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:	N[5](C[5]C[5]CH)(C[5]C[5]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CBrHH)(H)	O(N[5]C[5]2)	N[5](C[5]C[5]CH)(C[5]C[5]H)(O){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CBrHH)(H){2|C<3>,3|H<1>}	O(N[5]C[5]2)	118.9630	0.000	1	118.9630	0.000	1	118.9003	1.191	3	118.9003	1.191	3	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:4:1:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:	N[5](C[5]C[5]CH)(C[5]C[5]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CH3)(H)	O(N[5]C[5]2)	N[5](C[5]C[5]CH)(C[5]C[5]H)(O){1|C<3>,1|F<1>,1|H<1>,1|S<4>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CH3)(H){1|F<1>,1|H<1>,1|S<4>,2|C<3>}	O(N[5]C[5]2)	119.9590	0.000	1	119.9590	0.000	1	118.9003	1.191	3	118.9003	1.191	3	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:4:2:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:O-2:	N[5]-3:	N[5](C[5]C[5]CO)(C[5]C[5]C)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CC[6a]HH)(OH)	O(N[5]C[5]2)	N[5](C[5]C[5]CO)(C[5]C[5]C)(O){1|H<1>,2|C<3>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CC[6a]HH)(OH){1|C<4>,3|C<3>}	O(N[5]C[5]2)	119.8080	0.000	1	119.8080	0.000	1	119.8080	0.000	1	119.8080	0.000	1	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:4:3:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:C-3:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]C[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(COO)	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]C[5]H)(O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(COO){3|H<1>}	O(N[5]C[5]2)	118.6440	0.000	1	118.6440	0.000	1	118.6440	0.000	1	118.6440	0.000	1	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:4:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]C[5]C)(O)	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]C[5]C)(O){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)2{1|H<1>,2|C<4>}	O(N[5]C[5]2)	118.8680	0.000	1	118.8680	0.000	1	121.1344	1.931	31	121.0438	2.132	32	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:4:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]C[5]P)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]C[5]P)(O){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2{1|P<3>,2|C<4>}	O(N[5]C[5]2)	119.2030	0.000	1	119.2030	0.000	1	121.1344	1.931	31	121.0438	2.132	32	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:4:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]C[5]S)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]C[5]S)(O){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2{1|S<4>,2|C<4>}	O(N[5]C[5]2)	119.3410	0.000	1	119.3410	0.000	1	121.1344	1.931	31	121.0438	2.132	32	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:4:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]C)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|C<3>,1|C<4>,1|O<2>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<4>,1|O<2>}	O(N[5]C[5]2)	122.2230	0.000	1	121.6198	0.367	19	121.1344	1.931	31	121.0438	2.132	32	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:4:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]C)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|O<1>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|O<1>}	O(N[5]C[5]2)	120.9862	0.668	4	121.6198	0.367	19	121.1344	1.931	31	121.0438	2.132	32	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:4:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]C)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|O<1>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<4>,1|O<1>}	O(N[5]C[5]2)	121.7104	0.499	12	121.6198	0.367	19	121.1344	1.931	31	121.0438	2.132	32	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:4:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]C)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|O<2>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<4>,1|O<2>}	O(N[5]C[5]2)	122.0420	0.317	2	121.6198	0.367	19	121.1344	1.931	31	121.0438	2.132	32	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:4:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]N)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]N)(O){1|O<1>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|N<3>,1|O<1>}	O(N[5]C[5]2)	122.8245	0.009	2	123.2147	0.457	3	121.1344	1.931	31	121.0438	2.132	32	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:4:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]N)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]N)(O){2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|N<3>}	O(N[5]C[5]2)	123.9950	0.000	1	123.2147	0.457	3	121.1344	1.931	31	121.0438	2.132	32	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:4:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]Pt)(O)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]Pt)(O){1|O<1>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|Pt<4>,1|O<1>}	O(N[5]C[5]2)	119.5557	1.088	6	119.5557	1.184	6	121.1344	1.931	31	121.0438	2.132	32	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:3:1:	4:3:4:4:	3:	C[5]-4:C[5]-3:O-1:	C[5]-4:N[5]-3:C-4:P-4:	N[5]-3:	N[5](C[5]C[5]CP)(C[5]C[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3)	O(N[5]C[5]2)	N[5](C[5]C[5]CP)(C[5]C[5]H)(O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3){3|H<1>}	O(N[5]C[5]2)	118.2330	0.000	1	118.2330	0.000	1	118.2330	0.000	1	121.0438	2.132	32	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:2:4:4:	3:	C[5]-4:C[5]-4:O-1:	N[5]-3:N[5]-2:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O)	C[5](N[5]C[5]O)(N[5]C[5])(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O){1|N<3>}	C[5](N[5]C[5]O)(N[5]C[5])(CH3)2{1|N<3>,2|C<4>}	O(N[5]C[5]2)	123.5300	0.000	1	123.5300	0.000	1	123.5300	0.000	1	123.5300	0.000	1	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:3:3:	3:	C[5]-4:C[5]-4:O-1:	C[5]-3:N[5]-3:C-3:C-3:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O)	C[5](C[5]N[5]C)(N[5]C[5]O)(CHH)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O){1|Ni<6>,1|C<3>}	C[5](C[5]N[5]C)(N[5]C[5]O)(CHH)2{1|Ni<6>,2|C<4>}	O(N[5]C[5]2)	124.2650	0.000	1	124.2650	0.000	1	123.6350	0.316	3	123.6350	0.316	3	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:3:3:	3:	C[5]-4:C[5]-4:O-1:	C[5]-3:N[5]-3:C-3:C-3:	N[5]-3:	N[5](C[5]C[5]CC)2(O)	C[5](C[5]C[5]H)(N[5]C[5]O)(COO)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)2(O){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]O)(COO)2{1|H<1>,2|C<3>}	O(N[5]C[5]2)	123.3200	0.194	2	123.3200	0.038	2	123.6350	0.316	3	123.6350	0.316	3	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:3:	3:	C[5]-4:C[5]-4:O-1:	C[5]-3:N[5]-3:C-4:C-3:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O)	C[5](C[5]N[5]C)(N[5]C[5]O)(CH3)(CHH)	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O){1|Ni<6>,1|C<3>}	C[5](C[5]N[5]C)(N[5]C[5]O)(CH3)(CHH){1|Ni<6>,2|C<4>}	O(N[5]C[5]2)	123.9360	0.000	1	123.9360	0.000	1	123.3940	0.588	2	123.3940	0.588	2	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:3:	3:	C[5]-4:C[5]-4:O-1:	C[5]-3:N[5]-3:C-4:C-3:	N[5]-3:	N[5](C[5]C[5]CC)2(O)	C[5](C[5]C[5]H)(N[5]C[5]O)(CCHH)(COO)	O(N[5]C[5]2)	N[5](C[5]C[5]CC)2(O){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]O)(CCHH)(COO){1|C<3>,1|C<4>,1|H<1>}	O(N[5]C[5]2)	122.8520	0.000	1	122.8520	0.000	1	123.3940	0.588	2	123.3940	0.588	2	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5,5a]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5,5a]CC)2(O)	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5,5a]CC)2(O){1|C<3>,1|S<2>}	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]O)(CH3)2{1|C<3>,1|H<1>,1|S<2>,2|C<4>}	O(N[5]C[5]2)	122.0100	0.000	1	122.0100	0.000	1	121.7420	0.144	2	122.1555	0.436	55	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5,5a]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5,5a]CC)2(O)	C[5](C[5,5a]C[5,5a]S[5a])(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5,5a]CC)2(O){1|C<3>,1|S<2>}	C[5](C[5,5a]C[5,5a]S[5a])(N[5]C[5]O)(CH3)2{2|C<3>,2|C<4>}	O(N[5]C[5]2)	121.4740	0.000	1	121.4740	0.000	1	121.7420	0.144	2	122.1555	0.436	55	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5,6a]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5,6a]CC)2(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5,6a]CC)2(O){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	O(N[5]C[5]2)	121.9626	0.543	18	121.8853	0.323	20	121.8853	0.323	20	122.1555	0.436	55	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5,6a]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5,6a]CC)2(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5,6a]CC)2(O){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CH3)2{2|C<4>,3|C<3>}	O(N[5]C[5]2)	121.1900	0.229	2	121.8853	0.323	20	121.8853	0.323	20	122.1555	0.436	55	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O)	C[5](C[5]N[5]2)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O){1|N<3>}	C[5](C[5]N[5]2)(N[5]C[5]O)(CH3)2{1|C<3>,3|C<4>}	O(N[5]C[5]2)	123.0550	0.000	1	123.0550	0.000	1	122.3503	0.474	31	122.1555	0.436	55	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)2(O)	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)2(O){1|C<2>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2{1|H<1>,2|C<4>}	O(N[5]C[5]2)	122.1315	0.090	2	121.9149	0.245	14	122.3503	0.474	31	122.1555	0.436	55	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)2(O)	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)2(O){1|C<3>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2{1|H<1>,2|C<4>}	O(N[5]C[5]2)	121.8975	0.550	11	121.9149	0.245	14	122.3503	0.474	31	122.1555	0.436	55	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)2(O)	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)2(O){1|C<4>,1|S<2>}	C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2{1|S<2>,2|C<4>}	O(N[5]C[5]2)	121.6720	0.000	1	121.9149	0.245	14	122.3503	0.474	31	122.1555	0.436	55	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)2(O)	C[5](C[5]C[5]C[6])(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)2(O){1|C<4>,1|H<1>}	C[5](C[5]C[5]C[6])(N[5]C[5]O)(CH3)2{1|S<2>,2|H<1>,3|C<4>}	O(N[5]C[5]2)	122.0580	0.000	1	122.0580	0.000	1	122.3503	0.474	31	122.1555	0.436	55	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)2(O)	C[5](C[5]C[5]H)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)2(O){1|C<2>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]O)(CH3)2{1|C<2>,2|C<4>}	O(N[5]C[5]2)	122.3790	0.066	2	122.7011	0.421	14	122.3503	0.474	31	122.1555	0.436	55	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)2(O)	C[5](C[5]C[5]H)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)2(O){1|C<3>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]O)(CH3)2{1|C<3>,2|C<4>}	O(N[5]C[5]2)	122.7336	0.719	11	122.7011	0.421	14	122.3503	0.474	31	122.1555	0.436	55	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)2(O)	C[5](C[5]C[5]H)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)2(O){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]O)(CH3)2{3|C<4>}	O(N[5]C[5]2)	122.9870	0.000	1	122.7011	0.421	14	122.3503	0.474	31	122.1555	0.436	55	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)2(O)	C[5](C[5]C[5]S)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)2(O){1|C<4>,1|S<2>}	C[5](C[5]C[5]S)(N[5]C[5]O)(CH3)2{3|C<4>}	O(N[5]C[5]2)	123.1230	0.000	1	123.1230	0.000	1	122.3503	0.474	31	122.1555	0.436	55	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	N[5]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O)	C[5](N[5]C[5]Ni)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O){1|Ni<6>,1|C<3>}	C[5](N[5]C[5]Ni)(N[5]C[5]O)(CH3)2{1|C<4>,2|C<3>}	O(N[5]C[5]2)	122.4020	0.000	1	122.2525	0.045	2	122.2525	0.045	2	122.1555	0.436	55	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	N[5]-3:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O)	C[5](N[5]C[5]Ni)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O){1|Ni<6>,1|C<3>}	C[5](N[5]C[5]Ni)(N[5]C[5]O)(CH3)2{3|C<3>}	O(N[5]C[5]2)	122.1030	0.000	1	122.2525	0.045	2	122.2525	0.045	2	122.1555	0.436	55	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	3:4:3:4:	3:	C[5]-4:C[5]-4:O-1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	N[5]-3:	N[5](C[5]C[6a]C[5]C)2(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(CH3)	O(N[5]C[5]2)	N[5](C[5]C[6a]C[5]C)2(O){4|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(CH3){1|C<4>,3|C<3>,4|H<1>}	O(N[5]C[5]2)	122.3935	0.635	6	122.3935	0.403	6	122.3935	0.403	6	122.3935	0.403	6	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	4:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]C[5]CP)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CHHO)(CH3)	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]C[5]CP)(O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CHHO)(CH3){1|C<4>,1|P<4>,2|H<1>}	O(N[5]C[5]2)	122.0540	0.000	1	122.0540	0.000	1	122.0064	0.773	13	122.0043	0.713	14	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	4:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)2(O)	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)2(O){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)2{1|H<1>,3|C<4>}	O(N[5]C[5]2)	121.7130	1.515	2	121.7130	2.294	2	122.0064	0.773	13	122.0043	0.713	14	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	4:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)2(O)	C[5](C[5]C[5]CH)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)2(O){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]O)(CH3)2{2|C<4>,2|H<1>}	O(N[5]C[5]2)	121.3402	0.835	4	121.3402	0.698	4	122.0064	0.773	13	122.0043	0.713	14	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	4:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)2(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)2(O){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2{1|C<3>,1|H<1>,2|C<4>}	O(N[5]C[5]2)	122.7938	0.381	4	122.6212	0.258	5	122.0064	0.773	13	122.0043	0.713	14	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	4:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)2(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)2(O){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2{1|H<1>,1|N<3>,2|C<4>}	O(N[5]C[5]2)	121.9310	0.000	1	122.6212	0.258	5	122.0064	0.773	13	122.0043	0.713	14	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	4:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)2(O)	C[5](C[5]C[5]HN)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)	N[5](C[5]C[5]CC)2(O){1|N<3>,3|H<1>}	C[5](C[5]C[5]HN)(N[5]C[5]O)(CH3)2{2|C<4>,2|H<1>}	O(N[5]C[5]2)	122.1360	0.000	1	122.1360	0.000	1	122.0064	0.773	13	122.0043	0.713	14	121.5904	1.900	543	121.5434	1.990	560
542	474	863	0:SP2_SP2_SP3	N[5]	C[5]	O	4:4:1:	4:3:4:4:	3:	C[5]-4:C[5]-4:O-1:	C[5]-4:N[5]-3:C-4:P-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]C[5]CP)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3)	O(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]C[5]CP)(O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3){2|C<4>,2|H<1>}	O(N[5]C[5]2)	121.9770	0.000	1	121.9770	0.000	1	121.9770	0.000	1	122.0043	0.713	14	121.5904	1.900	543	121.5434	1.990	560
542	474	865	5:SP2_SP3_SP3	N[5]	C[5]	P[3,5]	4:3:4:	3:4:1:1:	3:3:3:2:	P[3,5]-4:C[6a]-3:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:N[5]-3:C[3]-3:P[3]-2:	N[5](P[3,5]C[3]N[5]P[3])(C[6a]C[6a]2)(C[5]C[5]HH)	C[5](N[5]P[3,5]C[6a])(C[5]N[5]HH)(H)2	P[3,5](N[5]C[6a]C[5])2(C[3]P[3]O)(P[3]C[3])	N[5](P[3,5]C[3]N[5]P[3])(C[6a]C[6a]2)(C[5]C[5]HH){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[5](N[5]P[3,5]C[6a])(C[5]N[5]HH)(H)2{1|P<2>,4|C<3>}	P[3,5](N[5]C[6a]C[5])2(C[3]P[3]O)(P[3]C[3]){4|C<3>,4|H<1>}	113.0710	0.720	2	113.0710	0.518	2	113.0710	0.518	2	113.0710	0.518	2	113.0710	0.518	2	113.0710	0.518	2
542	474	872	5:SP2_SP3_SP3	N[5]	C[5]	Si[3,5]	4:4:4:	3:4:1:1:	4:3:3:3:	Si[3,5]-4:C[5]-4:C-4:	N[5]-3:C[5]-4:H-1:H-1:	Si[3,5]-4:N[3]-3:N[5]-3:N[5]-3:	N[5](Si[3,5]Si[3,5]N[3]N[5])(C[5]C[5]HH)(CC3)	C[5](N[5]Si[3,5]C)(C[5]N[5]CH)(H)2	Si[3,5](Si[3,5]N[3]N[5]2)(N[3]Si[3,5]C[6a])(N[5]C[5]C)2	N[5](Si[3,5]Si[3,5]N[3]N[5])(C[5]C[5]HH)(CC3){1|C<3>,1|H<1>,2|C<4>,2|N<3>}	C[5](N[5]Si[3,5]C)(C[5]N[5]CH)(H)2{1|Si<4>,1|C<4>,1|N<3>}	Si[3,5](Si[3,5]N[3]N[5]2)(N[3]Si[3,5]C[6a])(N[5]C[5]C)2{2|C<3>,3|H<1>,5|C<4>}	110.7345	0.422	2	110.7345	0.178	2	110.7345	0.178	2	110.7345	0.178	2	110.7345	0.178	2	110.7345	0.178	2
542	474	872	5:SP3_SP3_SP3	N[5]	C[5]	Si[3,5]	4:4:4:	3:4:4:1:	4:3:3:3:	Si[3,5]-4:C[5]-4:C-4:	N[5]-3:C[5]-4:C-4:H-1:	Si[3,5]-4:N[3]-3:N[5]-3:N[5]-3:	N[5](Si[3,5]Si[3,5]N[3]N[5])(C[5]C[5]CH)(CC3)	C[5](N[5]Si[3,5]C)(C[5]N[5]HH)(CC3)(H)	Si[3,5](Si[3,5]N[3]N[5]2)(N[3]Si[3,5]C[6a])(N[5]C[5]C)2	N[5](Si[3,5]Si[3,5]N[3]N[5])(C[5]C[5]CH)(CC3){1|C<3>,1|C<4>,2|H<1>,2|N<3>}	C[5](N[5]Si[3,5]C)(C[5]N[5]HH)(CC3)(H){1|Si<4>,1|C<4>,1|N<3>}	Si[3,5](Si[3,5]N[3]N[5]2)(N[3]Si[3,5]C[6a])(N[5]C[5]C)2{2|C<3>,3|H<1>,5|C<4>}	107.1040	0.027	2	107.1040	0.001	2	107.1040	0.001	2	107.1040	0.001	2	107.1040	0.001	2	107.1040	0.001	2
542	474	874	0:SP2_SP3_SP3	N[5,6]	C[5]	B[6]	3:4:4:	3:4:4:1:	4:3:1:1:	C[5,6]-3:B[6]-4:C[5]-4:	N[5,6]-3:C[5]-4:C-4:H-1:	N[5,6]-4:N[5,6]-3:H-1:H-1:	N[5,6](C[5,6]N[5]O[6])(B[6]N[5,6]HH)(C[5]C[5]CH)	C[5](N[5,6]C[5,6]B[6])(C[5]N[5]HH)(CH3)(H)	B[6](N[5,6]B[5,5,6]C[5]C)(N[5,6]C[5,6]C[5])(H)2	N[5,6](C[5,6]N[5]O[6])(B[6]N[5,6]HH)(C[5]C[5]CH){1|B<4>,2|H<1>,3|C<4>}	C[5](N[5,6]C[5,6]B[6])(C[5]N[5]HH)(CH3)(H){1|C<4>,1|N<4>,1|O<2>,2|H<1>}	B[6](N[5,6]B[5,5,6]C[5]C)(N[5,6]C[5,6]C[5])(H)2{1|N<3>,1|N<4>,2|H<1>,2|O<2>,4|C<4>}	126.5320	0.000	1	126.5320	0.000	1	126.5320	0.000	1	126.5320	0.000	1	127.3710	0.562	3	126.8995	1.264	4
542	474	874	0:SP2_SP3_SP3	N[5,6]	C[5]	B[6]	3:4:4:	3:4:4:4:	3:3:1:1:	C[5,6]-3:B[6]-4:C[5]-4:	N[5,6]-3:C[5]-4:C-4:C-4:	N[5,6]-3:N[6]-3:F-1:F-1:	N[5,6](C[5,6]C[6,6a]O[5])(B[6]N[6]FF)(C[5]C[5]CC)	C[5](N[5,6]C[5,6]B[6])(C[5]O[5]HH)(CH3)2	B[6](N[5,6]C[5,6]C[5])(N[6]C[6,6a]C[6a])(F)2	N[5,6](C[5,6]C[6,6a]O[5])(B[6]N[6]FF)(C[5]C[5]CC){2|H<1>,3|C<3>}	C[5](N[5,6]C[5,6]B[6])(C[5]O[5]HH)(CH3)2{1|C<3>,1|N<3>,2|F<1>}	B[6](N[5,6]C[5,6]C[5])(N[6]C[6,6a]C[6a])(F)2{1|O<2>,3|C<4>,4|C<3>}	127.7905	0.261	2	127.7905	0.068	2	127.7905	0.068	2	127.7905	0.068	2	127.3710	0.562	3	126.8995	1.264	4
542	474	874	0:SP2_SP3_SP3	N[5]	C[5]	B[6,6]	4:4:3:	3:3:1:1:	4:4:3:3:	B[6,6]-4:C[5]-4:C[5]-3:	N[5]-3:C[5]-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:N[5]-3:N[5]-3:	N[5](B[6,6]C[6,6]2N[5])(C[5]C[5]HH)(C[5]N[5]H)	C[5](N[5]B[6,6]C[5])(C[5]N[5]H)(H)2	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)2	N[5](B[6,6]C[6,6]2N[5])(C[5]C[5]HH)(C[5]N[5]H){3|C<3>,3|H<1>,4|C<4>}	C[5](N[5]B[6,6]C[5])(C[5]N[5]H)(H)2{1|H<1>,1|N<3>,3|C<4>}	B[6,6](C[6,6]C[6]2H)2(N[5]C[5]2)2{12|H<1>,2|C<3>,2|C<4>,2|N<3>}	125.4850	0.000	1	125.4850	0.000	1	125.4850	0.000	1	125.4850	0.000	1	125.4850	0.000	1	126.8995	1.264	4
542	474	874	6:SP2_SP3_SP3	N[5,6]	C[5,6]	B[6]	4:4:3:	3:4:4:1:	3:3:4:4:	C[5,6]-4:B[6]-4:C[5]-3:	N[5,6]-3:C[6]-4:C[5]-4:H-1:	N[5a,6]-3:N[5,6]-3:C-4:C-4:	N[5,6](C[5,6]C[5]C[6]H)(B[6]N[5a,6]CC)(C[5]C[5]C)	C[5,6](N[5,6]B[6]C[5])(C[6]C[5a,6]HH)(C[5]C[5]CC)(H)	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(CCHH)2	N[5,6](C[5,6]C[5]C[6]H)(B[6]N[5a,6]CC)(C[5]C[5]C){2|C<3>,2|C<4>,4|H<1>}	C[5,6](N[5,6]B[6]C[5])(C[6]C[5a,6]HH)(C[5]C[5]CC)(H){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	B[6](N[5a,6]C[5a,6]C[5a])(N[5,6]C[5,6]C[5])(CCHH)2{2|C<3>,2|H<1>,4|C<4>}	121.9380	0.410	2	121.9380	0.168	2	121.9380	0.168	2	121.9380	0.168	2	121.9380	0.168	2	121.9380	0.168	2
542	474	880	0:SP2_SP3_SP3	N[5]	C[5]	Si	4:3:4:	3:3:3:3:	3:4:4:4:	C[5]-4:C[5]-3:Si-4:	C[6a]-3:C[6a]-3:N[5]-3:C[5]-3:	N[5]-3:C-4:C-4:C-4:	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(SiC3)	C[5](C[6a]C[6a]2)2(N[5]C[5]Si)(C[5]N[5]O)	Si(N[5]C[5]2)(CH3)3	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(SiC3){1|Si<4>,1|O<1>,4|C<3>}	C[5](C[6a]C[6a]2)2(N[5]C[5]Si)(C[5]N[5]O){1|Si<4>,1|O<1>,4|C<3>,4|H<1>}	Si(N[5]C[5]2)(CH3)3	130.6280	0.000	1	130.6280	0.000	1	130.6280	0.000	1	130.6280	0.000	1	128.1580	12.202	2	128.1580	12.202	2
542	474	880	0:SP2_SP3_SP3	N[5]	C[5]	Si	4:3:4:	6:3:3:1:	3:4:4:4:	C[5]-4:C[5,6a]-3:Si-4:	C[5x3,5x5,20x6]-6:N[5]-3:C[5]-3:H-1:	N[5]-3:C-4:C-4:C-4:	N[5](C[5]C[5x3,5x5,20x6]C[5]H)(C[5,6a]C[5,6a]C[6a])(SiC3)	C[5](C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(N[5]C[5,6a]Si)(C[5]C[5,6a]C)(H)	Si(N[5]C[5,6a]C[5])(CH3)3	N[5](C[5]C[5x3,5x5,20x6]C[5]H)(C[5,6a]C[5,6a]C[6a])(SiC3){1|C<4>,1|C<5>,1|H<1>,2|C<3>,4|B<6>}	C[5](C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(N[5]C[5,6a]Si)(C[5]C[5,6a]C)(H){2|C<3>,4|H<1>,5|B<6>}	Si(N[5]C[5,6a]C[5])(CH3)3	125.6880	0.000	1	125.6880	0.000	1	125.6880	0.000	1	125.6880	0.000	1	128.1580	12.202	2	128.1580	12.202	2
542	474	880	0:SP3_SP3_SP3	N[5]	C[5]	Si	4:4:4:	3:2:4:1:	3:4:1:1:	C[5]-4:C[5]-4:Si-4:	N[5]-3:O[5]-2:C-4:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]CH)(SiCOO)	C[5](N[5]C[5]Si)(O[5]C[5])(CCCH)(H)	Si(N[5]C[5]2)(CCHH)(O)2	N[5](C[5]C[5]CC)(C[5]O[5]CH)(SiCOO){2|H<1>}	C[5](N[5]C[5]Si)(O[5]C[5])(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	Si(N[5]C[5]2)(CCHH)(O)2	120.5340	0.000	1	120.5340	0.000	1	120.5340	0.000	1	120.5340	0.000	1	120.8467	12.605	7	120.8467	12.605	7
542	474	880	0:SP3_SP3_SP3	N[5]	C[5]	Si	4:4:4:	3:4:1:1:	3:4:4:4:	Si[5]-4:C[5]-4:Si-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C-4:C-4:C-4:	N[5](Si[5]N[5]Cl2)(C[5]C[5]HH)(SiC3)	C[5](N[5]Si[5]Si)(C[5]N[5]HH)(H)2	Si(N[5]Si[5]C[5])(CH3)3	N[5](Si[5]N[5]Cl2)(C[5]C[5]HH)(SiC3){1|Si<4>,2|H<1>}	C[5](N[5]Si[5]Si)(C[5]N[5]HH)(H)2{1|Si<4>,2|Cl<1>}	Si(N[5]Si[5]C[5])(CH3)3	118.2330	0.000	1	118.2330	0.000	1	118.2330	0.000	1	118.2330	0.000	1	120.8467	12.605	7	120.8467	12.605	7
542	474	880	0:SP3_SP3_SP3	N[5]	C[5]	Si	4:4:4:	4:3:1:1:	3:3:4:2:	C[5]-4:C[5]-4:Si-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-3:C-4:O-2:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SiCOO)	C[5](C[5]C[5]HH)(N[5]C[5]Si)(H)2	Si(N[5]C[5]2)(OLiC)(CC3)(OC)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SiCOO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]Si)(H)2{1|C<4>,3|H<1>}	Si(N[5]C[5]2)(OLiC)(CC3)(OC)	122.7050	0.000	1	122.7050	0.000	1	122.7050	0.000	1	122.7050	0.000	1	120.8467	12.605	7	120.8467	12.605	7
542	474	880	0:SP3_SP3_SP3	N[5]	C[5]	Si	4:4:4:	4:3:4:1:	3:3:4:2:	C[5]-4:C[5]-4:Si-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-3:C-4:O-2:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SiCOO)	C[5](C[5]C[5]HH)(N[5]C[5]Si)(CHHO)(H)	Si(N[5]C[5]2)(OLiC)(CC3)(OC)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SiCOO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]Si)(CHHO)(H){4|H<1>}	Si(N[5]C[5]2)(OLiC)(CC3)(OC)	127.6420	0.000	1	127.6420	0.000	1	127.6420	0.000	1	127.6420	0.000	1	120.8467	12.605	7	120.8467	12.605	7
542	474	880	0:SP3_SP3_SP3	N[5]	C[5]	Si	4:4:4:	4:3:4:3:	3:4:1:1:	C[5]-4:C[5]-4:Si-4:	C[5]-4:N[5]-3:C-4:C-3:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]CH)(SiCOO)	C[5](C[5]O[5]HH)(N[5]C[5]Si)(CH3)(COO)	Si(N[5]C[5]2)(CCHH)(O)2	N[5](C[5]C[5]CC)(C[5]O[5]CH)(SiCOO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]Si)(CH3)(COO){1|C<4>,1|H<1>}	Si(N[5]C[5]2)(CCHH)(O)2	121.0030	0.000	1	121.0030	0.000	1	121.0030	0.000	1	121.0030	0.000	1	120.8467	12.605	7	120.8467	12.605	7
542	474	880	0:SP3_SP3_SP3	N[5]	C[5]	Si	5:4:4:	3:4:1:1:	3:4:4:4:	Ge[4,5,5]-5:C[5]-4:Si-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C-4:C-4:C-4:	N[5](Ge[4,5,5]N[4,5,5]2N[5]Cl)(C[5]C[5]HH)(SiC3)	C[5](N[5]Ge[4,5,5]Si)(C[5]N[4,5,5]HH)(H)2	Si(N[5]Ge[4,5,5]C[5])(CH3)3	N[5](Ge[4,5,5]N[4,5,5]2N[5]Cl)(C[5]C[5]HH)(SiC3){1|Ge<5>,1|Si<4>,2|H<1>,4|C<4>}	C[5](N[5]Ge[4,5,5]Si)(C[5]N[4,5,5]HH)(H)2{1|Cl<1>,1|Ge<5>,1|C<4>,1|N<3>,1|N<4>}	Si(N[5]Ge[4,5,5]C[5])(CH3)3	117.9050	1.318	2	117.9050	1.737	2	117.9050	1.737	2	117.9050	1.737	2	120.8467	12.605	7	120.8467	12.605	7
542	474	881	5:SP3_SP3_SPD5	N[5]	C[5]	Si[3,3,5]	5:4:4:	3:4:4:1:	5:2:2:3:3:	Si[3,3,5]-5:C[5]-4:C-4:	N[5]-3:C[5]-4:C-4:H-1:	Si[3,3,5]-5:O[3]-2:O[3]-2:N[5]-3:N[5]-3:	N[5](Si[3,3,5]Si[3,3,5]N[5]O[3]2)(C[5]C[5]CH)(CC3)	C[5](N[5]Si[3,3,5]C)(C[5]N[5]CH)(CH3)(H)	Si[3,3,5](Si[3,3,5]N[5]2O[3]2)(O[3]Si[3,3,5])2(N[5]C[5]C)2	N[5](Si[3,3,5]Si[3,3,5]N[5]O[3]2)(C[5]C[5]CH)(CC3){1|H<1>,2|C<4>,2|N<3>}	C[5](N[5]Si[3,3,5]C)(C[5]N[5]CH)(CH3)(H){1|Si<5>,1|C<4>,2|O<2>}	Si[3,3,5](Si[3,3,5]N[5]2O[3]2)(O[3]Si[3,3,5])2(N[5]C[5]C)2{2|H<1>,6|C<4>}	107.2400	4.245	2	107.2400	18.024	2	107.2400	18.024	2	107.2400	18.024	2	107.2400	18.024	2	107.2400	18.024	2
542	474	885	0:SP2_SP-NON_SP3	N[5]	C[5]	Ga[5,5]	3:4:4:	3:4:4:1:	3:3:3:3:	C[5,6a]-3:Ga[5,5]-4:C[5]-4:	N[5]-3:C[5]-4:C[5]-4:H-1:	N[5]-3:N[5]-3:O[5,5]-3:N-3:	N[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]O[5,5]N[5]N)(C[5]C[5]2H)	C[5](N[5]C[5,6a]Ga[5,5])(C[5]C[5]HH)2(H)	Ga[5,5](N[5]C[5,6a]C[5])2(O[5,5]C[5,6a]2)(NCC)	N[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]O[5,5]N[5]N)(C[5]C[5]2H){3|C<4>,4|C<3>,5|H<1>}	C[5](N[5]C[5,6a]Ga[5,5])(C[5]C[5]HH)2(H){1|O<3>,2|C<3>,2|N<3>,4|H<1>}	Ga[5,5](N[5]C[5,6a]C[5])2(O[5,5]C[5,6a]2)(NCC){2|H<1>,4|C<3>,4|C<4>}	126.9015	1.153	2	126.9015	1.330	2	126.9015	1.330	2	126.9015	1.330	2	126.9015	1.330	2	126.9015	1.330	2
542	474	885	5:SP2_SP-NON_SP3	N[5]	C[5]	Ga[5]	4:3:4:	3:3:4:4:	3:3:4:4:	Ga[5]-4:C[6a]-3:C[5]-4:	N[5]-3:C[5]-3:C-4:C-4:	N[5]-3:N[5]-3:C-4:C-4:	N[5](Ga[5]N[5]CC)(C[6a]C[6a]2)(C[5]C[5]CC)	C[5](N[5]C[6a]Ga[5])(C[5]N[5]C)(CH3)2	Ga[5](N[5]C[6a]C[5])2(CH3)2	N[5](Ga[5]N[5]CC)(C[6a]C[6a]2)(C[5]C[5]CC){3|C<3>,3|C<4>}	C[5](N[5]C[6a]Ga[5])(C[5]N[5]C)(CH3)2{2|C<4>,3|C<3>}	Ga[5](N[5]C[6a]C[5])2(CH3)2{3|C<4>,4|C<3>}	113.4530	0.000	1	113.4530	0.000	1	113.4530	0.000	1	113.4530	0.000	1	114.4975	0.893	4	114.4975	0.893	4
542	474	885	5:SP2_SP-NON_SP3	N[5]	C[5]	Ga[5]	4:3:4:	3:4:1:1:	4:3:1:1:	Ga[5]-4:C[6a]-3:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5,6]-4:N[5]-3:Cl-1:H-1:	N[5](Ga[5]N[5,6]ClH)(C[6a]C[6a]2)(C[5]C[5]HH)	C[5](N[5]C[6a]Ga[5])(C[5]N[5,6]HH)(H)2	Ga[5](N[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(Cl)(H)	N[5](Ga[5]N[5,6]ClH)(C[6a]C[6a]2)(C[5]C[5]HH){2|C<3>,2|H<1>,4|C<4>}	C[5](N[5]C[6a]Ga[5])(C[5]N[5,6]HH)(H)2{1|Cl<1>,1|H<1>,2|C<3>,2|C<4>}	Ga[5](N[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(Cl)(H){2|C<3>,2|C<4>,8|H<1>}	115.0300	0.000	1	115.0300	0.000	1	115.0300	0.000	1	115.0300	0.000	1	114.4975	0.893	4	114.4975	0.893	4
542	474	885	5:SP2_SP-NON_SP3	N[5]	C[5]	Ga[5]	4:3:4:	3:4:1:1:	4:4:3:1:	Ga[5]-4:C[6a]-3:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	Ga[5]-4:N[5,6]-4:N[5]-3:Cl-1:	N[5](Ga[5]N[5,6]Ga[5]Cl)(C[6a]C[6a]2)(C[5]C[5]HH)	C[5](N[5]C[6a]Ga[5])(C[5]N[5,6]HH)(H)2	Ga[5](Ga[5]N[5,6]N[5]Cl)(N[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(Cl)	N[5](Ga[5]N[5,6]Ga[5]Cl)(C[6a]C[6a]2)(C[5]C[5]HH){1|Cl<1>,1|N<3>,1|N<4>,2|C<3>,2|H<1>,4|C<4>}	C[5](N[5]C[6a]Ga[5])(C[5]N[5,6]HH)(H)2{1|Cl<1>,1|Ga<4>,2|C<3>,2|C<4>}	Ga[5](Ga[5]N[5,6]N[5]Cl)(N[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(Cl){3|C<3>,6|C<4>,8|H<1>}	113.9880	0.000	1	113.9880	0.000	1	113.9880	0.000	1	113.9880	0.000	1	114.4975	0.893	4	114.4975	0.893	4
542	474	885	5:SP2_SP-NON_SP3	N[5]	C[5]	Ga[5]	4:4:3:	3:4:3:1:	3:3:1:1:	C[5]-4:Ga[5]-4:C[6a]-3:	C[5,6]-3:C[5]-4:N[5]-3:H-1:	N[5,6]-3:N[5]-3:I-1:I-1:	N[5](C[5]C[5,6]C[5]H)(Ga[5]N[5,6]II)(C[6a]C[6a]2)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,6]N[5]H)(N[5]C[6a]Ga[5])(H)	Ga[5](N[5,6]C[5,6]C[6])(N[5]C[6a]C[5])(I)2	N[5](C[5]C[5,6]C[5]H)(Ga[5]N[5,6]II)(C[6a]C[6a]2){1|H<1>,1|N<3>,2|C<4>,5|C<3>}	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,6]N[5]H)(N[5]C[6a]Ga[5])(H){1|Ga<4>,1|H<1>,1|N<3>,2|I<1>,6|C<3>}	Ga[5](N[5,6]C[5,6]C[6])(N[5]C[6a]C[5])(I)2{1|C<4>,2|H<1>,4|C<3>}	115.5190	0.000	1	115.5190	0.000	1	115.5190	0.000	1	115.5190	0.000	1	114.4975	0.893	4	114.4975	0.893	4
542	474	885	5:SP3_SP-NON_SP3	N[5]	C[5]	Ga[5]	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:Ga[5]-4:C-4:	C[5,6]-3:C[5]-4:N[5]-3:H-1:	N[5,6]-3:N[5]-3:I-1:I-1:	N[5](C[5]C[5,6]C[5]H)(Ga[5]N[5,6]II)(CC3)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,6]N[5]H)(N[5]Ga[5]C)(H)	Ga[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(I)2	N[5](C[5]C[5,6]C[5]H)(Ga[5]N[5,6]II)(CC3){1|H<1>,1|N<3>,3|C<3>}	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,6]N[5]H)(N[5]Ga[5]C)(H){1|Ga<4>,1|C<4>,1|H<1>,1|N<3>,2|I<1>,3|C<3>}	Ga[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(I)2{1|C<4>,2|C<3>,2|H<1>}	107.4660	0.000	1	107.4660	0.000	1	107.4660	0.000	1	107.4660	0.000	1	107.4660	0.000	1	107.4660	0.000	1
542	474	887	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:3:3:	3:4:3:1:	3:4:2:	C[5,5]-4:C[5]-3:S-3:	C[5,6a]-3:C[5,5]-4:N[5]-3:H-1:	N[5]-3:C-4:N-2:	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(SCN)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(CH3)(NS)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(SCN){1|C<4>,1|H<1>,2|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(N[5]C[5]S)(H){1|O<1>,2|C<3>,3|H<1>}	S(N[5]C[5,5]C[5])(CH3)(NS)	129.5910	0.000	1	129.5910	0.000	1	129.5910	0.000	1	129.5910	0.000	1	129.5910	0.000	1	127.2722	11.746	4
542	474	887	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:S-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(SCO)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]S)(H)	S(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(SCO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]S)(H){1|O<1>,2|C<3>,2|H<1>}	S(N[5]C[5]2)(CF3)(O)	122.3320	0.000	1	122.3320	0.000	1	122.3320	0.000	1	122.3320	0.000	1	126.4993	14.035	3	127.2722	11.746	4
542	474	887	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:S-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(SCO)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(CH3)(H)	S(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SCO){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(CH3)(H){1|O<1>,2|C<3>}	S(N[5]C[5]2)(CH3)(O)	129.5880	0.000	1	129.5880	0.000	1	129.5880	0.000	1	129.5880	0.000	1	126.4993	14.035	3	127.2722	11.746	4
542	474	887	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:3:	4:3:4:1:	3:4:2:	C[5]-4:C[5]-3:S-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:N-2:	N[5](C[5]C[5]CH)(C[5]O[5]O)(SCN)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(CH3)(H)	S(N[5]C[5]2)(CCCH)(NS)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SCN){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(CH3)(H){1|O<1>,2|C<3>}	S(N[5]C[5]2)(CCCH)(NS)	127.5780	0.000	1	127.5780	0.000	1	127.5780	0.000	1	127.5780	0.000	1	126.4993	14.035	3	127.2722	11.746	4
542	474	887	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:3:	4:3:3:1:	3:4:1:	C[5,6]-4:C[5]-4:S-3:	C[5,5,6]-4:C[6,6a]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,5,6]C[6,6a]H)(C[5]C[5,5]HH)(SCO)	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(CC3)(O)	N[5](C[5,6]C[5,5,6]C[6,6a]H)(C[5]C[5,5]HH)(SCO){1|C<4>,4|C<3>}	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(N[5]C[5]S)(H){1|O<2>,5|C<3>,5|H<1>}	S(N[5]C[5,6]C[5])(CC3)(O)	114.0690	0.000	1	114.0690	0.000	1	114.0690	0.000	1	114.0690	0.000	1	112.1080	2.896	3	115.7312	8.336	30
542	474	887	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:3:	4:4:3:1:	3:4:1:	C[5,6]-4:C[5]-4:S-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SCO)	C[5,6](C[5,6]C[6,6a]C[5]S)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(CC3)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SCO){1|C<3>,1|C<4>,1|S<4>,4|H<1>}	C[5,6](C[5,6]C[6,6a]C[5]S)(C[6]C[6]HH)(N[5]C[5]S)(H){2|C<3>,6|H<1>}	S(N[5]C[5,6]C[5])(CC3)(O)	111.1275	0.155	2	111.1275	0.024	2	111.1275	0.024	2	111.1275	0.024	2	112.1080	2.896	3	115.7312	8.336	30
542	474	887	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:S-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]O)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]O){1|H<1>,4|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)	117.9792	0.934	5	117.9792	0.873	5	117.9792	0.873	5	117.9792	0.873	5	116.1337	7.392	27	115.7312	8.336	30
542	474	887	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:3:	3:3:1:1:	3:4:1:	C[5,6]-4:C[5]-4:S-3:	C[5,5]-3:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,5,6]C[6,6a]H)(C[5]C[5,5]HH)(SCO)	C[5](C[5,5]C[5,5,6]C[5])(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(CC3)(O)	N[5](C[5,6]C[5,5,6]C[6,6a]H)(C[5]C[5,5]HH)(SCO){1|C<4>,4|C<3>}	C[5](C[5,5]C[5,5,6]C[5])(N[5]C[5,6]S)(H)2{1|C<4>,2|H<1>,3|C<3>}	S(N[5]C[5,6]C[5])(CC3)(O)	118.4300	0.000	1	118.4300	0.000	1	118.4300	0.000	1	117.7558	8.692	4	116.1337	7.392	27	115.7312	8.336	30
542	474	887	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-4:S-3:	N[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(SCO)	C[5](N[5]C[5]C)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(SCO){1|C<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(N[5]C[5]2)(CC3)(O)	119.5910	0.086	2	119.5910	0.007	2	117.5310	12.735	3	117.7558	8.692	4	116.1337	7.392	27	115.7312	8.336	30
542	474	887	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-4:S-3:	N[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(SCO)	C[5](N[5]C[5]C)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(SCO){1|C<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(N[5]C[5]2)(CC3)(O)	113.4110	0.000	1	113.4110	0.000	1	117.5310	12.735	3	117.7558	8.692	4	116.1337	7.392	27	115.7312	8.336	30
542	474	887	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:3:	3:3:4:1:	3:4:1:	C[5]-4:C[5]-4:S-3:	C[5,6a]-3:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,6a]CH)2(SCO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCFF)(H)	S(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5,6a]CH)2(SCO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCFF)(H){1|C<4>,2|C<3>,2|H<1>}	S(N[5]C[5]2)(CC3)(O)	109.8170	0.000	1	109.8170	0.000	1	112.6590	16.154	2	112.6590	16.154	2	116.1337	7.392	27	115.7312	8.336	30
542	474	887	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:3:	3:3:4:1:	3:4:1:	C[5]-4:C[5]-4:S-3:	C[5,6a]-3:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,6a]CH)2(SCO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(H)	S(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5,6a]CH)2(SCO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	S(N[5]C[5]2)(CC3)(O)	115.5010	0.000	1	115.5010	0.000	1	112.6590	16.154	2	112.6590	16.154	2	116.1337	7.392	27	115.7312	8.336	30
542	474	887	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-4:S-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]O){1|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)	113.9456	1.329	5	113.9456	1.765	5	113.9456	1.765	5	113.9456	1.765	5	116.1337	7.392	27	115.7312	8.336	30
542	474	887	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:S-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	S(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCO){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){2|C<3>,6|H<1>}	S(N[5]C[5]2)(CC3)(O)	116.0237	3.350	3	116.0237	11.225	3	116.9348	10.804	4	116.9348	10.804	4	116.1337	7.392	27	115.7312	8.336	30
542	474	887	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:S-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(SCO)	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)(H)	S(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(SCO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)(H){1|C<4>,2|C<3>,4|H<1>}	S(N[5]C[5]2)(CC3)(O)	119.6680	0.000	1	119.6680	0.000	1	116.9348	10.804	4	116.9348	10.804	4	116.1337	7.392	27	115.7312	8.336	30
542	474	887	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:3:	3:4:3:4:	3:4:1:	C[5]-4:C[5]-4:S-3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(SCO)	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)(CH3)	S(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(SCO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)(CH3){1|C<4>,2|C<3>,4|H<1>}	S(N[5]C[5]2)(CC3)(O)	115.7085	0.497	2	115.7085	0.247	2	115.7085	0.247	2	115.7085	0.247	2	116.1337	7.392	27	115.7312	8.336	30
542	474	887	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:3:	4:3:1:1:	3:4:1:	C[5,6]-4:C[5]-4:S-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SCO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(CC3)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SCO){1|C<3>,1|C<4>,1|S<4>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(H)2{1|C<3>,1|C<4>,1|H<1>,1|S<4>}	S(N[5]C[5,6]C[5])(CC3)(O)	118.1230	0.464	2	118.1230	0.215	2	118.1230	0.215	2	116.0980	7.046	5	116.1337	7.392	27	115.7312	8.336	30
542	474	887	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:S-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCO){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(N[5]C[5]2)(CC3)(O)	114.7480	2.674	3	114.7480	7.149	3	114.7480	7.149	3	116.0980	7.046	5	116.1337	7.392	27	115.7312	8.336	30
542	474	891	5:SP2_SP2_SP3	N[5]	C[5]	S[5]	4:2:4:	3:3:3:1:	3:3:	C[5]-4:S[5]-2:S-4:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	C[5,6a]-3:N[5]-3:	N[5](C[5]C[5,6a]C[6a]H)(S[5]C[5,6a])(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]S)(H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)	N[5](C[5]C[5,6a]C[6a]H)(S[5]C[5,6a])(SC[6a]OO){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]S)(H){3|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S){2|H<1>,3|C<3>}	108.9350	0.000	1	108.9350	0.000	1	108.9350	0.000	1	108.9350	0.000	1	108.5520	0.293	2	108.5520	0.293	2
542	474	891	5:SP2_SP2_SP3	N[5]	C[5]	S[5]	4:2:4:	3:3:4:1:	3:3:	C[5]-4:S[5]-2:S-4:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[5,6a]-3:N[5]-3:	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a])(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]S)(CCCH)(H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a])(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]S)(CCCH)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S){1|C<4>,2|C<3>,2|H<1>}	108.1690	0.000	1	108.1690	0.000	1	108.1690	0.000	1	108.1690	0.000	1	108.5520	0.293	2	108.5520	0.293	2
542	474	893	0:SP2_SP3_SP3	N[5]	C[5,5]	O	3:4:2:	4:3:3:2:	3:1:	C[5,6a]-3:C[5,5]-4:O-2:	C[5,5]-4:N[5]-3:C[5]-3:O-2:	N[5]-3:H-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]O)(OH)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]O)(C[5]N[5]O)(OH)	O(N[5]C[5,6a]C[5,5])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]O)(OH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]O)(C[5]N[5]O)(OH){1|O<1>,3|C<3>}	O(N[5]C[5,6a]C[5,5])(H)	110.5183	1.287	3	110.5183	1.658	3	110.5183	1.658	3	110.5183	1.658	3	115.4030	21.782	7	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5,5]	O	4:3:2:	3:3:3:2:	3:4:	C[5,5]-4:C[5]-3:O-2:	C[5,6a]-3:C[5]-3:N[5]-3:O[5]-2:	N[5]-3:C-4:	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]O)(OC)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C)(N[5]C[5]O)(O[5]C[5])	O(N[5]C[5,5]C[5])(CC[6a]HH)	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]O)(OC){1|O<2>,2|C<4>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C)(N[5]C[5]O)(O[5]C[5]){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	O(N[5]C[5,5]C[5])(CC[6a]HH)	119.9050	0.000	1	119.9050	0.000	1	119.9050	0.000	1	119.9050	0.000	1	115.4030	21.782	7	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5,5]	O	4:3:2:	3:4:3:2:	3:1:	C[5,5]-4:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:N[5]-3:O[5]-2:	N[5]-3:H-1:	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]O)(OH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(N[5]C[5]O)(O[5]C[5])	O(N[5]C[5,5]C[5])(H)	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]O)(OH){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(N[5]C[5]O)(O[5]C[5]){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	O(N[5]C[5,5]C[5])(H)	119.6650	0.000	1	119.6650	0.000	1	119.6650	0.000	1	119.6650	0.000	1	115.4030	21.782	7	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5,5]	O	4:3:2:	3:4:3:2:	3:4:	C[5,5]-4:C[5]-3:O-2:	C[5,6a]-3:C[3,5]-4:N[5]-3:O[5]-2:	N[5]-3:C-4:	N[5](C[5,5]C[5,6a]C[3,5]O[5])(C[5]C[5]O)(OC)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]O[3]O[5])(N[5]C[5]O)(O[5]C[5])	O(N[5]C[5,5]C[5])(CC[6a]HH)	N[5](C[5,5]C[5,6a]C[3,5]O[5])(C[5]C[5]O)(OC){2|C<3>,2|O<2>,3|C<4>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]O[3]O[5])(N[5]C[5]O)(O[5]C[5]){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	O(N[5]C[5,5]C[5])(CC[6a]HH)	118.3480	0.141	2	118.3480	0.020	2	118.3480	0.020	2	118.3480	0.020	2	115.4030	21.782	7	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5,6]	O	4:3:2:	3:3:4:3:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[5,6,6a]-3:C[6a]-3:C[6]-4:N[5]-3:	N[5]-3:C-4:	N[5](C[5,6]C[5,6,6a]C[6a]C[6])(C[5]C[5,6a]O)(OC)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]O)	O(N[5]C[5,6]C[5])(CH3)	N[5](C[5,6]C[5,6,6a]C[6a]C[6])(C[5]C[5,6a]O)(OC){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]O){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	O(N[5]C[5,6]C[5])(CH3)	117.7530	0.000	1	117.7530	0.000	1	117.7530	0.000	1	117.7530	0.000	1	118.0215	4.865	4	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5,6]	O	4:3:2:	3:4:4:3:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[5,6a]-3:C[6]-4:C[6]-4:N[5]-3:	N[5]-3:C-4:	N[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]O)(OC)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)2(N[5]C[5]O)	O(N[5]C[5,6]C[5])(CH3)	N[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]O)(OC){2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)2(N[5]C[5]O){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	O(N[5]C[5,6]C[5])(CH3)	121.0900	0.000	1	121.0900	0.000	1	121.0900	0.000	1	121.0900	0.000	1	118.0215	4.865	4	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5,6]	O	4:3:2:	4:4:3:1:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5,6]O)(OC)	C[5,6](C[5,6]N[5,6]HH)(C[6]C[6]HH)(N[5]C[5]O)(H)	O(N[5]C[5,6]C[5])(CC[6a]HH)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5,6]O)(OC){2|C<4>,4|H<1>}	C[5,6](C[5,6]N[5,6]HH)(C[6]C[6]HH)(N[5]C[5]O)(H){1|C<4>,1|O<1>,2|H<1>}	O(N[5]C[5,6]C[5])(CC[6a]HH)	115.8510	0.000	1	115.8510	0.000	1	115.8510	0.000	1	115.8510	0.000	1	118.0215	4.865	4	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5,6]	O	4:3:2:	4:4:4:3:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[5]-4:C[6]-4:C[6]-4:N[5]-3:	N[5]-3:C-4:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(OC)	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(N[5]C[5]O)	O(N[5]C[5,6]C[5])(CC[6a]CH)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(OC){1|C<3>,2|C<4>,7|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(N[5]C[5]O){1|C<4>,1|O<1>,6|H<1>}	O(N[5]C[5,6]C[5])(CC[6a]CH)	117.3920	0.000	1	117.3920	0.000	1	117.3920	0.000	1	117.3920	0.000	1	118.0215	4.865	4	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5]	O	4:3:2:	3:3:2:4:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:O-2:C-4:	N[5]-3:C-4:	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(OC[6])(CF3)	O(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(OC[6])(CF3){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(CC[6a]HH)	119.3930	0.000	1	119.3930	0.000	1	119.3930	0.000	1	119.3930	0.000	1	118.9242	3.048	18	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5]	O	4:3:2:	3:3:3:2:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:C-3:O-2:	N[5]-3:C-4:	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(CH3)	119.4650	0.000	1	119.4650	0.000	1	119.4650	0.000	1	120.5415	2.318	2	118.9242	3.048	18	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5]	O	4:3:2:	3:3:3:2:	3:4:	C[5]-4:C[5]-3:O-2:	C[6a]-3:C[5]-3:N[5]-3:O-2:	N[5]-3:C-4:	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(OC)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]O)(OH)	O(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(OC){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]O)(OH){1|O<1>,2|H<1>,3|C<3>}	O(N[5]C[5]2)(CC[6a]HH)	121.6180	0.000	1	121.6180	0.000	1	121.6180	0.000	1	120.5415	2.318	2	118.9242	3.048	18	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5]	O	4:3:2:	3:3:4:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:C-4:H-1:	N[5]-3:C-4:	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]HH)(H)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]HH)(H){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(CH3)	119.7160	0.000	1	119.7160	0.000	1	119.8177	0.011	3	119.0392	2.431	4	118.9242	3.048	18	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5]	O	4:3:2:	3:3:4:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:C-4:H-1:	N[5]-3:C-4:	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CHHS)(H)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CHHS)(H){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(CH3)	119.8685	0.074	2	119.8685	0.006	2	119.8177	0.011	3	119.0392	2.431	4	118.9242	3.048	18	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5]	O	4:3:2:	3:3:4:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:C-4:	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC)	C[5](C[5]C[5]O)(N[5]C[5]O)(CCHH)(H)	O(N[5]C[5]2)(CCHH)	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC){1|O<1>,2|C<4>}	C[5](C[5]C[5]O)(N[5]C[5]O)(CCHH)(H){1|O<1>,2|C<4>}	O(N[5]C[5]2)(CCHH)	116.7040	0.000	1	116.7040	0.000	1	116.7040	0.000	1	119.0392	2.431	4	118.9242	3.048	18	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5]	O	4:3:2:	3:3:4:2:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:C-4:O-2:	N[5]-3:C-4:	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CBr2C)(OH)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CBr2C)(OH){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(CH3)	121.2870	0.000	1	121.2870	0.000	1	121.2870	0.000	1	121.2870	0.000	1	118.9242	3.048	18	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5]	O	4:3:2:	3:3:4:3:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:C-4:N-3:	N[5]-3:C-4:	N[5](C[5]C[5,6a]CN)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]2H)(NC[6a]H)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6a]CN)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]2H)(NC[6a]H){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(CH3)	118.3350	0.000	1	118.3350	0.000	1	118.3350	0.000	1	118.3350	0.000	1	118.9242	3.048	18	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5]	O	4:3:2:	3:4:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(OC)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(H)	O(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(OC){1|C<4>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	O(N[5]C[5]2)(CC[6a]HH)	118.3310	0.000	1	118.3310	0.000	1	118.3310	0.000	1	118.3310	0.000	1	118.9242	3.048	18	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5]	O	4:3:2:	4:3:1:1:	3:1:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:H-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(OH)	C[5](C[5]N[5]CH)(N[5]C[5]O)(H)2	O(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]N[5]O)(OH){1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]N[5]CH)(N[5]C[5]O)(H)2{1|O<1>,1|O<2>}	O(N[5]C[5]2)(H)	115.3890	0.310	2	115.3890	0.096	2	115.3890	0.096	2	115.3890	0.096	2	118.9242	3.048	18	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5]	O	4:3:2:	4:3:1:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[3,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(OC)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]O)(H)2	O(N[5]C[5]2)(CH3)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(OC){1|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]O)(H)2{1|C<3>,1|O<1>,2|H<1>}	O(N[5]C[5]2)(CH3)	119.9850	0.000	1	119.9850	0.000	1	119.9850	0.000	1	119.9850	0.000	1	118.9242	3.048	18	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5]	O	4:3:2:	4:3:4:1:	3:1:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:H-1:	N[5](C[5]C[5]CH)(C[5]N[5]O)(OH)	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CH)(H)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(OH){1|O<2>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CH)(H){1|O<1>,1|O<2>}	O(N[5]C[5]2)(H)	119.0190	0.000	1	119.0190	0.000	1	119.0190	0.000	1	119.0190	0.000	1	118.9242	3.048	18	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5]	O	4:3:2:	4:3:4:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CHHN)(H)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CHHN)(H){1|H<1>,1|N<3>,1|O<1>}	O(N[5]C[5]2)(CH3)	119.8360	0.000	1	119.8360	0.000	1	119.8360	0.000	1	119.8360	0.000	1	118.9242	3.048	18	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5]	O	4:3:2:	4:3:4:4:	3:1:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:H-1:	N[5](C[5]C[5]CC)(C[5]C[5]O)(OH)	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)(CHHO)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]CC)(C[5]C[5]O)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)(CHHO){1|O<1>,2|H<1>}	O(N[5]C[5]2)(H)	117.3300	0.000	1	117.3300	0.000	1	118.8107	1.666	3	118.8107	1.666	3	118.9242	3.048	18	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5]	O	4:3:2:	4:3:4:4:	3:1:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:H-1:	N[5](C[5]C[5]CC)(C[5]C[5]O)(OH)	C[5](C[5]C[5]CH)(N[5]C[5]O)(CHHO)(CH3)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]CC)(C[5]C[5]O)(OH){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]O)(CHHO)(CH3){1|O<1>,2|H<1>}	O(N[5]C[5]2)(H)	119.7000	0.000	1	119.7000	0.000	1	118.8107	1.666	3	118.8107	1.666	3	118.9242	3.048	18	117.9498	9.272	29
542	474	893	0:SP2_SP3_SP3	N[5]	C[5]	O	4:3:2:	4:3:4:4:	3:1:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:H-1:	N[5](C[5]C[5]CC)(C[5]N[5]C)(OH)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)(H)	N[5](C[5]C[5]CC)(C[5]N[5]C)(OH){2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<4>}	O(N[5]C[5]2)(H)	119.4020	0.000	1	119.4020	0.000	1	118.8107	1.666	3	118.8107	1.666	3	118.9242	3.048	18	117.9498	9.272	29
542	474	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:4:2:	3:3:1:1:	3:3:	C[5]-4:C[5]-4:O-2:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C-3:	N[5](C[5]C[5]HH)(C[5]N[5]CC)(OC)	C[5](C[5]N[5]O)(N[5]C[5]O)(H)2	O(N[5]C[5]2)(CCO)	N[5](C[5]C[5]HH)(C[5]N[5]CC)(OC){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(N[5]C[5]O)(H)2{3|C<4>}	O(N[5]C[5]2)(CCO)	101.7290	0.000	1	101.7290	0.000	1	101.7290	0.000	1	101.7290	0.000	1	107.5655	8.798	6	107.5655	8.798	6
542	474	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:4:2:	3:3:4:4:	3:3:	C[5]-4:C[5]-4:O-2:	C[5,6a]-3:N[5]-3:C-4:C-4:	N[5]-3:C-3:	N[5](C[5]C[5,6a]CC)2(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)(CC[6a]C)	N[5](C[5]C[5,6a]CC)2(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	O(N[5]C[5]2)(CC[6a]C)	108.7660	0.167	2	108.7660	0.028	2	108.7660	0.028	2	108.2713	0.748	3	107.5655	8.798	6	107.5655	8.798	6
542	474	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:4:2:	3:3:4:4:	3:3:	C[5]-4:C[5]-4:O-2:	N[5]-3:N[5]-3:C-4:C-4:	N[5]-3:C-3:	N[5](C[5]C[5]HH)(C[5]N[5]CC)(OC)	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3)	O(N[5]C[5]2)(CCO)	N[5](C[5]C[5]HH)(C[5]N[5]CC)(OC){1|C<4>,1|O<1>}	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3){1|O<1>,2|H<1>}	O(N[5]C[5]2)(CCO)	107.2820	0.000	1	107.2820	0.000	1	107.2820	0.000	1	108.2713	0.748	3	107.5655	8.798	6	107.5655	8.798	6
542	474	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:4:2:	4:3:4:4:	3:3:	C[5]-4:C[5]-4:O-2:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:C-3:	N[5](C[5]C[5]CC)2(OC)	C[5](C[5]C[5]CH)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)(CCO)	N[5](C[5]C[5]CC)2(OC){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]O)(CH3)2{2|C<4>,2|H<1>}	O(N[5]C[5]2)(CCO)	109.5200	0.000	1	109.5200	0.000	1	109.4250	0.018	2	109.4250	0.018	2	107.5655	8.798	6	107.5655	8.798	6
542	474	893	0:SP3_SP2_SP3	N[5]	C[5]	O	4:4:2:	4:3:4:4:	3:3:	C[5]-4:C[5]-4:O-2:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:C-3:	N[5](C[5]C[5]CC)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)(CCO)	N[5](C[5]C[5]CC)2(OC){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)2{1|C<3>,1|H<1>,2|C<4>}	O(N[5]C[5]2)(CCO)	109.3300	0.000	1	109.3300	0.000	1	109.4250	0.018	2	109.4250	0.018	2	107.5655	8.798	6	107.5655	8.798	6
542	474	893	0:SP3_SP3_SP3	N[5,6]	C[5,5,6]	O	4:4:2:	4:3:3:1:	3:4:	C[5,5,6]-4:C[5,6]-4:O-2:	C[5,5]-4:C[5,6]-3:N[5,6]-3:H-1:	N[5,6]-3:P-4:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(OP)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(N[5,6]C[5,6]O)(H)	O(N[5,6]C[5,5,6]C[5,6])(PC[6a]2O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(OP){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(N[5,6]C[5,6]O)(H){1|C<3>,3|H<1>}	O(N[5,6]C[5,5,6]C[5,6])(PC[6a]2O)	107.6910	0.000	1	107.6910	0.000	1	107.6910	0.000	1	107.6910	0.000	1	107.6910	0.000	1	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5,6]	C[5,6]	O	4:4:2:	3:3:4:1:	3:4:	C[5,6]-4:C[5,6]-4:O-2:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	N[5,6]-3:C-4:	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(OC)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]O)(C[5]C[5]CH)(H)	O(N[5,6]C[5,6]2)(CH3)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(OC){1|O<2>,3|C<3>,4|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]O)(C[5]C[5]CH)(H){1|C<4>,2|C<3>,4|H<1>}	O(N[5,6]C[5,6]2)(CH3)	104.7890	0.000	1	104.7890	0.000	1	104.7890	0.000	1	104.7890	0.000	1	105.6160	0.703	3	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5,6]	C[5,6]	O	4:4:2:	4:3:3:1:	3:4:	C[5,5,6]-4:C[5,6]-4:O-2:	C[5,5,6]-4:N[5,6]-3:C-3:H-1:	N[5,6]-3:P-4:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(OP)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]O)(COO)(H)	O(N[5,6]C[5,5,6]C[5,6])(PC[6a]2O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(OP){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]O)(COO)(H){1|C<3>,4|H<1>}	O(N[5,6]C[5,5,6]C[5,6])(PC[6a]2O)	106.4650	0.000	1	106.4650	0.000	1	106.4650	0.000	1	106.4650	0.000	1	105.6160	0.703	3	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5,6]	C[5,6]	O	4:4:2:	4:3:4:1:	3:4:	C[5,6]-4:C[5,6]-4:O-2:	C[6]-4:N[5,6]-3:C[5]-4:H-1:	N[5,6]-3:C-4:	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(OC)	C[5,6](C[6]C[6,6a]HO)(N[5,6]C[5,6]O)(C[5]C[5]HH)(H)	O(N[5,6]C[5,6]2)(CH3)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(OC){1|O<2>,3|C<3>,4|H<1>}	C[5,6](C[6]C[6,6a]HO)(N[5,6]C[5,6]O)(C[5]C[5]HH)(H){2|H<1>,3|C<3>}	O(N[5,6]C[5,6]2)(CH3)	105.5940	0.000	1	105.5940	0.000	1	105.5940	0.000	1	105.5940	0.000	1	105.6160	0.703	3	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5,5,6]	O	4:3:2:	4:3:3:3:	3:4:	C[5,5,6]-4:C[5,6a]-3:O-2:	C[5,6]-4:N[5,6]-3:N[5]-3:N[5]-3:	N[5]-3:C-4:	N[5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(OC)	C[5,5,6](C[5,6]C[5,6a]C[6]C)(N[5,6]C[5]C[6])(N[5]C[5,6a]O)(N[5]C[5]H)	O(N[5]C[5,5,6]C[5,6a])(CH3)	N[5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(OC){1|C<4>,2|H<1>,6|C<3>}	C[5,5,6](C[5,6]C[5,6a]C[6]C)(N[5,6]C[5]C[6])(N[5]C[5,6a]O)(N[5]C[5]H){1|H<1>,2|O<1>,4|C<3>}	O(N[5]C[5,5,6]C[5,6a])(CH3)	111.6230	0.000	1	111.6230	0.000	1	111.6230	0.000	1	111.6230	0.000	1	111.6230	0.000	1	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5,5]	O	3:4:2:	4:3:3:2:	3:1:	C[5,6a]-3:C[5,5]-4:O-2:	C[5,5]-4:N[5]-3:C[5]-3:O-2:	N[5]-3:H-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]O)(OH)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]O)(C[5]N[5]O)(OH)	O(N[5]C[5,6a]C[5,5])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]O)(OH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]O)(C[5]N[5]O)(OH){1|O<1>,3|C<3>}	O(N[5]C[5,6a]C[5,5])(H)	112.9790	0.000	1	112.9790	0.000	1	112.9790	0.000	1	112.9790	0.000	1	110.8222	12.015	4	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5,5]	O	4:3:2:	3:3:3:2:	3:4:	C[5,5]-4:C[5]-3:O-2:	C[5]-3:N[5]-3:N[5]-3:O[5]-2:	N[5]-3:C-4:	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]O)(OC)	C[5,5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(N[5]C[5]O)(O[5]C[5])	O(N[5]C[5,5]C[5])(CC[6a]HH)	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]O)(OC){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(N[5]C[5]O)(O[5]C[5]){1|O<1>,2|C<3>,2|C<4>}	O(N[5]C[5,5]C[5])(CC[6a]HH)	114.2820	0.000	1	114.2820	0.000	1	114.2820	0.000	1	114.2820	0.000	1	110.8222	12.015	4	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5,5]	O	4:4:2:	4:3:3:1:	3:1:	C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:N[5,5]-3:N[5]-3:H-1:	N[5]-3:H-1:	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(OH)	C[5,5](C[5,5]C[5,6a]C[5]O[5])(N[5,5]C[5,6a]C[5])(N[5]C[5]O)(H)	O(N[5]C[5,5]C[5])(H)	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(OH){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]O[5])(N[5,5]C[5,6a]C[5])(N[5]C[5]O)(H){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	O(N[5]C[5,5]C[5])(H)	109.3650	0.000	1	109.3650	0.000	1	109.3650	0.000	1	109.3650	0.000	1	110.8222	12.015	4	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5,5]	O	4:4:2:	4:3:3:4:	3:4:	C[5,5]-4:C[5]-4:O-2:	C[5,5]-4:C[5]-3:N[5]-3:C-4:	N[5]-3:C-4:	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(OC)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]H)(N[5]C[5]O)(CH3)	O(N[5]C[5,5]C[5])(CC[6a]HH)	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(OC){1|C<4>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5]2C)(C[5]C[5]H)(N[5]C[5]O)(CH3){1|C<4>,6|H<1>}	O(N[5]C[5,5]C[5])(CC[6a]HH)	106.6630	0.000	1	106.6630	0.000	1	106.6630	0.000	1	106.6630	0.000	1	110.8222	12.015	4	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5,6]	O	4:3:2:	3:3:3:1:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	N[5]-3:C-4:	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]O)(H)	O(N[5]C[5,6]C[5])(CC[6a]HH)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>,3|O<1>}	O(N[5]C[5,6]C[5])(CC[6a]HH)	117.2900	0.000	1	116.4790	1.315	2	116.4790	1.315	2	116.4790	1.315	2	116.7968	0.683	4	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5,6]	O	4:3:2:	3:3:3:1:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	N[5]-3:C-4:	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]O)(H)	O(N[5]C[5,6]C[5])(CC[6a]HH)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC){1|S<4>,2|C<3>,2|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]O)(H){1|O<2>,2|C<3>,3|H<1>,3|O<1>}	O(N[5]C[5,6]C[5])(CC[6a]HH)	115.6680	0.000	1	116.4790	1.315	2	116.4790	1.315	2	116.4790	1.315	2	116.7968	0.683	4	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5,6]	O	4:3:2:	3:3:3:3:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[5,5a]-3:C[6]-3:C[6]-3:N[5]-3:	N[5]-3:C-4:	N[5](C[5,6]C[5,5a]C[6]2)(C[5]N[5,5a]O)(OC)	C[5,6](C[5,5a]N[5,5a]C[5a])(C[6]C[6]H)2(N[5]C[5]O)	O(N[5]C[5,6]C[5])(CH3)	N[5](C[5,6]C[5,5a]C[6]2)(C[5]N[5,5a]O)(OC){2|H<1>,4|C<3>}	C[5,6](C[5,5a]N[5,5a]C[5a])(C[6]C[6]H)2(N[5]C[5]O){1|O<1>,3|C<3>,3|H<1>}	O(N[5]C[5,6]C[5])(CH3)	116.7080	0.000	1	116.7080	0.000	1	116.7080	0.000	1	116.7080	0.000	1	116.7968	0.683	4	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5,6]	O	4:3:2:	4:4:3:1:	3:4:	C[5,6]-4:C[5]-3:O-2:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(OC)	C[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]CH)(N[5]C[5]O)(H)	O(N[5]C[5,6]C[5])(CH3)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(OC){1|C<2>,1|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]CH)(N[5]C[5]O)(H){1|C<4>,1|O<1>,2|C<3>,6|H<1>}	O(N[5]C[5,6]C[5])(CH3)	117.5210	0.000	1	117.5210	0.000	1	117.5210	0.000	1	117.5210	0.000	1	116.7968	0.683	4	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	3:4:2:	3:4:3:1:	3:1:	C[5,6a]-3:C[5]-4:O-2:	C[5a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:H-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]H)(OH)	C[5](C[5a]C[5a]S[5a])(C[5]C[5,6a]CC)(N[5]C[5,6a]O)(H)	O(N[5]C[5,6a]C[5])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]H)(OH){1|H<1>,1|S<2>,5|C<3>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5,6a]CC)(N[5]C[5,6a]O)(H){1|H<1>,4|C<3>}	O(N[5]C[5,6a]C[5])(H)	108.5450	0.000	1	108.5450	0.000	1	108.5450	0.000	1	108.5450	0.000	1	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	3:4:2:	4:3:3:1:	3:1:	C[5,6a]-3:C[5]-4:O-2:	C[5]-4:N[5]-3:C[6a]-3:H-1:	N[5]-3:H-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(OH)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]O)(C[6a]C[6a]2)(H)	O(N[5]C[5,6a]C[5])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(OH){1|H<1>,6|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]O)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	O(N[5]C[5,6a]C[5])(H)	109.6785	1.276	2	109.6785	1.629	2	109.6785	1.629	2	109.6785	1.629	2	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:3:2:	3:2:3:1:	3:4:	C[5]-4:C[5]-3:O-2:	N[5]-3:O[5]-2:C-3:H-1:	N[5]-3:C-4:	N[5](C[5]O[5]CH)(C[5]C[5]O)(OC)	C[5](N[5]C[5]O)(O[5]C[5])(CCH)(H)	O(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]O[5]CH)(C[5]C[5]O)(OC){2|C<4>}	C[5](N[5]C[5]O)(O[5]C[5])(CCH)(H){1|O<1>,2|C<4>}	O(N[5]C[5]2)(CC[6a]HH)	117.1820	0.000	1	117.1820	0.000	1	117.1820	0.000	1	117.1820	0.000	1	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:3:2:	3:3:3:2:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:C-3:O-2:	N[5]-3:C-4:	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH){1|H<1>,1|O<1>,2|C<3>}	O(N[5]C[5]2)(CH3)	119.2030	0.000	1	119.2030	0.000	1	118.6650	0.579	2	118.6650	0.579	2	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:3:2:	3:3:3:2:	3:4:	C[5]-4:C[5]-3:O-2:	C[5,6a]-3:N[5]-3:C-3:O-2:	N[5]-3:C-4:	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]O)(CC[6a]O)(OH)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]O)(CC[6a]O)(OH){1|O<1>,3|C<3>}	O(N[5]C[5]2)(CH3)	118.1270	0.000	1	118.1270	0.000	1	118.6650	0.579	2	118.6650	0.579	2	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:3:2:	3:3:3:4:	3:1:	C[5]-4:C[5]-3:O-2:	C[6a]-3:N[5]-3:N[5]-3:C-4:	N[5]-3:H-1:	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(OH)	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)(N[5]C[5]O)(CH3)	O(N[5]C[5]2)(H)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(OH){1|C<3>,1|N<2>,3|H<1>}	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)(N[5]C[5]O)(CH3){1|O<1>,2|C<3>,3|H<1>}	O(N[5]C[5]2)(H)	116.0350	0.000	1	116.0350	0.000	1	116.0350	0.000	1	116.0350	0.000	1	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:3:2:	3:3:4:2:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-3:N[5]-3:C-4:O-2:	N[5]-3:C-4:	N[5](C[5]C[5]CO)(C[5]C[5]O)(OC)	C[5](C[5]C[5]O)(N[5]C[5]O)(CH3)(OH)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5]CO)(C[5]C[5]O)(OC){1|H<1>,1|O<2>}	C[5](C[5]C[5]O)(N[5]C[5]O)(CH3)(OH){1|H<1>,1|O<1>}	O(N[5]C[5]2)(CH3)	117.5330	0.000	1	117.5330	0.000	1	117.5330	0.000	1	117.5330	0.000	1	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:3:2:	3:3:4:3:	3:1:	C[5]-4:C[5]-3:O-2:	C[5]-3:N[5]-3:C-4:C-3:	N[5]-3:H-1:	N[5](C[5]C[5]CC)(C[5]N[5]O)(OH)	C[5](C[5]N[5]O)(N[5]C[5]O)(CCHH)(CNO)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]CC)(C[5]N[5]O)(OH){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(N[5]C[5]O)(CCHH)(CNO){1|C<4>,1|O<1>}	O(N[5]C[5]2)(H)	116.7310	0.000	1	116.7310	0.000	1	116.7310	0.000	1	116.7310	0.000	1	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:3:2:	4:3:1:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:	N[5](C[5]C[5]HH)(C[5]N[5]O)(OC)	C[5](C[5]N[5]CH)(N[5]C[5]O)(H)2	O(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]C[5]HH)(C[5]N[5]O)(OC){1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]N[5]CH)(N[5]C[5]O)(H)2{1|O<1>,1|O<2>}	O(N[5]C[5]2)(CC[6a]HH)	114.4210	0.000	1	114.4210	0.000	1	114.4210	0.000	1	114.4210	0.000	1	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:3:2:	4:3:4:1:	3:1:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:H-1:	N[5](C[5]C[5]CH)(C[5]N[5]O)(OH)	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CH)(H)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(OH){1|O<2>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CH)(H){1|O<1>,1|O<2>}	O(N[5]C[5]2)(H)	120.6740	0.000	1	120.6740	0.000	1	120.6740	0.000	1	120.6740	0.000	1	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:3:2:	4:3:4:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]CH)(H)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]CH)(H){1|O<1>,2|C<4>}	O(N[5]C[5]2)(CH3)	116.8610	0.000	1	116.8610	0.000	1	117.8547	6.869	3	117.8547	6.869	3	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:3:2:	4:3:4:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]HN)(H)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]HN)(H){1|O<1>,2|C<4>}	O(N[5]C[5]2)(CH3)	115.8760	0.000	1	115.8760	0.000	1	117.8547	6.869	3	117.8547	6.869	3	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:3:2:	4:3:4:1:	3:4:	C[5]-4:C[5]-3:O-2:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:	N[5](C[5]C[5]CH)(C[5]N[5]O)(OC)	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CO)(H)	O(N[5]C[5]2)(CC[6a]HH)	N[5](C[5]C[5]CH)(C[5]N[5]O)(OC){1|O<2>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CO)(H){1|O<1>,1|O<2>}	O(N[5]C[5]2)(CC[6a]HH)	120.8270	0.000	1	120.8270	0.000	1	117.8547	6.869	3	117.8547	6.869	3	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	3:3:3:1:	3:1:	C[5]-4:C[5]-4:O-2:	C[5a]-3:N[5]-3:N[5]-3:H-1:	N[5]-3:H-1:	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CC)(OH)	C[5](C[5a]N[5a]S[5a])(N[5]C[5]O)2(H)	O(N[5]C[5]2)(H)	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CC)(OH){1|N<2>,1|O<2>,1|S<2>,2|C<4>}	C[5](C[5a]N[5a]S[5a])(N[5]C[5]O)2(H){2|C<3>,4|C<4>}	O(N[5]C[5]2)(H)	106.3130	0.057	2	106.3130	0.003	2	106.3130	0.003	2	106.3130	0.003	2	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	3:3:3:1:	3:4:	C[5]-4:C[5]-4:O-2:	C[5a]-3:N[5]-3:N[5]-3:H-1:	N[5]-3:Si-4:	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CC)(OSi)	C[5](C[5a]C[5a]S[5a])(N[5]C[5]O)2(H)	O(N[5]C[5]2)(SiC3)	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CC)(OSi){1|C<3>,1|O<2>,1|S<2>,2|C<4>}	C[5](C[5a]C[5a]S[5a])(N[5]C[5]O)2(H){1|H<1>,2|C<3>,4|C<4>}	O(N[5]C[5]2)(SiC3)	109.3510	2.673	2	109.3510	7.144	2	109.3510	7.144	2	106.2092	3.645	10	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	3:3:3:1:	3:4:	C[5]-4:C[5]-4:O-2:	C[6a]-3:N[5]-3:N[5]-3:H-1:	N[5]-3:Si-4:	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(OSi)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2(H)	O(N[5]C[5]2)(SiC3)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(OSi){1|O<2>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(N[5]C[5]O)2(H){2|C<3>,2|H<1>,4|C<4>}	O(N[5]C[5]2)(SiC3)	105.4237	0.375	8	105.4237	0.141	8	105.4237	0.141	8	106.2092	3.645	10	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	3:3:3:4:	3:1:	C[5]-4:C[5]-4:O-2:	C[6a]-3:C[5]-3:N[5]-3:C-4:	N[5]-3:H-1:	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(OH)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]O)(CH3)	O(N[5]C[5]2)(H)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(OH){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]O)(CH3){2|C<3>,2|H<1>,3|C<4>}	O(N[5]C[5]2)(H)	110.4070	0.000	1	110.4070	0.000	1	110.4070	0.000	1	110.4070	0.000	1	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	3:3:4:4:	3:1:	C[5,5]-4:C[5]-4:O-2:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:H-1:	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(OH)	C[5](C[5]N[5,5]O)(N[5]C[5,5]O)(CH3)2	O(N[5]C[5,5]C[5])(H)	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(OH){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[5](C[5]N[5,5]O)(N[5]C[5,5]O)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	O(N[5]C[5,5]C[5])(H)	108.7090	0.000	1	108.7090	0.000	1	108.7090	0.000	1	109.6220	1.667	2	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	3:3:4:4:	3:1:	C[5]-4:C[5]-4:O-2:	N[5]-3:N[5]-3:C-4:C-4:	N[5]-3:H-1:	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(OH)	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3)	O(N[5]C[5]2)(H)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(OH){1|C<4>,1|O<1>,2|C<3>}	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3){1|C<3>,1|C<4>,1|O<1>}	O(N[5]C[5]2)(H)	110.5350	0.000	1	110.5350	0.000	1	110.5350	0.000	1	109.6220	1.667	2	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	3:3:4:4:	4:3:	C[5]-4:C[5]-4:O-2:	C[5,6a]-3:N[5]-3:C-4:C-4:	C[6]-4:N[5]-3:	N[5](C[5]C[5,6a]CC)2(OC[6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CH3)2	O(C[6]C[6]2H)(N[5]C[5]2)	N[5](C[5]C[5,6a]CC)2(OC[6]){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	O(C[6]C[6]2H)(N[5]C[5]2)	110.0725	2.176	2	110.0725	4.734	2	110.0725	4.734	2	110.0725	4.734	2	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	3:4:3:1:	3:4:	C[5]-4:C[5]-4:O-2:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2H)(OC)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(H)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2H)(OC){1|O<2>,3|C<3>,5|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(H){1|C<4>,2|C<3>,5|H<1>}	O(N[5]C[5]2)(CH3)	108.4190	0.000	1	108.4190	0.000	1	108.4190	0.000	1	108.4190	0.000	1	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	4:3:1:1:	3:1:	C[5]-4:C[5]-4:O-2:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:H-1:	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(OH)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(H)2	O(N[5]C[5]2)(H)	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(OH){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(H)2{1|O<2>,2|C<4>,2|H<1>}	O(N[5]C[5]2)(H)	109.5708	0.874	5	109.5708	0.763	5	109.5708	0.763	5	109.5308	0.620	6	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	4:3:1:1:	3:1:	C[5]-4:C[5]-4:O-2:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:H-1:	N[5](C[5]C[5]CP)(C[5]C[5]HH)(OH)	C[5](C[5]C[5]HH)(N[5]C[5]O)(H)2	O(N[5]C[5]2)(H)	N[5](C[5]C[5]CP)(C[5]C[5]HH)(OH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(H)2{1|C<4>,1|P<4>,2|H<1>}	O(N[5]C[5]2)(H)	109.3310	0.000	1	109.3310	0.000	1	109.3310	0.000	1	109.5308	0.620	6	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	4:3:4:1:	3:1:	C[5]-4:C[5]-4:O-2:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5]-3:H-1:	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(OH)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(CCHS)(H)	O(N[5]C[5]2)(H)	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(OH){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(CCHS)(H){1|C<4>,1|O<2>,3|H<1>}	O(N[5]C[5]2)(H)	106.9290	0.000	1	106.9290	0.000	1	110.0526	3.198	5	110.0526	3.198	5	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	4:3:4:1:	3:1:	C[5]-4:C[5]-4:O-2:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5]-3:H-1:	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(OH)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(CHHS)(H)	O(N[5]C[5]2)(H)	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(OH){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(CHHS)(H){1|C<4>,1|O<2>,3|H<1>}	O(N[5]C[5]2)(H)	110.8335	0.446	4	110.8335	0.199	4	110.0526	3.198	5	110.0526	3.198	5	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	4:3:4:1:	3:4:	C[5,5]-4:C[5]-4:O-2:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(OC)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]O)(CC[6a]HH)(H)	O(N[5]C[5,5]C[5])(CC[6a]HH)	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(OC){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]O)(CC[6a]HH)(H){2|C<3>,2|C<4>}	O(N[5]C[5,5]C[5])(CC[6a]HH)	108.0680	0.000	1	108.0680	0.000	1	108.0680	0.000	1	108.0680	0.000	1	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	4:3:4:4:	3:1:	C[5]-4:C[5]-4:O-2:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:H-1:	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CC)(OH)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)(H)	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CC)(OH){1|N<2>,1|O<2>,1|S<2>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|H<1>,1|O<2>}	O(N[5]C[5]2)(H)	111.5335	1.860	2	111.5335	3.461	2	111.5335	3.461	2	111.4360	1.759	3	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	4:3:4:4:	3:1:	C[5]-4:C[5]-4:O-2:	C[5]-4:N[5]-3:C-4:P-4:	N[5]-3:H-1:	N[5](C[5]C[5]CP)(C[5]C[5]HH)(OH)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3)	O(N[5]C[5]2)(H)	N[5](C[5]C[5]CP)(C[5]C[5]HH)(OH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3){4|H<1>}	O(N[5]C[5]2)(H)	111.2410	0.000	1	111.2410	0.000	1	111.2410	0.000	1	111.4360	1.759	3	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	4:3:4:4:	3:4:	C[5]-4:C[5]-4:O-2:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:Si-4:	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CC)(OSi)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)(SiC3)	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CC)(OSi){1|C<3>,1|O<2>,1|S<2>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|H<1>,1|O<2>}	O(N[5]C[5]2)(SiC3)	110.0365	1.579	2	110.0365	2.493	2	110.1786	0.521	10	110.1786	0.521	10	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	4:3:4:4:	3:4:	C[5]-4:C[5]-4:O-2:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:Si-4:	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(OSi)	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2	O(N[5]C[5]2)(SiC3)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(OSi){1|O<2>,2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)2{1|C<3>,1|H<1>,1|O<2>}	O(N[5]C[5]2)(SiC3)	110.2141	0.554	8	110.2141	0.307	8	110.1786	0.521	10	110.1786	0.521	10	110.6238	15.847	58	110.7439	16.845	71
542	474	893	0:SP3_SP3_SP3	N[5]	C[5]	O	4:4:2:	4:4:3:1:	3:4:	C[5]-4:C[5]-4:O-2:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2H)(OC)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]O)(H)	O(N[5]C[5]2)(CH3)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2H)(OC){1|O<2>,3|C<3>,5|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]O)(H){3|C<3>,4|H<1>}	O(N[5]C[5]2)(CH3)	110.2630	0.000	1	110.2630	0.000	1	110.2630	0.000	1	110.2630	0.000	1	110.6238	15.847	58	110.7439	16.845	71
542	474	909	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:2:	4:3:4:1:	3:4:	C[5]-4:C[5]-3:S-2:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC)	C[5](C[5]C[6a]2O[5])(N[5]C[5]S)(CCCH)(H)	S(N[5]C[5]2)(CCCH)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC){2|C<3>}	C[5](C[5]C[6a]2O[5])(N[5]C[5]S)(CCCH)(H){1|O<1>,4|C<3>}	S(N[5]C[5]2)(CCCH)	124.7990	0.000	1	124.7990	0.000	1	124.7990	0.000	1	124.7990	0.000	1	124.7990	0.000	1	124.7990	0.000	1
542	474	909	0:SP3_SP3_SP3	N[5]	C[5,5,6]	S	4:4:2:	4:4:3:1:	3:4:	C[5,5,6]-4:S[5]-4:S-2:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]Cl2)(N[5]S[5]S)(H)	S(N[5]C[5,5,6]S[5])(CF3)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC){2|Cl<1>,2|H<1>,3|C<4>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]Cl2)(N[5]S[5]S)(H){2|O<1>,3|C<4>,5|H<1>}	S(N[5]C[5,5,6]S[5])(CF3)	123.9470	0.000	1	123.9470	0.000	1	121.0240	4.729	4	121.0240	4.729	4	121.0240	4.729	4	120.9558	3.570	5
542	474	909	0:SP3_SP3_SP3	N[5]	C[5,5,6]	S	4:4:2:	4:4:3:1:	3:4:	C[5,5,6]-4:S[5]-4:S-2:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]S)(H)	S(N[5]C[5,5,6]S[5])(CF3)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]S)(H){2|O<1>,3|C<4>,5|H<1>}	S(N[5]C[5,5,6]S[5])(CF3)	118.7960	0.000	1	118.7960	0.000	1	121.0240	4.729	4	121.0240	4.729	4	121.0240	4.729	4	120.9558	3.570	5
542	474	909	0:SP3_SP3_SP3	N[5]	C[5,5,6]	S	4:4:2:	4:4:3:1:	3:4:	C[5,5,6]-4:S[5]-4:S-2:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]OO)(N[5]S[5]S)(H)	S(N[5]C[5,5,6]S[5])(CF3)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(SC){2|H<1>,2|O<2>,3|C<4>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]OO)(N[5]S[5]S)(H){2|O<1>,3|C<4>,5|H<1>}	S(N[5]C[5,5,6]S[5])(CF3)	120.6765	0.663	2	120.6765	0.439	2	121.0240	4.729	4	121.0240	4.729	4	121.0240	4.729	4	120.9558	3.570	5
542	474	909	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:2:	4:3:1:1:	3:3:	C[5]-4:C[5]-3:S-2:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:	N[5](C[5]C[5]HH)(C[5]N[5]N)(SN)	C[5](C[5]N[5]HH)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(NCN)	N[5](C[5]C[5]HH)(C[5]N[5]N)(SN){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]S)(H)2{1|C<4>,1|N<2>}	S(N[5]C[5]2)(NCN)	120.6830	0.000	1	120.6830	0.000	1	120.6830	0.000	1	120.6830	0.000	1	120.6830	0.000	1	120.9558	3.570	5
542	474	914	0:SP2_SP2_SP3	N[5,6]	C[5]	N[6]	4:4:2:	3:3:2:2:	3:3:	C[5,6]-4:C[5]-4:N[6]-2:	N[5,6]-3:C[5]-3:C-2:C-2:	N[5,6]-3:C[6]-3:	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(N[6]C[6])	C[5](N[5,6]C[5,6]N[6])(C[5]C[5]C)(CN)2	N[6](N[5,6]C[5,6]C[5])(C[6]C[6,6a]H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(N[6]C[6]){3|C<3>,3|H<1>}	C[5](N[5,6]C[5,6]N[6])(C[5]C[5]C)(CN)2{2|C<3>,3|H<1>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6,6a]H){1|C<4>,1|H<1>,2|C<2>,3|C<3>}	113.4690	0.376	2	113.4690	0.142	2	113.4690	0.142	2	113.4690	0.142	2	113.4690	0.142	2	113.4690	0.142	2
542	474	914	6:SP2_SP2_SP3	N[5,6]	C[5,6]	N[6]	4:3:2:	3:3:3:2:	4:3:	C[5,6]-4:C[5]-3:N[6]-2:	N[5,6]-3:C[6]-3:C[6a]-3:O[5]-2:	C[5,6]-4:N[5,6]-3:	N[5,6](C[5,6]C[6a]C[6]O[5])(C[5]C[6a]C[5])(N[6]C[5,6])	C[5,6](N[5,6]C[5]N[6])(C[6]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5])	N[6](C[5,6]C[5,6]C[5]H)(N[5,6]C[5,6]C[5])	N[5,6](C[5,6]C[6a]C[6]O[5])(C[5]C[6a]C[5])(N[6]C[5,6]){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C[5,6](N[5,6]C[5]N[6])(C[6]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5]){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[6](C[5,6]C[5,6]C[5]H)(N[5,6]C[5,6]C[5]){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	122.2010	0.000	1	122.2010	0.000	1	122.2010	0.000	1	122.2010	0.000	1	119.0450	7.879	3	119.0450	7.879	3
542	474	914	6:SP2_SP2_SP3	N[5,6]	C[5,6]	N[6]	4:4:2:	3:3:4:1:	3:3:	C[5,6]-4:C[5]-4:N[6]-2:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	N[5,6]-3:C[6]-3:	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(N[6]C[6])	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]N[6])(C[5]C[5]HH)(H)	N[6](N[5,6]C[5,6]C[5])(C[6]C[6,6a]H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(N[6]C[6]){3|C<3>,3|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]N[6])(C[5]C[5]HH)(H){1|H<1>,2|C<2>,4|C<3>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6,6a]H){1|C<4>,1|H<1>,2|C<2>,3|C<3>}	117.4670	0.904	2	117.4670	0.817	2	117.4670	0.817	2	117.4670	0.817	2	119.0450	7.879	3	119.0450	7.879	3
542	474	914	6:SP3_SP2_SP3	N[5,6]	C[5,6]	N[6]	4:3:2:	3:4:3:4:	3:3:	C[5,6]-4:C[5]-3:N[6]-2:	C[6,6a]-3:C[5]-4:N[5,6]-3:C-4:	N[5,6]-3:C[6]-3:	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[6a]C[5])(N[6]C[6])	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[5]N[6])(CH3)	N[6](N[5,6]C[5,6]C[5])(C[6]C[6,6a]H)	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[6a]C[5])(N[6]C[6]){3|H<1>,5|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[5]N[6])(CH3){2|H<1>,6|C<3>}	N[6](N[5,6]C[5,6]C[5])(C[6]C[6,6a]H){2|C<4>,4|C<3>}	127.3680	0.000	1	127.3680	0.000	1	127.3680	0.000	1	127.3680	0.000	1	127.3680	0.000	1	127.3680	0.000	1
542	474	924	0:SP2_SP-NON_SP3	N[5]	C[5]	Br	4:3:1:	3:3:4:4:	3:	C[5]-4:C[5]-3:Br-1:	N[5]-3:C[5]-3:C-4:C-4:	N[5]-3:	N[5](C[5]C[5]CC)(C[5]N[5]O)(Br)	C[5](N[5]C[5]Br)(C[5]N[5]O)(CH3)2	Br(N[5]C[5]2)	N[5](C[5]C[5]CC)(C[5]N[5]O)(Br){1|Br<1>,1|O<1>}	C[5](N[5]C[5]Br)(C[5]N[5]O)(CH3)2{1|Br<1>,1|O<1>}	Br(N[5]C[5]2)	124.2280	0.256	3	124.2280	0.066	3	124.2280	0.066	3	124.2280	0.066	3	124.2280	0.066	3	124.2280	0.066	3
542	474	924	0:SP3_SP-NON_SP3	N[5]	C[5]	Br	4:3:1:	3:3:4:1:	3:	C[5]-4:C[5]-3:Br-1:	N[5]-3:C[5]-3:C-4:H-1:	N[5]-3:	N[5](C[5]C[5]CH)(C[5]N[5]O)(Br)	C[5](N[5]C[5]Br)(C[5]N[5]O)(CCHH)(H)	Br(N[5]C[5]2)	N[5](C[5]C[5]CH)(C[5]N[5]O)(Br){1|Br<1>,1|O<1>}	C[5](N[5]C[5]Br)(C[5]N[5]O)(CCHH)(H){1|Br<1>,1|O<1>}	Br(N[5]C[5]2)	120.7700	0.000	1	120.7700	0.000	1	120.7700	0.000	1	120.7700	0.000	1	120.7700	0.000	1	120.7700	0.000	1
542	474	928	5:SP2_SP3_SPD6	N[5,6]	C[5]	Si[5,6,6]	6:3:4:	3:4:1:1:	3:3:2:2:2:2:	Si[5,6,6]-6:C[6]-3:C[5]-4:	N[5,6]-3:C[5]-4:H-1:H-1:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:N-2:N-2:	N[5,6](Si[5,6,6]N[5,6]O[6]2NN)(C[6]C[6,6a]C[6a])(C[5]C[5]HH)	C[5](N[5,6]Si[5,6,6]C[6])(C[5]N[5,6]HH)(H)2	Si[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(NC)2	N[5,6](Si[5,6,6]N[5,6]O[6]2NN)(C[6]C[6,6a]C[6a])(C[5]C[5]HH){2|H<1>,6|C<3>}	C[5](N[5,6]Si[5,6,6]C[6])(C[5]N[5,6]HH)(H)2{2|N<2>,2|O<2>,3|C<3>}	Si[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(NC)2{4|H<1>,6|C<3>}	113.1340	1.133	4	113.1340	1.284	4	113.1340	1.284	4	113.1340	1.284	4	112.9011	1.376	7	112.6956	1.392	11
542	474	928	5:SP2_SP3_SPD6	N[5,6]	C[5]	Si[5,6,6]	6:3:4:	3:4:1:1:	3:3:2:2:4:2:	Si[5,6,6]-6:C[6]-3:C[5]-4:	N[5,6]-3:C[5]-4:H-1:H-1:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:C-4:N-2:	N[5,6](Si[5,6,6]N[5,6]O[6]2CN)(C[6]C[6,6a]C[6a])(C[5]C[5]HH)	C[5](N[5,6]Si[5,6,6]C[6])(C[5]N[5,6]HH)(H)2	Si[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(CH3)(NC)	N[5,6](Si[5,6,6]N[5,6]O[6]2CN)(C[6]C[6,6a]C[6a])(C[5]C[5]HH){2|H<1>,6|C<3>}	C[5](N[5,6]Si[5,6,6]C[6])(C[5]N[5,6]HH)(H)2{1|C<4>,1|N<2>,2|O<2>,3|C<3>}	Si[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(CH3)(NC){4|H<1>,6|C<3>}	112.2030	1.731	2	112.2030	2.996	2	112.2030	2.996	2	112.2030	2.996	2	112.9011	1.376	7	112.6956	1.392	11
542	474	928	5:SP2_SP3_SPD6	N[5,6]	C[5]	Si[5,6,6]	6:4:3:	3:4:1:1:	3:3:2:2:2:2:	Si[5,6,6]-6:C[5]-4:C[6]-3:	N[5,6]-3:C[5]-4:H-1:H-1:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:N-2:N-2:	N[5,6](Si[5,6,6]N[5,6]O[6]2NN)(C[5]C[5]HH)(C[6]C[6]C)	C[5](N[5,6]Si[5,6,6]C[6])(C[5]N[5,6]HH)(H)2	Si[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6])2(NC)2	N[5,6](Si[5,6,6]N[5,6]O[6]2NN)(C[5]C[5]HH)(C[6]C[6]C){3|C<3>,3|H<1>}	C[5](N[5,6]Si[5,6,6]C[6])(C[5]N[5,6]HH)(H)2{1|C<4>,2|C<3>,2|N<2>,2|O<2>}	Si[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6])2(NC)2{2|C<3>,4|C<4>,4|H<1>}	113.3660	0.000	1	113.3660	0.000	1	113.3660	0.000	1	113.3660	0.000	1	112.9011	1.376	7	112.6956	1.392	11
542	474	928	5:SP2_SP3_SPD6	N[5]	C[5]	Si[5,6,6]	6:3:4:	3:4:1:1:	3:3:2:2:3:3:	Si[5,6,6]-6:C[6a]-3:C[5]-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:N[5]-3:O[6]-2:O[6]-2:N[6]-3:N[6]-3:	N[5](Si[5,6,6]N[5]N[6]2O[6]2)(C[6a]C[6a]2)(C[5]C[5]HH)	C[5](N[5]Si[5,6,6]C[6a])(C[5]N[5]HH)(H)2	Si[5,6,6](N[5]C[6a]C[5])2(O[6]C[6,6a])2(N[6]C[6]C)2	N[5](Si[5,6,6]N[5]N[6]2O[6]2)(C[6a]C[6a]2)(C[5]C[5]HH){2|C<4>,4|H<1>,7|C<3>}	C[5](N[5]Si[5,6,6]C[6a])(C[5]N[5]HH)(H)2{2|N<3>,2|O<2>,3|C<3>}	Si[5,6,6](N[5]C[6a]C[5])2(O[6]C[6,6a])2(N[6]C[6]C)2{10|C<3>,4|H<1>}	112.3360	1.272	4	112.3360	1.618	4	112.3360	1.618	4	112.3360	1.618	4	112.3360	1.618	4	112.6956	1.392	11
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6,6a]-3:N[5,5]-3:C[5,6]-4:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(COO)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(H)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(COO){1|P<3>,2|C<3>,3|H<1>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(H){1|P<3>,2|C<3>,3|H<1>}	C(N[5,5]C[5,5,6]2)(OC)(O)	121.7660	0.000	1	121.7660	0.000	1	123.9915	9.906	2	123.9915	9.906	2	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6,6a]-3:N[5,5]-3:C[5,6]-4:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(COO)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HP)(H)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(COO){1|P<3>,2|C<3>,3|H<1>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HP)(H){2|C<3>,4|H<1>}	C(N[5,5]C[5,5,6]2)(OC)(O)	126.2170	0.000	1	126.2170	0.000	1	123.9915	9.906	2	123.9915	9.906	2	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6,6a]-3:C[3,5,6]-4:N[5,5]-3:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]H)2(COO)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]H)(N[5,5]C[5,5,6]C)(H)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]H)2(COO){1|C<4>,2|C<3>,2|H<1>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]C[3]H)(N[5,5]C[5,5,6]C)(H){3|C<3>,4|H<1>}	C(N[5,5]C[5,5,6]2)(OC)(O)	121.7360	1.926	2	121.7360	3.710	2	121.7360	3.710	2	121.7360	3.710	2	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6,6a]-3:C[3,5,6]-4:N[5,5]-3:H-1:	N[5,5]-3:C[6a]-3:O-1:	N[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C)(C[5,5,6]C[5,6,6a]C[3,5,6]H)(CC[6a]O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]O[3]H)(N[5,5]C[5,5,6]C)(H)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C)(C[5,5,6]C[5,6,6a]C[3,5,6]H)(CC[6a]O){1|O<2>,2|C<3>,2|H<1>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]O[3]H)(N[5,5]C[5,5,6]C)(H){2|H<1>,3|C<3>}	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	125.0100	0.000	1	125.0100	0.000	1	125.0100	0.000	1	125.0100	0.000	1	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:3:3:	3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6,6a]-3:C[3,5,6]-4:N[5,5]-3:C-3:	N[5,5]-3:C[6a]-3:O-1:	N[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C)(C[5,5,6]C[5,6,6a]C[3,5,6]H)(CC[6a]O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]O[3]H)(N[5,5]C[5,5,6]C)(CCO)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C)(C[5,5,6]C[5,6,6a]C[3,5,6]H)(CC[6a]O){1|O<2>,2|C<3>,2|H<1>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]O[3]H)(N[5,5]C[5,5,6]C)(CCO){2|C<3>,3|H<1>}	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	118.1150	0.000	1	118.1150	0.000	1	118.1150	0.000	1	118.1150	0.000	1	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){1|C<4>,4|H<1>}	C(N[5,5]C[5,5,6]2)(OC)(O)	121.2820	0.000	1	121.2820	0.000	1	122.5120	3.701	3	122.5120	3.701	3	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6]2H)2(COO)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2H)2(COO){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){5|H<1>}	C(N[5,5]C[5,5,6]2)(OC)(O)	124.7290	0.000	1	124.7290	0.000	1	122.5120	3.701	3	122.5120	3.701	3	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6]2H)2(COO)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2H)2(COO){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H){1|C<3>,4|H<1>}	C(N[5,5]C[5,5,6]2)(OC)(O)	121.5250	0.000	1	121.5250	0.000	1	122.5120	3.701	3	122.5120	3.701	3	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	N[5,5]-3:C[6a]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O){8|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H){5|H<1>}	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	125.1172	4.301	4	125.1172	18.499	4	125.1172	18.499	4	128.5554	10.831	14	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	N[5,5]-3:C[6a]-3:S-1:	N[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]S)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(S)	N[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]S){8|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H){5|H<1>}	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(S)	129.9307	1.457	10	129.9307	2.123	10	129.9307	2.123	10	128.5554	10.831	14	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	3:4:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:Br-1:	N[5,5]-3:C-4:O-1:	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CCO)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(Br)	C(N[5,5]C[5,5,6]2)(CH3)(O)	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CCO){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(Br){1|C<3>,4|H<1>}	C(N[5,5]C[5,5,6]2)(CH3)(O)	129.7430	0.000	1	129.7430	0.000	1	129.7430	0.000	1	128.1615	5.002	2	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	3:4:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	N[5,5]-3:C-4:O-1:	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CCO)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(N[5,5]C[5,5,6]2)(CH3)(O)	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CCO){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){1|Br<1>,4|H<1>}	C(N[5,5]C[5,5,6]2)(CH3)(O)	126.5800	0.000	1	126.5800	0.000	1	126.5800	0.000	1	128.1615	5.002	2	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	4:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:N[5,5]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){1|C<4>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	129.6000	0.000	1	129.6000	0.000	1	130.0190	1.797	3	130.0190	1.797	3	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	4:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:N[5,5]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H)	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	130.2285	1.825	2	130.2285	3.331	2	130.0190	1.797	3	130.0190	1.797	3	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:4:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CHHO)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CHHO){1|C<3>,4|H<1>}	C(N[5,5]C[5,5,6]2)(OC)(O)	125.0000	0.000	1	125.0000	0.000	1	125.0000	0.000	1	125.0000	0.000	1	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:4:	3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	N[5,5]-3:C[6a]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CH3)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|Br<1>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CH3){1|Br<1>,4|H<1>}	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	125.4010	0.000	1	125.4010	0.000	1	125.4010	0.000	1	125.4010	0.000	1	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:4:	4:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:N[5,5]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO)	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO){5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	129.9695	0.870	2	129.9695	0.758	2	130.1777	0.509	3	130.1777	0.509	3	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:4:	4:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:N[5,5]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CHHO)	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CHHO){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	130.5940	0.000	1	130.5940	0.000	1	130.1777	0.509	3	130.1777	0.509	3	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6]-4:N[5,5]-3:C[5,6]-4:H-1:	N[5,5]-3:C[6a]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O)	C[5,5,6](C[5,6]C[5,6]BrH)(N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(H)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|Br<1>,7|H<1>}	C[5,5,6](C[5,6]C[5,6]BrH)(N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(H){1|C<4>,4|H<1>}	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	125.0280	0.000	1	125.0280	0.000	1	125.0280	0.000	1	125.0280	0.000	1	126.8892	14.925	34	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[4,5,5]-4:C[5,5]-4:C-3:	C[4,5,5]-4:N[5,5]-3:H-1:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(COO)	C[5,5](C[4,5,5]C[4,5]2H)(N[5,5]C[4,5,5]C)(H)2	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(COO){1|C<3>,4|H<1>}	C[5,5](C[4,5,5]C[4,5]2H)(N[5,5]C[4,5,5]C)(H)2{1|C<3>,4|H<1>}	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	126.5145	2.879	2	123.7057	13.320	4	123.7057	13.320	4	123.7057	13.320	4	126.5164	12.619	9	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[4,5,5]-4:C[5,5]-4:C-3:	C[4,5,5]-4:N[5,5]-3:H-1:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(COO)	C[5,5](C[4,5,5]C[4,5]2H)(N[5,5]C[4,5,5]C)(H)2	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(COO){1|N<3>,4|H<1>}	C[5,5](C[4,5,5]C[4,5]2H)(N[5,5]C[4,5,5]C)(H)2{1|N<3>,4|H<1>}	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	120.8970	0.344	2	123.7057	13.320	4	123.7057	13.320	4	123.7057	13.320	4	126.5164	12.619	9	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[4,5,5]-4:C[5,5]-4:C-3:	C[4,5,5]-4:N[5,5]-3:H-1:H-1:	N[5,5]-3:C-4:O-1:	N[5,5](C[4,5,5]C[4,5]2C)(C[5,5]C[4,5,5]HH)(CCO)	C[5,5](C[4,5,5]C[4,5]2F)(N[5,5]C[4,5,5]C)(H)2	C(N[5,5]C[4,5,5]C[5,5])(CH3)(O)	N[5,5](C[4,5,5]C[4,5]2C)(C[5,5]C[4,5,5]HH)(CCO){1|F<1>,4|H<1>}	C[5,5](C[4,5,5]C[4,5]2F)(N[5,5]C[4,5,5]C)(H)2{1|C<3>,4|H<1>}	C(N[5,5]C[4,5,5]C[5,5])(CH3)(O)	127.6570	0.000	1	127.6570	0.000	1	128.5590	1.627	2	128.7650	1.027	5	126.5164	12.619	9	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[4,5,5]-4:C[5,5]-4:C-3:	C[4,5,5]-4:N[5,5]-3:H-1:H-1:	N[5,5]-3:C-4:O-1:	N[5,5](C[4,5,5]C[4,5]2C)(C[5,5]C[4,5,5]HH)(CCO)	C[5,5](C[4,5,5]C[4,5]2H)(N[5,5]C[4,5,5]C)(H)2	C(N[5,5]C[4,5,5]C[5,5])(CH3)(O)	N[5,5](C[4,5,5]C[4,5]2C)(C[5,5]C[4,5,5]HH)(CCO){5|H<1>}	C[5,5](C[4,5,5]C[4,5]2H)(N[5,5]C[4,5,5]C)(H)2{1|C<3>,4|H<1>}	C(N[5,5]C[4,5,5]C[5,5])(CH3)(O)	129.4610	0.000	1	129.4610	0.000	1	128.5590	1.627	2	128.7650	1.027	5	126.5164	12.619	9	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,5]	C[5,5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[4,5,5]-4:C[5,5]-4:C-3:	C[4,5,5]-4:N[5,5]-3:H-1:H-1:	N[5,5]-3:C[4,5]-4:O-1:	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(CC[4,5]O)	C[5,5](C[4,5,5]C[4,5]2H)(N[5,5]C[4,5,5]C)(H)2	C(N[5,5]C[4,5,5]C[5,5])(C[4,5]C[4,5,5]2H)(O)	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(CC[4,5]O){1|C<3>,4|H<1>}	C[5,5](C[4,5,5]C[4,5]2H)(N[5,5]C[4,5,5]C)(H)2{1|C<3>,4|H<1>}	C(N[5,5]C[4,5,5]C[5,5])(C[4,5]C[4,5,5]2H)(O)	128.9023	1.082	3	128.9023	1.171	3	128.9023	1.171	3	128.7650	1.027	5	126.5164	12.619	9	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[3,5,6]-4:C[5,5]-4:N[5,6]-3:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[3,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO)	C[5,5,6](C[3,5,6]C[3,5,6]O[3]H)(C[5,5]C[5,5,6]HH)(N[5,6]C[5,6]C)(H)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[3,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO){1|C<4>,1|O<2>,4|H<1>}	C[5,5,6](C[3,5,6]C[3,5,6]O[3]H)(C[5,5]C[5,5,6]HH)(N[5,6]C[5,6]C)(H){1|O<1>,2|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	120.5490	0.000	1	120.5490	0.000	1	120.5490	0.000	1	119.8785	2.938	8	121.8612	9.832	16	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5,6]-4:C[5,5]-4:N[5,6]-3:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HH)(N[5,6]C[5,6]C)(H)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO){1|C<3>,1|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HH)(N[5,6]C[5,6]C)(H){1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	119.3410	0.000	1	119.3410	0.000	1	120.6634	0.573	5	119.8785	2.938	8	121.8612	9.832	16	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,5,6]-4:C[5,5]-4:N[5,6]-3:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO)	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5]C[5,5,6]BrH)(N[5,6]C[5,6]C)(H)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO){1|Br<1>,1|C<4>,1|O<2>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]O[5]H)(C[5,5]C[5,5,6]BrH)(N[5,6]C[5,6]C)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	120.9940	0.187	4	120.9940	0.035	4	120.6634	0.573	5	119.8785	2.938	8	121.8612	9.832	16	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5,6]-4:N[5,6]-3:C-3:	C[3,5,5]-4:C[5,6]-4:N[5,6]-3:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO)	C[5,5,6](C[3,5,5]C[5,5,6]C[3]2)(C[5,6]C[5,6]C[6a]H)(N[5,6]N[5,6]C)(H)	C(N[5,6]C[5,5,6]N[5,6])(OC)(O)	N[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO){1|C<3>,2|H<1>,3|C<4>}	C[5,5,6](C[3,5,5]C[5,5,6]C[3]2)(C[5,6]C[5,6]C[6a]H)(N[5,6]N[5,6]C)(H){3|C<3>,7|H<1>}	C(N[5,6]C[5,5,6]N[5,6])(OC)(O)	119.0280	0.000	1	119.0280	0.000	1	117.5810	4.188	2	119.8785	2.938	8	121.8612	9.832	16	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5,6]-4:N[5,6]-3:C-3:	C[3,5,5]-4:C[5,6]-4:N[5,6]-3:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO)	C[5,5,6](C[3,5,5]C[5,5,6]C[3]2)(C[5,6]C[5,6]HH)(N[5,6]N[5,6]C)(H)	C(N[5,6]C[5,5,6]N[5,6])(OC)(O)	N[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO){3|C<4>,3|H<1>}	C[5,5,6](C[3,5,5]C[5,5,6]C[3]2)(C[5,6]C[5,6]HH)(N[5,6]N[5,6]C)(H){2|C<3>,6|H<1>}	C(N[5,6]C[5,5,6]N[5,6])(OC)(O)	116.1340	0.000	1	116.1340	0.000	1	117.5810	4.188	2	119.8785	2.938	8	121.8612	9.832	16	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,5,6]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5]-4:C[5,6]-3:N[5,6]-3:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]O[5,6]O)(N[5,6]C[5,6]C)(H)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO){1|O<1>,1|O<2>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]O[5,6]O)(N[5,6]C[5,6]C)(H){3|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	122.9750	0.893	3	122.9750	0.798	3	122.4414	0.934	5	122.4414	0.934	5	121.8612	9.832	16	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,5,6]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5]-4:C[5,6]-3:N[5,6]-3:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]S[5,6]O)(N[5,6]C[5,6]C)(H)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO){1|O<1>,1|S<2>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]S[5,6]O)(N[5,6]C[5,6]C)(H){3|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	121.6410	0.057	2	121.6410	0.003	2	122.4414	0.934	5	122.4414	0.934	5	121.8612	9.832	16	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5]-4:C[5,6]-4:N[5,6]-3:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]O[5,6]HH)(N[5,6]C[5,6]C)(H)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO){1|O<2>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]O[5,6]HH)(N[5,6]C[5,6]C)(H){3|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	121.4580	0.000	1	121.4580	0.000	1	121.4580	0.000	1	125.2710	29.078	2	121.8612	9.832	16	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,6]-4:C[5,5]-4:N[5,6]-3:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)	C[5,5,6](C[5,6]C[5,6]C[6]H)(C[5,5]C[5,5,6]HH)(N[5,6]C[5,6]C)(H)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO){1|C<3>,1|C<4>,4|H<1>}	C[5,5,6](C[5,6]C[5,6]C[6]H)(C[5,5]C[5,5,6]HH)(N[5,6]C[5,6]C)(H){2|C<3>,5|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	129.0840	0.000	1	129.0840	0.000	1	129.0840	0.000	1	125.2710	29.078	2	121.8612	9.832	16	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:2:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,6]-4:C[5,5]-4:N[5,6]-3:H-1:	N[5,6]-3:C-4:O-2:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCO)	C[5,5,6](C[5,6]O[5,6]N[6a]H)(C[5,5]C[5,5,6]HO)(N[5,6]C[5,6]C)(H)	C(N[5,6]C[5,5,6]C[5,6])(CCHH)(OCu)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCO){1|C<4>,1|N<3>,2|H<1>,2|O<2>}	C[5,5,6](C[5,6]O[5,6]N[6a]H)(C[5,5]C[5,5,6]HO)(N[5,6]C[5,6]C)(H){1|C<4>,2|C<3>,2|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(CCHH)(OCu)	128.0020	0.000	1	128.0020	0.000	1	128.0020	0.000	1	128.0020	0.000	1	121.8612	9.832	16	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	3:4:4:1:	3:2:1:	C[5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,6]C[5]C[6]H)2(COO)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]CH)(H)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO){1|C<3>,2|C<4>,6|H<1>}	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,3|H<1>}	C(N[5,6]C[5,6]2)(OC)(O)	127.1255	4.675	2	127.1255	21.853	2	126.8724	9.680	8	126.5685	9.429	10	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	3:4:4:1:	3:2:1:	C[5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,6]C[5]C[6]H)2(COO)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]FH)(H)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO){1|C<3>,1|F<1>,7|H<1>}	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]FH)(H){1|C<4>,1|O<1>,3|H<1>}	C(N[5,6]C[5,6]2)(OC)(O)	128.7780	0.000	1	128.7780	0.000	1	126.8724	9.680	8	126.5685	9.429	10	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	3:4:4:1:	3:2:1:	C[5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,6]C[5]C[6]H)2(COO)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO){1|C<3>,1|F<1>,7|H<1>}	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,3|H<1>}	C(N[5,6]C[5,6]2)(OC)(O)	123.0250	0.000	1	123.0250	0.000	1	126.8724	9.680	8	126.5685	9.429	10	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	3:4:4:1:	3:2:1:	C[5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,6]C[5]C[6]H)2(COO)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HO)(H)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO){1|C<4>,2|O<2>,6|H<1>}	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HO)(H){1|C<4>,1|O<2>,4|H<1>}	C(N[5,6]C[5,6]2)(OC)(O)	128.8320	0.000	1	128.8320	0.000	1	126.8724	9.680	8	126.5685	9.429	10	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	3:4:4:1:	3:2:1:	C[5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,6]C[5]C[6]H)2(COO)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]O[6]HH)(H)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO){1|C<3>,1|O<2>,7|H<1>}	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]O[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C(N[5,6]C[5,6]2)(OC)(O)	128.6720	0.168	2	128.6720	0.028	2	126.8724	9.680	8	126.5685	9.429	10	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	3:4:4:1:	3:2:1:	C[5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,6]C[5]C[6]H)2(COO)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HO)(C[6]C[6]HH)(H)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO){1|C<4>,2|O<2>,6|H<1>}	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HO)(C[6]C[6]HH)(H){1|C<4>,5|H<1>}	C(N[5,6]C[5,6]2)(OC)(O)	122.7490	0.000	1	122.7490	0.000	1	126.8724	9.680	8	126.5685	9.429	10	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	3:4:4:1:	3:2:1:	C[5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[6]-4:C[5]-4:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,6]C[5]C[6]H)2(COO)	C[5,6](N[5,6]C[5,6]C)(C[6]C[3,6]HH)(C[5]C[5]HH)(H)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO){1|C<4>,8|H<1>}	C[5,6](N[5,6]C[5,6]C)(C[6]C[3,6]HH)(C[5]C[5]HH)(H){1|O<2>,2|C<4>,3|H<1>}	C(N[5,6]C[5,6]2)(OC)(O)	125.3530	3.661	2	125.3530	13.406	2	125.3530	13.406	2	126.5685	9.429	10	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	3:4:4:1:	3:3:1:	C[5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	C[6a]-3:N[5,6]-3:O-1:	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CC[6a]O)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(C[6a]C[6a]N[6a])(N[5,6]C[5,6]2)(O)	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CC[6a]O){1|C<4>,8|H<1>}	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[6a]C[6a]N[6a])(N[5,6]C[5,6]2)(O)	126.3270	0.000	1	126.3270	0.000	1	126.3270	0.000	1	126.3270	0.000	1	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	3:4:4:1:	3:4:1:	C[5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	N[5,6]-3:C-4:O-1:	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CCO)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]CC)(C[6]C[6]HH)(H)	C(N[5,6]C[5,6]2)(CCHN)(O)	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CCO){3|C<4>,6|H<1>}	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]CC)(C[6]C[6]HH)(H){2|C<4>,4|H<1>}	C(N[5,6]C[5,6]2)(CCHN)(O)	127.1330	0.000	1	127.1330	0.000	1	127.1330	0.000	1	127.1330	0.000	1	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	3:4:4:3:	3:3:1:	C[5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[5]-4:C[6]-4:C-3:	C[6a]-3:N[5,6]-3:O-1:	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CC[6a]O)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	C(C[6a]C[6a]N[6a])(N[5,6]C[5,6]2)(O)	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CC[6a]O){1|C<4>,8|H<1>}	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<4>,5|H<1>}	C(C[6a]C[6a]N[6a])(N[5,6]C[5,6]2)(O)	119.3350	0.000	1	119.3350	0.000	1	119.3350	0.000	1	119.3350	0.000	1	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	3:4:4:4:	3:4:1:	C[5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[5]-4:C[6]-4:C-4:	N[5,6]-3:C-4:O-1:	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CCO)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3)	C(N[5,6]C[5,6]2)(CCHN)(O)	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CCO){3|C<4>,6|H<1>}	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(CH3){3|C<4>,3|H<1>}	C(N[5,6]C[5,6]2)(CCHN)(O)	126.1850	0.000	1	126.1850	0.000	1	126.1850	0.000	1	126.1850	0.000	1	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:N[5,6]-3:H-1:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(H)2	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(H)2{1|C<4>,5|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	121.4890	0.000	1	121.4890	0.000	1	126.2023	4.942	7	126.2023	4.942	7	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:N[5,6]-3:H-1:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)	C[5,6](C[5,5,6]C[5,5]O[5,6]H)(N[5,6]C[5,5,6]C)(H)2	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO){1|O<1>,1|O<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]O[5,6]H)(N[5,6]C[5,5,6]C)(H)2{1|C<3>,3|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	127.3473	0.358	3	127.2235	0.147	4	126.2023	4.942	7	126.2023	4.942	7	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:N[5,6]-3:H-1:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)	C[5,6](C[5,5,6]C[5,5]O[5,6]H)(N[5,6]C[5,5,6]C)(H)2	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO){1|O<2>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]O[5,6]H)(N[5,6]C[5,5,6]C)(H)2{1|C<4>,3|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	126.8520	0.000	1	127.2235	0.147	4	126.2023	4.942	7	126.2023	4.942	7	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:N[5,6]-3:H-1:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)	C[5,6](C[5,5,6]C[5,5]S[5,6]H)(N[5,6]C[5,5,6]C)(H)2	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO){1|O<1>,1|S<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]S[5,6]H)(N[5,6]C[5,5,6]C)(H)2{1|C<3>,3|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	126.5165	1.621	2	126.5165	2.629	2	126.2023	4.942	7	126.2023	4.942	7	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	4:3:1:1:	3:4:2:	C[5,5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:N[5,6]-3:H-1:H-1:	N[5,6]-3:C-4:O-2:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCO)	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(N[5,6]C[5,5,6]C)(H)2	C(N[5,6]C[5,5,6]C[5,6])(CCHH)(OCu)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCO){1|C<4>,1|N<3>,2|H<1>,2|O<2>}	C[5,6](C[5,5,6]C[5,5]O[5,6]C)(N[5,6]C[5,5,6]C)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(CCHH)(OCu)	121.7420	0.000	1	121.7420	0.000	1	121.7420	0.000	1	121.7420	0.000	1	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5,6]-4:C[5,6]-4:C-3:	C[5]-4:N[5,6]-3:C[6]-4:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,6]C[5]C[6]H)2(COO)	C[5,6](C[5]C[6a]C[5]H)(N[5,6]C[5,6]C)(C[6]O[6]HH)(H)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO){1|C<3>,1|O<2>,7|H<1>}	C[5,6](C[5]C[6a]C[5]H)(N[5,6]C[5,6]C)(C[6]O[6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C(N[5,6]C[5,6]2)(OC)(O)	124.5940	0.284	2	124.5940	0.081	2	124.5940	0.081	2	124.5940	0.081	2	125.7921	8.044	24	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[3x5,6]	C	4:3:3:	4:4:2:3:	3:2:1:	C[3x5,6]-4:C[5,6a]-3:C-3:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(C[5,6a]C[5,6a]C[6a])(COO)	C[3x5,6](C[5,5,6]C[5,6a]C[5,6]C)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(N[5]C[5,6a]C)	C(N[5]C[3x5,6]C[5,6a])(OC)(O)	N[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(C[5,6a]C[5,6a]C[6a])(COO){3|C<3>,3|C<4>,3|H<1>}	C[3x5,6](C[5,5,6]C[5,6a]C[5,6]C)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(N[5]C[5,6a]C){3|C<3>,3|H<1>}	C(N[5]C[3x5,6]C[5,6a])(OC)(O)	121.7150	0.000	1	121.7150	0.000	1	121.7150	0.000	1	121.7150	0.000	1	123.6850	7.762	2	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[3x5,6]	C	4:3:3:	4:4:3:3:	3:2:1:	C[3x5,6]-4:C[5,6a]-3:C-3:	C[5,5,6]-4:C[5,6]-4:N[5]-3:N[5,5]-3:	N[5]-3:O-2:O-1:	N[5](C[3x5,6]C[5,5,6]C[5,6]N[5,5])(C[5,6a]C[5,6a]C[6a])(COO)	C[3x5,6](C[5,5,6]C[5,6a]C[5]C[6])(C[5,6]C[5]C[6]H)(N[5]C[5,6a]C)(N[5,5]C[5]2)	C(N[5]C[3x5,6]C[5,6a])(OC)(O)	N[5](C[3x5,6]C[5,5,6]C[5,6]N[5,5])(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,4|C<3>,4|C<4>}	C[3x5,6](C[5,5,6]C[5,6a]C[5]C[6])(C[5,6]C[5]C[6]H)(N[5]C[5,6a]C)(N[5,5]C[5]2){1|O<2>,4|C<3>,8|H<1>}	C(N[5]C[3x5,6]C[5,6a])(OC)(O)	125.6550	0.000	1	125.6550	0.000	1	125.6550	0.000	1	125.6550	0.000	1	123.6850	7.762	2	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[3x5]	C	4:3:3:	3:4:3:2:	3:3:1:	C[3x5]-4:C[5]-3:C-3:	C[5,6a]-3:C[3x5]-4:N[5]-3:O[5]-2:	N[5]-3:C-3:H-1:	N[5](C[3x5]C[5,6a]C[3x5]O[5])(C[5]C[5]C)(CCH)	C[3x5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5]3)(N[5]C[5]C)(O[5]C[5])	C(N[5]C[3x5]C[5])(CCH)(H)	N[5](C[3x5]C[5,6a]C[3x5]O[5])(C[5]C[5]C)(CCH){6|C<3>}	C[3x5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5]3)(N[5]C[5]C)(O[5]C[5]){1|C<2>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C(N[5]C[3x5]C[5])(CCH)(H)	123.7210	0.000	1	123.7210	0.000	1	123.7210	0.000	1	123.7210	0.000	1	125.5550	3.461	6	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[3x5]	C	4:4:3:	4:4:3:3:	3:2:1:	C[3x5]-4:C[5]-4:C-3:	C[3x5]-4:C[5,6]-4:N[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5]C[5]HH)(COO)	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]H)(N[5]C[5]C)	C(N[5]C[3x5]C[5])(OC)(O)	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5]C[5]HH)(COO){2|C<4>,3|C<3>,4|H<1>}	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]H)(N[5]C[5]C){1|C<4>,4|C<3>,7|H<1>}	C(N[5]C[3x5]C[5])(OC)(O)	126.9970	0.235	2	126.9970	0.055	2	127.2267	0.186	3	127.2267	0.186	3	125.5550	3.461	6	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[3x5]	C	4:4:3:	4:4:3:3:	3:2:1:	C[3x5]-4:C[5]-4:C-3:	C[3x5]-4:C[5,6]-4:N[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5]C[5]HH)(COO)	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]S)(N[5]C[5]C)	C(N[5]C[3x5]C[5])(OC)(O)	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5]C[5]HH)(COO){1|S<4>,2|C<4>,3|C<3>,3|H<1>}	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]S)(N[5]C[5]C){1|C<4>,4|C<3>,7|H<1>}	C(N[5]C[3x5]C[5])(OC)(O)	127.6860	0.000	1	127.6860	0.000	1	127.2267	0.186	3	127.2267	0.186	3	125.5550	3.461	6	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[3x5]	C	4:4:3:	4:4:4:3:	3:3:1:	C[3x5]-4:C[5]-4:C-3:	C[5,5]-4:C[5,5]-4:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:	N[5](C[3x5]C[5,5]2C[5])(C[5]C[5]HH)(CC[6a]O)	C[3x5](C[5,5]C[5]2H)2(C[5]C[5]CH)(N[5]C[5]C)	C(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)	N[5](C[3x5]C[5,5]2C[5])(C[5]C[5]HH)(CC[6a]O){5|C<4>,5|H<1>}	C[3x5](C[5,5]C[5]2H)2(C[5]C[5]CH)(N[5]C[5]C){12|H<1>}	C(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)	123.9645	0.357	2	123.9645	0.128	2	123.9645	0.128	2	123.9645	0.128	2	125.5550	3.461	6	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,3x6]	C	4:3:3:	4:4:3:3:	3:2:1:	C[5,3x6]-4:C[5]-3:C-3:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]N[5]O)(COO)	C[5,3x6](C[5,6,6]C[6,6]N[5]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[5]C[5]C)	C(N[5]C[5,3x6]C[5])(OC)(O)	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]N[5]O)(COO){1|C<3>,2|C<4>,5|H<1>}	C[5,3x6](C[5,6,6]C[6,6]N[5]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[5]C[5]C){1|C<4>,1|O<1>,6|H<1>}	C(N[5]C[5,3x6]C[5])(OC)(O)	120.7150	0.000	1	120.7150	0.000	1	120.7150	0.000	1	120.7150	0.000	1	123.2610	12.964	2	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,3x6]	C	4:3:3:	4:4:4:3:	3:2:1:	C[5,3x6]-4:C[5,6a]-3:C-3:	C[5,5,6,6]-4:C[6,6]-4:C[6,6]-4:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,3x6]C[5,5,6,6]C[6,6]2)(C[5,6a]C[5,6a]C[6a])(COO)	C[5,3x6](C[5,5,6,6]C[5,3x6]C[5,6a]C[5])(C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(N[5]C[5,6a]C)	C(N[5]C[5,3x6]C[5,6a])(OC)(O)	N[5](C[5,3x6]C[5,5,6,6]C[6,6]2)(C[5,6a]C[5,6a]C[6a])(COO){3|C<3>,4|C<4>,4|H<1>}	C[5,3x6](C[5,5,6,6]C[5,3x6]C[5,6a]C[5])(C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)(N[5]C[5,6a]C){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C(N[5]C[5,3x6]C[5,6a])(OC)(O)	125.8070	0.000	1	125.8070	0.000	1	125.8070	0.000	1	125.8070	0.000	1	123.2610	12.964	2	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,4x6]	C	4:3:3:	4:4:4:3:	3:2:1:	C[5,4x6]-4:C[5,6a]-3:C-3:	C[5,5,3x6]-4:C[3x6]-4:C[6,6]-4:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,4x6]C[5,5,3x6]C[3x6]C[6,6])(C[5,6a]C[5,6a]2)(COO)	C[5,4x6](C[5,5,3x6]C[5,3x6]C[5,6a]C[5,6])(C[3x6]C[6,6]O[6]O)(C[6,6]C[6,6]HH)(N[5]C[5,6a]C)	C(N[5]C[5,4x6]C[5,6a])(OC)(O)	N[5](C[5,4x6]C[5,5,3x6]C[3x6]C[6,6])(C[5,6a]C[5,6a]2)(COO){2|C<3>,2|H<1>,3|O<2>,4|C<4>}	C[5,4x6](C[5,5,3x6]C[5,3x6]C[5,6a]C[5,6])(C[3x6]C[6,6]O[6]O)(C[6,6]C[6,6]HH)(N[5]C[5,6a]C){1|N<3>,2|C<4>,3|C<3>,6|H<1>}	C(N[5]C[5,4x6]C[5,6a])(OC)(O)	125.4510	0.000	1	125.4510	0.000	1	125.4510	0.000	1	125.4510	0.000	1	125.4510	0.000	1	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,3x6]	C	4:3:3:	4:4:4:3:	3:2:1:	C[5,5,3x6]-4:C[5,6a]-3:C-3:	C[3x5,6,6]-4:C[5,6,6]-4:C[6,6]-4:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5,3x6]C[3x5,6,6]C[5,6,6]C[6,6])(C[5,6a]C[5,6a]C[6a])(COO)	C[5,5,3x6](C[3x5,6,6]C[5,3x6]C[5,6a]C[5,5])(C[5,6,6]C[6,6]C[5]O)(C[6,6]C[6,6]HH)(N[5]C[5,6a]C)	C(N[5]C[5,5,3x6]C[5,6a])(OC)(O)	N[5](C[5,5,3x6]C[3x5,6,6]C[5,6,6]C[6,6])(C[5,6a]C[5,6a]C[6a])(COO){1|O<2>,3|C<3>,3|H<1>,4|C<4>}	C[5,5,3x6](C[3x5,6,6]C[5,3x6]C[5,6a]C[5,5])(C[5,6,6]C[6,6]C[5]O)(C[6,6]C[6,6]HH)(N[5]C[5,6a]C){1|N<3>,1|O<1>,2|C<3>,2|C<4>,6|H<1>}	C(N[5]C[5,5,3x6]C[5,6a])(OC)(O)	122.8430	0.000	1	122.8430	0.000	1	122.8430	0.000	1	122.8430	0.000	1	122.8430	0.000	1	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6,6]	C	4:2:3:	4:3:4:3:	3:3:1:	C[5,5,6,6]-4:N[5]-2:C-3:	C[5,5,6,6]-4:C[5,6,6a]-3:C[5,6,6]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(N[5]C[5])(CC[6a]O)	C[5,5,6,6](C[5,5,6,6]C[5,6,6a]C[5,6,6]C[5])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]2H)(N[5]N[5]C)	C(N[5]C[5,5,6,6]N[5])(C[6a]C[6a]N[6a])(O)	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(N[5]C[5])(CC[6a]O){1|C<4>,1|H<1>,6|C<3>}	C[5,5,6,6](C[5,5,6,6]C[5,6,6a]C[5,6,6]C[5])(C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6]C[5,6,6a]2H)(N[5]N[5]C){1|H<1>,9|C<3>}	C(N[5]C[5,5,6,6]N[5])(C[6a]C[6a]N[6a])(O)	123.4380	0.000	1	123.4380	0.000	1	123.4380	0.000	1	123.4380	0.000	1	122.4190	7.591	4	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6,6]	C	4:3:3:	3:3:4:3:	3:3:1:	C[5,5,6,6]-4:C[5]-3:C-3:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,5,6,6]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]N[5])(CC[6a]O)	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,5,6,6]C[5,6,6a]2N[5])(N[5]C[5]C)	C(N[5]C[5,5,6,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]N[5])(CC[6a]O){8|C<3>}	C[5,5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,5,6,6]C[5,6,6a]2N[5])(N[5]C[5]C){9|C<3>}	C(N[5]C[5,5,6,6]C[5])(C[6a]C[6a]2)(O)	119.8610	0.000	1	119.8610	0.000	1	119.8610	0.000	1	119.8610	0.000	1	122.4190	7.591	4	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6,6]	C	4:3:3:	4:3:4:3:	3:4:1:	C[5,5,6,6]-4:C[5,6a]-3:C-3:	C[5,5,6,6]-4:C[5,6,6a]-3:C[5,6,6]-4:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(C[5,6a]C[5,6a]C[6a])(CCO)	C[5,5,6,6](C[5,5,6,6]C[5,6,6a]C[5,6,6]C[5,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]2C)(N[5]C[5,6a]C)	C(N[5]C[5,5,6,6]C[5,6a])(CH3)(O)	N[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(C[5,6a]C[5,6a]C[6a])(CCO){1|C<4>,1|H<1>,8|C<3>}	C[5,5,6,6](C[5,5,6,6]C[5,6,6a]C[5,6,6]C[5,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]2C)(N[5]C[5,6a]C){10|C<3>}	C(N[5]C[5,5,6,6]C[5,6a])(CH3)(O)	120.5420	0.000	1	120.5420	0.000	1	120.5420	0.000	1	120.5420	0.000	1	122.4190	7.591	4	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6,6]	C	4:3:3:	4:4:3:3:	3:2:1:	C[5,5,6,6]-4:C[5,6a]-3:C-3:	C[5,5,6]-4:C[6,6]-4:N[5,6]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5,6,6]C[5,5,6]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(COO)	C[5,5,6,6](C[5,5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(N[5]C[5,6a]C)	C(N[5]C[5,5,6,6]C[5,6a])(OC)(O)	N[5](C[5,5,6,6]C[5,5,6]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(COO){2|C<3>,3|H<1>,5|C<4>}	C[5,5,6,6](C[5,5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(N[5]C[5,6a]C){1|C<4>,1|O<2>,3|C<3>,8|H<1>}	C(N[5]C[5,5,6,6]C[5,6a])(OC)(O)	125.8350	0.000	1	125.8350	0.000	1	125.8350	0.000	1	125.8350	0.000	1	122.4190	7.591	4	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	3:4:3:	4:4:3:1:	3:2:1:	C[5,6a]-3:C[5,5,6]-4:C-3:	C[5,5,6]-4:C[5,5,6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(COO)	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(N[5]C[5,6a]C)(H)	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(COO){2|C<4>,3|C<3>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(N[5]C[5,6a]C)(H){3|C<3>,4|H<1>}	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	123.9940	0.000	1	123.9940	0.000	1	123.9940	0.000	1	123.9940	0.000	1	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	3:4:3:	4:4:3:1:	3:4:1:	C[5,6a]-3:C[5,5,6]-4:C-3:	C[5,5,6]-4:C[5,5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(CCO)	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(N[5]C[5,6a]C)(H)	C(N[5]C[5,5,6]C[5,6a])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(CCO){2|C<3>,3|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(N[5]C[5,6a]C)(H){1|C<4>,2|C<3>,5|H<1>}	C(N[5]C[5,5,6]C[5,6a])(CH3)(O)	124.6230	0.000	1	124.6230	0.000	1	124.6230	0.000	1	124.6230	0.000	1	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:2:3:	4:4:3:1:	3:3:4:	C[5,5,6]-4:N[5]-2:C-3:	C[5,5,6]-4:C[5,5,6]-4:N[5]-3:H-1:	N[5]-3:C[5a]-3:C-4:	N[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5])(CC[5a]C)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(N[5]N[5]C)(H)	C(N[5]C[5,5,6]N[5])(C[5a]C[5a]O[5a])(CH3)	N[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5])(CC[5a]C){1|O<1>,2|H<1>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(N[5]N[5]C)(H){1|C<4>,1|O<1>,5|H<1>}	C(N[5]C[5,5,6]N[5])(C[5a]C[5a]O[5a])(CH3)	123.5100	0.000	2	123.5100	0.000	2	123.5100	0.000	2	123.5100	0.000	2	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:2:3:	4:4:3:1:	3:4:4:	C[5,5,6]-4:N[5]-2:C-3:	C[5,5,6]-4:C[5,5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:C-4:	N[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5])(CCC)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(N[5]N[5]C)(H)	C(N[5]C[5,5,6]N[5])(CCCH)2	N[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5])(CCC){1|O<1>,2|H<1>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(N[5]N[5]C)(H){1|C<4>,1|O<1>,5|H<1>}	C(N[5]C[5,5,6]N[5])(CCCH)2	125.0620	0.000	1	125.0620	0.000	1	125.0620	0.000	1	125.0620	0.000	1	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:3:3:	4:3:4:2:	3:2:1:	C[5,5,6]-4:C[5,6a]-3:C-3:	C[5,5,6]-4:N[5]-3:C[6]-4:O[5]-2:	N[5]-3:O-2:O-1:	N[5](C[5,5,6]C[5,5,6]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(COO)	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HN)(O[5]C[5])	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(COO){1|N<2>,2|H<1>,3|C<3>,3|C<4>}	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HN)(O[5]C[5]){3|C<3>,7|H<1>}	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	121.9795	5.057	2	121.9795	25.568	2	121.9795	25.568	2	121.9795	25.568	2	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:3:3:	4:3:4:3:	3:2:1:	C[5,5,6]-4:C[5,6a]-3:C-3:	C[5,5,6]-4:N[5]-3:C[6]-4:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(COO)	C[5,5,6](C[5,5,6]C[5,6a]C[3,6]C[5])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C)	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(COO){3|C<3>,3|H<1>,4|C<4>}	C[5,5,6](C[5,5,6]C[5,6a]C[3,6]C[5])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C){1|C<4>,1|O<2>,2|C<3>,7|H<1>}	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	128.1110	0.000	1	128.1110	0.000	1	126.7640	3.629	2	126.7640	3.629	2	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:3:3:	4:3:4:3:	3:2:1:	C[5,5,6]-4:C[5,6a]-3:C-3:	C[5,5,6]-4:N[5]-3:C[6]-4:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(COO)	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C)	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(COO){3|C<3>,3|H<1>,4|C<4>}	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C){2|C<3>,2|C<4>,7|H<1>}	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	125.4170	0.000	1	125.4170	0.000	1	126.7640	3.629	2	126.7640	3.629	2	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:C[5]-3:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5]C[5]S)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,5,6]C[5])(CCHH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5]C[5]S)(CCO){3|H<1>,4|C<4>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]C[5]C)(H){1|S<1>,4|C<4>,4|H<1>}	C(N[5]C[5,5,6]C[5])(CCHH)(O)	116.2090	0.000	1	116.2090	0.000	1	116.2090	0.000	1	124.4790	136.786	2	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:3:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:N[5]-3:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[3]-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[6a]C[5])(CC[3]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]N[5]C)(H)	C(N[5]C[5,5,6]N[5])(C[3]C[3]O[3]C)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[6a]C[5])(CC[3]O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]N[5]C)(H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C(N[5]C[5,5,6]N[5])(C[3]C[3]O[3]C)(O)	132.7490	0.000	1	132.7490	0.000	1	132.7490	0.000	1	124.4790	136.786	2	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:3:3:	4:4:3:2:	3:2:1:	C[5,5,6]-4:C[5,6a]-3:C-3:	C[5,5,6]-4:C[6,6]-4:N[5]-3:O[5]-2:	N[5]-3:O-2:O-1:	N[5](C[5,5,6]C[5,5,6]C[6,6]O[5])(C[5,6a]C[5,6a]C[6a])(COO)	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]N[6]H)(N[5]C[5,6a]C)(O[5]C[5])	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6,6]O[5])(C[5,6a]C[5,6a]C[6a])(COO){1|N<3>,2|C<3>,2|H<1>,4|C<4>}	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]N[6]H)(N[5]C[5,6a]C)(O[5]C[5]){1|Cl<1>,1|C<4>,3|C<3>,8|H<1>}	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	122.2270	0.000	1	122.2270	0.000	1	122.2270	0.000	1	122.2270	0.000	1	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:3:3:	4:4:3:4:	3:2:1:	C[5,5,6]-4:C[5,6a]-3:C-3:	C[5,5]-4:C[5,6]-4:N[5]-3:C[6]-4:	N[5]-3:O-2:O-1:	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5,6a]C[5,6a]C[6a])(COO)	C[5,5,6](C[5,5]C[5,6a]C[5]C)(C[5,6]C[5]C[6]C)(N[5]C[5,6a]C)(C[6]C[6]HH)	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5,6a]C[5,6a]C[6a])(COO){1|C<2>,3|C<3>,3|H<1>,4|C<4>}	C[5,5,6](C[5,5]C[5,6a]C[5]C)(C[5,6]C[5]C[6]C)(N[5]C[5,6a]C)(C[6]C[6]HH){1|C<4>,2|C<3>,8|H<1>}	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	119.3180	0.000	1	119.3180	0.000	1	119.5010	0.067	2	119.5010	0.067	2	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:3:3:	4:4:3:4:	3:2:1:	C[5,5,6]-4:C[5,6a]-3:C-3:	C[5,5]-4:C[5,6]-4:N[5]-3:C[6]-4:	N[5]-3:O-2:O-1:	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5,6a]C[5,6a]C[6a])(COO)	C[5,5,6](C[5,5]C[5,6a]O[5]C)(C[5,6]C[5]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH)	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5,6a]C[5,6a]C[6a])(COO){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,6a]O[5]C)(C[5,6]C[5]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	119.6840	0.000	1	119.6840	0.000	1	119.5010	0.067	2	119.5010	0.067	2	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:3:4:3:	3:2:1:	C[5,5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:N[5]-3:C[6]-4:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO)	C[5,5,6](C[5,5,6]C[5,6a]C[3,6]C[5])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C)	C(N[5]C[5,5,6]C[5])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO){2|C<4>,3|C<3>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,6a]C[3,6]C[5])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C){1|C<4>,1|O<2>,2|C<3>,7|H<1>}	C(N[5]C[5,5,6]C[5])(OC)(O)	121.5220	0.000	1	121.5220	0.000	1	126.7890	55.483	2	126.9410	27.811	3	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:3:4:3:	3:2:1:	C[5,5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:N[5]-3:C[6]-4:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO)	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C)	C(N[5]C[5,5,6]C[5])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO){2|C<4>,3|C<3>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C){1|C<4>,2|C<3>,8|H<1>}	C(N[5]C[5,5,6]C[5])(OC)(O)	132.0560	0.000	1	132.0560	0.000	1	126.7890	55.483	2	126.9410	27.811	3	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:3:4:3:	3:2:1:	C[5,5,6]-4:C[5]-4:C-3:	C[5,5]-4:N[5,6]-3:C[6]-4:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5,6]C[5,5]N[5,6]C[6])(C[5]C[5]CH)(COO)	C[5,5,6](C[5,5]C[5,6a]C[5]O)(N[5,6]C[5,6a]C[6])(C[6]C[6]CH)(N[5]C[5]C)	C(N[5]C[5,5,6]C[5])(OC)(O)	N[5](C[5,5,6]C[5,5]N[5,6]C[6])(C[5]C[5]CH)(COO){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C[5,5,6](C[5,5]C[5,6a]C[5]O)(N[5,6]C[5,6a]C[6])(C[6]C[6]CH)(N[5]C[5]C){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	C(N[5]C[5,5,6]C[5])(OC)(O)	127.2450	0.000	1	127.2450	0.000	1	127.2450	0.000	1	126.9410	27.811	3	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:3:4:3:	3:4:1:	C[5,5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:N[5]-3:C[6]-4:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]CH)(CCO)	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C)	C(N[5]C[5,5,6]C[5])(CF3)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]CH)(CCO){2|C<3>,3|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C){1|C<4>,3|C<3>,7|H<1>}	C(N[5]C[5,5,6]C[5])(CF3)(O)	118.9780	0.000	1	118.9780	0.000	1	118.9780	0.000	1	118.9780	0.000	1	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	C[4]-3:N[5]-3:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(C[4]C[4,5,6]C[4])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(C[4]C[4,5,6]C[4])(N[5]C[5,5,6]S[5])(O)	115.9980	0.868	2	115.9980	0.754	2	115.9980	0.754	2	117.5161	2.785	13	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	115.9080	0.000	1	115.9080	0.000	1	115.9080	0.000	1	117.5161	2.785	13	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(CCN)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(CCN)(O)	116.3070	0.000	1	116.3070	0.000	1	116.3070	0.000	1	117.5161	2.785	13	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[5a]-3:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]O[5a])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]O[5a])(O)	115.5655	1.196	2	115.5655	1.430	2	115.5655	1.430	2	117.5161	2.785	13	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(C[6a]C[6a]2)(O)	118.9096	0.478	7	118.9096	0.229	7	118.9096	0.229	7	117.5161	2.785	13	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(CBrCH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(CBrCH)(O)	120.0770	0.000	1	120.0770	0.000	1	119.2831	1.261	20	118.9859	1.646	25	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(CCCH)(O)	119.0659	0.717	7	119.0659	0.514	7	119.2831	1.261	20	118.9859	1.646	25	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(CCHH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(CCHH)(O)	119.6820	0.678	4	119.6820	0.460	4	119.2831	1.261	20	118.9859	1.646	25	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(CCHN)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(CCHN)(O)	118.8670	0.000	1	118.8670	0.000	1	119.2831	1.261	20	118.9859	1.646	25	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(CCHO)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(CCHO)(O)	120.2380	0.721	3	120.2380	0.520	3	119.2831	1.261	20	118.9859	1.646	25	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(CC[5a]CH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(CC[5a]CH)(O)	118.3910	0.000	1	118.3910	0.000	1	119.2831	1.261	20	118.9859	1.646	25	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(CC[6a]CH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(CC[6a]CH)(O)	119.5470	0.000	1	119.8305	0.161	2	119.2831	1.261	20	118.9859	1.646	25	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(CC[6a]CH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|H<1>,4|C<4>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,4|C<4>,4|H<1>}	C(N[5]C[5,5,6]S[5])(CC[6a]CH)(O)	120.1140	0.000	1	119.8305	0.161	2	119.2831	1.261	20	118.9859	1.646	25	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(CC[6a]CS)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(CC[6a]CS)(O)	115.7630	0.000	1	115.7630	0.000	1	119.2831	1.261	20	118.9859	1.646	25	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[3]-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[3]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(C[3]C[3]N[3]C)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[3]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(C[3]C[3]N[3]C)(O)	117.5960	0.000	1	117.5960	0.000	1	117.5960	0.000	1	118.9859	1.646	25	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[5]-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]C)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]C)(O)	116.2080	0.000	1	116.2080	0.000	1	117.2873	1.447	3	118.9859	1.646	25	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[5]-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]H)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]H)(O)	117.8270	1.071	2	117.8270	1.146	2	117.2873	1.447	3	118.9859	1.646	25	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[6]-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(C[6]C[6]N[6]H)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(C[6]C[6]N[6]H)(O)	119.5270	0.000	1	119.5270	0.000	1	119.5270	0.000	1	118.9859	1.646	25	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	4:3:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	C[5,5,6]-4:N[5]-3:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(C[5,5,6]C[5,6,6a]C[5,6]N[5,5])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(C[5,5,6]C[5,6,6a]C[5,6]N[5,5])(N[5]C[5,5,6]S[5])(O)	116.2940	0.000	1	116.2940	0.000	1	116.2940	0.000	1	118.3835	8.732	2	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	4:3:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(C[6]C[6,6a]C[6]H)(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(C[6]C[6,6a]C[6]H)(N[5]C[5,5,6]S[5])(O)	120.4730	0.000	1	120.4730	0.000	1	120.4730	0.000	1	118.3835	8.732	2	120.1258	13.888	58	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	3:3:4:1:	3:3:1:	C[5,6a]-3:C[5,5]-4:C-3:	N[5,5]-3:N[5]-3:C[5]-4:H-1:	N[5]-3:C-3:H-1:	N[5](C[5,6a]C[5,6a]N[6a])(C[5,5]N[5,5]C[5]H)(CCH)	C[5,5](N[5,5]C[5,6a]C[5])(N[5]C[5,6a]C)(C[5]C[5]CC)(H)	C(N[5]C[5,6a]C[5,5])(CCH)(H)	N[5](C[5,6a]C[5,6a]N[6a])(C[5,5]N[5,5]C[5]H)(CCH){2|C<4>,4|C<3>}	C[5,5](N[5,5]C[5,6a]C[5])(N[5]C[5,6a]C)(C[5]C[5]CC)(H){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	C(N[5]C[5,6a]C[5,5])(CCH)(H)	122.8868	2.295	4	122.8868	5.267	4	122.8868	5.267	4	122.8868	5.267	4	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:2:1:	3:2:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(N[5]C[5])(H)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,2|C<3>,3|C<4>}	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(N[5]C[5])(H){1|C<4>,4|C<3>,4|H<1>}	C(N[5]C[5,6a]C[5,5])(OC)(O)	117.6600	0.000	1	117.6600	0.000	1	120.1770	12.671	2	121.3843	10.708	3	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:2:1:	3:2:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(N[5]C[5])(H)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(N[5]C[5])(H){3|C<3>,3|H<1>}	C(N[5]C[5,6a]C[5,5])(OC)(O)	122.6940	0.000	1	122.6940	0.000	1	120.1770	12.671	2	121.3843	10.708	3	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:2:1:	3:2:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O[5]C[5])(H)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(COO){1|C<4>,1|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O[5]C[5])(H){1|C<2>,1|O<2>,2|C<3>}	C(N[5]C[5,6a]C[5,5])(OC)(O)	123.7990	0.000	1	123.7990	0.000	1	123.7990	0.000	1	121.3843	10.708	3	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:2:1:	3:3:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CC[6a]O)	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(O[5]C[5])(H)	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CC[6a]O){1|H<1>,2|C<4>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(O[5]C[5])(H){4|C<3>,4|H<1>}	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	126.6670	0.000	1	126.6670	0.000	1	126.6670	0.000	1	126.6670	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:2:1:	3:4:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CCO)	C[5,5](C[5,5]C[5,6a]2C)(N[5]C[5,6a]C)(O[5]C[5,6a])(H)	C(N[5]C[5,6a]C[5,5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CCO){1|C<4>,1|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]2C)(N[5]C[5,6a]C)(O[5]C[5,6a])(H){4|C<3>}	C(N[5]C[5,6a]C[5,5])(CH3)(O)	123.8260	0.000	1	123.8260	0.000	1	125.2285	3.934	2	125.2285	3.934	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:2:1:	3:4:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CCO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O[5]C[5])(H)	C(N[5]C[5,6a]C[5,5])(CF3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CCO){1|H<1>,2|C<3>,3|C<4>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O[5]C[5])(H){2|C<3>,4|H<1>}	C(N[5]C[5,6a]C[5,5])(CF3)(O)	126.6310	0.000	1	126.6310	0.000	1	125.2285	3.934	2	125.2285	3.934	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:2:4:	3:3:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:O[5]-2:C-4:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(CC[6a]O)	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O[5]C[5])(CH3)	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(CC[6a]O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O[5]C[5])(CH3){1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	127.9597	0.996	3	127.9597	0.992	3	127.9597	0.992	3	127.9597	0.992	3	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:3:1:	3:2:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,3|C<3>,3|C<4>}	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H){2|C<4>,3|C<3>,4|H<1>}	C(N[5]C[5,6a]C[5,5])(OC)(O)	118.9140	0.000	1	118.9140	0.000	1	120.5486	9.938	14	120.5486	9.938	14	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:3:1:	3:2:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[5,6]N)(N[5]C[5,6a]C)(N[5]N[5,6]S)(H)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|C<4>,1|H<1>,1|S<4>,2|C<3>,2|N<3>}	C[5,5](C[5,5]C[5,6a]C[5,6]N)(N[5]C[5,6a]C)(N[5]N[5,6]S)(H){1|C<4>,1|H<1>,3|C<3>}	C(N[5]C[5,6a]C[5,5])(OC)(O)	123.4250	0.000	1	123.4250	0.000	1	120.5486	9.938	14	120.5486	9.938	14	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:3:1:	3:2:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[5]Br)(N[5]C[5,6a]C)(N[5]C[5]C)(H)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|Br<1>,1|H<1>,2|C<4>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]Br)(N[5]C[5,6a]C)(N[5]C[5]C)(H){2|C<3>,4|H<1>}	C(N[5]C[5,6a]C[5,5])(OC)(O)	119.0120	0.000	1	119.0120	0.000	1	120.5486	9.938	14	120.5486	9.938	14	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:3:1:	3:2:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,3|C<3>,3|C<4>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	C(N[5]C[5,6a]C[5,5])(OC)(O)	125.5170	0.000	1	125.5170	0.000	1	120.5486	9.938	14	120.5486	9.938	14	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:3:1:	3:2:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]H)(H)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){2|C<4>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]H)(H){2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5,5])(OC)(O)	116.8375	0.024	4	116.8375	0.001	4	120.5486	9.938	14	120.5486	9.938	14	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:3:1:	3:2:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(N[5]C[5]H)(H)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){2|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(N[5]C[5]H)(H){3|C<3>,3|H<1>}	C(N[5]C[5,6a]C[5,5])(OC)(O)	124.0030	0.672	2	124.0030	0.451	2	120.5486	9.938	14	120.5486	9.938	14	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:3:1:	3:2:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,1|N<3>,1|S<4>,2|C<3>,2|C<4>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	C(N[5]C[5,6a]C[5,5])(OC)(O)	122.8100	0.800	2	122.8100	0.641	2	120.5486	9.938	14	120.5486	9.938	14	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:3:1:	3:2:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,2|C<4>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H){3|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5,5])(OC)(O)	119.6590	0.000	1	119.9185	0.135	2	120.5486	9.938	14	120.5486	9.938	14	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:3:1:	3:2:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,2|C<4>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	C(N[5]C[5,6a]C[5,5])(OC)(O)	120.1780	0.000	1	119.9185	0.135	2	120.5486	9.938	14	120.5486	9.938	14	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:3:1:	3:3:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O)	C[5,5](C[5,5]C[5,6a]C[5,5]N)(N[5]C[5,6a]C)(C[5]C[5]H)(H)	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5,5]N)(N[5]C[5,6a]C)(C[5]C[5]H)(H){5|C<3>}	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	121.8175	2.048	2	121.8175	4.196	2	123.4753	10.343	3	123.0110	7.758	4	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:3:1:	3:3:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(C[5]C[5]C)(H)	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(C[5]C[5]C)(H){2|C<3>,3|H<1>}	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	126.7910	0.000	1	126.7910	0.000	1	123.4753	10.343	3	123.0110	7.758	4	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:3:1:	3:3:1:	N[5,6]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](N[5,6]C[6,6a]C[5,6])(C[5,5]C[5,5]C[5]H)(CC[6a]O)	C[5,5](C[5,5]C[5,6]C[5]H)(N[5]N[5,6]C)(C[5]N[5]O)(H)	C(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[6,6a]C[5,6])(C[5,5]C[5,5]C[5]H)(CC[6a]O){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6]C[5]H)(N[5]N[5,6]C)(C[5]N[5]O)(H){1|H<1>,1|O<1>,3|C<3>}	C(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)	121.6180	0.000	1	121.6180	0.000	1	121.6180	0.000	1	123.0110	7.758	4	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:3:4:	3:4:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CCO)	C[5,5](C[5,5]C[5,6a]C[5]F)(N[5]C[5,6a]C)(N[5]C[5]C)(CH3)	C(N[5]C[5,6a]C[5,5])(CF3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CCO){1|F<1>,1|H<1>,2|C<4>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]F)(N[5]C[5,6a]C)(N[5]C[5]C)(CH3){2|C<3>,4|H<1>}	C(N[5]C[5,6a]C[5,5])(CF3)(O)	124.3960	0.000	1	124.3960	0.000	1	124.3960	0.000	1	124.3960	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:4:1:	3:3:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:C[5]-4:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(C[5]C[5]CC)(H)	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CC[6a]O){1|H<1>,1|N<3>,2|C<2>,2|C<3>,2|C<4>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(C[5]C[5]CC)(H){3|C<3>,3|H<1>}	C(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	117.6455	0.430	4	117.6455	0.185	4	117.6455	0.185	4	117.6455	0.185	4	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:4:3:1:	3:4:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CCO)	C[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[6a]C[5]H)(N[5]C[5,6a]C)(H)	C(N[5]C[5,6a]C[5,5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CCO){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[6a]C[5]H)(N[5]C[5,6a]C)(H){1|O<1>,2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5,5])(CH3)(O)	127.1530	0.000	1	127.1530	0.000	1	127.1530	0.000	1	127.1530	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:4:3:3:	3:4:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(CCO)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[6a]C[5]H)(N[5]C[5,6a]C)(COO)	C(N[5]C[5,6a]C[5,5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(CCO){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[6a]C[5]H)(N[5]C[5,6a]C)(COO){2|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5,5])(CH3)(O)	116.7800	0.000	1	116.7800	0.000	1	116.7800	0.000	1	116.7800	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:2:3:	3:3:3:2:	3:2:1:	C[5,5]-4:N[5]-2:C-3:	C[5,6a]-3:C[5]-3:N[5]-3:O[5]-2:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]N[5]C)(O[5]C[5])	C(N[5]C[5,5]N[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(COO){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]N[5]C)(O[5]C[5]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(N[5]C[5,5]N[5])(OC)(O)	122.1760	0.000	1	122.1760	0.000	1	122.1760	0.000	1	122.1760	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:2:3:	3:3:3:2:	3:3:1:	C[5,5]-4:N[5]-2:C-3:	C[5,6a]-3:C[5]-3:N[5]-3:O[5]-2:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(CC[6a]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]N[5]C)(O[5]C[5])	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(CC[6a]O){5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]N[5]C)(O[5]C[5]){1|H<1>,1|O<1>,3|C<3>}	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)	123.2010	0.000	1	123.2010	0.000	1	123.2010	0.000	1	123.2010	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:2:3:	3:3:3:2:	3:4:1:	C[5,5]-4:N[5]-2:C-3:	C[5,6a]-3:C[5]-3:N[5]-3:O[5]-2:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(CCO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]N[5]C)(O[5]C[5])	C(N[5]C[5,5]N[5])(CC3)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(CCO){5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(N[5]N[5]C)(O[5]C[5]){1|H<1>,1|O<1>,3|C<3>}	C(N[5]C[5,5]N[5])(CC3)(O)	122.7320	0.000	1	122.7320	0.000	1	122.7320	0.000	1	122.7320	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:2:3:	3:3:3:3:	3:3:3:	C[5,5]-4:N[5]-2:C-3:	C[5,6a]-3:C[5,6a]-3:C[5,6a]-3:N[5]-3:	N[5]-3:C[6a]-3:C[6a]-3:	N[5](C[5,5]C[5,6a]3)(N[5]C[5,6a])(CC[6a]2)	C[5,5](C[5,6a]C[5,6a]C[6a])3(N[5]N[5]C)	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)2	N[5](C[5,5]C[5,6a]3)(N[5]C[5,6a])(CC[6a]2){6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])3(N[5]N[5]C){3|H<1>,6|C<3>}	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)2	123.0290	0.000	1	123.0290	0.000	1	123.0290	0.000	1	123.0290	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:2:3:	4:3:2:1:	3:3:3:	C[5,5]-4:N[5]-2:C-3:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	N[5]-3:C[6a]-3:C[6a]-3:	N[5](C[5,5]C[5,5]O[5]H)(N[5]C[5])(CC[6a]2)	C[5,5](C[5,5]C[5]2H)(N[5]N[5]C)(O[5]C[5])(H)	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)2	N[5](C[5,5]C[5,5]O[5]H)(N[5]C[5])(CC[6a]2){1|H<1>,1|O<1>,2|C<4>}	C[5,5](C[5,5]C[5]2H)(N[5]N[5]C)(O[5]C[5])(H){1|O<1>,4|H<1>}	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)2	123.2180	0.000	1	123.2180	0.000	1	123.2180	0.000	1	123.2180	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:N[5]-3:S[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5]C[5]O)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]C)(S[5]C[5]O)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5]C[5]O)(COO){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]C)(S[5]C[5]O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	121.1460	0.000	1	121.1460	0.000	1	121.1460	0.000	1	121.1460	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:3:2:	C[5,5]-4:C[5]-3:C-3:	C[6a]-3:N[5,5]-3:Ge[5]-3:N[5]-3:	N[5]-3:C[6a]-3:N-2:	N[5](C[5,5]N[5,5]C[6a]Ge[5])(C[5]C[5]H)(CC[6a]N)	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(Ge[5]N[5]I)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(NC[6a])	N[5](C[5,5]N[5,5]C[6a]Ge[5])(C[5]C[5]H)(CC[6a]N){1|H<1>,1|I<1>,1|N<3>,3|C<3>}	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(Ge[5]N[5]I)(N[5]C[5]C){4|C<3>,4|H<1>}	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(NC[6a])	121.9955	0.660	2	121.9955	0.435	2	121.9955	0.435	2	121.9955	0.435	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	3:3:3:3:	3:3:3:	C[5,5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5,6a]-3:C[5,6a]-3:N[5]-3:	N[5]-3:C[6a]-3:C[6a]-3:	N[5](C[5,5]C[5,6a]3)(N[5]C[5,6a]C)(CC[6a]2)	C[5,5](C[5,6a]C[5,6a]C[6a])3(N[5]N[5]C)	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)2	N[5](C[5,5]C[5,6a]3)(N[5]C[5,6a]C)(CC[6a]2){6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])3(N[5]N[5]C){1|C<4>,3|H<1>,6|C<3>}	C(N[5]C[5,5]N[5])(C[6a]C[6a]2)2	124.4600	0.000	1	124.4600	0.000	1	124.4600	0.000	1	124.4600	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	3:4:3:1:	4:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:N[5]-3:H-1:	C[5,6]-4:N[5]-3:O-1:	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(CC[5,6]O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(N[5]C[5]C)(H)	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5,5]C[5])(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(CC[5,6]O){1|C<4>,1|H<1>,2|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(N[5]C[5]C)(H){1|O<1>,2|C<3>,3|H<1>}	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5,5]C[5])(O)	120.1820	0.000	1	120.1820	0.000	1	120.1820	0.000	1	120.1820	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:1:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	N[5]-3:H-1:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(H)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C(N[5]C[5,5]C[5])(H)(O)	122.5600	0.000	1	122.6770	0.027	2	122.6770	0.027	2	122.6770	0.027	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:1:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	N[5]-3:H-1:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(H)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(N[5]C[5,5]C[5])(H)(O)	122.7940	0.000	1	122.6770	0.027	2	122.6770	0.027	2	122.6770	0.027	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]O)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]O)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,2|O<1>,3|H<1>,4|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	122.1020	0.000	1	122.1020	0.000	1	122.1020	0.000	1	123.1885	5.439	4	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(COO){1|N<3>,1|O<1>,2|C<2>,2|C<3>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,3|C<3>,3|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	121.9835	0.080	2	121.9835	0.006	2	123.5507	7.371	3	123.1885	5.439	4	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(C[5]N[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]H)(COO){1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,2|H<1>,4|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	126.6850	0.000	1	126.6850	0.000	1	123.5507	7.371	3	123.1885	5.439	4	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:4:1:	C[5,5]-4:C[5,6a]-3:C-3:	C[5,6a]-3:C[5]-4:N[5]-3:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(CCO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]BrH)(N[5]C[5,6a]C)(N[5]C[5]C)	C(N[5]C[5,6a]C[5,5])(CH3)(O)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(CCO){1|Br<1>,1|C<4>,2|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]BrH)(N[5]C[5,6a]C)(N[5]C[5]C){1|H<1>,1|O<1>,4|C<3>}	C(N[5]C[5,6a]C[5,5])(CH3)(O)	120.4130	0.000	1	120.4130	0.000	1	125.7112	9.528	5	125.7112	9.528	5	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	3:4:3:3:	3:4:1:	C[5,5]-4:C[5,6a]-3:C-3:	C[5,6a]-3:C[5]-4:N[5]-3:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(CCO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]BrH)(N[5]C[6a]C[5])(N[5]C[5,6a]C)	C(N[5]C[5,6a]C[5,5])(CH3)(O)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(CCO){1|Br<1>,2|H<1>,6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]BrH)(N[5]C[6a]C[5])(N[5]C[5,6a]C){1|H<1>,1|O<1>,6|C<3>}	C(N[5]C[5,6a]C[5,5])(CH3)(O)	127.0358	1.004	4	127.0358	1.008	4	125.7112	9.528	5	125.7112	9.528	5	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	4:2:3:1:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:O[5]-2:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(CCO)	C[5,5](C[5,5]C[5,6]O[5]H)(O[5]C[5,6])(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(CCCH)(O)	N[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(CCO){1|H<1>,2|C<4>}	C[5,5](C[5,5]C[5,6]O[5]H)(O[5]C[5,6])(N[5]C[5]C)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(N[5]C[5,5]C[5])(CCCH)(O)	120.5040	0.000	1	120.5040	0.000	1	120.5040	0.000	1	120.5040	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5,6]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(COO)	C[5,5](C[5,5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]H)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	C[5,5](C[5,5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]H)(N[5]C[5]C)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	117.6580	0.000	1	117.6580	0.000	1	117.6580	0.000	1	117.6580	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:N[5]-3:H-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]H)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	C(N[5]C[5,5]C[5])2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|C<4>,2|O<1>}	C(N[5]C[5,5]C[5])2(H)	123.1753	0.825	4	123.1753	0.680	4	123.1753	0.680	4	123.1753	0.680	4	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	4:3:3:1:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CCO)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CCO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(N[5]C[5]C)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5,5]C[5])(CH3)(O)	119.5760	0.000	1	119.5760	0.000	1	118.6860	1.584	2	118.6860	1.584	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	4:3:3:1:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5])(CCO)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]H)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5])(CCO){1|C<4>,3|C<3>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]H)(N[5]C[5]C)(H){1|C<3>,1|N<3>,3|H<1>}	C(N[5]C[5,5]C[5])(CH3)(O)	117.7960	0.000	1	117.7960	0.000	1	118.6860	1.584	2	118.6860	1.584	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	4:3:3:1:	4:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CC[3]O)	C[5,5](C[5,5]N[5]O[5]H)(C[5]C[5]O)(N[5]C[5]C)(H)	C(C[3]C[6a]C[3]S[3])(N[5]C[5,5]C[5])(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CC[3]O){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[5,5](C[5,5]N[5]O[5]H)(C[5]C[5]O)(N[5]C[5]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[3]C[6a]C[3]S[3])(N[5]C[5,5]C[5])(O)	119.9750	0.000	1	119.9750	0.000	1	119.9750	0.000	1	119.9750	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	4:3:3:4:	3:3:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	N[5]-3:N[5]-3:H-1:	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]H)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	C(N[5]C[5,5]C[5])2(H)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]H){1|C<3>,1|N<3>,3|C<4>}	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){2|C<4>,2|O<1>}	C(N[5]C[5,5]C[5])2(H)	126.2180	0.024	2	126.2180	0.001	2	126.2180	0.001	2	126.2180	0.001	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	4:3:3:4:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CCO)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CCO){1|N<3>,2|C<3>,2|C<4>}	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){2|C<4>,2|S<1>}	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	122.8160	0.000	1	122.8160	0.000	1	120.9360	7.069	2	120.9360	7.069	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	4:3:3:4:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CCO)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CCO){1|N<3>,2|C<3>,2|C<4>}	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){2|C<4>,2|S<1>}	C(N[5]C[5,5]C[5])(CH3)(O)	119.0560	0.000	1	119.0560	0.000	1	120.9360	7.069	2	120.9360	7.069	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HO)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO){1|C<4>,2|O<2>,4|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HO)(N[5]C[5]C)(H){1|C<3>,1|O<1>,3|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	117.5920	0.000	1	117.5920	0.000	1	117.5920	0.000	1	122.5935	50.030	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5]-4:N[5]-3:C-3:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(COO)	C[5,5](C[5,5]N[5,5a]C[5]H)(C[5]N[5,5a]CH)(N[5]N[5]C)(H)	C(N[5]C[5,5]N[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(COO){1|C<3>,1|C<4>,2|N<3>,3|H<1>}	C[5,5](C[5,5]N[5,5a]C[5]H)(C[5]N[5,5a]CH)(N[5]N[5]C)(H){1|H<1>,4|C<3>}	C(N[5]C[5,5]N[5])(OC)(O)	127.5950	0.000	1	127.5950	0.000	1	127.5950	0.000	1	122.5935	50.030	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CCO)	C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(CHHP)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CCO){1|C<4>,1|S<2>,4|H<1>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|H<1>}	C(N[5]C[5,5]C[5])(CHHP)(O)	120.3830	0.000	1	120.3830	0.000	1	119.6010	1.223	2	119.6010	1.223	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:4:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCO)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]HO)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCO){1|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,5]O[5]2H)(C[5]C[5]HO)(N[5]C[5]C)(H){1|C<4>,1|H<1>,1|O<1>}	C(N[5]C[5,5]C[5])(CH3)(O)	118.8190	0.000	1	118.8190	0.000	1	119.6010	1.223	2	119.6010	1.223	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	4:4:3:3:	3:3:1:	C[5,5]-4:N[5]-3:C-3:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	N[5]-3:N-3:S-1:	N[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]C)(CNS)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]N[5]C)(COO)	C(N[5]C[5,5]N[5])(NCH)(S)	N[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]C)(CNS){1|C<3>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]N[5]C)(COO){2|C<3>,5|H<1>}	C(N[5]C[5,5]N[5])(NCH)(S)	125.8980	0.000	1	125.8980	0.000	1	125.8980	0.000	1	125.8980	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	4:4:4:3:	3:3:3:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:C-3:	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]O)(CC[6a]C)	C[5,5](C[5,5]C[5,5]C[5]Fe)(C[5]C[5]HH)2(N[5]C[5]C)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(CHH)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]O)(CC[6a]C){1|Fe<10>,3|C<4>,6|H<1>}	C[5,5](C[5,5]C[5,5]C[5]Fe)(C[5]C[5]HH)2(N[5]C[5]C){1|O<1>,2|C<4>,5|H<1>}	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(CHH)	126.1955	0.019	2	126.1955	0.000	2	126.1955	0.000	2	126.1955	0.000	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	3:2:4:3:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-3:O[5]-2:C[5]-4:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO)	C[5,5](C[5]C[5,6a]O)(O[5]C[5,6a])(C[5]C[5]HH)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,4|H<1>}	C[5,5](C[5]C[5,6a]O)(O[5]C[5,6a])(C[5]C[5]HH)(N[5]C[5]C){2|C<3>,4|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	124.9895	0.705	2	124.9895	0.497	2	124.9895	0.497	2	124.9895	0.497	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	3:3:3:2:	3:2:1:	C[5,5]-4:C[5,6]-4:C-3:	C[5,6a]-3:N[5]-3:C[5]-3:O[5]-2:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5]C[6]O[6])(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(C[5]N[5]O)(O[5]C[5])	C(N[5]C[5,5]C[5,6])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5]C[6]O[6])(COO){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(C[5]N[5]O)(O[5]C[5]){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(N[5]C[5,5]C[5,6])(OC)(O)	122.2990	0.000	1	122.2990	0.000	1	122.2990	0.000	1	123.2870	1.952	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	3:3:3:2:	3:2:1:	C[5,6]-4:C[5,5]-4:C-3:	N[5]-3:C[5]-3:C[5]-3:O[5]-2:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5]C[6]O[6])(C[5,5]C[5]2O[5])(COO)	C[5,5](N[5]C[5,6]C)(C[5]N[5]C)(C[5]N[5]O)(O[5]C[5])	C(N[5]C[5,5]C[5,6])(OC)(O)	N[5](C[5,6]C[5]C[6]O[6])(C[5,5]C[5]2O[5])(COO){1|C<3>,1|N<2>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,5](N[5]C[5,6]C)(C[5]N[5]C)(C[5]N[5]O)(O[5]C[5]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5,5]C[5,6])(OC)(O)	124.2750	0.000	1	124.2750	0.000	1	124.2750	0.000	1	123.2870	1.952	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5]-3:C[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,2|C<3>,4|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	125.3600	0.000	1	125.3600	0.000	1	125.3600	0.000	1	125.3600	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	3:3:3:4:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5,5,6a]-3:N[5]-3:C-4:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5,6a]C[5,6a]C)(C[5]C[5,6a]HH)(CCO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5,6a]C[5,6a]2)(N[5]C[5]C)(CH3)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5,6a]C[5,6a]C)(C[5]C[5,6a]HH)(CCO){4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5,6a]C[5,6a]2)(N[5]C[5]C)(CH3){3|H<1>,4|C<3>}	C(N[5]C[5,5]C[5])(CH3)(O)	122.7295	0.476	2	122.7295	0.226	2	122.7295	0.226	2	122.7295	0.226	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	3:4:2:3:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-3:C[5]-4:O[5]-2:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO)	C[5,5](C[5]C[5,6]O)(C[5]C[5]HH)(O[5]C[5,6])(N[5]C[5]C)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,4|H<1>}	C[5,5](C[5]C[5,6]O)(C[5]C[5]HH)(O[5]C[5,6])(N[5]C[5]C){2|C<4>,4|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	126.3590	0.000	1	126.3590	0.000	1	126.3590	0.000	1	126.3590	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5,5]-4:S[5]-4:C-3:	C[5,6a]-3:C[5,5]-4:N[5]-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,5]C[5,6a]C[5,5]H)(S[5]C[5]OO)(CCO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(N[5]S[5]C)(H)	C(N[5]C[5,5]S[5])(CCH)(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(S[5]C[5]OO)(CCO){1|C<4>,2|C<3>,3|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(N[5]S[5]C)(H){2|C<3>,2|O<1>,5|H<1>}	C(N[5]C[5,5]S[5])(CCH)(O)	120.7840	0.497	4	120.7840	0.247	4	120.7414	0.195	5	120.7414	0.195	5	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5,5]-4:S[5]-4:C-3:	C[5,6a]-3:C[5,5]-4:N[5]-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,5]C[5,6a]C[5,5]H)(S[5]N[5]OO)(CCO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(N[5]S[5]C)(H)	C(N[5]C[5,5]S[5])(CCH)(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(S[5]N[5]OO)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(N[5]S[5]C)(H){1|C<4>,2|C<3>,2|O<1>,3|H<1>}	C(N[5]C[5,5]S[5])(CCH)(O)	120.5710	0.000	1	120.5710	0.000	1	120.7414	0.195	5	120.7414	0.195	5	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5,5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(CCO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(CCO){1|H<1>,1|N<3>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]C)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	C(N[5]C[5,5]C[5])(CH3)(O)	121.1580	0.000	1	121.1580	0.000	1	121.1580	0.000	1	121.1580	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	3:4:3:2:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:N[5]-3:O[5]-2:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]HO)(CCO)	C[5,5](N[5]C[6a]C[5])(C[5]C[5]HH)(N[5]C[5]C)(O[5]C[5])	C(N[5]C[5,5]C[5])(CHHS)(O)	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]HO)(CCO){1|C<4>,2|H<1>,4|C<3>}	C[5,5](N[5]C[6a]C[5])(C[5]C[5]HH)(N[5]C[5]C)(O[5]C[5]){1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C(N[5]C[5,5]C[5])(CHHS)(O)	121.0480	0.000	1	121.0480	0.000	1	121.0480	0.000	1	121.0480	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	3:4:3:3:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	N[5]-3:H-1:O-1:	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CO)(CHO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(H)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CO)(CHO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>,5|C<3>}	C(N[5]C[5,5]C[5])(H)(O)	120.0170	0.000	1	120.0170	0.000	1	120.0170	0.000	1	120.0170	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,3|H<1>,6|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	125.4160	0.000	1	124.1265	3.326	2	124.1265	3.326	2	124.0347	1.688	3	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(N[5]C[5]C){1|N<3>,1|O<1>,3|H<1>,7|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	122.8370	0.000	1	124.1265	3.326	2	124.1265	3.326	2	124.0347	1.688	3	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	3:4:3:3:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]O)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]H)(C[5]N[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]O)(COO){1|N<2>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]H)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|O<2>,1|S<2>,3|H<1>,4|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	123.8510	0.000	1	123.8510	0.000	1	123.8510	0.000	1	124.0347	1.688	3	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	3:4:3:3:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	N[5]-3:N-3:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CNO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(NCH)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CNO){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,3|C<3>,4|H<1>}	C(N[5]C[5,5]C[5])(NCH)(O)	120.1345	0.165	2	120.1345	0.027	2	120.1345	0.027	2	120.1345	0.027	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5,5a]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]CH)(COO)	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5a]C[5,5a]O[5a])(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]CH)(COO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5a]C[5,5a]O[5a])(N[5]C[5]C)(H){1|N<3>,2|C<3>,2|C<4>,6|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	122.9950	0.000	1	122.9950	0.000	1	122.7805	0.092	2	122.9248	10.462	11	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5,5a]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]HH)(COO)	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5a]C[5,5a]O[5a])(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]HH)(COO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5a]C[5,5a]O[5a])(N[5]C[5]C)(H){1|C<4>,1|N<3>,2|C<3>,7|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	122.5660	0.000	1	122.5660	0.000	1	122.7805	0.092	2	122.9248	10.462	11	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO){1|O<1>,2|H<1>,3|C<4>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)(N[5]C[5]C)(H){1|C<4>,7|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	124.7660	0.000	1	124.7660	0.000	1	124.7660	0.000	1	122.9248	10.462	11	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO){1|C<4>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	119.6340	0.000	1	119.6340	0.000	1	122.7308	14.399	8	122.9248	10.462	11	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO){1|N<2>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	120.8210	0.000	1	120.8210	0.000	1	122.7308	14.399	8	122.9248	10.462	11	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO)	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO){2|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H){3|H<1>,5|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	127.4340	0.000	1	127.4340	0.000	1	122.7308	14.399	8	122.9248	10.462	11	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){1|C<4>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H){2|C<4>,3|C<3>,4|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	125.6720	0.000	1	125.6720	0.000	1	122.7308	14.399	8	122.9248	10.462	11	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){1|C<4>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(N[5]C[5]C)(H){2|C<4>,3|C<3>,4|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	118.3705	0.496	2	118.3705	0.246	2	122.7308	14.399	8	122.9248	10.462	11	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	C[5,5](C[5,5]C[5,6a]C[5]Br)(N[5]C[5,6a]C)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){1|Br<1>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]Br)(N[5]C[5,6a]C)(N[5]C[5]C)(H){2|C<3>,4|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	125.6840	0.000	1	125.6840	0.000	1	122.7308	14.399	8	122.9248	10.462	11	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){2|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	125.8600	0.000	1	125.8600	0.000	1	122.7308	14.399	8	122.9248	10.462	11	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CC[6a]O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CC[6a]O){1|C<4>,1|I<1>,1|O<1>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)(N[5]C[5]C)(H){1|I<1>,3|C<3>,3|H<1>}	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	127.5160	0.000	1	127.5160	0.000	1	127.5160	0.000	1	123.1325	38.430	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	118.7490	0.000	1	118.7490	0.000	1	118.7490	0.000	1	123.1325	38.430	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCO)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(N[5]C[5]C)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(N[5]C[5,5]C[5])(CH3)(O)	125.6700	0.000	1	125.6700	0.000	1	125.6700	0.000	1	124.3877	22.158	4	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(CF3)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	C(N[5]C[5,5]C[5])(CF3)(O)	117.4230	0.000	1	117.4230	0.000	1	123.9603	32.141	3	124.3877	22.158	4	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]N)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(CCHN)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]N)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	C(N[5]C[5,5]C[5])(CCHN)(O)	127.2290	0.421	2	127.2290	0.178	2	123.9603	32.141	3	124.3877	22.158	4	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:2:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[6a]-3:N[5]-3:O[5]-2:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5]C[5]HH)(COO)	C[5,5](C[5,5]C[5]2H)(C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5]C[5]HH)(COO){1|C<4>,3|C<3>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5]){1|N<3>,1|O<1>,2|C<3>,7|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	125.6990	0.000	1	125.6990	0.000	1	125.6990	0.000	1	125.6990	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:3:	3:1:1:	C[5,5]-4:C[5,6]-4:C-3:	C[5,6]-4:C[5,6a]-3:N[5]-3:C[5]-3:	N[5]-3:H-1:O-1:	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6a]O[6])(CHO)	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(C[5]N[5]O)	C(N[5]C[5,5]C[5,6])(H)(O)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6a]O[6])(CHO){1|N<3>,1|O<1>,3|H<1>,6|C<3>}	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(C[5]N[5]O){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	C(N[5]C[5,5]C[5,6])(H)(O)	119.1410	0.000	1	119.1410	0.000	1	119.1410	0.000	1	119.1410	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:3:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5,6a]-3:C[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO)	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]C){1|N<3>,1|O<1>,2|C<4>,3|H<1>,4|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	126.8090	0.689	2	126.8090	0.474	2	126.8090	0.474	2	126.3760	0.800	3	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:3:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(COO)	C[5,5](C[5]C[5]HH)(C[5]C[5]C)(C[5]O[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(COO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[5,5](C[5]C[5]HH)(C[5]C[5]C)(C[5]O[5]O)(N[5]C[5]C){1|C<4>,5|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	125.5100	0.000	1	125.5100	0.000	1	125.5100	0.000	1	126.3760	0.800	3	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:3:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(CC[6a]O)	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(N[5]C[5]C)(CNO)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(CC[6a]O){1|O<2>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(N[5]C[5]C)(CNO){2|C<3>,4|H<1>}	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	126.0030	0.000	1	126.0030	0.000	1	126.0030	0.000	1	126.0030	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:3:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[3x5]-4:C[6a]-3:C[5]-3:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[3x5]C[6a]C[5])(C[5]C[5]HH)(CCO)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[3x5]C[6a]C[5])(C[5]C[5]HH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,4|C<3>,7|H<1>}	C(N[5]C[5,5]C[5])(CH3)(O)	127.4040	0.000	1	127.4040	0.000	1	127.4040	0.000	1	123.2305	34.836	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:3:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C[5]-3:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]N)(C[5]N[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO){1|N<2>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]N)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(N[5]C[5,5]C[5])(CH3)(O)	119.0570	0.000	1	119.0570	0.000	1	119.0570	0.000	1	123.2305	34.836	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:4:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(COO)	C[5,5](C[5,5]C[5,6a]C[5]F)(N[5]C[5,6a]C)(N[5]C[5]C)(CH3)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(COO){1|F<1>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]F)(N[5]C[5,6a]C)(N[5]C[5]C)(CH3){2|C<3>,4|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	127.2080	0.000	1	127.2080	0.000	1	127.2080	0.000	1	127.2080	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]HH)(COO)	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CO)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CO)(N[5]C[5]C)(H){1|C<3>,1|N<3>,1|O<1>,7|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	120.6050	0.000	1	120.6050	0.000	1	120.6050	0.000	1	123.1644	5.241	5	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(COO){1|C<2>,1|C<3>,1|O<2>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(N[5]C[5]C)(H){1|C<3>,1|O<1>,3|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	124.1770	0.000	1	124.1770	0.000	1	123.8042	4.258	4	123.1644	5.241	5	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO){1|C<3>,2|H<1>,4|C<4>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CC)(N[5]C[5]C)(H){1|C<4>,7|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	125.7070	0.000	1	125.7070	0.000	1	123.8042	4.258	4	123.1644	5.241	5	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]O[5]HH)(N[5]C[5]C)(H){1|C<3>,1|O<1>,3|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	120.8740	0.000	1	120.8740	0.000	1	123.8042	4.258	4	123.1644	5.241	5	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HO)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO){1|C<4>,3|H<1>,3|O<2>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HO)(N[5]C[5]C)(H){1|O<2>,5|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	124.4590	0.000	1	124.4590	0.000	1	123.8042	4.258	4	123.1644	5.241	5	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:4:3:3:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:N[5]-3:	N[5]-3:H-1:O-1:	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]HH)(CHO)	C[5,5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HH)(C[5]O[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(H)(O)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]HH)(CHO){1|C<4>,1|N<3>,1|O<1>,1|O<2>,5|H<1>}	C[5,5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HH)(C[5]O[5]O)(N[5]C[5]C){1|O<2>,2|C<4>,5|H<1>}	C(N[5]C[5,5]C[5])(H)(O)	122.4120	0.000	1	122.4120	0.000	1	122.4120	0.000	1	122.4120	0.000	1	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:4:3:3:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:N[5]-3:N[5]-3:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CC[6a]O)	C[5,5](C[5]C[5]HH)(C[5]O[5]CH)(N[5]C[5]C)(N[5]C[5]H)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CC[6a]O){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5,5](C[5]C[5]HH)(C[5]O[5]CH)(N[5]C[5]C)(N[5]C[5]H){1|O<1>,4|H<1>}	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	121.0860	1.793	2	121.0860	3.216	2	121.0860	3.216	2	121.0860	3.216	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:4:3:3:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]CH)(CCO)	C[5,5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(C[5]C[5]C)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(CCHH)(O)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]CH)(CCO){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[5,5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(C[5]C[5]C)(N[5]C[5]C){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C(N[5]C[5,5]C[5])(CCHH)(O)	128.5425	0.263	4	128.5425	0.069	4	126.6490	17.978	5	126.7047	14.401	6	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:4:3:3:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[6a]S[5]H)(CCO)	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(C[5]O[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[6a]S[5]H)(CCO){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(C[5]O[5]O)(N[5]C[5]C){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(N[5]C[5,5]C[5])(CH3)(O)	119.0750	0.000	1	119.0750	0.000	1	126.6490	17.978	5	126.7047	14.401	6	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:4:3:3:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5]3)(C[5]C[5]CH)(CCO)	C[5,5](C[5]C[5]HH)2(C[5]C[5]C)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(CCHH)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,6|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]C[5]C)(N[5]C[5]C){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(N[5]C[5,5]C[5])(CCHH)(O)	126.9830	0.000	1	126.9830	0.000	1	126.9830	0.000	1	126.7047	14.401	6	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:4:4:3:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C[5]-4:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]HH)2(N[5]C[5]C)	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO){1|C<3>,2|C<4>,7|H<1>}	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]HH)2(N[5]C[5]C){2|C<3>,2|O<2>,6|H<1>}	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	127.9480	0.000	1	129.0250	2.320	2	129.0250	2.320	2	129.0250	2.320	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:4:4:3:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C[5]-4:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]HH)2(N[5]C[5]C)	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO){1|C<4>,2|C<3>,7|H<1>}	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]HH)2(N[5]C[5]C){1|O<1>,2|C<3>,6|H<1>}	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	130.1020	0.000	1	129.0250	2.320	2	129.0250	2.320	2	129.0250	2.320	2	122.9696	11.222	142	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6,6]-4:C[5]-4:C-3:	C[5,3x6]-4:C[6,6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]CH)(COO)	C[5,6,6](C[5,3x6]C[3,6,6]N[6,6]C[5])(C[6,6]C[3x6]HO)(N[5]C[5]C)(H)	C(N[5]C[5,6,6]C[5])(OC)(O)	N[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]CH)(COO){1|N<2>,1|O<2>,2|C<4>,3|H<1>}	C[5,6,6](C[5,3x6]C[3,6,6]N[6,6]C[5])(C[6,6]C[3x6]HO)(N[5]C[5]C)(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>,5|H<1>}	C(N[5]C[5,6,6]C[5])(OC)(O)	122.8930	0.000	1	122.8930	0.000	1	122.8930	0.000	1	122.0730	5.531	3	122.0730	5.531	3	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[3x6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(COO)	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2C)(N[5]C[5]C)(H)	C(N[5]C[5,6,6]C[5])(OC)(O)	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(COO){2|C<3>,2|C<4>,3|H<1>}	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2C)(N[5]C[5]C)(H){1|O<1>,1|O<2>,2|C<3>,5|H<1>}	C(N[5]C[5,6,6]C[5])(OC)(O)	119.4210	0.000	1	119.4210	0.000	1	121.6630	10.053	2	122.0730	5.531	3	122.0730	5.531	3	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[3x6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(COO)	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2H)(N[5]C[5]C)(H)	C(N[5]C[5,6,6]C[5])(OC)(O)	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(COO){1|C<4>,2|C<3>,4|H<1>}	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2H)(N[5]C[5]C)(H){1|O<1>,1|O<2>,2|C<3>,5|H<1>}	C(N[5]C[5,6,6]C[5])(OC)(O)	123.9050	0.000	1	123.9050	0.000	1	121.6630	10.053	2	122.0730	5.531	3	122.0730	5.531	3	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	3:4:3:	3:3:4:1:	3:2:1:	C[5,6a]-3:C[5,6]-4:C-3:	C[5,6]-3:N[5]-3:C[6]-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO)	C[5,6](C[5,6]C[5,6a]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(H)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO){3|H<1>,4|C<3>}	C[5,6](C[5,6]C[5,6a]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,3|C<3>}	C(N[5]C[5,6a]C[5,6])(OC)(O)	123.3280	0.000	1	123.3280	0.000	1	123.3280	0.000	1	123.3280	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	3:4:3:	4:3:2:1:	3:4:1:	C[5,6a]-3:C[5,6]-4:C-3:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(CCO)	C[5,6](C[5,6]C[5,6a]O[6]C)(N[5]C[5,6a]C)(O[6]C[6])(H)	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(CCO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5,6](C[5,6]C[5,6a]O[6]C)(N[5]C[5,6a]C)(O[6]C[6])(H){1|C<4>,2|C<3>,2|H<1>}	C(N[5]C[5,6a]C[5,6])(CH3)(O)	124.8760	0.000	1	124.8760	0.000	1	124.8760	0.000	1	124.8760	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	3:4:3:	4:3:3:1:	3:2:1:	C[5,6a]-3:C[5,6]-4:C-3:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(COO)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]S)(H)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(COO){1|H<1>,1|S<4>,2|C<4>,3|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]S)(H){1|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5,6])(OC)(O)	125.0440	0.000	1	125.0440	0.000	1	125.0440	0.000	1	125.0440	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	3:4:3:	4:3:4:1:	3:2:1:	C[5,6a]-3:C[5,6]-4:C-3:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO)	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH)(H)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO){1|C<4>,3|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5,6a]C[5,6])(OC)(O)	124.6450	0.000	1	124.6450	0.000	1	124.6025	0.004	2	124.6025	0.004	2	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	3:4:3:	4:3:4:1:	3:2:1:	C[5,6a]-3:C[5,6]-4:C-3:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO)	C[5,6](C[5,6]C[5,6a]C[6]O)(N[5]C[5,6a]C)(C[6]C[6]HH)(H)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]O)(N[5]C[5,6a]C)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5,6a]C[5,6])(OC)(O)	124.5600	0.000	1	124.5600	0.000	1	124.6025	0.004	2	124.6025	0.004	2	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	3:4:3:	4:3:4:1:	3:4:1:	C[5,6a]-3:C[5,6]-4:C-3:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCO)	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH)(H)	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCO){1|I<1>,2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,4|H<1>}	C(N[5]C[5,6a]C[5,6])(CH3)(O)	124.4160	0.000	1	124.1435	0.262	4	124.1435	0.262	4	124.1435	0.262	4	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	3:4:3:	4:3:4:1:	3:4:1:	C[5,6a]-3:C[5,6]-4:C-3:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCO)	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH)(H)	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCO){1|P<4>,2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH)(H){1|C<4>,1|P<4>,2|C<3>,3|H<1>}	C(N[5]C[5,6a]C[5,6])(CH3)(O)	124.6730	0.000	1	124.1435	0.262	4	124.1435	0.262	4	124.1435	0.262	4	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	3:4:3:	4:3:4:1:	3:4:1:	C[5,6a]-3:C[5,6]-4:C-3:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCO)	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH)(H)	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCO){2|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH)(H){1|C<4>,1|P<4>,2|C<3>,3|H<1>}	C(N[5]C[5,6a]C[5,6])(CH3)(O)	123.7425	0.330	2	124.1435	0.262	4	124.1435	0.262	4	124.1435	0.262	4	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	3:4:3:	4:3:4:4:	3:2:1:	C[5,6a]-3:C[5,6]-4:C-3:	C[5]-4:N[5]-3:C[6]-4:C[6]-4:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6]C[6]CH)(C[6]C[6]HH)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO){3|C<4>,4|C<3>,4|H<1>}	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C(N[5]C[5,6a]C[5,6])(OC)(O)	124.9068	2.346	4	124.9068	5.503	4	123.9028	9.167	5	123.9028	9.167	5	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	3:4:3:	4:3:4:4:	3:2:1:	C[5,6a]-3:C[5,6]-4:C-3:	C[5]-4:N[5]-3:C[6]-4:C[6]-4:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO)	C[5,6](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(C[6]C[6]CH)(C[6]C[6]HH)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	C[5,6](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C(N[5]C[5,6a]C[5,6])(OC)(O)	119.8870	0.000	1	119.8870	0.000	1	123.9028	9.167	5	123.9028	9.167	5	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5,6]-4:O[5]-2:C-3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[6]-4:O-1:	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CC[6]O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]O[5]C)(H)	C(N[5]C[5,6]O[5])(C[6]C[6]2H)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CC[6]O){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]O[5]C)(H){1|O<2>,2|C<3>,5|H<1>}	C(N[5]C[5,6]O[5])(C[6]C[6]2H)(O)	122.3350	0.000	1	122.3350	0.000	1	122.3350	0.000	1	122.3350	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:2:3:	3:4:3:2:	3:4:1:	C[5,6]-4:N[5]-2:C-3:	C[6]-3:C[6]-4:N[5]-3:S[5]-2:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO)	C[5,6](C[6]C[6,6]H)(C[6]C[6]HH)(N[5]N[5]C)(S[5]C[5])	C(N[5]C[5,6]N[5])(CH3)(O)	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5,6](C[6]C[6,6]H)(C[6]C[6]HH)(N[5]N[5]C)(S[5]C[5]){1|N<3>,2|C<4>,2|H<1>}	C(N[5]C[5,6]N[5])(CH3)(O)	123.1840	0.000	1	123.1840	0.000	1	123.1840	0.000	1	123.1840	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:2:3:	4:4:3:1:	3:3:1:	C[5,6]-4:O[5]-2:C-3:	C[5,5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6]C[5,5,6]C[6]H)(O[5]C[5,6])(CC[6a]O)	C[5,6](C[5,5,6]C[5,6]O[5]2)(C[6]C[6]HH)(N[5]O[5]C)(H)	C(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,5,6]C[6]H)(O[5]C[5,6])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[5,6](C[5,5,6]C[5,6]O[5]2)(C[6]C[6]HH)(N[5]O[5]C)(H){1|C<3>,1|N<3>,3|C<4>}	C(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)	126.4140	0.000	1	126.4140	0.000	1	126.4140	0.000	1	126.4140	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:2:3:	4:4:3:2:	3:4:1:	C[5,6]-4:N[5]-2:C-3:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO)	C[5,6](C[6]C[6]CH)(C[6]C[6]HH)(N[5]N[5]C)(S[5]C[5])	C(N[5]C[5,6]N[5])(CH3)(O)	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO){1|N<3>,3|C<4>,3|H<1>}	C[5,6](C[6]C[6]CH)(C[6]C[6]HH)(N[5]N[5]C)(S[5]C[5]){1|C<4>,1|N<3>,4|H<1>}	C(N[5]C[5,6]N[5])(CH3)(O)	127.1393	2.199	4	127.1393	4.835	4	126.0983	4.172	7	126.0983	4.172	7	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:2:3:	4:4:3:2:	3:4:1:	C[5,6]-4:N[5]-2:C-3:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO)	C[5,6](C[6]C[6]HH)2(N[5]N[5]C)(S[5]C[5])	C(N[5]C[5,6]N[5])(CH3)(O)	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO){1|N<3>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(N[5]N[5]C)(S[5]C[5]){1|N<3>,1|S<2>,2|C<3>,2|H<1>}	C(N[5]C[5,6]N[5])(CH3)(O)	124.2760	0.000	1	124.7103	0.207	3	126.0983	4.172	7	126.0983	4.172	7	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:2:3:	4:4:3:2:	3:4:1:	C[5,6]-4:N[5]-2:C-3:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO)	C[5,6](C[6]C[6]HH)2(N[5]N[5]C)(S[5]C[5])	C(N[5]C[5,6]N[5])(CH3)(O)	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO){1|N<3>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(N[5]N[5]C)(S[5]C[5]){1|N<3>,2|C<4>,3|H<1>}	C(N[5]C[5,6]N[5])(CH3)(O)	124.9275	0.361	2	124.7103	0.207	3	126.0983	4.172	7	126.0983	4.172	7	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5,6]-4:N[5]-3:C-3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[6,6a]N[5,6]H)(N[5]N[5]C)(COO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(N[5]N[5]C)(H)	C(N[5]C[5,6]N[5])(OC)(O)	N[5](C[5,6]C[6,6a]N[5,6]H)(N[5]N[5]C)(COO){4|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(N[5]N[5]C)(H){2|H<1>,5|C<3>}	C(N[5]C[5,6]N[5])(OC)(O)	116.7510	0.000	1	116.7510	0.000	1	116.7510	0.000	1	116.7510	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:3:3:	3:3:3:4:	3:2:1:	C[5,6]-4:C[5,6a]-3:C-3:	N[5a,6]-3:C[5,6]-3:N[5]-3:C-4:	N[5]-3:O-2:O-1:	N[5](C[5,6]N[5a,6]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(COO)	C[5,6](N[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6a]C[6])(N[5]C[5,6a]C)(CHHN)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6]N[5a,6]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(COO){1|H<1>,1|N<3>,4|C<3>}	C[5,6](N[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6a]C[6])(N[5]C[5,6a]C)(CHHN){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C(N[5]C[5,6a]C[5,6])(OC)(O)	120.0610	0.000	1	120.0610	0.000	1	120.0610	0.000	1	120.0610	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5,6]-4:C[5,6a]-3:C-3:	C[5a,6]-3:C[5,6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO)	C[5,6](C[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)(H)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5,6](C[5a,6]N[5a,6]C[5a])(C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)(H){1|C<4>,2|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5,6])(OC)(O)	128.2120	0.000	1	128.2120	0.000	1	128.2120	0.000	1	126.0150	9.654	2	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]C)(COO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]C)(COO){3|C<3>,3|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	123.8180	0.000	1	123.8180	0.000	1	123.8180	0.000	1	126.0150	9.654	2	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:3:3:	3:4:3:1:	3:4:1:	C[5,6]-4:C[5,6a]-3:C-3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(CCO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)(H)	C(N[5]C[5,6a]C[5,6])(CH3)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(CCO){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)(H){1|C<4>,3|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5,6])(CH3)(O)	127.9270	0.000	1	127.9270	0.000	1	127.9270	0.000	1	127.9270	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:3:3:	3:4:3:3:	3:2:1:	C[5,6]-4:N[5]-3:C-3:	C[6]-3:C[6]-4:C[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5]C[6]2)(N[5]S[5]C)(COO)	C[5,6](C[6]C[6,6a]O)(C[6]C[6]HH)(C[5]S[5]N)(N[5]N[5]C)	C(N[5]C[5,6]N[5])(OC)(O)	N[5](C[5,6]C[5]C[6]2)(N[5]S[5]C)(COO){1|C<3>,1|C<4>,1|N<2>,1|O<1>,2|H<1>}	C[5,6](C[6]C[6,6a]O)(C[6]C[6]HH)(C[5]S[5]N)(N[5]N[5]C){2|H<1>,3|C<3>}	C(N[5]C[5,6]N[5])(OC)(O)	127.5575	3.314	2	127.5575	10.984	2	127.5575	10.984	2	127.5575	10.984	2	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:3:3:	4:3:4:1:	3:2:1:	C[5,6]-4:C[5,6a]-3:C-3:	C[5,5,6]-4:N[5]-3:C[6]-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(COO)	C[5,6](C[5,5,6]C[5,6,6]C[5,6a]C[5])(N[5]C[5,6a]C)(C[6]C[6]CO)(H)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(COO){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C[5,6](C[5,5,6]C[5,6,6]C[5,6a]C[5])(N[5]C[5,6a]C)(C[6]C[6]CO)(H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	C(N[5]C[5,6a]C[5,6])(OC)(O)	118.4960	0.000	1	118.4960	0.000	1	118.4960	0.000	1	118.4960	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO)	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6,6a]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6,6a]HH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>}	C(N[5]C[5,6]C[5])(OC)(O)	123.7020	0.000	1	123.7020	0.000	1	121.1023	5.069	3	121.1023	5.069	3	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO)	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]BrH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO){1|Br<1>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]BrH)(N[5]C[5]C)(H){1|C<3>,1|O<1>,2|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	119.8150	0.000	1	119.8150	0.000	1	121.1023	5.069	3	121.1023	5.069	3	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO)	C[5,6](C[5,6]C[5,6]OO)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO){2|C<4>,2|O<2>,3|H<1>}	C[5,6](C[5,6]C[5,6]OO)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,3|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	119.7900	0.000	1	119.7900	0.000	1	121.1023	5.069	3	121.1023	5.069	3	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:4:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO)	C[5,6](C[5,6]C[6]O[5]H)(C[6]O[6]CH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO){1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]O[6]CH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|H<1>}	C(N[5]C[5,6]C[5])(CH3)(O)	125.9810	0.000	1	125.9810	0.000	1	123.6435	10.928	2	123.6435	10.928	2	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:4:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO)	C[5,6](C[5,6]C[6]O[5]H)(C[6]O[6]HS)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]O[6]HS)(N[5]C[5]C)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(N[5]C[5,6]C[5])(CH3)(O)	121.3060	0.000	1	121.3060	0.000	1	123.6435	10.928	2	123.6435	10.928	2	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:3:3:	4:4:3:3:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(COO)	C[5,6](C[6]N[6]HH)2(C[5]C[5]H)(N[5]C[5]C)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(COO){2|N<3>,6|H<1>}	C[5,6](C[6]N[6]HH)2(C[5]C[5]H)(N[5]C[5]C){1|H<1>,1|O<1>,3|C<4>}	C(N[5]C[5,6]C[5])(OC)(O)	126.2390	0.000	1	126.2390	0.000	1	126.2390	0.000	1	126.2390	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:3:3:	4:4:3:4:	3:3:1:	C[5,6]-4:N[5,6]-3:C-3:	C[5,6,6]-4:C[6]-4:N[5]-3:C-4:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6]C[5,6,6]C[6]C)(N[5,6]C[5,6]C[6,6])(CC[6a]O)	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(N[5]N[5,6]C)(CCHH)	C(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6,6]C[6]C)(N[5,6]C[5,6]C[6,6])(CC[6a]O){4|C<4>,6|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(N[5]N[5,6]C)(CCHH){3|C<4>,5|H<1>}	C(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)	126.3820	0.000	2	126.3820	0.000	2	126.3820	0.000	2	126.3820	0.000	2	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:2:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:O[6]-2:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]HH)(CC[6a]O)	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]HH)(CC[6a]O){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(N[5]C[5]C)(H){1|O<2>,2|C<3>,5|H<1>}	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	126.2365	1.491	2	126.2365	2.224	2	126.2365	2.224	2	126.2365	2.224	2	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:3:2:1:	3:2:1:	C[5,6]-4:S[5]-4:C-3:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]O[6]H)(S[5]O[5]OO)(COO)	C[5,6](C[5,6]C[6]O[5]H)(N[5]S[5]C)(O[6]C[6])(H)	C(N[5]C[5,6]S[5])(OC)(O)	N[5](C[5,6]C[5,6]O[6]H)(S[5]O[5]OO)(COO){1|H<1>,2|C<4>}	C[5,6](C[5,6]C[6]O[5]H)(N[5]S[5]C)(O[6]C[6])(H){1|C<4>,2|O<1>,4|H<1>}	C(N[5]C[5,6]S[5])(OC)(O)	126.8885	0.083	2	126.8885	0.007	2	126.8885	0.007	2	126.8885	0.007	2	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:3:2:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]CH)(CC[6a]O)	C[5,6](C[5,6]C[6,6a]C[5]O)(N[5]C[5]C)(O[6]N[6])(H)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]CH)(CC[6a]O){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[5,6](C[5,6]C[6,6a]C[5]O)(N[5]C[5]C)(O[6]N[6])(H){1|C<4>,3|C<3>,3|H<1>}	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	126.2910	0.000	1	126.2910	0.000	1	126.2910	0.000	1	126.2910	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:C[6]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(COO)	C[5,6](C[5,5,6]O[5,6]C[5]2)(C[6]C[6]O)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,6](C[5,5,6]O[5,6]C[5]2)(C[6]C[6]O)(N[5]C[5]C)(H){1|C<3>,1|C<4>,7|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	125.1500	0.000	1	125.1500	0.000	1	123.8847	1.923	3	123.8847	1.923	3	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:C[6]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(COO)	C[5,6](C[5,5,6]O[5,6]C[5]2)(C[6]C[6]O)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC[6])(O)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,6](C[5,5,6]O[5,6]C[5]2)(C[6]C[6]O)(N[5]C[5]C)(H){1|C<3>,1|C<4>,7|H<1>}	C(N[5]C[5,6]C[5])(OC[6])(O)	123.2520	1.202	2	123.2520	1.445	2	123.8847	1.923	3	123.8847	1.923	3	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:3:3:2:	3:1:1:	C[5,5]-4:C[5,6]-4:C-3:	C[5,6]-4:C[6a]-3:N[5]-3:O[6]-2:	N[5]-3:H-1:O-1:	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6a]O[6])(CHO)	C[5,6](C[5,6]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,5]C)(O[6]C[6,6a])	C(N[5]C[5,5]C[5,6])(H)(O)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6a]O[6])(CHO){1|N<3>,1|O<1>,3|H<1>,6|C<3>}	C[5,6](C[5,6]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,5]C)(O[6]C[6,6a]){3|H<1>,6|C<3>}	C(N[5]C[5,5]C[5,6])(H)(O)	125.4630	0.000	1	125.4630	0.000	1	125.4630	0.000	1	125.4630	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:3:3:3:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[6]-3:C[6]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(COO)	C[5,6](C[5]C[5]HH)(C[6]N[6]O)2(N[5]C[5]C)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(COO){2|N<3>,2|O<1>,4|H<1>}	C[5,6](C[5]C[5]HH)(C[6]N[6]O)2(N[5]C[5]C){1|C<3>,1|C<4>,5|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	117.9840	0.000	1	117.9840	0.000	1	117.9840	0.000	1	117.9840	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5,6]-4:C[5,6]-4:C-3:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)2(CCO)	C[5,6](C[5,6]C[5,6]O[6]H)(N[5]C[5,6]C)(C[6]O[6]HH)(H)	C(N[5]C[5,6]2)(CCH)(O)	N[5](C[5,6]C[5,6]C[6]H)2(CCO){4|O<2>,6|H<1>}	C[5,6](C[5,6]C[5,6]O[6]H)(N[5]C[5,6]C)(C[6]O[6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	C(N[5]C[5,6]2)(CCH)(O)	123.7705	4.662	2	123.7705	21.734	2	123.7705	21.734	2	123.7705	21.734	2	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:3:4:2:	3:2:1:	C[5,5]-4:C[5,6]-4:C-3:	C[6]-4:N[5]-3:C[5]-4:O[6]-2:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5]C[6]O[6])(COO)	C[5,6](C[6]C[5,6]HH)(N[5]C[5,5]C)(C[5]O[5]HH)(O[6]C[6])	C(N[5]C[5,5]C[5,6])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5]C[6]O[6])(COO){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	C[5,6](C[6]C[5,6]HH)(N[5]C[5,5]C)(C[5]O[5]HH)(O[6]C[6]){1|N<3>,1|O<1>,4|C<3>}	C(N[5]C[5,5]C[5,6])(OC)(O)	125.4950	0.000	1	125.4950	0.000	1	125.4950	0.000	1	124.3840	2.469	2	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:3:4:2:	3:2:1:	C[5,6]-4:C[5,5]-4:C-3:	C[6]-4:N[5]-3:C[5]-4:O[6]-2:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5]C[6]O[6])(C[5,5]C[5]2O[5])(COO)	C[5,6](C[6]C[5,6]HH)(N[5]C[5,5]C)(C[5]O[5]HH)(O[6]C[6])	C(N[5]C[5,5]C[5,6])(OC)(O)	N[5](C[5,6]C[5]C[6]O[6])(C[5,5]C[5]2O[5])(COO){1|C<3>,1|N<2>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[6]C[5,6]HH)(N[5]C[5,5]C)(C[5]O[5]HH)(O[6]C[6]){1|N<3>,1|O<1>,4|C<3>}	C(N[5]C[5,5]C[5,6])(OC)(O)	123.2730	0.000	1	123.2730	0.000	1	123.2730	0.000	1	124.3840	2.469	2	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[4,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5,6]C[6a]H)(COO)	C[5,6](C[4,6]C[4,6]O[4]H)(C[5,6]C[5,6]BrH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC[6a])(O)	N[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5,6]C[6a]H)(COO){1|Br<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[4,6]C[4,6]O[4]H)(C[5,6]C[5,6]BrH)(N[5]C[5]C)(H){1|C<4>,2|C<3>,3|H<1>}	C(N[5]C[5,6]C[5])(OC[6a])(O)	127.0410	0.000	1	127.0410	0.000	1	127.0410	0.000	1	124.2889	6.499	12	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6,6]C[5,6]H)(C[5]C[5]HH)(COO)	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]O[5])(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6,6]C[5,6]H)(C[5]C[5]HH)(COO){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5,6]C[5]C[6]O[5])(N[5]C[5]C)(H){1|C<3>,1|N<3>,1|O<1>,3|C<4>,9|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	125.5800	0.000	1	125.5800	0.000	1	125.5800	0.000	1	124.2889	6.499	12	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(COO)	C[5,6](C[5,6]C[5,6]HI)(C[6]C[6]HO)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(COO){1|I<1>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]HI)(C[6]C[6]HO)(N[5]C[5]C)(H){1|C<4>,5|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	122.5050	0.000	1	122.5050	0.000	1	123.8846	6.735	10	124.2889	6.499	12	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H){1|Cl<1>,1|C<3>,1|C<4>,6|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	127.3410	0.000	1	127.3410	0.000	1	123.8846	6.735	10	124.2889	6.499	12	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HO)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO){1|O<2>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HO)(N[5]C[5]C)(H){1|O<1>,2|C<3>,4|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	123.0930	0.000	1	123.0930	0.000	1	123.8846	6.735	10	124.2889	6.499	12	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<3>,8|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	121.9410	0.000	1	124.3895	11.990	2	123.8846	6.735	10	124.2889	6.499	12	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<3>,1|C<4>,7|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	126.8380	0.000	1	124.3895	11.990	2	123.8846	6.735	10	124.2889	6.499	12	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6]H)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6]H)(N[5]C[5]C)(H){3|C<3>,8|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	125.4130	0.000	1	125.4130	0.000	1	123.8846	6.735	10	124.2889	6.499	12	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	C[5,6](C[5,6]C[5]O[6]H)(C[6]O[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){3|O<2>,4|H<1>}	C[5,6](C[5,6]C[5]O[6]H)(C[6]O[6]HH)(N[5]C[5]C)(H){1|C<4>,1|O<2>,3|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	120.4030	0.000	1	120.4030	0.000	1	123.8846	6.735	10	124.2889	6.499	12	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(COO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(COO){2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H){2|C<3>,7|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	121.9875	0.245	2	121.9875	0.060	2	123.8846	6.735	10	124.2889	6.499	12	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(COO)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(COO){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]HH)(N[5]C[5]C)(H){2|H<1>,2|O<2>,3|C<4>}	C(N[5]C[5,6]C[5])(OC)(O)	127.3370	0.000	1	127.3370	0.000	1	123.8846	6.735	10	124.2889	6.499	12	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O)	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(C[6a]C[6a]N[6a])(N[5]C[5,6]C[5])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(N[5]C[5]C)(H){2|C<4>,7|H<1>}	C(C[6a]C[6a]N[6a])(N[5]C[5,6]C[5])(O)	121.0520	0.000	1	121.0520	0.000	1	121.0520	0.000	1	124.4875	22.599	8	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(CCC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(N[5]C[5]C)(H){3|C<4>,6|H<1>}	C(N[5]C[5,6]C[5])(CCC)(O)	131.5970	0.000	1	131.5970	0.000	1	124.4400	38.989	3	124.4875	22.599	8	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(CCH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,6|H<1>}	C(N[5]C[5,6]C[5])(CCH)(O)	120.1050	0.000	1	120.8615	1.145	2	124.4400	38.989	3	124.4875	22.599	8	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(CCH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){1|O<2>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<3>,1|O<1>,5|H<1>}	C(N[5]C[5,6]C[5])(CCH)(O)	121.6180	0.000	1	120.8615	1.145	2	124.4400	38.989	3	124.4875	22.599	8	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CC[6a]O)	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CC[6a]O){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<3>,1|C<4>,2|O<2>,5|H<1>}	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	121.4250	0.880	2	121.4250	0.774	2	121.4250	0.774	2	124.4875	22.599	8	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:N-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CNO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(NC[6a]H)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CNO){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<4>,8|H<1>}	C(N[5]C[5,6]C[5])(NC[6a]H)(O)	128.3900	0.000	1	128.3900	0.000	1	128.3900	0.000	1	124.4875	22.599	8	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O)	C[5,6](C[6]C[5,6]C[6a]H)(C[5,6]C[5]C[6]H)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[6]C[5,6]C[6a]H)(C[5,6]C[5]C[6]H)(N[5]C[5]C)(H){1|C<4>,1|O<2>,2|C<3>,7|H<1>}	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	130.2880	0.000	1	130.2880	0.000	1	130.2880	0.000	1	124.4875	22.599	8	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(CCHN)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C(N[5]C[5,6]C[5])(CCHN)(O)	129.8030	0.000	1	128.8265	0.549	4	128.0938	0.826	11	128.0938	0.826	11	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(CCHN)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<3>,1|C<4>,7|H<1>}	C(N[5]C[5,6]C[5])(CCHN)(O)	128.5010	0.434	3	128.8265	0.549	4	128.0938	0.826	11	128.0938	0.826	11	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<3>,1|C<4>,7|H<1>}	C(N[5]C[5,6]C[5])(CH3)(O)	128.0195	0.614	2	128.0195	0.378	2	128.0938	0.826	11	128.0938	0.826	11	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(CCHH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(N[5]C[5]C)(H){3|C<4>,6|H<1>}	C(N[5]C[5,6]C[5])(CCHH)(O)	127.6960	0.000	2	127.6960	0.000	2	128.0938	0.826	11	128.0938	0.826	11	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(CCHH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(N[5]C[5]C)(H){1|C<4>,8|H<1>}	C(N[5]C[5,6]C[5])(CCHH)(O)	126.7830	0.000	1	127.7460	1.855	2	128.0938	0.826	11	128.0938	0.826	11	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(CCHH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(N[5]C[5]C)(H){2|C<4>,7|H<1>}	C(N[5]C[5,6]C[5])(CCHH)(O)	128.7090	0.000	1	127.7460	1.855	2	128.0938	0.826	11	128.0938	0.826	11	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	C[5,6](C[5,6]C[5a,6]C[5]H)(C[6]C[6]CH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(CCHH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5a,6]C[5]H)(C[6]C[6]CH)(N[5]C[5]C)(H){2|C<3>,6|H<1>}	C(N[5]C[5,6]C[5])(CCHH)(O)	126.8030	0.000	1	126.8030	0.000	1	128.0938	0.826	11	128.0938	0.826	11	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:2:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:C-2:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)	C[5,6](C[5,6]C[6,6a]C[5]C)(C[6]C[6]HH)(N[5]C[5]C)(CN)	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO){1|C<3>,2|C<4>,4|H<1>}	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>}	C(N[5]C[5,6]C[5])(CH3)(O)	121.5410	0.000	1	121.5410	0.000	1	121.5410	0.000	1	121.5410	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:4:3:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[6]-4:C[6]-4:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(COO)	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(N[5]C[5]C)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(COO){3|C<4>,7|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(N[5]C[5]C){1|C<4>,8|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	129.2940	0.000	1	129.2940	0.000	1	129.2940	0.000	1	129.2940	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:4:3:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[6]-4:C[6]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]O)	C[5,6](C[5]C[5]HS)(C[6]C[6]HH)2(N[5]C[5]C)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]O){1|S<2>,3|C<4>,6|H<1>}	C[5,6](C[5]C[5]HS)(C[6]C[6]HH)2(N[5]C[5]C){2|C<4>,7|H<1>}	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	123.4790	0.000	1	123.4790	0.000	1	123.4790	0.000	1	123.4790	0.000	1	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:4:3:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[6]-4:C[6]-4:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CCO)	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(N[5]C[5]C)	C(N[5]C[5,6]C[5])(CCHH)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CCO){3|C<4>,7|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(N[5]C[5]C){1|C<3>,1|C<4>,7|H<1>}	C(N[5]C[5,6]C[5])(CCHH)(O)	130.6195	0.287	4	130.8022	0.445	13	130.8022	0.445	13	130.8022	0.445	13	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:4:3:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[6]-4:C[6]-4:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CCO)	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(N[5]C[5]C)	C(N[5]C[5,6]C[5])(CCHH)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CCO){3|C<4>,7|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(N[5]C[5]C){1|C<3>,8|H<1>}	C(N[5]C[5,6]C[5])(CCHH)(O)	131.1310	0.000	1	130.8022	0.445	13	130.8022	0.445	13	130.8022	0.445	13	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:4:3:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[6]-4:C[6]-4:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CCO)	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(N[5]C[5]C)	C(N[5]C[5,6]C[5])(CCHH)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CCO){3|C<4>,7|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]CH)(C[6]C[6]HH)(N[5]C[5]C){2|C<4>,7|H<1>}	C(N[5]C[5,6]C[5])(CCHH)(O)	130.8525	0.831	8	130.8022	0.445	13	130.8022	0.445	13	130.8022	0.445	13	125.6261	12.368	101	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	3:3:1:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	123.5860	0.000	1	123.5860	0.000	1	123.5860	0.000	1	123.5860	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	3:3:2:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	N[5]-3:C[6a]-3:O[5]-2:H-1:	N[5]-3:C-3:H-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(CCH)	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(H)	C(N[5]C[5,6a]C[5])(CCH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(CCH){1|H<1>,4|C<3>}	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(H){1|H<1>,1|O<2>,4|C<3>}	C(N[5]C[5,6a]C[5])(CCH)(H)	123.1620	0.000	1	122.9550	0.086	2	122.9550	0.086	2	122.9550	0.086	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	3:3:2:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	N[5]-3:C[6a]-3:O[5]-2:H-1:	N[5]-3:C-3:H-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(CCH)	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(H)	C(N[5]C[5,6a]C[5])(CCH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(CCH){1|H<1>,4|C<3>}	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(H){2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(CCH)(H)	122.7480	0.000	1	122.9550	0.086	2	122.9550	0.086	2	122.9550	0.086	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	3:3:2:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:O-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(OC)(H)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(OC)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	124.6660	0.114	3	124.6660	0.013	3	124.6660	0.013	3	124.6660	0.013	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	3:3:2:3:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	N[5]-3:C[6a]-3:S[5]-2:C-3:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]C)(CCO)	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(S[5]C[5,6a])(CCH)	C(N[5]C[5,6a]C[5])(CN[5]HH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]C)(CCO){1|H<1>,4|C<3>}	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(S[5]C[5,6a])(CCH){2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(CN[5]HH)(O)	124.7450	0.000	1	124.7450	0.000	1	124.7450	0.000	1	124.7450	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	3:3:3:3:	3:1:1:	C[5,6a]-3:C[5]-4:C-3:	C[5a]-3:C[5a]-3:C[5]-3:N[5]-3:	N[5]-3:H-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2C[5])(CHO)	C[5](C[5a]C[5a,6a]C[5a])2(C[5]C[5,6a]O)(N[5]C[5,6a]C)	C(N[5]C[5,6a]C[5])(H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2C[5])(CHO){1|H<1>,1|O<1>,6|C<3>}	C[5](C[5a]C[5a,6a]C[5a])2(C[5]C[5,6a]O)(N[5]C[5,6a]C){2|C<4>,2|N<3>,6|C<3>}	C(N[5]C[5,6a]C[5])(H)(O)	123.0800	0.000	1	123.0800	0.000	1	123.0800	0.000	1	123.0800	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	3:3:3:3:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5,6a]-3:N[5]-3:C-3:C-3:	C[6a]-3:N[5]-3:O-1:	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]CC)(CC[6a]O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(COO)2	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]CC)(CC[6a]O){1|H<1>,3|C<3>}	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(COO)2{1|H<1>,3|C<3>}	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	127.4480	0.000	1	127.4480	0.000	1	127.4480	0.000	1	126.1727	1.373	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	3:3:3:3:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:C[6a]-3:C[6a]-3:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2C[5])(CC[6a]O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)2	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2C[5])(CC[6a]O){1|H<1>,1|O<1>,6|C<3>}	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)2{4|H<1>,6|C<3>}	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	125.9260	0.000	1	125.9260	0.000	1	125.9260	0.000	1	126.1727	1.373	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	3:3:3:3:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:C[6a]-3:N-3:	N[5]-3:C-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CCO)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCH)	C(N[5]C[5,6a]C[5])(CNO)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CCO){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCH){2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(CNO)(O)	125.1440	0.000	1	125.1440	0.000	1	125.1440	0.000	1	126.1727	1.373	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	3:3:3:3:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:C[6a]-3:N-3:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CCO)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCN)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CCO){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCN){2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	122.4000	0.000	1	122.4000	0.000	1	122.4000	0.000	1	122.4000	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	3:3:4:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]CH)(H)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]CH)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.5630	0.000	1	125.5630	0.000	1	125.5630	0.000	1	125.5630	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	3:3:4:3:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:C-3:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCO)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCO){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO){2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	118.2750	0.662	2	118.2750	0.438	2	118.2750	0.438	2	118.2750	0.438	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	3:4:3:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]H)(CCO)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)	C(N[5]C[5,6a]C[5])(COO)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]H)(CCO){3|H<1>,4|C<3>}	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H){1|H<1>,1|N<3>,4|C<3>}	C(N[5]C[5,6a]C[5])(COO)(O)	124.5940	0.000	1	124.5940	0.000	1	124.5940	0.000	1	124.5940	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:2:1:	C[5,6]-3:C[5]-4:C-3:	C[4,5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[4,5,6]C[6])(C[5]C[4,5]HH)(COO)	C[5](C[4,5]C[4,5,6]C[4]H)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[4,5,6]C[6])(C[5]C[4,5]HH)(COO){2|C<3>,2|C<4>,2|H<1>}	C[5](C[4,5]C[4,5,6]C[4]H)(N[5]C[5,6]C)(H)2{1|C<4>,2|C<3>,2|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	123.5000	0.000	1	123.5000	0.000	1	123.5000	0.000	1	123.5460	0.402	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]HH)(COO)	C[5](C[5,6]C[5,6,6a]C[6]H)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]HH)(COO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5,6]C[5,6,6a]C[6]H)(N[5]C[5,6a]C)(H)2{2|H<1>,3|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	124.4530	0.000	1	124.4530	0.000	1	124.4530	0.000	1	123.5460	0.402	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	123.1930	0.000	1	123.1930	0.000	1	123.1155	0.012	2	123.5460	0.402	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)(COO)	C[5](C[5]N[5,6a]CH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)(COO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]N[5,6a]CH)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	123.0380	0.000	1	123.0380	0.000	1	123.1155	0.012	2	123.5460	0.402	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5,5]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N[5]-3:S-1:	N[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH)(CN[5]S)	C[5](C[5]N[5,5]HH)(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])2(S)	N[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH)(CN[5]S){1|C<3>,1|S<2>,2|H<1>}	C[5](C[5]N[5,5]HH)(N[5]C[5,5]C)(H)2{1|C<3>,1|N<2>}	C(N[5]C[5,5]C[5])2(S)	122.8820	0.000	1	122.8820	0.000	1	122.8820	0.000	1	122.6898	9.009	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5,6]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:S-1:	N[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(CNS)	C[5](C[5]N[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(NC[6a]H)(S)	N[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(CNS){2|C<3>,2|H<1>}	C[5](C[5]N[5,6]HH)(N[5]C[5,6]C)(H)2{1|C<3>,1|N<2>}	C(N[5]C[5,6]C[5])(NC[6a]H)(S)	120.4070	0.000	2	120.4070	0.000	2	120.4070	0.000	2	122.6898	9.009	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,6a]C[5])(O)	123.9220	0.000	1	123.9220	0.000	1	125.1628	2.543	4	122.6898	9.009	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	127.3690	0.000	1	127.3690	0.000	1	125.1628	2.543	4	122.6898	9.009	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)	124.6800	0.870	2	124.6800	0.756	2	125.1628	2.543	4	122.6898	9.009	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CCC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(CCC)(O)	119.8420	0.000	1	119.8420	0.000	1	118.5455	3.362	2	122.6898	9.009	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CCH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{1|C<3>,1|N<2>}	C(N[5]C[5,6a]C[5])(CCH)(O)	117.2490	0.000	1	117.2490	0.000	1	118.5455	3.362	2	122.6898	9.009	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]O){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	125.1167	1.062	4	125.1167	1.128	4	125.1167	1.128	4	122.6898	9.009	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,6]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]O){2|C<4>,2|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5]C)(H)2{1|O<1>,2|C<4>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	119.8040	0.000	1	119.8040	0.000	1	119.8040	0.000	1	122.6898	9.009	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	N[5,6]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,6]CC)(N[5]N[5,6]C)(H)2	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O){3|H<1>,4|C<4>}	C[5](C[5]C[5,6]CC)(N[5]N[5,6]C)(H)2{1|H<1>,2|C<4>}	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	125.2650	0.000	1	125.2650	0.000	1	121.3393	11.567	3	122.6898	9.009	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	N[5,6]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(H)2	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O){2|H<1>,4|C<3>}	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(H)2{1|H<1>,2|C<3>}	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	119.3765	0.132	2	119.3765	0.017	2	121.3393	11.567	3	122.6898	9.009	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:2:	C[5,6]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-2:	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(CCH)(OCu)	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]HH)(CCO){1|Cu<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{1|C<3>,1|N<3>}	C(N[5]C[5,6]C[5])(CCH)(OCu)	122.2380	0.000	1	122.2380	0.000	1	122.2380	0.000	1	122.0205	0.095	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:2:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:N-2:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCN)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CC[6a]O)(NC[6a])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCN){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(CC[6a]O)(NC[6a])	121.8030	0.000	1	121.8030	0.000	1	121.8030	0.000	1	122.0205	0.095	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:3:	C[5]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:C-3:	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CC[6a]C)	C[5](C[5]N[5]CH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(CHH)	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(CC[6a]C){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]N[5]CH)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(N[5]C[5]2)(CHH)	122.5660	0.000	1	122.5660	0.000	1	122.5660	0.000	1	122.5660	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(CCO)	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(CCO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(H)2{1|C<4>,2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	124.8020	0.198	2	124.8020	0.039	2	124.6260	0.113	3	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(CCO)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(H)2{1|C<4>,3|C<3>,4|H<1>}	C(N[5]C[5,6a]C[5])(CH3)(O)	124.2740	0.000	1	124.2740	0.000	1	124.6260	0.113	3	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	124.4330	0.000	1	124.4330	0.000	1	119.8682	9.458	34	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CC3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(CC3)(O)	124.9280	0.000	1	124.9280	0.000	1	119.8682	9.458	34	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CCCH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(CCCH)(O)	124.9080	0.000	1	124.9080	0.000	1	119.8682	9.458	34	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CC[6]CH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(CC[6]CH)(O)	121.1990	0.000	1	121.1990	0.000	1	119.8682	9.458	34	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CC[6a]HH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(CC[6a]HH)(O)	125.3550	0.000	1	125.3550	0.000	1	119.8682	9.458	34	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CF3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(CF3)(O)	126.5050	0.000	1	126.5050	0.000	1	119.8682	9.458	34	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){1|N<3>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	124.8480	0.000	1	124.8480	0.000	1	119.8682	9.458	34	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CCCF)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{1|C<3>,1|N<2>}	C(N[5]C[5,6a]C[5])(CCCF)(O)	127.6540	0.000	1	127.6540	0.000	1	119.8682	9.458	34	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CCCH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{1|C<3>,1|N<2>}	C(N[5]C[5,6a]C[5])(CCCH)(O)	118.1139	0.600	9	118.1139	0.360	9	119.8682	9.458	34	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CCFH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{1|C<3>,1|N<2>}	C(N[5]C[5,6a]C[5])(CCFH)(O)	118.1235	0.525	2	118.1235	0.276	2	119.8682	9.458	34	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CCHH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{1|C<3>,1|N<2>}	C(N[5]C[5,6a]C[5])(CCHH)(O)	118.8648	0.714	4	118.8648	0.510	4	119.8682	9.458	34	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CCHN)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{1|C<3>,1|N<2>}	C(N[5]C[5,6a]C[5])(CCHN)(O)	118.5135	0.050	2	118.5135	0.003	2	119.8682	9.458	34	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CClCH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{1|C<3>,1|N<2>}	C(N[5]C[5,6a]C[5])(CClCH)(O)	117.6630	0.612	6	117.6630	0.375	6	119.8682	9.458	34	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CFHH)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{1|C<3>,1|N<2>}	C(N[5]C[5,6a]C[5])(CFHH)(O)	119.6580	0.342	2	119.6580	0.117	2	119.8682	9.458	34	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{1|C<3>,1|N<2>}	C(N[5]C[5,6a]C[5])(CH3)(O)	118.6380	0.000	1	118.6380	0.000	1	119.8682	9.458	34	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[5]-4:O-1:	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(C[5]C[5]2H)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CC[5]O){2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{1|C<3>,1|N<2>}	C(N[5]C[5,6a]C[5])(C[5]C[5]2H)(O)	118.0600	0.000	1	118.0600	0.000	1	118.0600	0.000	1	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6]-4:O-1:	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CC[6]O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(C[6]C[6]2H)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)(CC[6]O){2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{1|C<3>,1|N<2>}	C(N[5]C[5,6a]C[5])(C[6]C[6]2H)(O)	120.1400	0.000	1	120.1400	0.000	1	120.1400	0.000	1	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	P[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CCO)	C[5](P[5]C[5,6a]CuC)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CC3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CCO){1|Cu<4>,1|C<4>,1|H<1>,2|C<3>}	C[5](P[5]C[5,6a]CuC)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(CC3)(O)	125.2725	0.714	4	125.2725	0.510	4	125.2725	0.510	4	120.6672	11.298	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:2:	C[5,6]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-2:	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(CH3)(OCu)	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]HH)(CCO){1|Cu<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{1|C<3>,1|N<3>}	C(N[5]C[5,6]C[5])(CH3)(OCu)	128.1600	0.000	1	128.1600	0.000	1	128.1600	0.000	1	125.0965	18.770	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:2:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:N-2:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCN)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CH3)(NS)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCN){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(NS)	122.0330	0.000	1	122.0330	0.000	1	122.0330	0.000	1	125.0965	18.770	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:2:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5,5]-4:N[5]-3:N-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HN)(COO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(NN)(H)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HN)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(NN)(H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	C(N[5]C[5,6a]C[5])(OC)(O)	119.7497	3.291	3	119.7497	10.830	3	121.3034	9.957	5	122.2449	6.452	9	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:2:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5,5]-4:N[5]-3:N-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HN)(COO)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(NN)(H)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HN)(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(NN)(H){1|C<4>,2|H<1>,3|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	123.6340	0.252	2	123.6340	0.063	2	121.3034	9.957	5	122.2449	6.452	9	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:2:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5,5]-4:N[5]-3:O-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(COO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(OC)(H)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(OC)(H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	C(N[5]C[5,6a]C[5])(OC)(O)	123.9390	0.000	1	123.9390	0.000	1	123.9390	0.000	1	122.2449	6.452	9	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:2:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:O-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(COO)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(OC)(H)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(COO){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(OC)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	123.6845	0.568	2	123.6845	0.322	2	123.6845	0.322	2	122.2449	6.452	9	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:2:1:	3:2:1:	N[5,5]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:O-2:H-1:	N[5]-3:O-2:O-1:	N[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(COO)	C[5](C[5]C[5,5]HH)(N[5]N[5,5]C)(OH)(H)	C(N[5]N[5,5]C[5])(OC)(O)	N[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(COO){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]N[5,5]C)(OH)(H){1|C<4>,2|C<3>}	C(N[5]N[5,5]C[5])(OC)(O)	122.3790	0.000	1	122.3790	0.000	1	122.3790	0.000	1	122.2449	6.452	9	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:2:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5,5]-4:N[5]-3:O-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(CCO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(OC)(H)	C(N[5]C[5,6a]C[5])(CC3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(CCO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(OC)(H){1|C<4>,2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(CC3)(O)	127.5150	0.000	1	127.5150	0.000	1	127.5150	0.000	1	123.7260	15.138	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:2:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:O-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO)	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]C)(OC)(H)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO){1|H<1>,1|O<2>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]C)(OC)(H){4|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	124.6330	0.000	1	124.6330	0.000	1	122.4630	13.135	3	123.7260	15.138	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:2:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:O-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(OC)(H)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(OC)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	121.3780	4.383	2	121.3780	19.208	2	122.4630	13.135	3	123.7260	15.138	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:1:	3:2:1:	C[5,5]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5])(C[5]C[5]CH)(COO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5])(C[5]C[5]CH)(COO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|C<4>,1|N<2>}	C(N[5]C[5,5]C[5])(OC)(O)	120.5410	0.962	2	120.5410	0.925	2	120.5410	0.925	2	122.5627	2.126	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:B[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]C[5]H)(COO)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(B[5]O[5]2)(H)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]C[5]H)(COO){2|H<1>,2|O<2>,3|C<3>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(B[5]O[5]2)(H){2|C<3>,2|C<4>}	C(N[5]C[5,6a]C[5])(OC)(O)	123.7000	0.000	1	123.7000	0.000	1	123.7000	0.000	1	122.5627	2.126	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CC[5a]O)(H)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CC[5a]O)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	123.3160	0.000	1	123.3160	0.000	1	123.3160	0.000	1	122.5627	2.126	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(COO)	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(COO){1|C<4>,2|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){1|C<4>,3|H<1>,5|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	123.4160	0.000	1	123.4160	0.000	1	123.2803	0.124	3	122.5627	2.126	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(COO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(COO){3|H<1>,4|C<3>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){1|Cl<1>,1|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	123.5450	0.000	1	123.2125	0.221	2	123.2803	0.124	3	122.5627	2.126	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(COO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(COO){3|H<1>,4|C<3>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	122.8800	0.000	1	123.2125	0.221	2	123.2803	0.124	3	122.5627	2.126	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O){2|H<1>,5|C<3>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	123.5197	1.626	3	123.5197	2.642	3	124.0162	2.748	4	124.0162	2.748	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O){3|H<1>,4|C<3>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	125.5060	0.000	1	125.5060	0.000	1	124.0162	2.748	4	124.0162	2.748	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:1:	3:4:1:	C[5,6]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]N[5,6]C[6])(C[5]C[6a]C[5]H)(CCO)	C[5](C[5]N[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]C)(H)	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]N[5,6]C[6])(C[5]C[6a]C[5]H)(CCO){3|H<1>,4|C<3>}	C[5](C[5]N[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]C)(H){2|H<1>,4|C<3>}	C(N[5]C[5,6]C[5])(CH3)(O)	124.8820	0.000	1	124.8820	0.000	1	124.8820	0.000	1	124.2807	0.388	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(CCC)(H)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|H<1>,1|O<2>,3|C<3>}	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(CCC)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	123.5080	0.000	1	123.5080	0.000	1	124.2825	1.200	2	124.2807	0.388	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(COO)(H)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(COO)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	125.0570	0.000	1	125.0570	0.000	1	124.2825	1.200	2	124.2807	0.388	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CCO)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CCO){2|H<1>,5|C<3>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	124.2470	0.000	1	124.2470	0.000	1	124.2845	0.003	2	124.2807	0.388	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CCO){3|H<1>,4|C<3>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,4|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	124.3220	0.000	1	124.3220	0.000	1	124.2845	0.003	2	124.2807	0.388	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5a]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]C[5]H)(CCO)	C[5](C[5]C[5,6a]N[5a]C)(N[5a]C[5a]N[5a])(N[5]C[5,6a]C)(H)	C(N[5]C[5,6a]C[5])(CH3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]C[5]H)(CCO){1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5](C[5]C[5,6a]N[5a]C)(N[5a]C[5a]N[5a])(N[5]C[5,6a]C)(H){1|H<1>,2|N<2>,4|C<3>}	C(N[5]C[5,6a]C[5])(CH3)(O)	123.6680	0.000	1	123.6680	0.000	1	123.6680	0.000	1	124.2807	0.388	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:3:	3:2:2:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:C-3:	N[5]-3:N-2:N-2:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CNN)	C[5](C[5]C[5,6a]PdC)(N[5]C[5,6a]C)(CCC)(COO)	C(N[5]C[5,6a]C[5])(NC[6a])2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CNN){1|Pd<4>,1|C<4>,3|C<3>}	C[5](C[5]C[5,6a]PdC)(N[5]C[5,6a]C)(CCC)(COO){2|C<3>}	C(N[5]C[5,6a]C[5])(NC[6a])2	125.2900	0.000	1	125.2900	0.000	1	125.2900	0.000	1	125.2900	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:4:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C[6a]-3:C-4:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(COO)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CC[6a]HH)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(COO){1|O<2>,2|H<1>,4|C<3>}	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CC[6a]HH){2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	118.6670	0.000	1	118.6670	0.000	1	122.8485	34.970	2	122.8485	34.970	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:4:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C[6a]-3:C-4:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(COO)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CH3)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(COO){1|O<2>,2|H<1>,4|C<3>}	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CH3){2|H<1>,4|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	127.0300	0.000	1	127.0300	0.000	1	122.8485	34.970	2	122.8485	34.970	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:Si-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]SiH)(COO)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(SiC[6a]CC)(H)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]SiH)(COO){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(SiC[6a]CC)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	125.0400	0.000	1	125.0400	0.000	1	125.0400	0.000	1	125.0400	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H)	C(N[5]C[5,6a]C[5])(CBrC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(CBrC)(O)	121.1880	0.000	1	121.1880	0.000	1	120.3522	1.862	6	121.6581	5.172	10	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H)	C(N[5]C[5,6a]C[5])(CCC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(CCC)(O)	121.7025	0.773	2	121.7025	0.597	2	120.3522	1.862	6	121.6581	5.172	10	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H)	C(N[5]C[5,6a]C[5])(CCH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(CCH)(O)	119.1733	0.315	3	119.1733	0.099	3	120.3522	1.862	6	121.6581	5.172	10	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CH3)(H)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC[6a]O){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CH3)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	125.3160	0.000	1	125.3160	0.000	1	125.3160	0.000	1	121.6581	5.172	10	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:1:	3:3:1:	N[5,6]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CC[6a]HH)(H)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>}	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	124.0840	0.000	1	124.0840	0.000	1	123.0507	3.902	3	121.6581	5.172	10	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:1:	3:3:1:	N[5,6]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CH3)(H)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CH3)(H){1|C<3>,1|C<4>,1|H<1>}	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	120.7730	0.000	1	122.5340	6.202	2	123.0507	3.902	3	121.6581	5.172	10	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:1:	3:3:1:	N[5,6]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CH3)(H)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O){3|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CH3)(H){1|H<1>,2|C<4>}	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	124.2950	0.000	1	122.5340	6.202	2	123.0507	3.902	3	121.6581	5.172	10	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CHHO)(H)	C(N[5]C[5,6a]C[5])(CCCO)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CHHO)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(CCCO)(O)	128.4045	0.173	2	128.4045	0.030	2	128.4045	0.030	2	126.6507	9.243	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[5]-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC[5]O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CH3)(H)	C(N[5]C[5,6a]C[5])(C[5]C[5]2Fe)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC[5]O){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CH3)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(C[5]C[5]2Fe)(O)	123.1430	0.000	1	123.1430	0.000	1	123.1430	0.000	1	126.6507	9.243	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:4:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(COO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CH3)2	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(COO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CH3)2{2|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	123.6485	4.784	2	123.6485	22.883	2	123.6485	22.883	2	123.6485	22.883	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:4:	4:3:1:1:	6:3:1:	C-3:C[5]-4:C[5]-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5x3,5x5,20x6]-6:N[5]-3:O-1:	N[5](CC[5x3,5x5,20x6]O)(C[5]C[5]HH)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(N[5]C[5]2)(O)	N[5](CC[5x3,5x5,20x6]O)(C[5]C[5]HH)2{4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(N[5]C[5]2)(O)	124.8656	8.139	10	124.8656	66.236	10	124.8656	66.236	10	124.8656	66.236	10	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	3:4:4:	4:3:1:1:	6:3:2:	C-3:C[5]-4:C[5]-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5x3,5x5,20x6]-6:N[5]-3:O-2:	N[5](CC[5x3,5x5,20x6]O)(C[5]C[5]HH)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(N[5]C[5]2)(OIr)	N[5](CC[5x3,5x5,20x6]O)(C[5]C[5]HH)2{4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(N[5]C[5]2)(OIr)	124.5460	6.210	2	124.5460	38.562	2	124.5460	38.562	2	124.5460	38.562	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:2:4:3:	3:4:1:	C[5]-4:N[5]-2:C-3:	N[5]-3:S[5]-2:C-4:C-3:	N[5]-3:C-4:O-1:	N[5](C[5]S[5]CC)(N[5]C[5])(CCO)	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CCH)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]S[5]CC)(N[5]C[5])(CCO){1|N<3>}	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CCH){1|N<3>}	C(N[5]C[5]N[5])(CH3)(O)	122.0280	0.000	1	122.0280	0.000	1	122.0280	0.000	1	122.0280	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:2:4:4:	3:3:1:	C[5]-4:N[5]-2:C-3:	N[5]-3:S[5]-2:C-4:C-4:	N[5]-3:C[6a]-3:O-1:	N[5](C[5]S[5]CC)(N[5]C[5])(CC[6a]O)	C[5](N[5]N[5]C)(S[5]C[5])(CH3)2	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]S[5]CC)(N[5]C[5])(CC[6a]O){1|N<3>}	C[5](N[5]N[5]C)(S[5]C[5])(CH3)2{1|N<3>}	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	126.6620	0.000	1	126.6620	0.000	1	126.6620	0.000	1	126.6620	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:2:4:4:	3:4:1:	C[5]-4:N[5]-2:C-3:	N[5]-3:O[5]-2:C-4:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]O[5]CC)(N[5]C[5])(CCO)	C[5](N[5]N[5]C)(O[5]C[5])(CH3)2	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]O[5]CC)(N[5]C[5])(CCO){1|C<3>}	C[5](N[5]N[5]C)(O[5]C[5])(CH3)2{1|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	127.3470	0.000	1	127.3470	0.000	1	127.3470	0.000	1	125.4040	2.880	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:2:4:4:	3:4:1:	C[5]-4:N[5]-2:C-3:	N[5]-3:S[5]-2:C-4:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]S[5]CC)(N[5]C[5])(CCO)	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CH3)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]S[5]CC)(N[5]C[5])(CCO){1|N<3>}	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CH3){1|N<3>}	C(N[5]C[5]N[5])(CH3)(O)	124.6530	0.000	1	124.6530	0.000	1	124.4325	0.097	2	125.4040	2.880	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:2:4:4:	3:4:1:	C[5]-4:N[5]-2:C-3:	N[5]-3:S[5]-2:C-4:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]S[5]CC)(N[5]C[5])(CCO)	C[5](N[5]N[5]C)(S[5]C[5])(CCHN)(CH3)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]S[5]CC)(N[5]C[5])(CCO){1|N<3>}	C[5](N[5]N[5]C)(S[5]C[5])(CCHN)(CH3){1|N<3>}	C(N[5]C[5]N[5])(CH3)(O)	124.2120	0.000	1	124.2120	0.000	1	124.4325	0.097	2	125.4040	2.880	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:3:2:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(H){1|H<1>,1|O<2>,3|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	124.0180	0.000	1	123.8357	0.499	3	125.6138	12.979	4	123.8417	11.480	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:3:2:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(H){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	123.7445	0.974	2	123.8357	0.499	3	125.6138	12.979	4	123.8417	11.480	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:3:2:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(H)	C(N[5]C[5]N[5])(CHHO)(O)	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(H){1|H<1>,1|O<2>,3|C<3>}	C(N[5]C[5]N[5])(CHHO)(O)	130.9480	0.000	1	130.9480	0.000	1	125.6138	12.979	4	123.8417	11.480	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:3:2:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]S[5]H)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]S[5]H)(N[5]C[5])(CCO){1|N<3>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(H){1|N<3>,2|C<3>,2|H<1>}	C(N[5]C[5]N[5])(CH3)(O)	121.4790	0.565	3	121.4790	0.319	3	121.4790	0.319	3	123.8417	11.480	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:3:2:4:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:N[5]-3:O[5]-2:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]O[5]C)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(CH3)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]O[5]C)(N[5]C[5])(CCO){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(CH3){1|H<1>,1|O<2>,3|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	124.0650	0.000	1	125.7006	1.317	5	125.7006	1.317	5	124.8770	2.884	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:3:2:4:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:N[5]-3:O[5]-2:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]O[5]C)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(CH3)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]O[5]C)(N[5]C[5])(CCO){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(CH3){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	126.1095	0.801	4	125.7006	1.317	5	125.7006	1.317	5	124.8770	2.884	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:3:2:4:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:N[5]-3:S[5]-2:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]S[5]C)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(CH3)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]S[5]C)(N[5]C[5])(CCO){1|N<3>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(CH3){1|N<3>,2|C<3>,2|H<1>}	C(N[5]C[5]N[5])(CH3)(O)	122.8180	0.407	2	122.8180	0.166	2	122.8180	0.166	2	124.8770	2.884	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:3:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5a]-3:N[5]-3:H-1:	N[5](C[5]C[6a]N[5]H)(N[5]C[5])(CC[5a]H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]N[5]C)(H)	C(C[5a]C[5a]S[5a])(N[5]C[5]N[5])(H)	N[5](C[5]C[6a]N[5]H)(N[5]C[5])(CC[5a]H){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]N[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(N[5]C[5]N[5])(H)	122.8420	0.000	1	122.8420	0.000	1	122.8420	0.000	1	122.8420	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:3:4:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	N[5,6]-3:N[5]-3:C-4:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]N[5,6]CH)(N[5]C[5,6])(CCO)	C[5](N[5,6]C[5,6]C[6])(N[5]N[5]C)(CCHH)(H)	C(N[5]C[5]N[5])(CCH)(O)	N[5](C[5]N[5,6]CH)(N[5]C[5,6])(CCO){2|C<3>}	C[5](N[5,6]C[5,6]C[6])(N[5]N[5]C)(CCHH)(H){1|H<1>,2|C<3>}	C(N[5]C[5]N[5])(CCH)(O)	122.4890	0.000	1	122.4890	0.000	1	122.4890	0.000	1	122.4890	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:3:4:2:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:N[5]-3:C-4:O[5]-2:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]O[5]C)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(CN[5a]HH)(O[5]C[5])	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]O[5]C)(N[5]C[5])(CCO){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5]C)(CN[5a]HH)(O[5]C[5]){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	125.4300	0.000	1	125.4300	0.000	1	125.4300	0.000	1	125.4300	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:1:1:	C[5]-4:N[5]-2:C-3:	C[5a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:H-1:O-1:	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CHO)	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(H)(O)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CHO){2|H<1>,3|C<3>}	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|C<3>,1|C<4>,1|N<2>,2|N<3>}	C(N[5]C[5]N[5])(H)(O)	126.0930	0.000	1	126.0930	0.000	1	126.0930	0.000	1	126.3290	0.555	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:1:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:H-1:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CHO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(H)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CHO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(N[5]C[5]N[5])(H)(O)	127.4310	0.000	1	126.4077	0.795	3	126.4077	0.795	3	126.3290	0.555	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:1:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:H-1:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CHO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(H)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CHO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(H)(O)	125.8960	0.139	2	126.4077	0.795	3	126.4077	0.795	3	126.3290	0.555	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO)	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CCH)(O)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(N[5]N[5]C)(H){1|H<1>,3|C<3>}	C(N[5]C[5]N[5])(CCH)(O)	123.5590	1.075	2	123.5590	1.155	2	123.5590	1.155	2	125.4807	7.606	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CNS)	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NCH)(S)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CNS){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(N[5]N[5]C)(H){1|H<1>,3|C<3>}	C(N[5]C[5]N[5])(NCH)(S)	127.2480	0.000	1	127.2480	0.000	1	127.2480	0.000	1	125.4807	7.606	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CHH)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|Cl<1>,1|H<1>,3|C<3>}	C(N[5]C[5]N[5])(CHH)(O)	124.3110	0.000	1	124.3110	0.000	1	124.3110	0.000	1	125.4807	7.606	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:H-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]H){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]N[5])(C[6a]C[6a]2)(H)	120.2410	0.000	1	120.2410	0.000	1	120.2410	0.000	1	125.4807	7.606	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]O){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	122.1440	0.824	4	122.1440	0.679	4	122.1440	0.679	4	125.4807	7.606	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NHH)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	C(N[5]C[5]N[5])(NHH)(O)	123.5320	0.000	1	124.1555	0.778	2	124.1555	0.778	2	125.4807	7.606	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NHH)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(NHH)(O)	124.7790	0.000	1	124.1555	0.778	2	124.1555	0.778	2	125.4807	7.606	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNS)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NC[6a]H)(S)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNS){2|H<1>,3|C<3>}	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(N[5]N[5]C)(H){1|H<1>,4|C<3>}	C(N[5]C[5]N[5])(NC[6a]H)(S)	126.3390	0.000	1	126.3390	0.000	1	127.2834	0.426	18	125.4807	7.606	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNS)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NCH)(S)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNS){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(NCH)(S)	127.4710	0.475	2	127.4710	0.226	2	127.2834	0.426	18	125.4807	7.606	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNS)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NC[6a]H)(S)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNS){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(NC[6a]H)(S)	126.9070	0.000	1	126.9070	0.000	1	127.2834	0.426	18	125.4807	7.606	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNS)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NHH)(S)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNS){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(NHH)(S)	127.3510	0.671	14	127.3510	0.450	14	127.2834	0.426	18	125.4807	7.606	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	N[5,6]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]N[5,6]C[5]H)(N[5]C[5,6])(CNO)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]2H)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NC[6a]H)(O)	N[5](C[5]N[5,6]C[5]H)(N[5]C[5,6])(CNO){1|H<1>,2|C<3>,2|C<4>}	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]2H)(N[5]N[5]C)(H){2|C<3>,2|C<4>,5|H<1>}	C(N[5]C[5]N[5])(NC[6a]H)(O)	117.5130	0.000	1	117.5130	0.000	1	117.5130	0.000	1	125.4807	7.606	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:3:2:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:N-3:S-2:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNS)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NHH)(SCo)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNS){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(NHH)(SCo)	126.9530	0.157	2	126.9530	0.025	2	126.9530	0.025	2	126.9530	0.025	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:3:3:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:N-3:N-3:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNN)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NHH)2	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNN){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	C(N[5]C[5]N[5])(NHH)2	128.0180	0.000	1	128.0180	0.000	1	128.0180	0.000	1	128.0180	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[5a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(N[5]N[5]C)(H){1|H<1>,1|N<3>,3|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	125.1510	0.000	1	125.1510	0.000	1	124.0922	0.455	5	124.0914	0.538	58	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[5a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO)	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>}	C(N[5]C[5]N[5])(CH3)(O)	123.5795	0.387	2	123.5795	0.150	2	124.0922	0.455	5	124.0914	0.538	58	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[5a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO)	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(N[5]N[5]C)(H){1|H<1>,3|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	124.1800	0.000	1	124.1800	0.000	1	124.0922	0.455	5	124.0914	0.538	58	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[5a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO)	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5a]C[5]H)(N[5]C[5])(CCO){1|S<2>,2|C<3>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)(N[5]N[5]C)(H){1|C<4>,3|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	123.9710	0.000	1	123.9710	0.000	1	124.0922	0.455	5	124.0914	0.538	58	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[5](C[6a]C[6a,6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a,6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){5|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	123.5071	0.775	7	123.5071	0.600	7	124.0913	0.555	53	124.0914	0.538	58	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(N[5]N[5]C)(H){1|H<1>,4|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	123.7375	0.842	6	123.7375	0.709	6	124.0913	0.555	53	124.0914	0.538	58	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(CCHH)(O)	124.7318	0.779	5	124.7318	0.607	5	124.0913	0.555	53	124.0914	0.538	58	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	C(N[5]C[5]N[5])(CH3)(O)	123.5580	0.000	1	124.1581	0.406	34	124.0913	0.555	53	124.0914	0.538	58	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|Cl<1>,1|H<1>,3|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	123.5965	0.754	2	124.1581	0.406	34	124.0913	0.555	53	124.0914	0.538	58	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|H<1>,1|O<2>,3|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	124.8220	0.000	1	124.1581	0.406	34	124.0913	0.555	53	124.0914	0.538	58	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|Cl<1>,3|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	123.8450	0.000	1	124.1581	0.406	34	124.0913	0.555	53	124.0914	0.538	58	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	124.2054	0.634	29	124.1581	0.406	34	124.0913	0.555	53	124.0914	0.538	58	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){1|N<2>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)(N[5]N[5]C)(H){1|H<1>,3|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	124.8330	0.000	1	124.8330	0.000	1	124.0913	0.555	53	124.0914	0.538	58	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:2:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:O-2:	N[5]-3:C[6a]-3:O-1:	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){1|C<4>,2|C<3>,2|H<1>}	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	124.2350	0.000	1	122.8880	3.629	2	122.8880	3.629	2	124.4623	9.250	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:2:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:O-2:	N[5]-3:C[6a]-3:O-1:	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	121.5410	0.000	1	122.8880	3.629	2	122.8880	3.629	2	124.4623	9.250	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:2:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:O-2:	N[5]-3:N-3:S-1:	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CNS)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	C(N[5]C[5]N[5])(NHH)(S)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CNS){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){1|C<4>,2|C<3>,2|H<1>}	C(N[5]C[5]N[5])(NHH)(S)	127.6110	0.000	1	127.6110	0.000	1	127.6110	0.000	1	124.4623	9.250	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:2:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:O-2:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){1|C<4>,2|C<3>,2|H<1>}	C(N[5]C[5]N[5])(CH3)(O)	124.2530	0.000	1	124.5804	0.629	5	124.5804	0.629	5	124.5804	0.629	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:2:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:O-2:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	125.1985	0.087	2	124.5804	0.629	5	124.5804	0.629	5	124.5804	0.629	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:2:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:O-2:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	124.1260	1.106	2	124.5804	0.629	5	124.5804	0.629	5	124.5804	0.629	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:3:	3:2:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:N-3:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]N)(N[5]C[5])(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(NCH)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]C[5]N)(N[5]C[5])(COO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(NCH){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(OC)(O)	122.8605	0.602	2	122.8605	0.362	2	122.8605	0.362	2	122.8605	0.362	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:H-1:	N[5](C[5]C[5]HH)(N[5]C[5])(CC[6a]H)	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2	C(N[5]C[5]N[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5]HH)(N[5]C[5])(CC[6a]H){1|O<2>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2{1|O<2>}	C(N[5]C[5]N[5])(C[6a]C[6a]2)(H)	123.1650	0.000	1	123.1650	0.000	1	123.1650	0.000	1	123.1650	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:4:	C[5]-4:Ge[5]-2:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:C-4:	N[5](C[5]C[5]HH)(Ge[5]N[5])(CC[6a]C)	C[5](C[5]N[5]HH)(N[5]Ge[5]C)(H)2	C(C[6a]C[6a]N[6a])(N[5]Ge[5]C[5])(CH3)	N[5](C[5]C[5]HH)(Ge[5]N[5])(CC[6a]C){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]Ge[5]C)(H)2{1|C<3>}	C(C[6a]C[6a]N[6a])(N[5]Ge[5]C[5])(CH3)	125.7165	4.861	2	125.7165	23.633	2	125.7165	23.633	2	125.7165	23.633	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:1:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(N[5]C[5])(CCO)	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2	C(N[5]C[5]N[5])(CN[5a]HH)(O)	N[5](C[5]C[5]HH)(N[5]C[5])(CCO){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2{1|C<3>}	C(N[5]C[5]N[5])(CN[5a]HH)(O)	125.2620	0.000	1	125.2620	0.000	1	125.2620	0.000	1	124.5365	1.053	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:1:1:	3:4:1:	C[5]-4:Se[5]-2:C-3:	C[5,5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,5,6]HH)(Se[5]C[5,5,6])(CCO)	C[5](C[5,5,6]C[5,5,6]2O)(N[5]Se[5]C)(H)2	C(N[5]Se[5]C[5])(CH3)(O)	N[5](C[5]C[5,5,6]HH)(Se[5]C[5,5,6])(CCO){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,5,6]C[5,5,6]2O)(N[5]Se[5]C)(H)2{1|H<1>,4|C<4>}	C(N[5]Se[5]C[5])(CH3)(O)	123.8110	0.000	1	123.8110	0.000	1	123.8110	0.000	1	124.5365	1.053	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:2:4:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6]-4:N[5]-3:S[5]-2:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[6]S[5]C)(N[5]C[5])(CCO)	C[5](C[6]C[6]2H)(N[5]N[5]C)(S[5]C[5])(CH3)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6]S[5]C)(N[5]C[5])(CCO){1|H<1>,1|N<3>,2|C<4>}	C[5](C[6]C[6]2H)(N[5]N[5]C)(S[5]C[5])(CH3){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C(N[5]C[5]N[5])(CH3)(O)	124.1090	0.000	1	124.1090	0.000	1	124.1090	0.000	1	124.1090	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CNO)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NHH)(O)	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CNO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H){1|C<4>,3|C<3>,4|H<1>}	C(N[5]C[5]N[5])(NHH)(O)	124.6460	0.000	1	124.6460	0.000	1	124.6460	0.000	1	123.8620	5.697	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CNS)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NCH)(S)	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CNS){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H){1|C<4>,3|C<3>,4|H<1>}	C(N[5]C[5]N[5])(NCH)(S)	125.9420	0.000	1	125.9420	0.000	1	125.5065	0.379	2	123.8620	5.697	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CNS)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NC[6a]H)(S)	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CNS){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H){1|C<4>,3|C<3>,4|H<1>}	C(N[5]C[5]N[5])(NC[6a]H)(S)	125.0710	0.000	1	125.0710	0.000	1	125.5065	0.379	2	123.8620	5.697	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5]C[5]CH)(N[5]C[5])(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC[6a]O)(H)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CH)(N[5]C[5])(CC[6a]O){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC[6a]O)(H){1|C<3>}	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	119.8140	0.000	1	119.8140	0.000	1	119.8140	0.000	1	123.8620	5.697	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:3:1:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5,5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H)	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H){2|C<3>,3|H<1>}	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	123.8370	0.000	1	123.8370	0.000	1	123.8370	0.000	1	123.8620	5.697	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CCO)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CCO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H){1|Cl<1>,1|C<4>,3|C<3>,3|H<1>}	C(N[5]C[5]N[5])(CH3)(O)	121.9090	0.000	1	121.9090	0.000	1	121.9090	0.000	1	122.8040	0.854	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(N[5]C[5])(CCO)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCH)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5]CH)(N[5]C[5])(CCO){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCH)(H){1|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	123.7550	0.000	1	123.7550	0.000	1	123.2515	0.507	2	122.8040	0.854	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(N[5]C[5])(CCO)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CNO)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5]CH)(N[5]C[5])(CCO){3|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(CNO)(H){1|H<1>}	C(N[5]C[5]N[5])(CH3)(O)	122.7480	0.000	1	122.7480	0.000	1	123.2515	0.507	2	122.8040	0.854	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:4:1:	3:2:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(N[5]C[5])(COO)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCHH)(H)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCHH)(H){1|C<3>}	C(N[5]C[5]N[5])(OC)(O)	125.8220	0.000	1	125.8220	0.000	1	125.8220	0.000	1	125.8220	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:4:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CHHI)(H)	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(O)	N[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]O){1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(CHHI)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(O)	122.2240	0.000	1	122.2240	0.000	1	122.2240	0.000	1	122.2240	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:4:2:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-3:C-4:O-2:	N[5]-3:C[6a]-3:O-1:	N[5](C[5]C[5]CO)(N[5]C[5])(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CF3)(OH)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CO)(N[5]C[5])(CC[6a]O){1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(CF3)(OH){1|C<4>}	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	123.2930	0.000	1	123.2930	0.000	1	123.4370	0.279	3	124.9195	8.977	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:4:2:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-3:C-4:O-2:	N[5]-3:C[6a]-3:O-1:	N[5](C[5]C[5]CO)(N[5]C[5])(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(OH)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CO)(N[5]C[5])(CC[6a]O){1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(OH){1|C<4>}	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	123.5090	0.725	2	123.5090	0.526	2	123.4370	0.279	3	124.9195	8.977	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:4:2:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-3:C-4:O-2:	N[5]-3:N-3:S-1:	N[5](C[5]C[5]CO)(N[5]C[5])(CNS)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CF3)(OH)	C(N[5]C[5]N[5])(NHH)(S)	N[5](C[5]C[5]CO)(N[5]C[5])(CNS){1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(CF3)(OH){1|C<4>}	C(N[5]C[5]N[5])(NHH)(S)	129.3670	0.000	1	129.3670	0.000	1	129.3670	0.000	1	124.9195	8.977	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:4:3:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-3:C-4:C-3:	N[5]-3:C[6a]-3:O-1:	N[5](C[5]C[5]CC)(N[5]C[5])(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(COO)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CC)(N[5]C[5])(CC[6a]O){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(COO){1|C<3>}	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	121.7880	0.000	1	121.7880	0.000	1	121.7880	0.000	1	121.7880	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:4:3:	3:3:3:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-3:C-4:N-3:	N[5]-3:N-3:N-3:	N[5](C[5]C[5]CN)(N[5]C[5])(CNN)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(NHN)	C(N[5]C[5]N[5])(NHH)2	N[5](C[5]C[5]CN)(N[5]C[5])(CNN){1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(NHN){1|C<4>}	C(N[5]C[5]N[5])(NHH)2	130.0650	0.000	1	130.0650	0.000	1	130.0650	0.000	1	130.0650	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:4:4:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[5,6]-4:N[5]-3:C-4:C-4:	N[5]-3:N-3:S-1:	N[5](C[5]C[5,6]CC)(N[5]C[5,6])(CNS)	C[5](C[5,6]C[5,6]C[6]H)(N[5]N[5]C)(CH3)2	C(N[5]C[5]N[5])(NHH)(S)	N[5](C[5]C[5,6]CC)(N[5]C[5,6])(CNS){1|H<1>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]N[5]C)(CH3)2{2|C<4>,2|H<1>}	C(N[5]C[5]N[5])(NHH)(S)	129.2350	0.000	1	129.2350	0.000	1	129.2350	0.000	1	129.9642	0.337	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:4:4:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:N[5]-3:C-4:C-4:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CC)(O[5]C[5])(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]O[5]C)(CH3)2	C(C[6a]C[6a,6a]2)(N[5]C[5]O[5])(O)	N[5](C[5]C[5]CC)(O[5]C[5])(CC[6a]O){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]O[5]C)(CH3)2{1|H<1>,1|O<2>}	C(C[6a]C[6a,6a]2)(N[5]C[5]O[5])(O)	130.5810	0.000	1	130.5810	0.000	1	130.5810	0.000	1	129.9642	0.337	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:4:4:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:C[6a]-3:O-1:	N[5](C[5]C[5]CC)(O[5]C[5])(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]O[5]C)(CH3)2	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5]CC)(O[5]C[5])(CC[6a]O){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]O[5]C)(CH3)2{1|H<1>,1|O<2>}	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	130.0205	0.302	2	130.0205	0.091	2	130.0205	0.091	2	129.9642	0.337	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:4:4:	3:3:2:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:N-3:N-2:	N[5](C[5]C[5]CC)(N[5]C[5])(CNN)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)2	C(N[5]C[5]N[5])(NHH)(NC)	N[5](C[5]C[5]CC)(N[5]C[5])(CNN){1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)2{1|C<4>}	C(N[5]C[5]N[5])(NHH)(NC)	128.2930	0.000	1	128.2930	0.000	1	128.2930	0.000	1	128.2930	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:4:3:1:	3:2:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:S-2:S-1:	N[5](C[5]C[5]2H)(N[5]C[5])(CSS)	C[5](C[5]C[5]2Fe)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(SC)(S)	N[5](C[5]C[5]2H)(N[5]C[5])(CSS){1|Fe<10>,1|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]2Fe)(C[5]C[5]HH)(N[5]N[5]C)(H){1|C<3>,2|C<4>,2|H<1>}	C(N[5]C[5]N[5])(SC)(S)	127.2090	0.000	1	127.2090	0.000	1	127.2090	0.000	1	124.0130	21.014	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:4:3:1:	3:2:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(O[5]C[5])(COO)	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(N[5]O[5]C)(H)	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]2H)(O[5]C[5])(COO){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(N[5]O[5]C)(H){1|C<3>,1|C<4>,1|O<1>,1|S<2>,2|H<1>}	C(N[5]C[5]O[5])(OC)(O)	119.5790	0.000	1	120.0930	0.528	2	120.0930	0.528	2	124.0130	21.014	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:4:3:1:	3:2:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(O[5]C[5])(COO)	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(N[5]O[5]C)(H)	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]2H)(O[5]C[5])(COO){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(N[5]O[5]C)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(N[5]C[5]O[5])(OC)(O)	120.6070	0.000	1	120.0930	0.528	2	120.0930	0.528	2	124.0130	21.014	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:4:3:1:	3:2:1:	C[5]-4:O[5]-2:C-3:	C[6]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]C[6]H)(O[5]C[5])(COO)	C[5](C[6]C[6]O[6]H)(C[5]C[5]HH)(N[5]O[5]C)(H)	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]C[6]H)(O[5]C[5])(COO){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[6]C[6]O[6]H)(C[5]C[5]HH)(N[5]O[5]C)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(N[5]C[5]O[5])(OC)(O)	128.6570	0.000	1	128.6570	0.000	1	128.6570	0.000	1	124.0130	21.014	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]2H)(N[5]C[5])(CCO)	C[5](C[5]C[5]2Fe)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5]2H)(N[5]C[5])(CCO){1|Fe<10>,1|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]2Fe)(C[5]C[5]HH)(N[5]N[5]C)(H){1|C<3>,2|C<4>,2|H<1>}	C(N[5]C[5]N[5])(CH3)(O)	123.9200	0.000	1	123.9200	0.000	1	123.9200	0.000	1	123.9200	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:2:2:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:C-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]S[5]CH)(C[5]C[5]O)(COO)	C[5](N[5]C[5]C)(S[5]C[5])(CC)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]S[5]CH)(C[5]C[5]O)(COO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(CC)(H){1|O<1>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	116.4860	0.000	1	116.4860	0.000	1	116.4860	0.000	1	116.4860	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:2:4:3:	3:2:1:	C[5]-4:N[5]-3:C-3:	N[5]-3:N[5]-2:C-4:C-3:	N[5]-3:O-2:O-1:	N[5](C[5]N[5]CC)(N[5]C[5]C)(COO)	C[5](N[5]N[5]C)(N[5]C[5])(CCCH)(COO)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]N[5]CC)(N[5]C[5]C)(COO){1|C<3>}	C[5](N[5]N[5]C)(N[5]C[5])(CCCH)(COO){2|C<3>}	C(N[5]C[5]N[5])(OC)(O)	124.3930	0.000	1	124.3930	0.000	1	124.3930	0.000	1	124.3930	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<3>,1|H<1>}	C(N[5]C[5]2)(OC)(O)	118.9030	0.000	1	118.9030	0.000	1	122.4180	10.192	5	122.4180	10.192	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{1|C<4>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	123.2968	2.906	4	123.2968	8.442	4	122.4180	10.192	5	122.4180	10.192	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NCH)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(NCH)(O)	118.8500	0.000	1	118.8500	0.000	1	119.0890	0.086	3	119.7210	0.897	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(NC[6a]H)(O)	119.0000	0.000	1	119.0000	0.000	1	119.0890	0.086	3	119.7210	0.897	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NHH)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(NHH)(O)	119.4170	0.000	1	119.4170	0.000	1	119.0890	0.086	3	119.7210	0.897	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){1|H<1>,1|N<3>}	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{1|N<3>,1|O<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	121.1260	0.000	1	121.1260	0.000	1	121.1260	0.000	1	119.7210	0.897	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CNO)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NCH)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CNO){2|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<4>,1|O<1>}	C(N[5]C[5]2)(NCH)(O)	120.2120	0.000	1	120.2120	0.000	1	120.2120	0.000	1	119.7210	0.897	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]S)(CCO)	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]S)(CCO){1|H<1>,1|O<1>}	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2{1|H<1>,1|S<1>}	C(N[5]C[5]2)(CH3)(O)	117.9940	0.000	1	117.6740	0.205	2	117.6740	0.205	2	117.6740	0.205	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]S)(CCO)	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]S)(CCO){1|O<1>}	C[5](C[5]N[5]O)(N[5]C[5]C)(H)2{1|S<1>}	C(N[5]C[5]2)(CH3)(O)	117.3540	0.000	1	117.6740	0.205	2	117.6740	0.205	2	117.6740	0.205	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:2:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:O-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HO)(C[5]C[5]O)(COO)	C[5](C[5]C[5]H)(N[5]C[5]C)(OC)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HO)(C[5]C[5]O)(COO){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(OC)(H){1|C<4>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	123.7240	0.000	1	123.7240	0.000	1	123.7240	0.000	1	123.7240	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:2:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CCC)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	C(N[5]C[5]2)(CCH)(COO)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CCC){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(N[5]C[5]2)(CCH)(COO)	119.7360	0.000	1	119.7360	0.000	1	119.7360	0.000	1	119.7360	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:O-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HO)(C[5]C[5]O)(CCO)	C[5](C[5]C[5]H)(N[5]C[5]C)(OC)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CCO){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(OC)(H){1|H<1>,1|O<1>}	C(N[5]C[5]2)(CH3)(O)	119.8490	0.000	1	119.8490	0.000	1	119.8490	0.000	1	119.8490	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:2:3:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:N[5]-3:N[5]-2:C-3:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO){1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO){3|C<3>,3|H<1>}	C(N[5]C[5]N[5])(OC)(O)	119.0100	0.000	1	122.5830	25.533	2	122.5830	25.533	2	122.5830	25.533	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:2:3:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:N[5]-3:N[5]-2:C-3:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO){1|S<2>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO){1|Cl<1>,1|H<1>,1|S<2>,3|C<3>}	C(N[5]C[5]N[5])(OC)(O)	126.1560	0.000	1	122.5830	25.533	2	122.5830	25.533	2	122.5830	25.533	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	N[5]-3:C[6a]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(COO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(COO){5|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]C)(H){2|H<1>,7|C<3>}	C(N[5]C[5]N[5])(OC)(O)	117.1330	0.000	1	117.1330	0.000	1	117.1330	0.000	1	117.1330	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CH3)(O)	119.5160	0.000	1	119.5160	0.000	1	118.5110	2.020	2	118.5110	2.020	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(CCO)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(CCO){1|H<1>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){1|S<1>,2|C<3>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	117.5060	0.000	1	117.5060	0.000	1	118.5110	2.020	2	118.5110	2.020	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:3:2:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:O-2:	N[5]-3:H-1:O-1:	N[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CHO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(OH)	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CHO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(OH){3|C<3>,3|H<1>}	C(N[5]C[5]2)(H)(O)	121.2370	0.000	1	121.2370	0.000	1	121.2370	0.000	1	121.2370	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:3:2:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[6a]-3:N[5]-3:N[5]-3:Ge-2:	C[6a]-3:N[5]-3:N-2:	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(GeF)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(GeF){2|C<3>,2|F<1>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	119.5130	0.000	1	119.5130	0.000	1	119.5130	0.000	1	119.5130	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:3:3:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-3:C-3:	N[5]-3:H-1:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]N)(CHO)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO)2	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[5]CC)(C[5]C[5]N)(CHO){1|C<2>,1|C<3>}	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO)2{1|C<2>,1|N<3>,2|C<3>}	C(N[5]C[5]2)(H)(O)	124.0070	0.000	1	124.0070	0.000	1	124.0070	0.000	1	124.0070	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:3:3:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5a]-3:N[5]-3:C[6a]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5]C[5a]C[6a]N[5])(N[5]C[5]C)(COO)	C[5](C[5a]C[5a]O[5a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]C)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5a]C[6a]N[5])(N[5]C[5]C)(COO){1|H<1>,1|O<2>,5|C<3>}	C[5](C[5a]C[5a]O[5a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]C){4|H<1>,8|C<3>}	C(N[5]C[5]N[5])(OC)(O)	125.8450	0.000	1	125.8450	0.000	1	125.8450	0.000	1	125.8450	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(OC[6])(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(COO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)(H){1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(OC[6])(O)	123.2890	0.000	1	123.2890	0.000	1	123.2890	0.000	1	122.9486	5.994	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]C)(COO)	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|H<1>}	C(N[5]C[5]2)(OC)(O)	117.7060	0.000	1	117.7060	0.000	1	122.9259	6.413	15	122.9486	5.994	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(CCCH)(H){1|H<1>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	123.0392	2.955	4	123.0392	8.735	4	122.9259	6.413	15	122.9486	5.994	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCHO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(CCHO)(H){1|H<1>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	123.4700	0.000	1	123.4700	0.000	1	122.9259	6.413	15	122.9486	5.994	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]CH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]CH)(H){1|H<1>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	123.3107	2.411	4	123.3107	5.811	4	122.9259	6.413	15	122.9486	5.994	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]HN)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]HN)(H){1|H<1>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	122.8730	2.637	3	122.8730	6.955	3	122.9259	6.413	15	122.9486	5.994	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(CCHO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|C<3>,1|H<1>}	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(CCHO)(H){1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(OC)(O)	124.3465	0.036	2	124.3465	0.001	2	122.9259	6.413	15	122.9486	5.994	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5,5a]-3:N[5]-3:C-4:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCO)	C[5](C[5,5a]C[5,5a]N[5a])(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCO){1|C<3>,1|N<2>}	C[5](C[5,5a]C[5,5a]N[5a])(N[5]C[5]C)(CCCH)(H){1|C<3>,1|O<1>,1|O<2>}	C(N[5]C[5]2)(CCH)(O)	117.1480	0.000	1	117.1480	0.000	1	117.1480	0.000	1	120.9713	18.515	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCCH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]O){1|C<4>,1|N<3>,1|O<1>}	C[5](C[5]C[5]O)(N[5]C[5]C)(CCCH)(H){1|C<4>,1|N<3>,1|O<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	120.1350	0.000	1	120.1350	0.000	1	120.1350	0.000	1	120.9713	18.515	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCH)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[5a]HH)(H)	C(N[5]C[5]2)(CC[5a]C)(H)	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCH){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[5a]HH)(H){1|C<4>,1|S<1>}	C(N[5]C[5]2)(CC[5a]C)(H)	125.6310	0.000	1	125.6310	0.000	1	125.6310	0.000	1	120.9713	18.515	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5,6a]-3:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CHHS)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CCO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CHHS)(H){1|H<1>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(CH3)(O)	118.5480	0.000	1	118.5480	0.000	1	118.5480	0.000	1	118.6520	0.481	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO){1|H<1>,1|O<2>}	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	C(N[5]C[5]2)(CCHN)(O)	119.9240	0.000	1	119.9240	0.000	1	118.6728	0.598	5	118.6520	0.481	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCO)	C[5](C[5]N[5]O)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCO){1|H<1>,1|O<1>}	C[5](C[5]N[5]O)(N[5]C[5]C)(CCHH)(H){1|H<1>,1|S<1>}	C(N[5]C[5]2)(CH3)(O)	118.6810	0.136	2	118.6810	0.018	2	118.6728	0.598	5	118.6520	0.481	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCO)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCO){1|H<1>,1|O<1>}	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|H<1>,1|S<1>}	C(N[5]C[5]2)(CH3)(O)	117.9840	0.000	1	117.9840	0.000	1	118.6728	0.598	5	118.6520	0.481	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCO)	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]N[5]S)(CCO){1|H<1>,1|O<1>}	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(H){1|H<1>,1|S<1>}	C(N[5]C[5]2)(CH3)(O)	118.0940	0.000	1	118.0940	0.000	1	118.6728	0.598	5	118.6520	0.481	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	C[5](C[5]O[5]H)(N[5]C[5]C)(CC[6a]HH)(H)	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){1|H<1>}	C[5](C[5]O[5]H)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	120.9880	0.000	1	120.9880	0.000	1	120.9880	0.000	1	120.9880	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:2:	3:3:1:	C[5]-4:C[5]-3:C-3:	N[5,6a]-3:N[5]-3:C-4:O-2:	N[5]-3:C-3:H-1:	N[5](C[5]N[5,6a]CO)(C[5]C[5,6a]O)(CCH)	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)(OC)	C(N[5]C[5]2)(CC[6a]H)(H)	N[5](C[5]N[5,6a]CO)(C[5]C[5,6a]O)(CCH){2|C<3>}	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)(OC){2|C<3>,2|O<1>}	C(N[5]C[5]2)(CC[6a]H)(H)	119.1490	0.000	1	119.1490	0.000	1	119.1490	0.000	1	119.1490	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:4:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]O)(CCO)	C[5](C[5]C[5]H)(N[5]C[5]C)(CH3)2	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CCO){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(CH3)2{1|H<1>,1|O<1>}	C(N[5]C[5]2)(CC3)(O)	120.9145	0.299	2	120.9145	0.089	2	120.9145	0.089	2	120.9145	0.089	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-2:H-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCH)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCH){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CC)(H)	123.5880	0.000	1	123.5880	0.000	1	123.5880	0.000	1	124.2580	0.898	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO){1|O<2>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H){1|O<1>,2|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	124.9280	0.000	1	124.9280	0.000	1	124.9280	0.000	1	124.2580	0.898	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]O)	C[5](C[6a]C[6a]N[6a])(C[5]C[6a]N[5]H)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]O){1|H<1>,2|N<2>,3|C<3>}	C[5](C[6a]C[6a]N[6a])(C[5]C[6a]N[5]H)(N[5]C[5]C)(H){1|H<1>,1|N<2>,4|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	121.1440	0.000	1	121.1440	0.000	1	121.1440	0.000	1	122.5393	7.582	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCH)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCH){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CCH)(H)	124.7190	0.000	1	124.7190	0.000	1	125.7187	0.797	3	122.5393	7.582	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCH)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC[6a]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCH){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]H)(H)	126.2185	0.308	2	126.2185	0.095	2	125.7187	0.797	3	122.5393	7.582	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CCH)(O)	119.7180	0.000	1	119.7180	0.000	1	121.4888	6.584	5	122.5393	7.582	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CCH)(O)	119.6440	0.465	2	119.6440	0.216	2	121.4888	6.584	5	122.5393	7.582	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC[6a]O)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]O)(O)	124.2190	1.127	2	124.2190	1.270	2	121.4888	6.584	5	122.5393	7.582	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]O){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|C<4>,2|C<3>,4|H<1>}	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	122.8140	0.000	1	122.8140	0.000	1	121.0940	5.917	2	122.5393	7.582	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]N[5]C)(H){1|C<4>,2|C<3>,4|H<1>}	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	119.3740	0.000	1	119.3740	0.000	1	121.0940	5.917	2	122.5393	7.582	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5a]C[5]H)(C[5]C[5]N)(CCO)	C[5](C[5a]C[5a]O[5a])(C[5]C[5]CO)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC[6a]HO)(O)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]N)(CCO){2|C<3>,2|H<1>,2|O<2>}	C[5](C[5a]C[5a]O[5a])(C[5]C[5]CO)(N[5]C[5]C)(H){1|N<2>,2|C<3>,3|H<1>}	C(N[5]C[5]2)(CC[6a]HO)(O)	117.6930	0.000	1	117.6930	0.000	1	117.6930	0.000	1	119.4721	1.790	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CCHH)(O)	119.5287	0.652	3	119.5287	0.425	3	119.5832	1.685	16	119.4721	1.790	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC[6a]2H)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]2H)(O)	119.5400	0.000	1	119.5400	0.000	1	119.5832	1.685	16	119.4721	1.790	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CCHH)(O)	120.8660	0.000	1	120.8660	0.000	1	119.5832	1.685	16	119.4721	1.790	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CCCH)(O)	118.3780	0.000	1	118.3780	0.000	1	119.5832	1.685	16	119.4721	1.790	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CCHH)(O)	120.3913	0.692	3	120.3913	0.478	3	119.5832	1.685	16	119.4721	1.790	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CCHN)(O)	120.7430	0.000	1	120.7430	0.000	1	119.5832	1.685	16	119.4721	1.790	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHS)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CCHS)(O)	118.2400	0.000	1	118.2400	0.000	1	119.5832	1.685	16	119.4721	1.790	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	120.3050	0.000	1	120.3050	0.000	1	119.5832	1.685	16	119.4721	1.790	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC[6a]FH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CC[6a]FH)(O)	120.3350	0.000	1	120.3350	0.000	1	119.5832	1.685	16	119.4721	1.790	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCoCH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CCoCH)(O)	120.6000	0.000	1	120.6000	0.000	1	119.5832	1.685	16	119.4721	1.790	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(CCO)	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(CCO){2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H){1|S<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CCHH)(O)	118.4110	0.000	1	118.4110	0.000	1	119.5832	1.685	16	119.4721	1.790	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(CCO)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CHHO)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(CCO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|S<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CHHO)(O)	116.1540	0.000	1	116.1540	0.000	1	119.5832	1.685	16	119.4721	1.790	17	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(C[3]C[3,5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[3]C[3,5]2H)(N[5]C[5]2)(O)	120.7490	0.000	1	120.7490	0.000	1	120.0377	0.996	10	120.0134	0.892	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(C[3]C[3]2C)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[3]C[3]2C)(N[5]C[5]2)(O)	118.8850	0.000	1	118.8850	0.000	1	120.0377	0.996	10	120.0134	0.892	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[3]C[3]2H)(N[5]C[5]2)(O)	119.8452	0.451	6	119.8452	0.203	6	120.0377	0.996	10	120.0134	0.892	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	120.8360	2.148	2	120.8360	4.615	2	120.0377	0.996	10	120.0134	0.892	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5,6]-4:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]S[5]O)(CC[5,6]O)	C[5](C[6a]C[6a]2)(C[5]S[5]HH)(N[5]C[5]C)(H)	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]S[5]O)(CC[5,6]O){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]S[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	118.9900	0.000	1	118.9900	0.000	1	118.9900	0.000	1	120.0134	0.892	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:4:3:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[5]O)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[5]O){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]2H)(N[5]C[5]2)(O)	120.4035	0.616	2	120.4035	0.379	2	120.4035	0.379	2	120.0134	0.892	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[3,5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(COO)	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(COO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]C)(H)2{1|O<1>,2|H<1>,3|C<3>}	C(N[5]C[5]2)(OC)(O)	121.0470	0.000	1	121.0470	0.000	1	124.6150	25.461	2	121.5376	7.930	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[3,5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[3,5]HH)(C[5]N[5]O)(COO)	C[5](C[3,5]C[3]2N[5])(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3,5]HH)(C[5]N[5]O)(COO){1|C<3>,2|C<4>}	C[5](C[3,5]C[3]2N[5])(N[5]C[5]C)(H)2{2|Cl<1>,1|C<3>,1|O<1>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	128.1830	0.000	1	128.1830	0.000	1	124.6150	25.461	2	121.5376	7.930	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO){1|C<3>,2|C<2>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{2|C<3>}	C(N[5]C[5]2)(OC)(O)	120.8540	0.000	1	120.8540	0.000	1	121.9373	7.056	9	121.5376	7.930	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]H)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]H)(COO){3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{2|H<1>}	C(N[5]C[5]2)(OC)(O)	121.9060	0.000	1	121.9060	0.000	1	121.9373	7.056	9	121.5376	7.930	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]2H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|C<4>,3|H<1>}	C[5](C[5]C[5]2H)(N[5]C[5]C)(H)2{1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	124.2360	0.000	1	124.2360	0.000	1	121.9373	7.056	9	121.5376	7.930	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	118.4450	0.000	1	118.0380	0.331	2	121.9373	7.056	9	121.5376	7.930	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|N<2>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|N<2>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	117.6310	0.000	1	118.0380	0.331	2	121.9373	7.056	9	121.5376	7.930	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(COO)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(COO){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2{1|C<4>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	124.3490	0.000	1	124.3490	0.000	1	121.9373	7.056	9	121.5376	7.930	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(COO)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC[6a])(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(COO){3|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2{1|H<1>,1|O<1>}	C(N[5]C[5]2)(OC[6a])(O)	124.5730	0.000	1	124.5730	0.000	1	121.9373	7.056	9	121.5376	7.930	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]N)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]O[5]N)(COO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|N<2>}	C(N[5]C[5]2)(OC)(O)	124.3420	0.000	1	124.3420	0.000	1	121.9373	7.056	9	121.5376	7.930	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(COO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC[6a])(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(COO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|S<1>}	C(N[5]C[5]2)(OC[6a])(O)	121.1000	0.000	1	121.1000	0.000	1	121.9373	7.056	9	121.5376	7.930	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(COS)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SC[6a])(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(COS){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2{1|O<1>,1|S<4>}	C(N[5]C[5]2)(SC[6a])(O)	119.6073	0.539	3	119.6073	0.291	3	119.1615	0.989	4	121.5376	7.930	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]O)(COS)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SC)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(COS){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(SC)(O)	117.8240	0.000	1	117.8240	0.000	1	119.1615	0.989	4	121.5376	7.930	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(N[5]C[5]C)(COO)	C[5](C[5]C[5]CH)(N[5]N[5]C)(H)2	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(COO){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]N[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(N[5]C[5]N[5])(OC)(O)	121.1700	0.000	1	121.1700	0.000	1	121.4547	3.480	3	121.5376	7.930	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(N[5]C[5]C)(COO)	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2{1|C<3>,2|H<1>}	C(N[5]C[5]N[5])(OC)(O)	123.4460	0.000	1	123.4460	0.000	1	121.4547	3.480	3	121.5376	7.930	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(N[5]C[5]C)(COO)	C[5](C[5]C[5]HO)(N[5]N[5]C)(H)2	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(COO){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(N[5]N[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(N[5]C[5]N[5])(OC)(O)	119.7480	0.000	1	119.7480	0.000	1	121.4547	3.480	3	121.5376	7.930	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:N-2:	N[5](C[5]C[5]HH)(C[5]C[5]H)(CNS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SCu)(NN)	N[5](C[5]C[5]HH)(C[5]C[5]H)(CNS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{3|H<1>}	C(N[5]C[5]2)(SCu)(NN)	125.5710	0.000	1	125.5710	0.000	1	125.5710	0.000	1	125.5710	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[4]-3:N[5]-3:H-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[4]H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[4]C[4,5,5]C[4])(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[4]H){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[4]C[4,5,5]C[4])(N[5]C[5]2)(H)	124.5340	0.000	1	124.5340	0.000	1	125.8285	3.351	2	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[4]-3:N[5]-3:H-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[4]H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[4]C[4]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[4]H){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[4]C[4]2)(N[5]C[5]2)(H)	127.1230	0.000	1	127.1230	0.000	1	125.8285	3.351	2	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-3:N[5]-3:H-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[5]C[5]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]H){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[5]C[5]2)(N[5]C[5]2)(H)	121.5975	0.122	2	121.5975	0.015	2	121.5975	0.015	2	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	121.7100	0.000	1	121.7100	0.000	1	119.1693	4.872	3	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5a]O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5a]O){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	117.8990	0.249	2	117.8990	0.062	2	119.1693	4.872	3	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-3:N[5]-3:H-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[6]C[6]2)(N[5]C[5]2)(H)	122.8502	2.871	5	122.8502	8.242	5	122.8502	8.242	5	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[6]C[6]2)(N[5]C[5]2)(O)	119.2250	0.000	1	119.2250	0.000	1	118.8550	0.274	2	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6]O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6]O){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|S<1>}	C(C[6]C[6]2)(N[5]C[5]2)(O)	118.4850	0.000	1	118.4850	0.000	1	118.8550	0.274	2	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	117.3000	0.000	1	119.1615	6.930	2	118.7709	2.227	20	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|O<1>,2|C<4>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	121.0230	0.000	1	119.1615	6.930	2	118.7709	2.227	20	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]O[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]O[6a])(N[5]C[5]2)(O)	120.9100	0.000	1	120.9100	0.000	1	118.7709	2.227	20	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]S)(CC[6a]O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]N[5]S)(CC[6a]O){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|S<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	119.8340	0.000	1	119.8340	0.000	1	118.7709	2.227	20	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	119.9666	0.322	5	119.9666	0.104	5	118.7709	2.227	20	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]S)(CC[6a]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]S)(CC[6a]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|S<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	118.6310	0.242	2	118.6310	0.058	2	118.7709	2.227	20	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]O){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|N<2>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	117.4100	0.374	3	117.4100	0.140	3	118.7709	2.227	20	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	118.7623	1.514	3	118.7623	2.293	3	118.7709	2.227	20	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6a]O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6a]O){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|S<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	116.9133	0.682	3	116.9133	0.465	3	118.7709	2.227	20	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:F-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCF)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]H)(F)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCF){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CC[6a]H)(F)	123.7060	0.000	1	123.7060	0.000	1	123.7060	0.000	1	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(N[5]C[5]2)(CCH)(H)	120.9873	0.194	4	120.9873	0.038	4	123.5551	5.509	16	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CHH)(H)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|O<1>,2|H<1>}	C(N[5]C[5]2)(CHH)(H)	123.1390	0.000	1	123.1390	0.000	1	123.5551	5.509	16	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]HH)(C[5]N[5]C)(CCH)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[5]HH)(C[5]N[5]C)(CCH){3|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|H<1>}	C(N[5]C[5]2)(CCH)(H)	121.9465	1.042	2	121.9465	1.085	2	123.5551	5.509	16	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCH){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CCH)(H)	124.1737	0.407	7	124.1737	0.166	7	123.5551	5.509	16	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCH){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CC[6a]2)(H)	128.6610	0.000	1	128.6610	0.000	1	123.5551	5.509	16	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]Ge)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCH){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CC[6a]Ge)(H)	128.0240	0.000	1	128.0240	0.000	1	123.5551	5.509	16	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:I-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCI)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCC)(I)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCI){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CCC)(I)	123.4800	0.498	2	123.4800	0.248	2	123.4800	0.248	2	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCC)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CCC)(O)	121.9290	0.000	1	121.9290	0.000	1	121.3013	0.415	3	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CCH)(O)	120.6420	0.000	1	120.6420	0.000	1	121.3013	0.415	3	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCS)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CCS)(O)	121.3330	0.000	1	121.3330	0.000	1	121.3013	0.415	3	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(CNO)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NC[6]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CNO){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|O<1>}	C(N[5]C[5]2)(NC[6]H)(O)	119.0228	0.475	4	119.0228	0.226	4	118.2717	0.994	9	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(CNO)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CNO){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|O<1>}	C(N[5]C[5]2)(NC[6a]H)(O)	119.2540	0.000	1	119.2540	0.000	1	118.2717	0.994	9	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]O)(CNO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CNO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(NC[6a]H)(O)	117.2460	0.243	2	117.2460	0.059	2	118.2717	0.994	9	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]O)(CNO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NHS)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CNO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(NHS)(O)	117.3040	0.113	2	117.3040	0.013	2	118.2717	0.994	9	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2	C(N[5]C[5]N[5])2(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O){3|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2{1|C<3>,1|H<1>}	C(N[5]C[5]N[5])2(O)	119.3840	0.000	1	121.9580	13.251	2	121.9580	13.251	2	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2	C(N[5]C[5]N[5])2(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2{1|C<3>,2|H<1>}	C(N[5]C[5]N[5])2(O)	124.5320	0.000	1	121.9580	13.251	2	121.9580	13.251	2	120.8889	8.621	67	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:C-2:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCC)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]H)(CC)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCC){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CC[6a]H)(CC)	123.6590	0.000	1	123.6590	0.000	1	123.6590	0.000	1	122.7680	2.154	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-2:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCH)(OC)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CCH)(OC)	121.0740	0.000	1	121.0740	0.000	1	122.3225	3.118	2	122.7680	2.154	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-2:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]H)(OC)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CC[6a]H)(OC)	123.5710	0.000	1	123.5710	0.000	1	122.3225	3.118	2	122.7680	2.154	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:C-3:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)	122.2460	1.328	2	122.2460	1.763	2	122.3570	0.919	3	123.5442	3.883	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:C-3:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]C)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[6a]H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]C){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[6a]H)	122.5790	0.000	1	122.5790	0.000	1	122.3570	0.919	3	123.5442	3.883	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCC)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]H)(CC[6a]O)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCC){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|N<2>}	C(N[5]C[5]2)(CC[6a]H)(CC[6a]O)	124.0750	0.000	1	124.0750	0.000	1	124.0750	0.000	1	123.5442	3.883	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5]HH)(N[5]C[5]H)(CCC)	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2	C(N[5]C[5]N[5])(CCH)(CCO)	N[5](C[5]C[5]HH)(N[5]C[5]H)(CCC){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2{1|H<1>,1|O<1>}	C(N[5]C[5]N[5])(CCH)(CCO)	126.5750	0.000	1	126.5750	0.000	1	126.5750	0.000	1	123.5442	3.883	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CCO)	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]HO)(O)	N[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CCO){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[5]C)(H)2{1|C<3>,1|O<1>,1|O<2>,2|C<4>}	C(N[5]C[5]2)(CC[6a]HO)(O)	119.9550	0.000	1	119.9550	0.000	1	119.9550	0.000	1	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]H)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]HH)(O)	N[5](C[5]C[5]HH)(C[5]C[5]H)(CCO){1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,1|H<1>}	C(N[5]C[5]2)(CC[6a]HH)(O)	121.2520	0.000	1	121.2520	0.000	1	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CHHO)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|O<1>,2|H<1>}	C(N[5]C[5]2)(CHHO)(O)	119.5050	0.000	1	119.5050	0.000	1	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CN[5]HH)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|O<1>,2|H<1>}	C(N[5]C[5]2)(CN[5]HH)(O)	119.7120	0.000	1	119.7120	0.000	1	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|N<2>}	C(N[5]C[5]2)(CCCH)(O)	120.8640	2.528	4	120.5982	5.145	5	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO){3|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2{1|H<1>,1|N<2>}	C(N[5]C[5]2)(CCCH)(O)	119.5350	0.000	1	120.5982	5.145	5	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]N)(CCO){3|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2{1|H<1>,1|N<2>}	C(N[5]C[5]2)(CH3)(O)	118.8610	0.000	1	118.8610	0.000	1	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(CCO)	C[5](C[5]N[5]HS)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CCO){1|S<2>,2|H<1>}	C[5](C[5]N[5]HS)(N[5]C[5]C)(H)2{1|H<1>,1|O<1>}	C(N[5]C[5]2)(CH3)(O)	120.1260	0.000	1	120.1260	0.000	1	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CCCH)(O)	119.7597	0.359	4	119.7597	0.129	4	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CCHH)(O)	120.0353	1.004	7	120.0353	1.008	7	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CCHN)(O)	118.8790	0.000	1	118.8790	0.000	1	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6]HH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CC[6]HH)(O)	120.4520	0.000	1	120.4520	0.000	1	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]2H)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CC[6a]2H)(O)	120.0155	0.931	2	120.0155	0.867	2	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	119.2180	0.000	1	119.2180	0.000	1	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|S<1>}	C(N[5]C[5]2)(CCCH)(O)	117.4523	0.377	4	117.4523	0.142	4	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|S<1>}	C(N[5]C[5]2)(CCHH)(O)	114.8710	0.000	1	114.8710	0.000	1	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|S<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	113.9130	0.000	1	113.9130	0.000	1	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CHHO)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|S<1>}	C(N[5]C[5]2)(CHHO)(O)	115.3520	0.000	1	115.3520	0.000	1	119.2199	3.952	33	119.2416	3.848	34	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:N-2:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCN)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]HH)(NC[6a])	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCN){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CC[6a]HH)(NC[6a])	120.4080	0.000	1	120.4080	0.000	1	120.4080	0.000	1	120.4080	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:C-3:	N[5](C[5]C[5]HH)(C[5]N[5]Ru)(CCC)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]CH)(CCC)	N[5](C[5]C[5]HH)(C[5]N[5]Ru)(CCC){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2{1|Ru<6>,1|C<3>}	C(N[5]C[5]2)(CC[6a]CH)(CCC)	113.6650	0.000	1	113.6650	0.000	1	113.6650	0.000	1	121.2028	25.389	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:Ge-4:C-3:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CGeC)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(GeC[6a]3)(CC[6a]H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CGeC){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(GeC[6a]3)(CC[6a]H)	123.7153	0.452	3	123.7153	0.205	3	123.7153	0.205	3	121.2028	25.389	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(CC[6a]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(CC[6a]C[6]H)(N[5]C[5]2)(O)	118.0627	0.417	3	118.0627	0.174	3	118.0627	0.174	3	119.2189	2.168	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[3]O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2	C(C[3]C[3]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[3]O){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2{1|O<1>,1|S<4>}	C(C[3]C[3]2H)(N[5]C[5]2)(O)	118.7340	0.000	1	118.7340	0.000	1	118.0123	2.163	3	119.2189	2.168	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[3]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[3]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	118.9830	0.000	1	118.9830	0.000	1	118.0123	2.163	3	119.2189	2.168	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[3]O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(C[3]C[3]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[3]O){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|S<1>}	C(C[3]C[3]2H)(N[5]C[5]2)(O)	116.3200	0.000	1	116.3200	0.000	1	118.0123	2.163	3	119.2189	2.168	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5,6]O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5,6]O){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	116.9600	0.000	1	116.9600	0.000	1	116.9600	0.000	1	119.2189	2.168	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[5]C[5,5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[5]C[5,5]N[5]H)(N[5]C[5]2)(O)	120.7460	0.000	1	120.7460	0.000	1	120.4753	0.727	3	119.2189	2.168	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[5]C[5]2H)(N[5]C[5]2)(O)	119.5200	0.000	1	119.5200	0.000	1	120.4753	0.727	3	119.2189	2.168	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	121.1600	0.000	1	121.1600	0.000	1	120.4753	0.727	3	119.2189	2.168	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	120.7717	0.515	3	120.7717	0.265	3	120.1485	0.596	6	119.2189	2.168	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	119.3995	0.165	2	119.3995	0.027	2	120.1485	0.596	6	119.2189	2.168	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	119.7770	0.000	1	119.7770	0.000	1	120.1485	0.596	6	119.2189	2.168	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:2:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:O-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HO)(C[5]N[5]O)(CCO)	C[5](C[5]N[5]HS)(N[5]C[5]C)(OC)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HO)(C[5]N[5]O)(CCO){1|S<2>,2|H<1>}	C[5](C[5]N[5]HS)(N[5]C[5]C)(OC)(H){1|H<1>,1|O<1>}	C(N[5]C[5]2)(CH3)(O)	120.3580	1.055	2	120.3580	1.113	2	120.3580	1.113	2	120.3580	1.113	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(COO){2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|N<3>,2|O<1>,4|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	123.2500	0.000	1	123.2500	0.000	1	123.2500	0.000	1	120.4644	11.568	8	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,1|N<3>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	121.8960	0.000	1	121.8960	0.000	1	120.5950	3.385	2	120.4644	11.568	8	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]O)(COO)	C[5](C[5]N[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(COO){3|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	119.2940	0.000	1	119.2940	0.000	1	120.5950	3.385	2	120.4644	11.568	8	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]C[6]H)(C[5]C[5]O)(COO)	C[5](C[6]C[6,6a]N[6]H)(C[5]C[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]C[6]H)(C[5]C[5]O)(COO){1|C<3>,1|N<3>,3|H<1>}	C[5](C[6]C[6,6a]N[6]H)(C[5]C[5]H)(N[5]C[5]C)(H){1|H<1>,1|O<1>,4|C<3>}	C(N[5]C[5]2)(OC)(O)	124.1965	0.452	2	124.1965	0.204	2	124.1965	0.204	2	120.4644	11.568	8	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]C[5]H)(N[5]C[5,5]C)(COO)	C[5](C[5,5]N[5,5a]C[5,5]H)(C[5]C[5]2)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5,5]C[5]H)(N[5]C[5,5]C)(COO){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[5](C[5,5]N[5,5a]C[5,5]H)(C[5]C[5]2)(N[5]N[5]C)(H){1|N<3>,1|O<2>,2|C<3>,2|H<1>,4|C<4>}	C(N[5]C[5]N[5])(OC)(O)	116.6040	0.000	1	116.6040	0.000	1	116.6040	0.000	1	120.4644	11.568	8	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5,5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(COO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]N[5]C)(COO)(H)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(COO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]N[5]C)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	C(N[5]C[5]N[5])(OC)(O)	118.6750	0.000	1	118.6750	0.000	1	118.6750	0.000	1	120.4644	11.568	8	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC[6a]C)(H)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO){2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC[6a]C)(H){3|C<3>}	C(N[5]C[5]N[5])(OC)(O)	115.6030	0.000	1	115.6030	0.000	1	115.6030	0.000	1	120.4644	11.568	8	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[3,5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(CCO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CNO)(O)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(CCO){1|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(COO)(H){1|O<1>,3|H<1>}	C(N[5]C[5]2)(CNO)(O)	119.4160	0.000	1	119.4160	0.000	1	119.4160	0.000	1	119.4120	0.000	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[5]CH)(C[5]O[5]S)(CNS)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(NCH)(S)	N[5](C[5]C[5]CH)(C[5]O[5]S)(CNS){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(COO)(H){1|S<1>,2|C<3>}	C(N[5]C[5]2)(NCH)(S)	119.4080	0.000	1	119.4080	0.000	1	119.4080	0.000	1	119.4120	0.000	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<1>,2|H<1>}	C(N[5]C[5]2)(CCHN)(O)	117.4925	1.155	2	117.4925	1.333	2	118.3430	1.651	4	121.1023	26.097	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO)	C[5](C[5]N[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO){3|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>}	C(N[5]C[5]2)(CCHN)(O)	118.5910	0.000	1	118.5910	0.000	1	118.3430	1.651	4	121.1023	26.097	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]CH)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(CNO)(H){1|O<1>}	C(N[5]C[5]2)(CCHN)(O)	119.7960	0.000	1	119.7960	0.000	1	118.3430	1.651	4	121.1023	26.097	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:1:	3:4:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(N[5]C[5]H)(CCO)	C[5](C[5]C[5]HH)(N[5]N[5]C)(COO)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[5]CH)(N[5]C[5]H)(CCO){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(COO)(H){1|H<1>,1|O<1>}	C(N[5]C[5]N[5])(CH3)(O)	130.7540	0.000	1	130.7540	0.000	1	130.7540	0.000	1	121.1023	26.097	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:1:	3:4:1:	C[5]-4:N[5]-3:C-3:	P[5]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]P[5]H)(N[5]C[5]H)(CCO)	C[5](P[5]C[6a]C[5]Rh)(C[6a]C[6a]2)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]P[5]H)(N[5]C[5]H)(CCO){1|Rh<6>,1|H<1>,4|C<3>}	C[5](P[5]C[6a]C[5]Rh)(C[6a]C[6a]2)(N[5]N[5]C)(H){1|O<2>,3|H<1>,5|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	122.4880	0.000	1	122.4880	0.000	1	122.4880	0.000	1	121.1023	26.097	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:3:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:C-3:C-3:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CC)(N[5]C[5]C)(COO)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCO)(COO)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CC)(N[5]C[5]C)(COO){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCO)(COO){1|H<1>,2|C<3>}	C(N[5]C[5]N[5])(OC)(O)	123.3160	0.000	1	123.3160	0.000	1	123.3160	0.000	1	123.3160	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:3:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-3:C-3:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)2{1|C<3>,1|C<4>,1|H<1>}	C(N[5]C[5]2)(CH3)(O)	121.8190	0.000	1	121.8190	0.000	1	123.5230	5.807	2	123.5230	5.807	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:3:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-3:C-3:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO){1|H<1>,2|C<3>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)2{1|C<4>,3|C<3>}	C(N[5]C[5]2)(CH3)(O)	125.2270	0.000	1	125.2270	0.000	1	123.5230	5.807	2	123.5230	5.807	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:4:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[6,6]-4:C[5,6a]-3:N[5]-3:C-4:	N[5]-3:H-1:O-1:	N[5](C[5]C[5,6a]C[6,6]C)(C[5]C[5,6a]O)(CHO)	C[5](C[6,6]C[3x6]C[6,6]H)(C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[5,6a]C[6,6]C)(C[5]C[5,6a]O)(CHO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[6,6]C[3x6]C[6,6]H)(C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3){1|O<1>,2|C<4>,3|H<1>,4|C<3>}	C(N[5]C[5]2)(H)(O)	124.9660	0.197	2	124.6567	0.306	3	124.6567	0.306	3	124.6567	0.306	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:4:	3:1:1:	C[5]-4:C[5]-3:C-3:	C[6,6]-4:C[5,6a]-3:N[5]-3:C-4:	N[5]-3:H-1:O-1:	N[5](C[5]C[5,6a]C[6,6]C)(C[5]C[5,6a]O)(CHO)	C[5](C[6,6]C[3x6]C[6,6]H)(C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[5,6a]C[6,6]C)(C[5]C[5,6a]O)(CHO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[6,6]C[3x6]C[6,6]H)(C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	C(N[5]C[5]2)(H)(O)	124.0380	0.000	1	124.6567	0.306	3	124.6567	0.306	3	124.6567	0.306	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-2:H-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]2H)(H)	C(N[5]C[5]2)(CC)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]2H)(H){1|O<1>}	C(N[5]C[5]2)(CC)(H)	126.7920	0.000	1	126.7920	0.000	1	126.7920	0.000	1	124.0004	5.260	9	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	123.4410	0.000	1	123.4410	0.000	1	122.9522	4.087	6	124.0004	5.260	9	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C[5](C[5]C[5]SiC)(N[5]C[5]C)(CHHO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|Si<4>,1|H<1>,2|C<4>}	C[5](C[5]C[5]SiC)(N[5]C[5]C)(CHHO)(H){1|C<4>,1|H<1>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	123.3060	0.000	1	123.3060	0.000	1	122.9522	4.087	6	124.0004	5.260	9	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]N)(COO)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]N[5]N)(COO){3|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H){1|H<1>,1|N<3>}	C(N[5]C[5]2)(OC)(O)	125.2060	0.000	1	125.2060	0.000	1	122.9522	4.087	6	124.0004	5.260	9	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(COO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H){1|O<1>}	C(N[5]C[5]2)(OC)(O)	119.1170	0.000	1	119.1170	0.000	1	122.9522	4.087	6	124.0004	5.260	9	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]S)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]S)(COO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H){1|S<1>}	C(N[5]C[5]2)(OC)(O)	123.2600	0.000	1	123.2600	0.000	1	122.9522	4.087	6	124.0004	5.260	9	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]O)(COO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(COO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(CH3)(H){1|O<1>}	C(N[5]C[5]2)(OC)(O)	123.3830	0.000	1	123.3830	0.000	1	122.9522	4.087	6	124.0004	5.260	9	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO)	C[5](C[5]C[5]CH)(N[5]N[5]C)(CC[6a]HH)(H)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]N[5]C)(CC[6a]HH)(H){1|C<3>,2|H<1>}	C(N[5]C[5]N[5])(OC)(O)	124.9930	0.000	1	124.9930	0.000	1	125.7495	1.145	2	124.0004	5.260	9	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO)	C[5](C[5]C[5]HO)(N[5]N[5]C)(CC[6a]HH)(H)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]N[5]C)(CC[6a]HH)(H){1|C<3>,2|H<1>}	C(N[5]C[5]N[5])(OC)(O)	126.5060	0.000	1	126.5060	0.000	1	125.7495	1.145	2	124.0004	5.260	9	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6]-3:N[5]-3:H-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]H){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(C[6]C[6]2)(N[5]C[5]2)(H)	126.9680	0.000	1	126.9680	0.000	1	126.9680	0.000	1	121.0096	3.868	19	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]N)(CC[6a]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]N)(CC[6a]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H){1|N<2>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	120.1440	0.000	1	120.1440	0.000	1	120.7573	0.524	6	121.0096	3.868	19	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)	C[5](C[5]C[6]O[5]H)(N[5]C[5]C)(CH3)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O){1|C<4>,1|H<1>}	C[5](C[5]C[6]O[5]H)(N[5]C[5]C)(CH3)(H){1|C<4>,1|O<1>,2|O<2>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	120.1780	0.000	2	120.1780	0.000	2	120.7573	0.524	6	121.0096	3.868	19	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	121.3480	0.512	3	121.3480	0.262	3	120.7573	0.524	6	121.0096	3.868	19	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(CC[6a]C)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H){1|O<1>}	C(N[5]C[5]2)(CC[6a]C)(H)	123.4070	0.000	1	123.4070	0.000	1	123.4070	0.000	1	121.0096	3.868	19	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<4>}	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(N[5]C[5]2)(CCH)(O)	121.5775	0.131	2	121.5775	0.017	2	120.6339	0.693	8	121.0096	3.868	19	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CCC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(N[5]C[5]2)(CCC)(O)	120.4363	0.865	4	120.4363	0.748	4	120.6339	0.693	8	121.0096	3.868	19	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[5]C[5]2)(CCH)(O)	120.0855	0.233	2	120.0855	0.054	2	120.6339	0.693	8	121.0096	3.868	19	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CNO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(NHS)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CNO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[5]C[5]2)(NHS)(O)	122.7070	0.000	1	122.7070	0.000	1	120.0885	13.713	2	121.0096	3.868	19	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]O)(CNO)	C[5](C[5]C[6a]S[5]H)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(NC[6]H)(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(CNO){1|C<3>,1|H<1>}	C[5](C[5]C[6a]S[5]H)(N[5]C[5]C)(CH3)(H){1|O<1>,2|C<3>}	C(N[5]C[5]2)(NC[6]H)(O)	117.4700	0.000	1	117.4700	0.000	1	120.0885	13.713	2	121.0096	3.868	19	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[6]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	119.0160	0.000	1	119.0160	0.000	1	119.0160	0.000	1	121.0096	3.868	19	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:O-2:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CCH)(OSi)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<3>}	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCCH)(H){1|O<1>,4|C<3>}	C(N[5]C[5]2)(CCH)(OSi)	123.1555	1.873	2	123.1555	3.509	2	124.1925	2.606	4	124.1925	2.606	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:O-2:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CCH)(OSi)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[5]C[5]2)(CCH)(OSi)	125.2295	0.086	2	125.2295	0.007	2	124.1925	2.606	4	124.1925	2.606	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCC)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CC[6a]H)(CCH)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCC){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(N[5]C[5]2)(CC[6a]H)(CCH)	122.6570	0.000	1	122.6570	0.000	1	122.6570	0.000	1	122.6570	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H){1|H<1>,1|O<1>,1|O<2>}	C(N[5]C[5]2)(CH3)(O)	120.1030	0.000	1	120.1030	0.000	1	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H){1|C<4>,1|O<1>}	C(N[5]C[5]2)(CCHO)(O)	120.6700	0.000	1	120.6700	0.000	1	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<3>}	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCCH)(H){1|O<1>,4|C<3>}	C(N[5]C[5]2)(CCCH)(O)	121.9655	0.110	2	121.9655	0.012	2	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<3>}	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCCH)(H){1|O<1>,4|C<3>}	C(N[5]C[5]2)(CCHH)(O)	121.8630	0.000	1	121.8630	0.000	1	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(CH3)(H){1|O<1>,2|C<3>}	C(N[5]C[5]2)(CCCH)(O)	119.7417	0.662	4	119.7417	0.438	4	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(CH3)(H){1|O<1>,2|C<3>}	C(N[5]C[5]2)(CCHO)(O)	121.6973	0.452	3	121.6973	0.204	3	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(CH3)(H){1|O<1>,2|C<3>}	C(N[5]C[5]2)(CC[6a]CH)(O)	120.8120	0.190	4	120.8120	0.036	4	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<4>}	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(N[5]C[5]2)(CCCH)(O)	121.5155	0.514	4	121.5155	0.264	4	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<4>}	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	122.2105	0.132	2	122.2105	0.017	2	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<4>}	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[5]C[5]2)(CCCH)(O)	119.5467	0.655	3	119.5467	0.429	3	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]CH)(N[5]C[5]C)(CN[5a]HH)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(CN[5a]HH)(H){1|O<1>}	C(N[5]C[5]2)(CCHN)(O)	119.8610	0.000	1	119.8610	0.000	1	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC3)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC3)(H){1|O<1>}	C(N[5]C[5]2)(CCHH)(O)	121.9030	1.431	2	121.9030	2.048	2	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(N[5]C[5]2)(CCCH)(O)	120.6350	0.497	4	120.6350	0.247	4	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(H){1|O<1>}	C(N[5]C[5]2)(CCCH)(O)	126.5615	0.282	2	126.5615	0.080	2	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]2H)(H)	C(N[5]C[5]2)(CC[6a]CC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]2H)(H){1|O<1>}	C(N[5]C[5]2)(CC[6a]CC)(O)	118.6380	0.000	1	118.6380	0.000	1	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[5]C[5]2)(CCCH)(O)	120.3493	0.457	18	120.3493	0.209	18	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[5]C[5]2)(CCHH)(O)	119.9130	0.461	4	119.9130	0.212	4	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[5]C[5]2)(CCHN)(O)	120.5653	0.148	3	120.5653	0.022	3	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CC[5]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[5]C[5]2)(CC[5]CH)(O)	120.5160	0.000	1	120.5160	0.000	1	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CC[6]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[5]C[5]2)(CC[6]CH)(O)	121.4750	0.000	1	121.4750	0.000	1	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CC[6a]CH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[5]C[5]2)(CC[6a]CH)(O)	119.4425	0.621	4	119.4425	0.385	4	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]S)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC3)(H)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]O[5]S)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC3)(H){1|S<1>}	C(N[5]C[5]2)(CCHO)(O)	118.5450	0.000	1	118.5450	0.000	1	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCCH)(H){1|S<1>}	C(N[5]C[5]2)(CCCH)(O)	117.0824	1.340	5	117.0824	1.796	5	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CN[5]CH)(O)	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCCH)(H){1|S<1>}	C(N[5]C[5]2)(CN[5]CH)(O)	117.5900	0.000	1	117.5900	0.000	1	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|S<1>}	C(N[5]C[5]2)(CCHH)(O)	115.3945	0.224	2	115.3945	0.050	2	120.2760	3.415	75	120.2760	3.415	75	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H)	C(C[3]C[3]2C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(C[3]C[3]2C)(N[5]C[5]2)(O)	120.1460	0.000	1	120.1460	0.000	1	119.7890	0.255	2	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(C[3]C[3]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(C[3]C[3]2H)(N[5]C[5]2)(O)	119.4320	0.000	1	119.4320	0.000	1	119.7890	0.255	2	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[4,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4,6]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H)	C(C[4,6]C[4,6]2C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4,6]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(C[4,6]C[4,6]2C[6])(N[5]C[5]2)(O)	122.8065	0.947	2	122.8065	0.896	2	121.9828	0.946	6	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[4,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4,6]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(C[4,6]C[4,6]2C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4,6]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(C[4,6]C[4,6]2C[6])(N[5]C[5]2)(O)	121.5710	0.775	4	121.5710	0.600	4	121.9828	0.946	6	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[4]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4]O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(CH3)(H)	C(C[4]C[4]O[4]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4]O){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(CH3)(H){1|O<1>,2|C<3>}	C(C[4]C[4]O[4]H)(N[5]C[5]2)(O)	120.0600	0.000	1	120.0600	0.000	1	120.0600	0.000	1	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O){2|C<4>}	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	121.6500	0.000	1	121.6500	0.000	1	119.3118	4.487	4	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(C[5,6]C[3,5,6]C[5,5,6]H)(N[5]C[5]2)(O)	118.8970	0.000	1	118.8970	0.000	1	119.3118	4.487	4	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	120.0780	0.000	1	120.0780	0.000	1	119.3118	4.487	4	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[5,6]O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCCH)(H)	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[5,6]O){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(C[5,6]C[3x5,6]S[5,6]C[6a])(N[5]C[5]2)(O)	116.6220	0.000	1	116.6220	0.000	1	119.3118	4.487	4	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H)	C(C[5]C[5,5a]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(C[5]C[5,5a]C[5]H)(N[5]C[5]2)(O)	119.5860	0.000	1	119.5860	0.000	1	119.8612	0.240	4	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H)	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	119.3420	0.000	1	119.3420	0.000	1	119.8612	0.240	4	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(C[5]C[5,5]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(C[5]C[5,5]C[5]H)(N[5]C[5]2)(O)	120.4320	0.000	1	120.4320	0.000	1	119.8612	0.240	4	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(C[5]C[5]2H)(N[5]C[5]2)(O)	120.0850	0.000	1	120.0850	0.000	1	119.8612	0.240	4	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCCH)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){2|C<3>}	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCCH)(H){1|O<1>,4|C<3>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	122.3950	0.000	1	122.3950	0.000	1	120.1388	2.812	6	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){2|C<4>}	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	121.3710	0.000	1	121.3710	0.000	1	120.1388	2.812	6	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H)	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	117.4500	0.000	1	117.4500	0.000	1	120.1388	2.812	6	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	119.9370	0.000	1	119.9370	0.000	1	120.1388	2.812	6	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	119.8400	0.001	2	119.8400	0.000	2	120.1388	2.812	6	120.3939	2.519	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:2:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:O-2:	N[5]-3:C-3:C-3:	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCC)	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH)	C(N[5]C[5]2)(CCH)(COO)	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCC){1|C<4>,1|O<2>}	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH){1|O<1>}	C(N[5]C[5]2)(CCH)(COO)	124.2570	0.000	1	124.2570	0.000	1	125.5615	1.794	4	125.5615	1.794	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:2:	3:3:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:O-2:	N[5]-3:C-3:C-3:	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCC)	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH)	C(N[5]C[5]2)(CHH)(COO)	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCC){1|C<4>,1|O<2>}	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH){1|O<1>}	C(N[5]C[5]2)(CHH)(COO)	125.9963	1.248	3	125.9963	1.556	3	125.5615	1.794	4	125.5615	1.794	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:3:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:C-3:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]O)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(COO)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(COO){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(COO){1|C<3>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	123.4550	0.000	1	123.4550	0.000	1	123.4550	0.000	1	123.4550	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:4:	3:2:1:	C[5]-4:C[5]-3:C-3:	C[4,5]-4:N[5]-3:C-4:C-4:	N[5]-3:O-2:O-1:	N[5](C[5]C[4,5]CC)(C[5]C[4,5]O)(COO)	C[5](C[4,5]C[4,5]2H)(N[5]C[5]C)(CH3)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[4,5]CC)(C[5]C[4,5]O)(COO){2|C<4>,2|H<1>}	C[5](C[4,5]C[4,5]2H)(N[5]C[5]C)(CH3)2{1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	120.4340	0.000	1	120.4340	0.000	1	120.4340	0.000	1	120.4340	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:4:	3:2:3:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:N-2:C-3:	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCN)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2	C(N[5]C[5]2)(NC[6a])(CSiC)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCN){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2{1|O<1>}	C(N[5]C[5]2)(NC[6a])(CSiC)	124.2420	0.000	1	124.2420	0.000	1	124.2420	0.000	1	124.2420	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:C-4:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]C)(CC[6a]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]C)(CC[6a]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2{1|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	121.4770	0.122	2	121.4770	0.015	2	121.4770	0.015	2	122.1683	0.710	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2	C(N[5]C[5]2)(CGeC)(H)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCH){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2{1|O<1>}	C(N[5]C[5]2)(CGeC)(H)	122.8595	0.450	2	122.8595	0.203	2	122.8595	0.203	2	122.1683	0.710	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:4:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:C-3:C-2:	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCC)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2	C(N[5]C[5]2)(CC[6a]Ge)(CC)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCC){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2{1|O<1>}	C(N[5]C[5]2)(CC[6a]Ge)(CC)	124.0970	0.000	1	124.0970	0.000	1	124.0970	0.000	1	124.0970	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:4:	3:4:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2	C(N[5]C[5]2)(CHHN)(O)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2{1|O<1>}	C(N[5]C[5]2)(CHHN)(O)	122.6840	0.000	1	122.6840	0.000	1	122.6840	0.000	1	122.6840	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]HH)(COO)	C[5](N[5]C[5]C)(O[5]C[5])(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]O[5]HH)(COO){1|O<1>}	C[5](N[5]C[5]C)(O[5]C[5])(H)2{1|O<1>,2|C<4>}	C(N[5]C[5]2)(OC)(O)	118.1300	0.000	1	118.1300	0.000	1	118.2600	0.608	4	119.0688	3.724	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]HH)(COO)	C[5](N[5]C[5]C)(O[5]C[5])(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(COO){1|O<1>}	C[5](N[5]C[5]C)(O[5]C[5])(H)2{1|C<4>,1|H<1>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	118.3033	0.949	3	118.3033	0.901	3	118.2600	0.608	4	119.0688	3.724	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:S[5]-2:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]S[5]HH)(COO)	C[5](N[5]C[5]C)(S[5]C[5])(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]S[5]HH)(COO){1|C<4>,1|N<3>,3|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	122.8010	0.000	1	122.8010	0.000	1	120.6865	8.942	2	119.0688	3.724	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:S[5]-2:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]HH)(COO)	C[5](N[5]C[5]C)(S[5]C[5])(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]S[5]HH)(COO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	118.5720	0.000	1	118.5720	0.000	1	120.6865	8.942	2	119.0688	3.724	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:S[5]-2:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]HH)(CCO)	C[5](N[5]C[5]C)(S[5]C[5])(H)2	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]S[5]HH)(CCO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHO)(O)	126.2060	0.228	2	126.2060	0.052	2	126.2060	0.052	2	126.2060	0.052	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]CH)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(CCC)(H)	C(N[5]C[5]2)(CCCO)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CH)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CCC)(H){2|C<4>,2|H<1>}	C(N[5]C[5]2)(CCCO)(O)	126.1520	0.000	1	126.1520	0.000	1	126.8210	0.895	2	126.8210	0.895	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(CCC)(H)	C(N[5]C[5]2)(CCCO)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(CCO){2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CCC)(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCCO)(O)	127.4900	0.000	1	127.4900	0.000	1	126.8210	0.895	2	126.8210	0.895	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)	C[5](N[5]C[5]C)(O[5]C[5])(CCHH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(COO){1|O<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	124.2220	0.000	1	124.2220	0.000	1	124.2220	0.000	1	124.2220	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]CH)(CC[6a]O)	C[5](N[5]C[5]C)(O[5]C[5])(CC3)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CH)(CC[6a]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CC3)(H){2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	115.8330	0.000	1	115.8330	0.000	1	115.8330	0.000	1	115.8330	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(CF3)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CCO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CF3)(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	120.5110	0.000	1	120.5110	0.000	1	120.5110	0.000	1	124.3110	4.203	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:S[5]-2:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO)	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	124.4485	0.369	4	124.4485	0.136	4	124.9443	1.674	6	124.3110	4.203	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:S[5]-2:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO)	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)(H)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHO)(O)	124.3530	0.000	1	124.3530	0.000	1	124.9443	1.674	6	124.3110	4.203	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:S[5]-2:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO)	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]HO)(H)	C(N[5]C[5]2)(CC[5]HO)(O)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO){2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]HO)(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CC[5]HO)(O)	127.5190	0.000	1	127.5190	0.000	1	124.9443	1.674	6	124.3110	4.203	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:C-4:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(COO)	C[5](N[5]C[5,6]C)(O[5]C[5,6])(CH3)2	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(COO){2|C<4>,3|H<1>}	C[5](N[5]C[5,6]C)(O[5]C[5,6])(CH3)2{2|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	121.2340	0.000	1	121.2340	0.000	1	121.2340	0.000	1	124.4375	5.605	31	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:C-4:	N[5]-3:O-2:O-1:	N[5](C[5]C[3]C[5]H)(C[5]O[5]CC)(COO)	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3]C[5]H)(C[5]O[5]CC)(COO){1|C<4>,1|O<2>,3|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	124.0560	0.000	1	124.0560	0.000	1	124.6780	5.071	29	124.4375	5.605	31	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:C-4:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]O[5]CC)(COO)	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]O[5]CC)(COO){1|C<3>,1|O<2>,3|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	122.1010	0.000	1	124.9715	16.480	2	124.6780	5.071	29	124.4375	5.605	31	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:C-4:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]O[5]CC)(COO)	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]O[5]CC)(COO){1|C<4>,1|O<2>,3|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	127.8420	0.000	1	124.9715	16.480	2	124.6780	5.071	29	124.4375	5.605	31	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:C-4:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]CC)(COO)	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(COO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2{2|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	126.7610	0.000	1	126.7610	0.000	1	124.6780	5.071	29	124.4375	5.605	31	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:C-4:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){1|C<4>,1|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2{2|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	123.1900	0.594	2	124.7749	5.056	23	124.6780	5.071	29	124.4375	5.605	31	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:C-4:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	123.8287	3.129	4	124.7749	5.056	23	124.6780	5.071	29	124.4375	5.605	31	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:C-4:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	125.1840	2.093	17	124.7749	5.056	23	124.6780	5.071	29	124.4375	5.605	31	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:C-4:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]C[6]H)(C[5]O[5]CC)(COO)	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]C[6]H)(C[5]O[5]CC)(COO){1|C<4>,1|O<2>,3|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	122.5390	0.042	2	122.5390	0.002	2	124.6780	5.071	29	124.4375	5.605	31	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:C-4:	N[5]-3:S-2:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]CC)(COS)	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2	C(N[5]C[5]2)(SC)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(COS){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2{2|C<4>,2|H<1>}	C(N[5]C[5]2)(SC)(O)	120.6670	0.000	1	120.6670	0.000	1	120.6670	0.000	1	124.4375	5.605	31	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:C-4:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O)	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2{1|O<1>,2|C<4>}	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	123.6254	4.664	7	123.6254	21.752	7	122.1282	8.824	20	122.1282	8.824	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:C-4:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O)	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2{1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	121.1852	0.958	12	121.1852	0.917	12	122.1282	8.824	20	122.1282	8.824	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:C-4:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O)	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2{1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	122.9630	0.000	1	122.9630	0.000	1	122.1282	8.824	20	122.1282	8.824	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CCO){2|C<4>}	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2{1|H<1>,3|C<4>}	C(N[5]C[5]2)(CCHH)(O)	122.1090	0.000	2	122.1090	0.000	2	122.4805	0.222	4	122.1608	0.677	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CCO){1|C<4>,1|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CH3)2{2|C<4>,2|H<1>}	C(N[5]C[5]2)(CH3)(O)	123.0900	0.000	1	123.0900	0.000	1	122.4805	0.222	4	122.1608	0.677	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]CC)(CCO)	C[5](N[5]C[5]C)(O[5]C[5])(CCHH)(CH3)	C(N[5]C[5]2)(CCl2H)(O)	N[5](C[5]C[5]HH)(C[5]O[5]CC)(CCO){1|C<4>,1|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CCHH)(CH3){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCl2H)(O)	122.6140	0.000	1	122.6140	0.000	1	122.4805	0.222	4	122.1608	0.677	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:4:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:S[5]-2:C-4:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HS)(C[5]S[5]CC)(CCO)	C[5](N[5]C[5]C)(S[5]C[5])(CH3)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HS)(C[5]S[5]CC)(CCO){2|C<4>}	C[5](N[5]C[5]C)(S[5]C[5])(CH3)2{1|H<1>,1|S<2>,2|C<4>}	C(N[5]C[5]2)(CH3)(O)	120.8820	0.000	1	120.8820	0.000	1	120.8820	0.000	1	122.1608	0.677	5	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO)	C[5](N[5]C[5,5]C)(C[5]C[5]H)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](N[5]C[5,5]C)(C[5]C[5]H)(H)2{3|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	120.4350	0.000	1	120.4350	0.000	1	120.4350	0.000	1	122.4862	8.754	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-3:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]C)(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	116.8670	0.000	1	116.8670	0.000	1	116.8670	0.000	1	122.4862	8.754	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,5a]-3:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5a]HH)2(COO)	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5a]HH)2(COO){1|C<3>,1|N<3>}	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(H)2{1|N<2>,2|H<1>,2|N<3>}	C(N[5]C[5]2)(OC)(O)	120.8990	1.071	2	120.8990	1.146	2	122.4907	3.976	4	122.4862	8.754	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,5a]-3:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5a]HH)2(COO)	C[5](C[5,5a]C[5,5a]N[5a])(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5a]HH)2(COO){1|C<3>,1|N<3>}	C[5](C[5,5a]C[5,5a]N[5a])(N[5]C[5]C)(H)2{1|N<2>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	124.0825	0.804	2	124.0825	0.646	2	122.4907	3.976	4	122.4862	8.754	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C-2:O-1:	N[5](C[5]C[5]HH)2(CCO)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC)(O)	N[5](C[5]C[5]HH)2(CCO){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{3|H<1>}	C(N[5]C[5]2)(CC)(O)	123.8275	3.956	2	123.8275	15.652	2	123.8275	15.652	2	122.4862	8.754	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{1|H<1>,2|C<4>}	C(N[5]C[5]2)(OC)(O)	117.8570	0.000	1	117.8570	0.000	1	122.8476	13.817	5	122.4862	8.754	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|H<1>,3|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	124.9410	0.000	2	124.9410	0.000	2	122.8476	13.817	5	122.4862	8.754	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	119.9880	0.000	1	119.9880	0.000	1	122.8476	13.817	5	122.4862	8.754	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC[6])(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(N[5]C[5]2)(OC[6])(O)	126.5110	0.000	1	126.5110	0.000	1	122.8476	13.817	5	122.4862	8.754	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:S-2:S-1:	N[5](C[5]C[5]HH)2(CSS)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SS)(S)	N[5](C[5]C[5]HH)2(CSS){3|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(SS)(S)	122.6320	0.378	2	122.6320	0.143	2	122.6320	0.143	2	122.4862	8.754	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:S[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]HH)(COO)	C[5](N[5]C[5]C)(S[5]C[5]O)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]S[5]HH)(COO){1|O<1>,2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5]O)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	125.3570	0.000	1	125.3570	0.000	1	125.3570	0.000	1	122.4862	8.754	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:2:2:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:S-2:N-2:	N[5](C[5]C[5]HH)2(CNS)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SCu)(NN)	N[5](C[5]C[5]HH)2(CNS){3|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(SCu)(NN)	124.9520	0.000	1	124.9520	0.000	1	124.9520	0.000	1	124.9520	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CC[6a]O)	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CC[6a]O){1|H<1>,2|C<3>}	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]C)(H)2{1|C<4>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.6830	0.000	1	123.6830	0.000	1	123.6830	0.000	1	123.6364	7.621	14	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5a]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5,5a]HH)2(CC[6a]O)	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5a]HH)2(CC[6a]O){1|C<3>,1|N<3>}	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(H)2{1|N<2>,2|H<1>,2|N<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	124.2690	0.000	1	124.2690	0.000	1	122.5755	5.736	2	123.6364	7.621	14	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5a]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5,5a]HH)2(CC[6a]O)	C[5](C[5,5a]C[5,5a]N[5a])(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5a]HH)2(CC[6a]O){1|C<3>,1|N<3>}	C[5](C[5,5a]C[5,5a]N[5a])(N[5]C[5]C)(H)2{1|N<2>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	120.8820	0.000	1	120.8820	0.000	1	122.5755	5.736	2	123.6364	7.621	14	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,6a]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5,6a]HH)2(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6a]HH)2(CC[6a]O){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(H)2{2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.2190	6.017	2	123.2190	36.210	2	123.2190	36.210	2	123.6364	7.621	14	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,6a]-3:N[5]-3:H-1:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5,6a]HH)2(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[5,6a]HH)2(CCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(H)2{2|C<3>,3|H<1>}	C(N[5]C[5]2)(CCH)(H)	124.1785	0.596	2	124.1785	0.355	2	124.1785	0.355	2	123.6364	7.621	14	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|C<3>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.2460	0.000	1	123.2460	0.000	1	123.7848	5.033	5	123.6364	7.621	14	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)2(CC[6a]O)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.6285	4.372	2	123.6285	19.115	2	123.7848	5.033	5	123.6364	7.621	14	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5]H)(N[5]C[5]C)(H)2{1|C<4>,2|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	124.2105	0.561	2	124.2105	0.314	2	123.7848	5.033	5	123.6364	7.621	14	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]HH)2(CCO)	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]HH)2(CCO){2|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]C)(H)2{1|C<4>,2|H<1>}	C(N[5]C[5]2)(CCH)(O)	124.1785	5.723	2	124.1785	32.748	2	124.1785	32.748	2	123.6364	7.621	14	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:1:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5,6a]-3:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5,6a]C[5,6a]C)(C[5]C[5,6a]HH)(CCO)	C[5](C[5,6a]C[5,5,6a]C[6a])(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5,6a]C[5,6a]C)(C[5]C[5,6a]HH)(CCO){4|C<3>}	C[5](C[5,6a]C[5,5,6a]C[6a])(N[5]C[5,5]C)(H)2{1|C<4>,1|H<1>,3|C<3>}	C(N[5]C[5,5]C[5])(CH3)(O)	124.4560	0.618	2	124.4560	0.382	2	124.4560	0.382	2	124.4560	0.382	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(COO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(COO){1|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){4|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	126.2340	0.000	1	126.2340	0.000	1	124.5160	4.854	3	120.9047	10.214	12	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	122.0320	0.000	1	123.6570	5.281	2	124.5160	4.854	3	120.9047	10.214	12	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,2|C<3>,5|H<1>}	C(N[5]C[5]2)(OC)(O)	125.2820	0.000	1	123.6570	5.281	2	124.5160	4.854	3	120.9047	10.214	12	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|Br<1>,3|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	113.9300	0.000	1	119.7010	6.310	9	119.7010	6.310	9	120.9047	10.214	12	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|N<3>,3|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	119.0320	0.000	1	119.7010	6.310	9	119.7010	6.310	9	120.9047	10.214	12	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|O<2>,3|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	119.4770	0.301	2	119.7010	6.310	9	119.7010	6.310	9	120.9047	10.214	12	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){2|Cl<1>,3|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	122.1780	0.000	1	119.7010	6.310	9	119.7010	6.310	9	120.9047	10.214	12	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){3|C<3>,5|H<1>}	C(N[5]C[5]2)(OC)(O)	120.8038	1.358	4	119.7010	6.310	9	119.7010	6.310	9	120.9047	10.214	12	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,6a]-3:N[5]-3:O-2:H-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[5,6a]HO)2(CNS)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(OC)(H)	C(N[5]C[5]2)(NHH)(S)	N[5](C[5]C[5,6a]HO)2(CNS){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(OC)(H){1|O<2>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(NHH)(S)	122.5730	0.857	2	122.5730	0.734	2	122.5730	0.734	2	124.4923	11.419	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:N[5]-2:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(CC[6a]O)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5])(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(CC[6a]O){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5])(H){1|O<2>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	128.3310	0.000	1	128.3310	0.000	1	128.3310	0.000	1	124.4923	11.419	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[6a]S[5]H)(CCO)	C[5](C[6a]C[6a]2)(N[5]C[5,5]C)(S[5]C[5])(H)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[6a]S[5]H)(CCO){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(N[5]C[5,5]C)(S[5]C[5])(H){1|C<4>,3|C<3>,4|H<1>}	C(N[5]C[5,5]C[5])(CH3)(O)	124.4070	0.000	1	124.4070	0.000	1	124.4070	0.000	1	122.8993	3.289	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(CCO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(CCO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	123.4040	0.000	1	123.4040	0.000	1	122.1455	3.168	2	122.8993	3.289	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	C(N[5]C[5]2)(CCl2H)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){2|C<3>,6|H<1>}	C(N[5]C[5]2)(CCl2H)(O)	120.8870	0.000	1	120.8870	0.000	1	122.1455	3.168	2	122.8993	3.289	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5a]-3:N[5]-3:O[5]-2:C-4:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5a]O[5]C)(C[5]C[6a]C[5]H)(CC[6a]O)	C[5](C[5a]C[5a]N[5a])(N[5]C[5]C)(O[5]C[5])(CH3)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5a]O[5]C)(C[5]C[6a]C[5]H)(CC[6a]O){1|N<3>,2|H<1>,3|C<3>}	C[5](C[5a]C[5a]N[5a])(N[5]C[5]C)(O[5]C[5])(CH3){4|C<3>,4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	127.7500	0.000	1	127.7500	0.000	1	127.7500	0.000	1	127.6730	0.117	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:O[5]-2:C-4:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[5a]O)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(CH3)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[5a]O){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(CH3){1|N<3>,3|C<3>,4|H<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	127.6345	0.474	2	127.6345	0.225	2	127.6345	0.225	2	127.6730	0.117	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:4:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:O[5]-2:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(CCO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(CH3)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(CH3){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(N[5]C[5]2)(CH3)(O)	129.2000	0.000	1	129.2000	0.000	1	129.2000	0.000	1	129.2000	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:3:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	N[5]-3:Cl-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CClO)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	C(N[5]C[5]2)(Cl)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){2|C<3>,2|C<4>,3|H<1>}	C(N[5]C[5]2)(Cl)(O)	123.4290	0.000	1	123.4290	0.000	1	123.4290	0.000	1	123.4290	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]C[5]C)(H){1|O<2>,3|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	124.6780	0.000	1	124.6780	0.000	1	123.8560	9.895	3	123.8560	9.895	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H){3|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	126.5090	0.000	1	126.5090	0.000	1	123.8560	9.895	3	123.8560	9.895	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC[6])(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H){2|C<3>,5|H<1>}	C(N[5]C[5]2)(OC[6])(O)	120.3810	0.000	1	120.3810	0.000	1	123.8560	9.895	3	123.8560	9.895	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	119.3185	0.564	2	119.3185	0.318	2	119.3185	0.318	2	119.3185	0.318	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO)	C[5](N[5]C[5]C)2(COO)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO){1|C<3>,2|H<1>}	C[5](N[5]C[5]C)2(COO)(H){4|H<1>}	C(N[5]C[5]2)(CH3)(O)	120.1035	0.995	2	120.1035	0.990	2	120.1035	0.990	2	121.8738	5.370	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:N[5]-3:C-3:H-1:	N[5]-3:C-4:S-1:	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCS)	C[5](N[5]C[5]C)2(COO)(H)	C(N[5]C[5]2)(CH3)(S)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCS){1|C<3>,2|H<1>}	C[5](N[5]C[5]C)2(COO)(H){4|H<1>}	C(N[5]C[5]2)(CH3)(S)	123.6440	1.608	2	123.6440	2.586	2	123.6440	2.586	2	121.8738	5.370	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:3:2:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-3:O-2:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(CC[6a]O)	C[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO)(OH)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(CC[6a]O){3|C<3>}	C[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO)(OH){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	120.7620	0.000	1	120.7620	0.000	1	120.7620	0.000	1	120.7620	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:3:3:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO){1|Cl<1>,2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.1790	0.000	1	122.9975	0.066	2	122.9975	0.066	2	122.9975	0.066	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:3:3:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO){2|C<3>,5|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	122.8160	0.000	1	122.9975	0.066	2	122.9975	0.066	2	122.9975	0.066	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:3:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:N[5]-3:C-4:	N[5]-3:C-3:H-1:	N[5](C[5]C[6a]N[5]C)(C[5]C[5]CH)(CCH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(CH3)	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]CH)(CCH){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(CH3){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(N[5]C[5]2)(CCH)(H)	120.8390	0.256	2	120.8390	0.066	2	120.8390	0.066	2	120.8390	0.066	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:Cl-1:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO)	C[5](C[5]N[5]O)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(Cl)(O)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(N[5]C[5]C)(CCCH)(H){1|H<1>,2|C<4>}	C(N[5]C[5]2)(Cl)(O)	121.4440	0.095	2	121.4440	0.009	2	123.2160	11.192	6	123.5581	14.715	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:Cl-1:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(Cl)(O)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|H<1>,2|C<4>}	C(N[5]C[5]2)(Cl)(O)	127.5105	0.199	2	127.5105	0.039	2	123.2160	11.192	6	123.5581	14.715	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:Cl-1:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO)	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(Cl)(O)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(H){1|H<1>,2|C<4>}	C(N[5]C[5]2)(Cl)(O)	120.6935	0.145	2	120.6935	0.021	2	123.2160	11.192	6	123.5581	14.715	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:N[5]-3:C-4:H-1:	N[5]-3:Cl-1:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO)	C[5](N[5]C[5]C)2(CC3)(H)	C(N[5]C[5]2)(Cl)(O)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>}	C[5](N[5]C[5]C)2(CC3)(H){1|C<4>,1|H<1>,1|O<1>}	C(N[5]C[5]2)(Cl)(O)	124.4733	4.540	6	124.4733	20.612	6	123.8513	19.885	7	123.5581	14.715	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:N[5]-3:C-4:H-1:	N[5]-3:Cl-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CClO)	C[5](N[5]C[5]C)2(CC3)(H)	C(N[5]C[5]2)(Cl)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>,2|C<3>}	C[5](N[5]C[5]C)2(CC3)(H){1|C<3>,1|H<1>,1|O<1>}	C(N[5]C[5]2)(Cl)(O)	120.1190	0.000	1	120.1190	0.000	1	123.8513	19.885	7	123.5581	14.715	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(CCHH)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(CCHH)(H){4|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	120.4090	0.000	1	120.4090	0.000	1	120.8980	0.478	2	123.5482	12.001	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(CC[6a]HH)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(CC[6a]HH)(H){4|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	121.3870	0.000	1	121.3870	0.000	1	120.8980	0.478	2	123.5482	12.001	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,6a]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6a]CH)2(COO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6a]CH)2(COO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	123.5120	0.000	1	123.5120	0.000	1	120.4590	18.642	2	123.5482	12.001	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,6a]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6a]CH)2(COO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CF3)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6a]CH)2(COO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CF3)(H){1|C<4>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	117.4060	0.000	1	117.4060	0.000	1	120.4590	18.642	2	123.5482	12.001	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]CO)(COO)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]N[5]CO)(COO){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|O<2>,2|C<4>}	C(N[5]C[5]2)(OC)(O)	124.9705	0.240	2	124.9705	0.057	2	125.1880	8.155	7	123.5482	12.001	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(COO){1|O<1>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)(H){1|C<4>,1|H<1>}	C(N[5]C[5]2)(OC)(O)	124.2580	0.000	1	124.2580	0.000	1	125.1880	8.155	7	123.5482	12.001	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]HH)(COO)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(COO){1|O<1>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CCCH)(H){2|H<1>}	C(N[5]C[5]2)(OC)(O)	126.0970	0.000	1	126.0970	0.000	1	125.1880	8.155	7	123.5482	12.001	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]HH)(COO)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(COO){1|O<1>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H){2|H<1>}	C(N[5]C[5]2)(OC)(O)	127.9900	0.000	1	127.9900	0.000	1	125.1880	8.155	7	123.5482	12.001	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]HH)(COO)	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(COO){1|O<1>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)(H){2|H<1>}	C(N[5]C[5]2)(OC)(O)	128.2860	0.000	1	128.2860	0.000	1	125.1880	8.155	7	123.5482	12.001	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO){1|O<1>,2|C<3>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)(H){1|C<3>,1|H<1>}	C(N[5]C[5]2)(OC)(O)	119.7440	0.000	1	119.7440	0.000	1	125.1880	8.155	7	123.5482	12.001	11	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){1|C<3>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H){4|H<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	127.8060	0.547	2	127.8060	0.300	2	127.8060	0.300	2	126.8265	0.843	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCCH)(H)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CCCH)(H){2|C<4>}	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	126.9145	0.422	2	126.9145	0.178	2	126.6004	0.741	12	126.8265	0.843	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(H){2|C<4>}	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	126.3675	0.717	8	126.3675	0.515	8	126.6004	0.741	12	126.8265	0.843	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H){2|C<4>}	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	128.4370	0.000	1	128.4370	0.000	1	126.6004	0.741	12	126.8265	0.843	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)(H)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)(H){2|C<4>}	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	125.9990	0.000	1	125.9990	0.000	1	126.6004	0.741	12	126.8265	0.843	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]N[5]CC)(CCH)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]CC)(CCH){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){3|C<4>}	C(N[5]C[5]2)(CCH)(H)	125.6210	0.000	1	125.6210	0.000	1	126.7160	1.068	3	126.8265	0.843	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[6a]N[5]C)(C[5]C[5]CH)(CCH)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]CH)(CCH){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|C<3>,2|C<4>}	C(N[5]C[5]2)(CCH)(H)	127.2635	0.581	2	127.2635	0.337	2	126.7160	1.068	3	126.8265	0.843	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5a]O)	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H)	C(N[5a]C[5a,6a]C[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5a]O){1|C<3>,2|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H){4|H<1>}	C(N[5a]C[5a,6a]C[5a])(N[5]C[5]2)(O)	127.9120	0.000	1	127.9120	0.000	1	127.9120	0.000	1	126.8265	0.843	18	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO)	C[5](N[5]C[5]C)2(CCCS)(H)	C(N[5]C[5]2)(CN[6]HH)(O)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO){1|C<4>,2|H<1>}	C[5](N[5]C[5]C)2(CCCS)(H){4|H<1>}	C(N[5]C[5]2)(CN[6]HH)(O)	121.0560	0.000	1	121.0560	0.000	1	121.0560	0.000	1	121.0560	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:2:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:C[5]-4:O-2:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]O)(COO)	C[5](C[6a]C[6a]N[6a])(N[5]C[5,5]C)(C[5]C[5]HH)(OH)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]O)(COO){1|N<2>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[6a]C[6a]N[6a])(N[5]C[5,5]C)(C[5]C[5]HH)(OH){2|H<1>,5|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	122.0840	0.000	1	122.0840	0.000	1	122.0840	0.000	1	121.2560	1.371	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:2:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:N[5]-3:C-4:O-2:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]CO)(COO)	C[5](N[5]C[5]C)2(CC[6a]HH)(OH)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]N[5]CO)(COO){1|C<4>,1|O<1>}	C[5](N[5]C[5]C)2(CC[6a]HH)(OH){1|C<4>,1|H<1>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	120.4280	0.000	1	120.4280	0.000	1	120.4280	0.000	1	121.2560	1.371	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:2:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:C-4:O[5]-2:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CCO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(CC[6a]HH)(O[5]C[5])	C(N[5]C[5]2)(CC[6a]HH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CCO){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(CC[6a]HH)(O[5]C[5]){3|C<3>,5|H<1>}	C(N[5]C[5]2)(CC[6a]HH)(O)	131.0030	0.000	1	131.0030	0.000	1	131.0030	0.000	1	131.0030	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:4:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]H)(N[5]C[5]C)(CHHO)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]C)(CHHO)2{3|H<1>}	C(N[5]C[5]2)(OC)(O)	127.1220	0.000	1	127.1220	0.000	1	128.3605	3.068	2	128.3605	3.068	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:4:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]HH)(COO)	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]O[5]HH)(COO){1|O<1>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CH3)2{2|H<1>}	C(N[5]C[5]2)(OC)(O)	129.5990	0.000	1	129.5990	0.000	1	128.3605	3.068	2	128.3605	3.068	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:C-4:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(CH3)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(CH3){2|C<4>}	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	128.8850	0.000	1	128.8850	0.000	1	124.1454	19.493	7	123.7669	17.855	8	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:C-4:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[5a]HO)(CH3)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[5a]HO)(CH3){2|C<4>}	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	120.1520	0.000	1	120.1520	0.000	1	124.1454	19.493	7	123.7669	17.855	8	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:C-4:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(CC[6a]O){1|O<1>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3){2|C<4>}	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	123.9962	4.428	5	123.9962	19.609	5	124.1454	19.493	7	123.7669	17.855	8	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:N[5]-3:C-4:C-4:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]N[5]CC)(CCH)	C[5](N[5]C[5]C)2(CH3)2	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]CC)(CCH){1|C<4>,1|O<1>}	C[5](N[5]C[5]C)2(CH3)2{1|C<4>,1|H<1>,1|O<1>}	C(N[5]C[5]2)(CCH)(H)	121.1170	0.000	1	121.1170	0.000	1	121.1170	0.000	1	123.7669	17.855	8	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:4:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(CCO)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)2	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(CCO){1|Fe<10>,1|O<1>,2|C<4>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)2{1|C<4>,1|H<1>}	C(N[5]C[5]2)(CC3)(O)	122.2120	0.000	1	122.2120	0.000	1	121.7705	0.390	2	121.7705	0.390	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:4:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(CCO)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(CCO){1|Fe<10>,1|O<1>,2|C<4>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3){1|C<4>,1|H<1>}	C(N[5]C[5]2)(CC3)(O)	121.3290	0.000	1	121.3290	0.000	1	121.7705	0.390	2	121.7705	0.390	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:1:1:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:H-1:O-1:	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]HH)(CHO)	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(H)2	C(N[5]C[5,5]C[5])(H)(O)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]HH)(CHO){1|C<4>,1|N<3>,1|O<1>,1|O<2>,5|H<1>}	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5,5]C[5])(H)(O)	123.9080	0.000	1	123.9080	0.000	1	123.9080	0.000	1	123.9080	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:1:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO)	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,4|H<1>}	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	120.8897	0.869	3	120.8897	0.754	3	120.8183	0.523	4	121.2950	10.352	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:1:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(COO)	C[5](N[5]C[5,5]C)(C[5]C[5]CH)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(COO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[5](N[5]C[5,5]C)(C[5]C[5]CH)(H)2{1|C<4>,2|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	120.6040	0.000	1	120.6040	0.000	1	120.8183	0.523	4	121.2950	10.352	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:1:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(COO)	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(H)2	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(COO){2|N<3>,2|O<1>,4|H<1>}	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(H)2{2|C<3>,2|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	127.1200	0.000	1	122.2485	47.463	2	122.2485	47.463	2	121.2950	10.352	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:1:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(COO)	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(H)2	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(COO){3|C<4>,7|H<1>}	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	117.3770	0.000	1	122.2485	47.463	2	122.2485	47.463	2	121.2950	10.352	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:1:1:	3:3:1:	C[4,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[4,5]C[4]2C[5])(C[5]C[5]HH)(CC[6a]O)	C[5](N[5]C[4,5]C)(C[5]C[5]HO)(H)2	C(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[4,5]C[4]2C[5])(C[5]C[5]HH)(CC[6a]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	C[5](N[5]C[4,5]C)(C[5]C[5]HO)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)	125.7730	0.000	1	125.7730	0.000	1	125.7730	0.000	1	125.7835	1.256	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:1:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CC[6a]O)	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(H)2	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CC[6a]O){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(H)2{1|C<4>,1|N<3>,2|H<1>}	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	126.3575	1.347	2	126.3575	1.815	2	126.3575	1.815	2	125.7835	1.256	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]O)	C[5](N[5]C[5,6]C)(C[5]C[5]CH)(H)2	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]O){1|S<2>,3|C<4>,6|H<1>}	C[5](N[5]C[5,6]C)(C[5]C[5]CH)(H)2{1|H<1>,1|S<2>,2|C<4>}	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	124.6460	0.000	1	124.6460	0.000	1	124.6460	0.000	1	125.7835	1.256	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:1:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO)	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(H)2	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO){1|C<3>,2|C<4>,7|H<1>}	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	119.6760	0.000	1	119.5470	0.033	2	122.6067	28.101	3	117.7092	9.801	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:1:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO)	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(H)2	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO){1|C<4>,2|C<3>,7|H<1>}	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(N[5]C[5,5]C[5])(CC[6a]HH)(O)	119.4180	0.000	1	119.5470	0.033	2	122.6067	28.101	3	117.7092	9.801	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:1:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO)	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(H)2	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(CCO){1|N<2>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(H)2{1|H<1>,3|C<3>}	C(N[5]C[5,5]C[5])(CH3)(O)	128.7260	0.000	1	128.7260	0.000	1	122.6067	28.101	3	117.7092	9.801	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:1:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CCO)	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(H)2	C(N[5]C[5,6]C[5])(CCHH)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CCO){3|C<4>,7|H<1>}	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(CCHH)(O)	116.5791	0.433	13	116.5791	0.188	13	116.5791	0.188	13	117.7092	9.801	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:2:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:C-4:O[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)	C[5](N[5]C[5]C)(CC[6a]HH)(O[5]C[5])(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(COO){2|H<1>}	C[5](N[5]C[5]C)(CC[6a]HH)(O[5]C[5])(H){1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	122.8990	0.857	2	122.8990	0.734	2	124.2140	5.555	3	123.7678	4.500	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:2:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:C-4:O[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)	C[5](N[5]C[5]C)(CC[6a]HH)(O[5]C[5])(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]O[5]CH)(COO){1|C<3>,1|H<1>}	C[5](N[5]C[5]C)(CC[6a]HH)(O[5]C[5])(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	126.8440	0.000	1	126.8440	0.000	1	124.2140	5.555	3	123.7678	4.500	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:2:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:C-4:S[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]CH)(COO)	C[5](N[5]C[5]C)(CC[6a]HO)(S[5]C[5])(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]S[5]CH)(COO){2|H<1>}	C[5](N[5]C[5]C)(CC[6a]HO)(S[5]C[5])(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	122.4290	0.000	1	122.4290	0.000	1	122.4290	0.000	1	123.7678	4.500	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:H-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CHO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CHO){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){2|C<4>,3|C<3>,3|H<1>}	C(N[5]C[5]2)(H)(O)	126.7260	0.000	1	126.7260	0.000	1	126.7260	0.000	1	126.7260	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5,5,6]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5,6]C[5,5]N[5,6]C[6])(C[5]C[5]CH)(COO)	C[5](N[5]C[5,5,6]C)(C[5]C[5,5]HH)(COO)(H)	C(N[5]C[5,5,6]C[5])(OC)(O)	N[5](C[5,5,6]C[5,5]N[5,6]C[6])(C[5]C[5]CH)(COO){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C[5](N[5]C[5,5,6]C)(C[5]C[5,5]HH)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	C(N[5]C[5,5,6]C[5])(OC)(O)	115.8760	0.000	1	115.8760	0.000	1	115.8760	0.000	1	122.6749	8.143	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H){2|C<3>,2|C<4>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	124.6765	0.535	2	124.6765	0.287	2	123.2726	5.534	11	122.6749	8.143	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,4|H<1>}	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	C(N[5]C[5]2)(OC)(O)	120.1130	0.000	1	120.1130	0.000	1	123.2726	5.534	11	122.6749	8.143	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,3|C<4>}	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]C)(H){2|C<3>,2|C<4>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	124.8660	0.000	1	122.4535	11.640	2	123.2726	5.534	11	122.6749	8.143	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,3|C<4>}	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]C)(H){2|C<3>,2|C<4>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	120.0410	0.000	1	122.4535	11.640	2	123.2726	5.534	11	122.6749	8.143	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){2|C<3>,6|H<1>}	C(N[5]C[5]2)(OC)(O)	126.4310	0.000	1	123.0677	8.484	3	123.2726	5.534	11	122.6749	8.143	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	121.3860	0.000	2	123.0677	8.484	3	123.2726	5.534	11	122.6749	8.143	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H){2|C<3>,6|H<1>}	C(N[5]C[5]2)(OC)(O)	125.9250	0.000	1	125.2955	0.793	2	123.2726	5.534	11	122.6749	8.143	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>,2|O<2>}	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H){1|O<2>,2|C<3>,5|H<1>}	C(N[5]C[5]2)(OC)(O)	124.6660	0.000	1	125.2955	0.793	2	123.2726	5.534	11	122.6749	8.143	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(COO)	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(COO){1|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	121.8320	0.000	1	121.8320	0.000	1	123.2726	5.534	11	122.6749	8.143	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5]-4:S[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(COO)	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]S[5]C)(H)	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]S[5]C)(H){2|C<3>,2|H<1>,2|O<1>}	C(N[5]C[5]S[5])(OC)(O)	126.2610	0.000	1	126.2610	0.000	1	122.7310	5.544	4	122.6749	8.143	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5]-4:S[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(COO)	C[5](C[6a]C[6a]2)(C[5]O[5]HP)(N[5]S[5]C)(H)	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(COO){1|H<1>,1|P<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]HP)(N[5]S[5]C)(H){2|C<3>,2|H<1>,2|O<1>}	C(N[5]C[5]S[5])(OC)(O)	121.5543	0.090	3	121.5543	0.008	3	122.7310	5.544	4	122.6749	8.143	16	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:C-3:H-1:	N[5]-3:N-3:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CNO)	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CCH)(H)	C(N[5]C[5,5]C[5])(NCH)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CNO){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CCH)(H){2|C<3>,2|H<1>}	C(N[5]C[5,5]C[5])(NCH)(O)	126.3620	0.805	2	126.3620	0.648	2	126.3620	0.648	2	124.2488	12.772	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[5a]O)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[5a]O){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	120.7470	0.113	2	120.7470	0.013	2	120.7470	0.013	2	124.2488	12.772	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5a]O[5]C)(C[5]C[6a]C[5]H)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5a]O[5]C)(C[5]C[6a]C[5]H)(CC[6a]O){1|N<3>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	119.6230	0.000	1	119.6230	0.000	1	124.7717	16.385	7	124.2488	12.772	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	127.7170	0.000	1	127.7170	0.000	1	124.7717	16.385	7	124.2488	12.772	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	129.0140	0.000	1	129.0140	0.000	1	124.7717	16.385	7	124.2488	12.772	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){3|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	126.8940	0.000	1	126.8940	0.000	1	124.7717	16.385	7	124.2488	12.772	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,2|C<4>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){2|C<3>,2|C<4>,4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	118.5680	0.000	1	123.3847	17.428	3	124.7717	16.385	7	124.2488	12.772	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	125.6260	0.000	1	123.3847	17.428	3	124.7717	16.385	7	124.2488	12.772	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	125.9600	0.000	1	123.3847	17.428	3	124.7717	16.385	7	124.2488	12.772	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[6a]C[5]H)2(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[6a]C[5]H)2(CCO){4|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	C(N[5]C[5]2)(CCH)(O)	123.8075	4.304	2	123.8075	18.526	2	123.8075	18.526	2	124.2488	12.772	13	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]CH)(CCO)	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CCH)(H)	C(N[5]C[5,5]C[5])(CCHH)(O)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]CH)(CCO){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5,5]C[5])(CCHH)(O)	119.1250	0.859	4	119.1250	0.738	4	119.4456	1.067	5	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	N[5]-3:C[5]-4:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5]3)(C[5]C[5]CH)(CCO)	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CCH)(H)	C(N[5]C[5,5]C[5])(CCHH)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,6|H<1>}	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5,5]C[5])(CCHH)(O)	120.7280	0.000	1	120.7280	0.000	1	119.4456	1.067	5	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CCO)	C[5](C[5a]N[5a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CCO){1|N<2>,1|N<3>,4|H<1>}	C[5](C[5a]N[5a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<4>,2|N<2>,4|H<1>}	C(N[5]C[5]2)(CCHN)(O)	119.9350	0.100	2	119.9350	0.010	2	123.8000	12.755	5	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CCO)	C[5](C[5a]N[5a]S[5a])(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CCO){1|N<2>,1|S<2>,4|H<1>}	C[5](C[5a]N[5a]S[5a])(C[5]C[5]HH)(N[5]C[5]C)(H){2|C<3>,4|H<1>}	C(N[5]C[5]2)(CCHN)(O)	126.3767	0.779	3	126.3767	0.608	3	123.8000	12.755	5	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){1|C<4>,3|C<3>,4|H<1>}	C(N[5]C[5]2)(CC3)(O)	128.6970	0.000	1	129.5660	1.510	2	124.1429	22.340	15	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	C(N[5]C[5]2)(CC3)(O)	130.4350	0.000	1	129.5660	1.510	2	124.1429	22.340	15	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|C<4>,2|C<3>,5|H<1>}	C(N[5]C[5]2)(CCHN)(O)	120.6530	0.000	1	120.6530	0.000	1	124.1429	22.340	15	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC[5]CH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|C<4>,2|C<3>,5|H<1>}	C(N[5]C[5]2)(CC[5]CH)(O)	119.5730	0.537	2	119.5730	0.289	2	124.1429	22.340	15	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC[5]HH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|C<4>,2|C<3>,5|H<1>}	C(N[5]C[5]2)(CC[5]HH)(O)	119.1660	0.286	2	119.1660	0.082	2	124.1429	22.340	15	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|N<3>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	C(N[5]C[5]2)(CH3)(O)	125.2970	0.356	2	125.2970	0.127	2	124.1429	22.340	15	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C(N[5]C[5]2)(CCHH)(O)	128.0360	0.000	1	130.2680	9.964	2	124.1429	22.340	15	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<4>,2|C<3>,5|H<1>}	C(N[5]C[5]2)(CCHH)(O)	132.5000	0.000	1	130.2680	9.964	2	124.1429	22.340	15	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){2|C<3>,6|H<1>}	C(N[5]C[5]2)(CCHN)(O)	127.1050	1.615	2	127.1050	2.608	2	124.1429	22.340	15	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CCO)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC[6a]HH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CCO){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|C<4>,2|H<1>,3|C<3>}	C(N[5]C[5]2)(CC[6a]HH)(O)	118.6790	0.000	1	118.6790	0.000	1	124.1429	22.340	15	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(CCO)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCCO)(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(CCO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	C(N[5]C[5]2)(CCCO)(O)	120.8610	0.000	1	120.8610	0.000	1	124.1429	22.340	15	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:S-1:	N[5](C[5]C[6a]C[5]H)2(CCS)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC3)(S)	N[5](C[5]C[6a]C[5]H)2(CCS){4|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	C(N[5]C[5]2)(CC3)(S)	124.6055	5.040	2	124.6055	25.397	2	124.1412	10.751	4	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:S-1:	N[5](C[5]C[6a]C[5]H)2(CCS)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHN)(S)	N[5](C[5]C[6a]C[5]H)2(CCS){4|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	C(N[5]C[5]2)(CCHN)(S)	123.6770	2.448	2	123.6770	5.993	2	124.1412	10.751	4	123.2737	17.475	29	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[5]O)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[5]O){3|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[5]C[5]2H)(N[5]C[5]2)(O)	126.8870	0.000	1	126.8870	0.000	1	126.8870	0.000	1	124.2637	13.752	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6,6]-4:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)2(CC[6,6]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(C[6,6]C[3x6]C[6,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)2(CC[6,6]O){4|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(N[5]C[5]2)(O)	122.9520	4.145	2	122.9520	17.182	2	122.9520	17.182	2	124.2637	13.752	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:2:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:C-2:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CN)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|Cl<1>,2|C<3>,3|H<1>}	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>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	119.2130	0.000	1	119.2130	0.000	1	119.2130	0.000	1	119.2130	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:3:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[5a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[5a]O){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){2|C<3>,6|H<1>}	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	123.4360	0.000	1	123.4360	0.000	1	123.4360	0.000	1	124.7755	1.411	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:3:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){2|C<3>,6|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	125.2220	0.959	3	125.2220	0.920	3	125.2220	0.920	3	124.7755	1.411	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:4:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CH3)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(COO){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CH3){2|C<3>,6|H<1>}	C(N[5]C[5]2)(OC)(O)	127.6580	0.173	2	127.6580	0.030	2	127.6580	0.030	2	127.6580	0.030	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	N[5]-3:N-3:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CNO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CCHH)	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CNO){2|C<3>,2|C<4>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CCHH){2|C<3>,2|C<4>,4|H<1>}	C(N[5]C[5]2)(NC[6a]H)(O)	120.0295	2.068	2	120.0295	4.278	2	120.0295	4.278	2	122.2450	16.864	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	N[5]-3:N-3:S-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CNS)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CH3)	C(N[5]C[5]2)(NC[6a]H)(S)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CNS){1|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CH3){1|C<4>,3|C<3>,4|H<1>}	C(N[5]C[5]2)(NC[6a]H)(S)	126.6760	0.000	1	126.6760	0.000	1	126.6760	0.000	1	122.2450	16.864	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:4:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CH3)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CCO){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CH3){2|C<3>,6|H<1>}	C(N[5]C[5]2)(CCHN)(O)	121.0850	0.000	1	121.0850	0.000	1	121.0850	0.000	1	121.0850	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:H-1:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CHO)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CHO){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|C<4>,1|O<2>,2|C<3>}	C(N[5]C[5]2)(H)(O)	123.2860	0.000	1	123.2860	0.000	1	123.2860	0.000	1	123.2860	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[3x5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5]C[5]HH)(COO)	C[5](C[5]C[3x5]HH)(N[5]C[3x5]C)(H)2	C(N[5]C[3x5]C[5])(OC)(O)	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5]C[5]HH)(COO){1|S<4>,2|C<4>,3|C<3>,3|H<1>}	C[5](C[5]C[3x5]HH)(N[5]C[3x5]C)(H)2{1|C<3>,1|N<3>,2|C<4>}	C(N[5]C[3x5]C[5])(OC)(O)	119.3410	0.000	1	119.0220	0.502	3	119.0220	0.502	3	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[3x5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5]C[5]HH)(COO)	C[5](C[5]C[3x5]HH)(N[5]C[3x5]C)(H)2	C(N[5]C[3x5]C[5])(OC)(O)	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5]C[5]HH)(COO){2|C<4>,3|C<3>,4|H<1>}	C[5](C[5]C[3x5]HH)(N[5]C[3x5]C)(H)2{1|C<3>,1|N<3>,2|C<4>}	C(N[5]C[3x5]C[5])(OC)(O)	118.8625	0.923	2	119.0220	0.502	3	119.0220	0.502	3	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[4,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HH)(COO)	C[5](C[5]C[4,5]CC)(N[5]C[4,5]C)(H)2	C(N[5]C[4,5]C[5])(OC)(O)	N[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,3|C<4>}	C[5](C[5]C[4,5]CC)(N[5]C[4,5]C)(H)2{1|C<3>,1|C<4>,2|O<2>}	C(N[5]C[4,5]C[5])(OC)(O)	117.8040	1.604	2	117.8040	2.572	2	117.8040	2.572	2	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]C)(H)2	C(N[5]C[5,5,6]C[5])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO){2|C<4>,3|C<3>,4|H<1>}	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]C)(H)2{1|C<3>,1|N<3>,2|C<4>}	C(N[5]C[5,5,6]C[5])(OC)(O)	119.2440	4.996	2	119.2440	24.964	2	119.2440	24.964	2	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]HH)(COO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5]C)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(N[5]C[5,5]C[5])(OC)(O)	120.4880	0.000	1	120.4880	0.000	1	122.5061	9.121	13	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5]C)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(N[5]C[5,5]C[5])(OC)(O)	124.3680	0.000	1	124.3680	0.000	1	122.5061	9.121	13	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO){1|C<3>,2|H<1>,4|C<4>}	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(H)2{2|C<4>,2|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	121.7110	0.000	1	122.8980	6.544	3	122.5061	9.121	13	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO){1|O<1>,2|H<1>,3|C<4>}	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	121.1490	0.000	1	122.8980	6.544	3	122.5061	9.121	13	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,4|H<1>}	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	125.8340	0.000	1	122.8980	6.544	3	122.5061	9.121	13	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5]HO)(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO){1|C<4>,3|H<1>,3|O<2>}	C[5](C[5]C[5,5]HO)(N[5]C[5,5]C)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	122.2980	0.000	1	122.2980	0.000	1	122.5061	9.121	13	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5]C[5]HH)(COO){1|C<4>,3|C<3>,3|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(N[5]C[5,5]C[5])(OC)(O)	120.8330	0.000	1	120.8330	0.000	1	122.5061	9.121	13	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(COO){1|F<1>,2|H<1>,3|C<3>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(H)2{1|C<3>,1|C<4>,1|F<1>,1|N<3>}	C(N[5]C[5,5]C[5])(OC)(O)	118.7760	0.000	1	118.7760	0.000	1	122.5061	9.121	13	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){1|Br<1>,2|H<1>,3|C<3>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(H)2{1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	C(N[5]C[5,5]C[5])(OC)(O)	120.5970	0.000	1	123.4244	16.849	5	122.5061	9.121	13	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(N[5]C[5,5]C[5])(OC)(O)	127.8755	1.105	2	123.4244	16.849	5	122.5061	9.121	13	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(N[5]C[5,5]C[5])(OC)(O)	120.6160	0.000	1	123.4244	16.849	5	122.5061	9.121	13	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){2|H<1>,4|C<3>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(H)2{1|H<1>,1|N<3>,2|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	120.1580	0.000	1	123.4244	16.849	5	122.5061	9.121	13	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(COO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(COO){1|I<1>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]C)(H)2{1|I<1>,2|C<4>,4|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	125.8860	0.000	1	125.8860	0.000	1	125.8860	0.000	1	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]C)(H)2{1|H<1>,1|O<2>,2|C<3>}	C(N[5]C[5,6]C[5])(OC)(O)	122.1640	0.000	1	122.1640	0.000	1	121.5719	7.959	8	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(OC[6])(O)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]C)(H)2{1|H<1>,1|O<2>,2|C<3>}	C(N[5]C[5,6]C[5])(OC[6])(O)	122.0920	1.560	2	122.0920	2.433	2	121.5719	7.959	8	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6,6]C[5,6]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6,6]C[5,6]H)(C[5]C[5]HH)(COO){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6]C)(H)2{1|H<1>,3|C<4>}	C(N[5]C[5,6]C[5])(OC)(O)	118.4730	0.000	1	118.4730	0.000	1	121.5719	7.959	8	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){3|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(H)2{2|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	119.1650	0.000	1	119.1650	0.000	1	121.5719	7.959	8	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{2|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	118.4560	0.000	1	121.1635	14.661	2	121.5719	7.959	8	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{2|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	123.8710	0.000	1	121.1635	14.661	2	121.5719	7.959	8	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,6]HO)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){3|O<2>,4|H<1>}	C[5](C[5]C[5,6]HO)(N[5]C[5,6]C)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	126.2620	0.000	1	126.2620	0.000	1	121.5719	7.959	8	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[3,5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(COO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(COO){1|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(H)2{1|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	124.2880	0.000	1	124.2880	0.000	1	122.6970	5.063	2	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[3,5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(COO)	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(COO){1|O<2>,2|C<3>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	121.1060	0.000	1	121.1060	0.000	1	122.6970	5.063	2	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[3x5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(COO)	C[5](C[3x5,6]C[3,5,6]C[5,5,6]O[5,5])(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(COO){1|Cl<1>,1|O<2>,2|C<4>}	C[5](C[3x5,6]C[3,5,6]C[5,5,6]O[5,5])(N[5]C[5]C)(H)2{1|Cl<1>,1|O<2>,3|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	120.2000	0.000	1	120.2000	0.000	1	120.2000	0.000	1	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[3x5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(COO)	C[5](C[3x5]C[5,5]N[5,5]C[5])(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(COO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[3x5]C[5,5]N[5,5]C[5])(N[5]C[5]C)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	123.2820	0.000	1	123.2820	0.000	1	123.2820	0.000	1	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[4,5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(COO)	C[5](C[4,5,5]C[4,5]2C[5])(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(COO){1|F<1>,3|C<4>}	C[5](C[4,5,5]C[4,5]2C[5])(N[5]C[5]C)(H)2{1|N<3>,2|C<4>,2|F<1>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	118.6710	0.000	1	118.6710	0.000	1	118.6710	0.000	1	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[4,5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(COO)	C[5](C[4,5]C[4,5,5]C[4]F)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(COO){1|F<1>,3|C<4>}	C[5](C[4,5]C[4,5,5]C[4]F)(N[5]C[5]C)(H)2{2|C<4>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	123.7250	0.000	1	123.7250	0.000	1	123.7250	0.000	1	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(COO)	C[5](C[5,5,6]C[3x5,6]C[5,6]Cl)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(COO){1|Cl<1>,1|O<2>,2|C<4>}	C[5](C[5,5,6]C[3x5,6]C[5,6]Cl)(N[5]C[5]C)(H)2{1|O<2>,2|C<4>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	127.2050	0.000	1	127.2050	0.000	1	126.1990	2.024	2	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(COO)	C[5](C[5,5,6]C[5,5]N[5,6]C[6])(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(COO){1|H<1>,1|N<3>,2|C<4>}	C[5](C[5,5,6]C[5,5]N[5,6]C[6])(N[5]C[5]C)(H)2{1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C(N[5]C[5]2)(OC)(O)	125.1930	0.000	1	125.1930	0.000	1	126.1990	2.024	2	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(COO)	C[5](C[5,5]C[3x5]C[5]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(COO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5,5]C[3x5]C[5]H)(N[5]C[5]C)(H)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	122.3540	0.000	1	122.3540	0.000	1	122.9095	3.158	4	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(COO)	C[5](C[5,5]C[5,5,6]C[5]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(COO){1|H<1>,1|N<3>,2|C<4>}	C[5](C[5,5]C[5,5,6]C[5]H)(N[5]C[5]C)(H)2{1|N<3>,2|C<4>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	122.0790	0.000	1	122.0790	0.000	1	122.9095	3.158	4	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]C[5]H)(C[5]C[5,5]HH)(COO)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]C[5]H)(C[5]C[5,5]HH)(COO){1|C<4>,3|H<1>,3|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	121.6640	0.000	1	121.6640	0.000	1	122.9095	3.158	4	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(COO)	C[5](C[5,5]C[5]3)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5]3)(N[5]C[5]C)(H)2{1|C<4>,1|N<3>,1|O<1>,6|H<1>}	C(N[5]C[5]2)(OC)(O)	125.5410	0.000	1	125.5410	0.000	1	122.9095	3.158	4	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(COO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(H)2{1|C<3>,2|C<4>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	119.0820	0.000	1	119.0820	0.000	1	121.8967	12.454	3	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6]HH)2(COO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]HH)2(COO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,5|H<1>}	C(N[5]C[5]2)(OC)(O)	125.8560	0.000	1	123.3040	13.025	2	121.8967	12.454	3	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6]HH)2(COO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]HH)2(COO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(H)2{3|C<4>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	120.7520	0.000	1	123.3040	13.025	2	121.8967	12.454	3	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-2:O-1:	N[5](C[5]C[5]HH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CC)(O)	123.4047	2.749	6	123.4047	7.556	6	123.4047	7.556	6	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-2:O-1:	N[5](C[5]C[5]HH)2(CNO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NC[6a])(O)	N[5](C[5]C[5]HH)2(CNO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(NC[6a])(O)	123.8740	4.534	2	123.8740	20.557	2	123.8740	20.557	2	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]B[5]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]B[5]C[5]H)(C[5]C[5]HH)(COO){2|O<2>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|B<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	128.0100	0.000	1	128.0100	0.000	1	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	120.9700	0.000	1	120.9700	0.000	1	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	124.1455	0.708	2	124.1455	0.501	2	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6]HO)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,6]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]HO)(C[5]C[5]HH)(COO){2|C<4>,2|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5]C)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(N[5]C[5]2)(OC)(O)	121.1830	0.000	1	121.1830	0.000	1	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	123.1740	1.540	2	122.5097	4.742	8	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO){1|C<3>,1|O<2>,5|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	125.4480	0.000	1	122.5097	4.742	8	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO){1|C<4>,1|N<3>,5|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	121.5600	2.414	4	122.5097	4.742	8	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO){2|N<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	122.0420	0.000	1	122.5097	4.742	8	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]BH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]BH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|B<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	122.6920	0.000	1	122.6920	0.000	1	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(N[5]C[5]2)(OC)(O)	120.0080	0.034	2	121.1087	3.635	3	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|O<2>,3|C<4>}	C(N[5]C[5]2)(OC)(O)	123.3100	0.000	1	121.1087	3.635	3	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|C<2>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	126.5460	0.000	1	126.5460	0.000	1	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]FH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){2|F<1>,2|H<1>}	C[5](C[5]C[5]FH)(N[5]C[5]C)(H)2{1|C<3>,1|F<1>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	122.6587	1.155	3	122.6587	1.335	3	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{2|C<3>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	126.6750	0.836	2	123.8103	5.520	41	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	123.8955	2.302	32	123.8103	5.520	41	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	122.6024	2.196	7	123.8103	5.520	41	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|F<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,1|F<1>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	122.9950	1.192	3	122.8216	4.889	14	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	122.6395	2.535	8	122.8216	4.889	14	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	120.2800	0.000	1	122.8216	4.889	14	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	125.7610	0.000	1	122.8216	4.889	14	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	123.3610	0.000	1	122.8216	4.889	14	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]HO)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(COO){2|Br<1>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{2|Br<1>,1|H<1>,1|O<2>}	C(N[5]C[5]2)(OC)(O)	123.5840	0.000	1	123.5840	0.000	1	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]O[5]CH)(COO){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(N[5]C[5]2)(OC)(O)	122.5910	0.000	1	122.5910	0.000	1	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]CH)(COO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]S[5]CH)(COO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|C<4>,1|H<1>}	C(N[5]C[5]2)(OC)(O)	119.6250	0.000	1	119.6250	0.000	1	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)2(COO)	C[5](C[5]C[5]2H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]2H)(N[5]C[5]C)(H)2{1|C<4>,2|O<2>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	123.3150	3.804	2	123.3150	14.472	2	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)2(COO)	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|O<2>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	122.1830	0.000	1	122.1830	0.000	1	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)2(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO){1|N<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|N<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	126.8520	0.000	1	124.3667	18.131	3	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)2(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO){1|P<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|P<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	119.4500	0.000	1	124.3667	18.131	3	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)2(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO){1|S<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|S<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	126.7980	0.000	1	124.3667	18.131	3	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)2(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC[5])(O)	N[5](C[5]C[5]HH)2(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(OC[5])(O)	123.5320	1.587	2	123.5320	2.518	2	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)2(COO)	C[5](C[5]C[5]HN)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO){1|N<4>,3|H<1>}	C[5](C[5]C[5]HN)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(OC)(O)	119.8970	0.000	1	119.8970	0.000	1	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)2(COO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	123.8460	3.653	2	124.1903	7.028	3	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)2(COO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{2|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	124.8790	0.000	1	124.1903	7.028	3	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)2(COO)	C[5](C[5]C[5]HP)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO){1|P<4>,3|H<1>}	C[5](C[5]C[5]HP)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(OC)(O)	126.3560	0.000	1	126.3560	0.000	1	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)2(COO)	C[5](C[5]C[5]HS)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)2(COO){1|S<4>,3|H<1>}	C[5](C[5]C[5]HS)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(OC)(O)	119.6700	0.000	1	119.6700	0.000	1	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]SiH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]SiH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|Si<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	121.2360	0.000	1	121.2360	0.000	1	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(COO){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	118.5860	0.219	2	118.5860	0.048	2	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,3|C<4>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	120.4300	0.000	1	123.0910	14.162	2	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,3|C<4>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(N[5]C[5]2)(OC)(O)	125.7520	0.000	1	123.0910	14.162	2	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	120.7660	0.000	1	121.8955	7.688	4	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	122.9685	4.296	2	121.8955	7.688	4	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|H<1>,3|C<3>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|H<1>,2|C<3>}	C(N[5]C[5]2)(OC)(O)	120.8790	0.000	1	121.8955	7.688	4	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	119.3830	0.000	1	119.3830	0.000	1	123.1031	6.224	103	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:S-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SC)(S)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(SC)(S)	124.6540	0.000	1	124.6540	0.000	1	124.5261	3.115	23	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:S-1:	N[5](C[5]C[5]HH)2(CSS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SC)(S)	N[5](C[5]C[5]HH)2(CSS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(SC)(S)	124.3005	1.550	16	124.3005	2.401	16	124.5261	3.115	23	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:S-1:	N[5](C[5]C[5]HH)2(CSS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SS)(S)	N[5](C[5]C[5]HH)2(CSS){3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{3|H<1>}	C(N[5]C[5]2)(SS)(S)	126.4720	0.484	2	125.1063	5.934	6	124.5261	3.115	23	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:S-1:	N[5](C[5]C[5]HH)2(CSS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SS)(S)	N[5](C[5]C[5]HH)2(CSS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(SS)(S)	124.4235	2.819	4	125.1063	5.934	6	124.5261	3.115	23	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:S[5]-4:C-3:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]HH)(S[5]N[5,5]OO)(COO)	C[5](C[5,5]N[5,5]C[5]H)(N[5]S[5]C)(H)2	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5,5]HH)(S[5]N[5,5]OO)(COO){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(N[5]S[5]C)(H)2{2|C<4>,2|H<1>,2|O<1>}	C(N[5]C[5]S[5])(OC)(O)	121.6220	0.000	1	121.6220	0.000	1	121.6220	0.000	1	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:S[5]-4:C-3:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6]HH)(S[5]N[5,6]OO)(COO)	C[5](C[5,6]N[5,6]C[6]H)(N[5]S[5]C)(H)2	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5,6]HH)(S[5]N[5,6]OO)(COO){1|H<1>,2|C<4>}	C[5](C[5,6]N[5,6]C[6]H)(N[5]S[5]C)(H)2{2|C<4>,2|H<1>,2|O<1>}	C(N[5]C[5]S[5])(OC)(O)	121.2290	0.000	1	121.2290	0.000	1	121.2290	0.000	1	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:S[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(S[5]O[5]OO)(COO)	C[5](C[5]O[5]CC)(N[5]S[5]C)(H)2	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5]HH)(S[5]O[5]OO)(COO){1|C<3>,1|C<4>}	C[5](C[5]O[5]CC)(N[5]S[5]C)(H)2{2|O<1>}	C(N[5]C[5]S[5])(OC)(O)	126.5980	0.516	2	126.5980	0.266	2	126.6762	0.124	4	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:S[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(S[5]O[5]OO)(COO)	C[5](C[5]O[5]CH)(N[5]S[5]C)(H)2	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5]HH)(S[5]O[5]OO)(COO){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]S[5]C)(H)2{2|O<1>}	C(N[5]C[5]S[5])(OC)(O)	126.7545	0.282	2	126.7545	0.080	2	126.6762	0.124	4	123.0688	7.223	184	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-2:O-2:	N[5](C[5]C[5]HH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC)(OC)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CC)(OC)	123.5883	1.069	4	123.5883	1.143	4	123.5883	1.143	4	123.8978	1.128	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-2:S-2:	N[5](C[5]C[5]HH)2(CNS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NN)(SV)	N[5](C[5]C[5]HH)2(CNS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(NN)(SV)	124.0125	1.061	2	124.0125	1.127	2	124.0125	1.127	2	123.8978	1.128	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:N-2:	N[5](C[5]C[5]HH)2(CNO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OZn)(NP)	N[5](C[5]C[5]HH)2(CNO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(OZn)(NP)	123.4243	0.741	4	123.4243	0.550	4	123.4243	0.550	4	123.8978	1.128	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:N-2:	N[5](C[5]C[5]HH)2(CNS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SCu)(NN)	N[5](C[5]C[5]HH)2(CNS){3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{3|H<1>}	C(N[5]C[5]2)(SCu)(NN)	122.0600	0.000	1	123.8587	3.167	7	123.9442	2.711	13	123.8978	1.128	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:N-2:	N[5](C[5]C[5]HH)2(CNS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SCu)(NN)	N[5](C[5]C[5]HH)2(CNS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(SCu)(NN)	124.1585	1.745	6	123.8587	3.167	7	123.9442	2.711	13	123.8978	1.128	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:N-2:	N[5](C[5]C[5]HH)2(CNS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SRh)(NC)	N[5](C[5]C[5]HH)2(CNS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(SRh)(NC)	124.0438	1.639	6	124.0438	2.685	6	123.9442	2.711	13	123.8978	1.128	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:S-2:	N[5](C[5]C[5]HH)2(CSS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SAg)2	N[5](C[5]C[5]HH)2(CSS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(SAg)2	124.0405	0.788	2	124.0405	0.622	2	124.0129	0.371	20	123.8978	1.128	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:S-2:	N[5](C[5]C[5]HH)2(CSS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SCo)2	N[5](C[5]C[5]HH)2(CSS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(SCo)2	123.8000	0.718	2	123.8000	0.516	2	124.0129	0.371	20	123.8978	1.128	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:S-2:	N[5](C[5]C[5]HH)2(CSS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SCu)2	N[5](C[5]C[5]HH)2(CSS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(SCu)2	123.8435	0.584	4	123.8435	0.341	4	124.0129	0.371	20	123.8978	1.128	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:S-2:	N[5](C[5]C[5]HH)2(CSS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SMo)2	N[5](C[5]C[5]HH)2(CSS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(SMo)2	124.1380	0.553	2	124.1380	0.306	2	124.0129	0.371	20	123.8978	1.128	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:S-2:	N[5](C[5]C[5]HH)2(CSS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SNi)2	N[5](C[5]C[5]HH)2(CSS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(SNi)2	124.3552	0.588	4	124.3552	0.346	4	124.0129	0.371	20	123.8978	1.128	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:S-2:	N[5](C[5]C[5]HH)2(CSS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SPt)2	N[5](C[5]C[5]HH)2(CSS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(SPt)2	123.3820	1.329	2	123.3820	1.767	2	124.0129	0.371	20	123.8978	1.128	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-2:S-2:	N[5](C[5]C[5]HH)2(CSS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SZn)2	N[5](C[5]C[5]HH)2(CSS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(SZn)2	124.1855	0.231	4	124.1855	0.053	4	124.0129	0.371	20	123.8978	1.128	43	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[3x5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[3x5]C[5,5]2C[5])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,5]HH)(N[5]C[3x5]C)(H)2	C(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)	N[5](C[3x5]C[5,5]2C[5])(C[5]C[5]HH)(CC[6a]O){5|C<4>,5|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[3x5]C)(H)2{1|H<1>,3|C<4>}	C(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)	124.0255	0.118	2	124.0255	0.014	2	124.0255	0.014	2	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(CC[6a]O){1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(H)2{1|N<3>,1|O<2>,2|C<3>}	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	120.8640	0.000	1	120.8640	0.000	1	120.8640	0.000	1	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(C[6a]C[6a]N[6a])(N[5]C[5,6]C[5])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O){3|C<4>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{1|H<1>,3|C<4>}	C(C[6a]C[6a]N[6a])(N[5]C[5,6]C[5])(O)	126.0920	0.000	1	126.0920	0.000	1	126.0920	0.000	1	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(CCC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{2|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(CCC)(O)	117.3870	0.000	1	117.3870	0.000	1	123.4403	27.482	3	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(CCH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{1|H<1>,1|O<2>,2|C<4>}	C(N[5]C[5,6]C[5])(CCH)(O)	126.4660	0.000	1	126.4670	0.000	2	123.4403	27.482	3	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(CCH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){1|O<2>,2|C<3>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(N[5]C[5,6]C[5])(CCH)(O)	126.4680	0.000	1	126.4670	0.000	2	123.4403	27.482	3	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{2|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	119.7630	0.000	1	119.7630	0.000	1	120.6457	2.445	3	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]HH)(CC[6a]O){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	121.0870	1.929	2	121.0870	3.721	2	120.6457	2.445	3	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CNO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(NC[6a]H)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CNO){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{2|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(NC[6a]H)(O)	119.1130	0.000	1	119.1130	0.000	1	119.1130	0.000	1	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(CC[6a]O)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(CC[6a]O){2|C<4>,2|H<1>}	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(H)2{1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	128.3210	0.000	1	128.3210	0.000	1	128.3210	0.000	1	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[3,5,5]CC)(C[5]C[5,5]HH)(CC[6a]O)	C[5](C[5,5]C[3,5,5]C[5]H)(N[5]C[5]C)(H)2	C(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)	N[5](C[5]C[3,5,5]CC)(C[5]C[5,5]HH)(CC[6a]O){1|H<1>,3|C<4>}	C[5](C[5,5]C[3,5,5]C[5]H)(N[5]C[5]C)(H)2{2|H<1>,5|C<4>}	C(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)	123.3540	0.000	1	123.3540	0.000	1	123.1137	4.240	3	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5,5]C[5]H)(C[5]C[5,5]HH)(CC[6a]O)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]C[5]H)(C[5]C[5,5]HH)(CC[6a]O){1|C<4>,3|H<1>,3|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	122.9935	2.897	2	122.9935	8.393	2	123.1137	4.240	3	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(CC[6a]O)	C[5](C[5,6]C[5]C[6]N[6])(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(CC[6a]O){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5,6]C[5]C[6]N[6])(N[5]C[5]C)(H)2{1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	118.4020	0.000	1	118.4020	0.000	1	118.4020	0.000	1	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5a]C[5a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5a]C[5a]2)(N[5]C[5]2)(O)	128.3230	0.000	1	128.3230	0.000	1	124.3538	20.066	19	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	121.1160	1.281	2	123.8013	22.454	3	124.3538	20.066	19	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	129.1720	0.000	1	123.8013	22.454	3	124.3538	20.066	19	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	130.2500	0.000	1	130.2500	0.000	1	124.3538	20.066	19	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5a]N[5a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[5a]N[5a]2)(N[5]C[5]2)(O)	120.5610	0.000	1	120.5610	0.000	1	124.3538	20.066	19	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)2(CC[5a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5a]C[5a,6a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[5a]C[5a,6a]S[5a])(N[5]C[5]2)(O)	123.9370	3.550	2	123.9370	12.600	2	124.3538	20.066	19	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)2(CC[5a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	123.8675	5.084	6	123.8675	25.844	6	124.3538	20.066	19	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)2(CC[5a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	123.9170	5.914	4	123.9170	34.978	4	124.3538	20.066	19	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[5a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[5a]O){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{2|C<3>,2|H<1>}	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	125.4380	0.000	1	125.4380	0.000	1	124.3538	20.066	19	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-3:N[5]-3:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[6]O)	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(H)2	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[6]O){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	126.4410	0.000	1	126.4410	0.000	1	125.1287	1.861	3	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[6]C[6]2)(N[5]C[5]2)(O)	124.4725	1.067	2	124.4725	1.139	2	125.1287	1.861	3	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[4]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[4]C[5]H)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|O<2>,5|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	128.2470	1.754	2	128.2470	3.075	2	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[6a]O){2|N<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	128.1760	2.052	2	128.1760	4.211	2	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	120.5470	0.000	1	120.5470	0.000	1	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	130.3260	0.000	1	128.9615	3.724	2	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	127.5970	0.000	1	128.9615	3.724	2	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	127.1330	0.386	2	127.1330	0.149	2	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	126.8829	2.442	41	126.7280	6.238	45	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	125.1410	2.883	4	126.7280	6.238	45	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.1063	2.893	6	123.1063	8.372	6	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[6a]2C[5])(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){2|C<3>,2|H<1>}	C[5](C[5]C[6a]2C[5])(N[5]C[5]C)(H)2{1|C<4>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	126.1030	0.000	1	126.1030	0.000	1	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.0060	0.273	4	123.0060	0.074	4	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)2(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	123.7800	2.220	4	123.7800	4.931	4	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)2(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.6736	3.654	12	123.6736	13.348	12	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)2(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]O[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[6a]C[6a]O[6a])(N[5]C[5]2)(O)	124.2885	8.459	2	124.2885	71.557	2	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]ClH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|Cl<1>,2|C<3>,3|H<1>}	C[5](C[5]C[5]ClH)(N[5]C[5]C)(H)2{1|C<2>,1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	128.3540	0.000	1	128.3540	0.000	1	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	122.8957	1.403	3	122.8957	1.968	3	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	127.2320	0.000	1	127.2320	0.000	1	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	120.6935	1.076	2	120.6935	1.157	2	125.5394	10.214	90	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:S-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(S)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]S){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(S)	123.6980	0.000	1	123.6980	0.000	1	124.2322	2.301	13	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:S-1:	N[5](C[5]C[5]HH)2(CC[6a]S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(S)	N[5](C[5]C[5]HH)2(CC[6a]S){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(S)	124.2767	1.575	12	124.2767	2.482	12	124.2322	2.301	13	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCH)(H)	124.1067	1.409	3	124.1067	1.985	3	123.0575	1.962	16	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]C)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CC[6a]C)(H)	121.4513	0.389	3	121.4513	0.152	3	123.0575	1.962	16	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]H)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(CC[6a]H)(H)	121.2070	0.000	1	121.2070	0.000	1	123.0575	1.962	16	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]HH)2(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[5]HH)2(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CCH)(H)	124.3607	0.517	4	124.3607	0.267	4	123.0575	1.962	16	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]HH)2(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6]H)(H)	N[5](C[5]C[5]HH)2(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CC[6]H)(H)	122.6325	0.549	2	122.6325	0.302	2	123.0575	1.962	16	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]HH)2(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]H)(H)	N[5](C[5]C[5]HH)2(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CC[6a]H)(H)	123.3760	0.206	2	123.3760	0.043	2	123.0575	1.962	16	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]SiH)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]H)(H)	N[5](C[5]C[5]SiH)(C[5]C[5]HH)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|Si<4>,3|H<1>}	C(N[5]C[5]2)(CC[6a]H)(H)	121.5790	0.000	1	121.5790	0.000	1	123.0575	1.962	16	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCH)(O)	125.3280	0.837	2	125.3280	0.701	2	124.5035	8.841	11	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCN)(O)	128.2820	0.139	2	128.2820	0.019	2	124.5035	8.841	11	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|N<3>,3|H<1>}	C(N[5]C[5]2)(CCH)(O)	120.5160	0.000	1	120.5160	0.000	1	124.5035	8.841	11	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]HH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CCH)(O)	123.8950	5.135	2	123.8950	26.368	2	124.5035	8.841	11	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]HH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCN)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CCN)(O)	123.3400	1.838	2	123.3400	3.380	2	124.5035	8.841	11	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]HH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCO)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CCO)(O)	123.6665	2.698	2	123.6665	7.277	2	124.5035	8.841	11	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:Se-1:	N[5](C[5]C[5]HH)2(CSeC)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCH)(Se)	N[5](C[5]C[5]HH)2(CSeC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CCH)(Se)	124.8192	0.772	4	124.8192	0.596	4	124.8655	0.380	6	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:Se-1:	N[5](C[5]C[5]HH)2(CSeC)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[5a]O)(Se)	N[5](C[5]C[5]HH)2(CSeC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CC[5a]O)(Se)	124.9580	0.297	2	124.9580	0.088	2	124.8655	0.380	6	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NHS)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(NHS)(O)	119.9960	0.000	1	119.9960	0.000	1	124.3375	6.412	12	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(NCH)(O)	124.3940	0.635	2	124.3940	0.403	2	124.3375	6.412	12	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NC[6]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(NC[6]H)(O)	126.0340	0.000	1	126.0340	0.000	1	124.3375	6.412	12	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(NHH)(O)	126.3860	0.000	1	126.3860	0.000	1	124.3375	6.412	12	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NC[6a]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|N<2>,3|H<1>}	C(N[5]C[5]2)(NC[6a]2)(O)	126.7170	0.000	1	126.7170	0.000	1	124.3375	6.412	12	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]HH)2(CNO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[5]HH)2(CNO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(NC[6a]H)(O)	123.4860	3.267	4	123.4860	10.675	4	124.3375	6.412	12	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CNO)	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NC[6a]H)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CNO){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(NC[6a]H)(O)	125.0925	1.573	2	125.0925	2.475	2	124.3375	6.412	12	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[5]HH)2(CNS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NCH)(S)	N[5](C[5]C[5]HH)2(CNS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(NCH)(S)	124.3708	2.067	16	124.3708	4.274	16	124.1099	3.347	33	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[5]HH)2(CNS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NC[6]H)(S)	N[5](C[5]C[5]HH)2(CNS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(NC[6]H)(S)	124.0840	0.567	2	124.0840	0.322	2	124.1099	3.347	33	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[5]HH)2(CNS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NC[6a]H)(S)	N[5](C[5]C[5]HH)2(CNS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(NC[6a]H)(S)	124.0000	1.302	2	124.0000	1.696	2	124.1099	3.347	33	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[5]HH)2(CNS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NHN)(S)	N[5](C[5]C[5]HH)2(CNS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(NHN)(S)	124.0610	1.480	10	124.0610	2.190	10	124.1099	3.347	33	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[5]HH)2(CNS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NHP)(S)	N[5](C[5]C[5]HH)2(CNS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(NHP)(S)	124.1650	2.773	2	124.1650	7.691	2	124.1099	3.347	33	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:S-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CNS)	C[5](C[5]C[5a]C[5]C)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NC[6a]H)(S)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CNS){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5a]C[5]C)(N[5]C[5]C)(H)2{1|C<4>,2|H<1>,3|C<3>}	C(N[5]C[5]2)(NC[6a]H)(S)	120.5860	0.000	1	120.5860	0.000	1	124.1099	3.347	33	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:Se-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSeN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NC[6]H)(Se)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSeN){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(NC[6]H)(Se)	122.5770	0.000	1	122.5770	0.000	1	123.9424	0.990	7	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:Se-1:	N[5](C[5]C[5]HH)2(CSeN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NCH)(Se)	N[5](C[5]C[5]HH)2(CSeN){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(NCH)(Se)	124.1983	1.057	4	124.1983	1.117	4	123.9424	0.990	7	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:Se-1:	N[5](C[5]C[5]HH)2(CSeN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NC[6]H)(Se)	N[5](C[5]C[5]HH)2(CSeN){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(NC[6]H)(Se)	124.1135	0.637	2	124.1135	0.406	2	123.9424	0.990	7	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5a]C[5a,6a]C[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5a]O){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(N[5a]C[5a,6a]C[5a])(N[5]C[5]2)(O)	119.9670	0.000	1	119.9670	0.000	1	119.9670	0.000	1	124.5683	8.782	227	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5a]-3:N[5]-3:O-2:	N[5](C[5]C[5]HH)2(CC[5a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(OFe)	N[5](C[5]C[5]HH)2(CC[5a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(OFe)	123.9980	1.765	12	123.9980	3.117	12	123.9980	3.117	12	123.5642	7.298	26	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:S-2:	N[5](C[5]C[5]HH)2(CC[6a]S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(SNi)	N[5](C[5]C[5]HH)2(CC[6a]S){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(SNi)	124.9112	4.259	4	124.9112	18.142	4	124.9112	18.142	4	123.5642	7.298	26	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:N-2:	N[5](C[5]C[5]HH)2(CNN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NC[6a]H)(NC[6a])	N[5](C[5]C[5]HH)2(CNN){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(NC[6a]H)(NC[6a])	122.4645	6.510	2	122.4645	42.384	2	122.4645	42.384	2	123.5642	7.298	26	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:S-2:	N[5](C[5]C[5]HH)2(CNS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NHN)(SPd)	N[5](C[5]C[5]HH)2(CNS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(NHN)(SPd)	123.3465	0.574	4	123.3465	0.329	4	123.3465	0.329	4	123.5642	7.298	26	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-2:	N[5](C[5]C[5]HH)2(CN[5]N)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)2(NC[5])	N[5](C[5]C[5]HH)2(CN[5]N){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)2(NC[5])	121.6833	2.834	4	121.6833	8.034	4	121.6833	8.034	4	123.5642	7.298	26	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CCC)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCH)(COO)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CCC){2|C<3>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(CCH)(COO)	123.1510	0.000	1	123.1510	0.000	1	123.1510	0.000	1	123.7857	4.435	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5a]-3:N[5]-3:C-3:	N[5](C[5]C[5]HH)2(CC[5a]C)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5a]N[5a]O[5a])(N[5]C[5]2)(CC[5a]Cl)	N[5](C[5]C[5]HH)2(CC[5a]C){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[5a]N[5a]O[5a])(N[5]C[5]2)(CC[5a]Cl)	124.2655	3.468	2	124.2655	12.030	2	124.2655	12.030	2	123.7857	4.435	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:C-3:	N[5](C[5]C[5]HH)2(CC[6a]C)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[5a]H)	N[5](C[5]C[5]HH)2(CC[6a]C){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(CC[5a]H)	124.3948	1.323	4	124.3948	1.750	4	124.3948	1.750	4	123.7857	4.435	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5,5]CC)(C[5]C[5]HH)(CCC)	C[5](C[5]C[5,5]CH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCH)(COO)	N[5](C[5]C[5,5]CC)(C[5]C[5]HH)(CCC){1|H<1>,3|C<3>}	C[5](C[5]C[5,5]CH)(N[5]C[5]C)(H)2{1|C<4>,3|C<3>}	C(N[5]C[5]2)(CCH)(COO)	119.6770	0.000	1	119.6770	0.000	1	123.5842	6.978	5	123.7857	4.435	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5]HH)2(CCC)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCH)2	N[5](C[5]C[5]HH)2(CCC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CCH)2	124.3585	0.589	2	124.3585	0.347	2	123.5842	6.978	5	123.7857	4.435	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5]HH)2(CCC)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]O)(CCC)	N[5](C[5]C[5]HH)2(CCC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CC[6a]O)(CCC)	124.7635	2.884	2	124.7635	8.319	2	123.5842	6.978	5	123.7857	4.435	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:N-3:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNN)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NHH)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNN){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(NHH)2	124.5180	0.000	1	124.5180	0.000	1	123.2450	1.344	9	123.7857	4.435	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:N-3:	N[5](C[5]C[5]HH)2(CNN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NAg2)(NCC)	N[5](C[5]C[5]HH)2(CNN){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(NAg2)(NCC)	123.8590	1.467	2	123.8590	2.151	2	123.2450	1.344	9	123.7857	4.435	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:N-3:	N[5](C[5]C[5]HH)2(CNN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NCu2)(NCC)	N[5](C[5]C[5]HH)2(CNN){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(NCu2)(NCC)	122.8282	1.018	6	122.8282	1.036	6	123.2450	1.344	9	123.7857	4.435	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N-3:	N[5](C[5]C[5]HH)2(CN[5]N)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]N[5])(N[5]C[5]2)(NNiH)	N[5](C[5]C[5]HH)2(CN[5]N){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]N[5])(N[5]C[5]2)(NNiH)	124.0105	7.264	2	124.0105	52.767	2	124.0105	52.767	2	123.7857	4.435	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N[5]-3:N[5]-3:	N[5](C[5]C[5]HH)2(CN[5]2)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)3	N[5](C[5]C[5]HH)2(CN[5]2){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)3	124.6580	1.189	3	124.6580	1.413	3	124.6580	1.413	3	123.7857	4.435	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:S-3:S-3:	N[5](C[5]C[5]HH)2(CSS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(SCu2)2	N[5](C[5]C[5]HH)2(CSS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(SCu2)2	123.8090	0.800	2	123.8090	0.641	2	123.8090	0.641	2	123.7857	4.435	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:4:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:	N[5](C[5]C[5]HH)2(CC[5]C)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5]C[5]2)(N[5]C[5]2)(CH3)	N[5](C[5]C[5]HH)2(CC[5]C){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[5]C[5]2)(N[5]C[5]2)(CH3)	124.5540	1.440	2	124.5540	2.073	2	124.5540	2.073	2	124.5540	2.073	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[4,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[4,5]C[4,5]C[6a]C[4])(C[5]C[5]HH)(CCO)	C[5](C[5]C[4,5]HH)(N[5]C[4,5]C)(H)2	C(N[5]C[4,5]C[5])(CF3)(O)	N[5](C[4,5]C[4,5]C[6a]C[4])(C[5]C[5]HH)(CCO){1|C<4>,2|C<3>,5|H<1>}	C[5](C[5]C[4,5]HH)(N[5]C[4,5]C)(H)2{1|C<3>,1|H<1>,2|C<4>}	C(N[5]C[4,5]C[5])(CF3)(O)	126.2340	0.000	1	126.2340	0.000	1	126.2340	0.000	1	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[3x5]C[6a]C[5])(C[5]C[5]HH)(CCO)	C[5](C[5]C[3x5]HH)(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[3x5]C[6a]C[5])(C[5]C[5]HH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5]C[3x5]HH)(N[5]C[5,5]C)(H)2{1|C<4>,3|C<3>}	C(N[5]C[5,5]C[5])(CH3)(O)	119.4670	0.000	1	119.4670	0.000	1	121.2375	6.269	2	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]C)(H)2	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(CCO){1|H<1>,1|N<3>,4|C<3>}	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]C)(H)2{1|H<1>,1|N<3>,4|C<3>}	C(N[5]C[5,5]C[5])(CH3)(O)	123.0080	0.000	1	123.0080	0.000	1	121.2375	6.269	2	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCO){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{1|C<2>,1|C<3>,2|C<4>}	C(N[5]C[5,6]C[5])(CH3)(O)	125.4590	0.000	1	125.4590	0.000	1	120.8070	7.735	6	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(CCHH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(CCHH)(O)	119.7450	0.000	1	119.8766	3.177	5	120.8070	7.735	6	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(CCHH)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){3|C<4>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{2|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(CCHH)(O)	119.9095	2.056	4	119.8766	3.177	5	120.8070	7.735	6	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[3,3x5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[3,3x5]HH)(C[5]C[4x5,6]HH)(CCO)	C[5](C[3,3x5]C[3,5,5]2C[4x5,6])(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[3,3x5]HH)(C[5]C[4x5,6]HH)(CCO){4|C<4>}	C[5](C[3,3x5]C[3,5,5]2C[4x5,6])(N[5]C[5]C)(H)2{4|C<4>,4|H<1>}	C(N[5]C[5]2)(CF3)(O)	118.5140	0.000	1	118.5140	0.000	1	118.5140	0.000	1	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[3,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(CCO)	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(CCO){1|O<2>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]C)(H)2{1|C<3>,2|H<1>}	C(N[5]C[5]2)(CH3)(O)	126.1230	0.000	1	126.1230	0.000	1	126.1230	0.000	1	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[4x5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[3,3x5]HH)(C[5]C[4x5,6]HH)(CCO)	C[5](C[4x5,6]C[3,3x5]C[3x5,6]2)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[3,3x5]HH)(C[5]C[4x5,6]HH)(CCO){4|C<4>}	C[5](C[4x5,6]C[3,3x5]C[3x5,6]2)(N[5]C[5]C)(H)2{4|H<1>,6|C<4>}	C(N[5]C[5]2)(CF3)(O)	128.4150	0.000	1	128.4150	0.000	1	128.4150	0.000	1	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5,5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[3x5,6]HP)(C[5]C[5,5,6]HH)(CCO)	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCl3)(O)	N[5](C[5]C[3x5,6]HP)(C[5]C[5,5,6]HH)(CCO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|O<2>,1|P<4>,3|H<1>}	C(N[5]C[5]2)(CCl3)(O)	129.3180	0.395	2	129.3180	0.156	2	129.3180	0.156	2	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,5]C[3]H)(C[5]C[5,5]HH)(CCO)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[5,5]C[3]H)(C[5]C[5,5]HH)(CCO){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(N[5]C[5]2)(CF3)(O)	127.1610	0.000	1	127.1610	0.000	1	124.5533	7.132	3	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,5]HH)2(CCO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5,5]HH)2(CCO){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(H)2{1|C<3>,1|N<2>,1|O<2>,3|H<1>}	C(N[5]C[5]2)(CCHH)(O)	121.8240	0.000	1	121.8240	0.000	1	124.5533	7.132	3	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,5]HH)2(CCO)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5,5]HH)2(CCO){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(H)2{1|C<3>,1|N<2>,3|H<1>}	C(N[5]C[5]2)(CCHH)(O)	124.6750	0.000	1	124.6750	0.000	1	124.5533	7.132	3	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,6]HH)2(CCO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5,6]HH)2(CCO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(H)2{2|C<4>,5|H<1>}	C(N[5]C[5]2)(CCHH)(O)	124.2375	3.876	2	124.2375	15.021	2	124.2375	15.021	2	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:H-1:	N[5](C[5]C[5]HH)2(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]CH)(H)	N[5](C[5]C[5]HH)2(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CC[6a]CH)(H)	124.7150	1.987	2	124.7150	3.948	2	124.7150	3.948	2	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]HH)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CC[6a]HH)(O)	125.4050	0.000	1	125.4050	0.000	1	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO){1|C<4>,1|N<3>,5|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	124.8160	0.000	1	124.8160	0.000	1	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|H<1>,3|C<3>}	C(N[5]C[5]2)(CH3)(O)	125.6880	0.000	1	125.7845	0.019	2	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(CH3)(O)	125.8810	0.000	1	125.7845	0.019	2	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(CCHH)(O)	119.2610	0.000	1	119.2610	0.000	1	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	121.7240	0.000	1	121.7240	0.000	1	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	126.3840	0.000	1	126.3840	0.000	1	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]FH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){2|F<1>,2|H<1>}	C[5](C[5]C[5]FH)(N[5]C[5]C)(H)2{1|C<3>,1|F<1>,2|H<1>}	C(N[5]C[5]2)(CH3)(O)	128.2850	0.000	1	128.2850	0.000	1	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CBrCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CBrCH)(O)	128.3140	0.000	1	128.3140	0.000	1	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{2|C<3>,2|H<1>}	C(N[5]C[5]2)(CC3)(O)	129.9815	0.675	6	130.5264	0.941	19	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CC3)(O)	130.9032	0.935	12	130.5264	0.941	19	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(CC3)(O)	129.2740	0.000	1	130.5264	0.941	19	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCCH)(O)	128.0822	0.689	5	128.0822	0.474	5	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCCN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCCN)(O)	128.9560	0.594	2	128.9560	0.353	2	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(CCHH)(O)	119.6500	0.000	1	121.7796	9.650	7	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHH)(O)	122.5150	0.481	3	121.7796	9.650	7	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCHH)(O)	121.7540	5.064	3	121.7796	9.650	7	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	126.5285	2.872	88	126.4135	8.655	90	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	121.3495	0.209	2	126.4135	8.655	90	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHO)(O)	123.2143	6.376	3	123.2143	40.650	3	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CC[6a]3)(O)	130.7938	0.424	5	130.7938	0.180	5	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(CH3)(O)	126.4590	0.000	1	125.0402	16.494	5	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	126.9817	0.310	3	125.0402	16.494	5	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	117.7970	0.000	1	125.0402	16.494	5	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CHHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<2>,3|H<1>}	C(N[5]C[5]2)(CHHN)(O)	126.1900	0.000	1	125.8576	5.817	7	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CHHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CHHN)(O)	125.8022	2.637	6	125.8576	5.817	7	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HN)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|N<2>,3|H<1>}	C[5](C[5]C[5]HN)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	123.5965	5.028	2	123.5965	25.283	2	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCCN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCCN)(O)	130.1690	0.000	1	130.1690	0.000	1	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(N[5]C[5]2)(CCHN)(O)	128.7020	0.000	1	127.5737	1.058	3	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	127.0095	0.453	2	127.5737	1.058	3	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CF3)(O)	129.2285	0.681	2	129.1273	0.282	4	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(CF3)(O)	129.0260	0.585	2	129.1273	0.282	4	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	126.7835	1.293	16	126.7835	1.673	16	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2{1|H<1>,2|C<3>}	C(N[5]C[5]2)(CH3)(O)	127.5705	0.131	2	127.5705	0.017	2	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CN[6]HH)(O)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2{1|H<1>,2|C<4>}	C(N[5]C[5]2)(CN[6]HH)(O)	124.3650	0.000	1	124.3650	0.000	1	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]CC)(CCO)	C[5](C[5]O[5]CH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCl2H)(O)	N[5](C[5]C[5]HH)(C[5]O[5]CC)(CCO){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(H)2{2|C<4>}	C(N[5]C[5]2)(CCl2H)(O)	126.9540	0.000	1	126.9540	0.000	1	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6]CH)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CC[6]CH)(O)	123.8635	5.522	2	123.8635	30.490	2	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]CC)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CC[6a]CC)(O)	124.8777	4.453	6	124.8777	19.833	6	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]CN)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CC[6a]CN)(O)	124.4410	6.836	2	124.4410	46.735	2	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]HH)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CC[6a]HH)(O)	124.0055	5.211	2	124.0055	27.151	2	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CHHO)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CHHO)(O)	123.8750	2.551	2	123.8750	6.509	2	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CHHS)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CHHS)(O)	123.7045	3.364	2	123.7045	11.315	2	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CMoCH)(O)	N[5](C[5]C[5]HH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CMoCH)(O)	123.7005	5.427	2	123.7005	29.453	2	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CCO){1|N<2>,1|N<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	127.8360	0.180	2	123.1084	18.764	5	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(CCO){1|N<2>,1|S<2>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	119.9567	0.512	3	123.1084	18.764	5	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CCO){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(CCHN)(O)	126.0470	0.000	1	126.0470	0.000	1	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHH)(O)	118.7045	1.677	2	118.7045	2.811	2	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	120.3685	0.822	2	120.3685	0.676	2	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(CCO)	C[5](C[5]O[5]CH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>}	C(N[5]C[5]2)(CH3)(O)	119.5070	0.000	1	119.5070	0.000	1	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCl2H)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|H<1>}	C(N[5]C[5]2)(CCl2H)(O)	128.3490	0.000	1	128.3490	0.000	1	126.3169	12.286	212	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:S-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC3)(S)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CC3)(S)	129.2785	0.129	2	129.2785	0.017	2	125.5095	4.862	10	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:S-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCS)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(S)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCS){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CH3)(S)	124.2375	1.038	6	124.2375	1.078	6	125.5095	4.862	10	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:S-1:	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCS)	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(S)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCS){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]C)(H)2{1|H<1>,2|C<3>}	C(N[5]C[5]2)(CH3)(S)	125.5565	0.477	2	125.5565	0.228	2	125.5095	4.862	10	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:Se-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSeC)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(Se)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSeC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CH3)(Se)	125.1065	0.252	2	125.1065	0.064	2	125.1065	0.064	2	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	Si[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]Si[5]HH)(C[5]C[5]CH)(CCO)	C[5](Si[5]C[5]CC)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]Si[5]HH)(C[5]C[5]CH)(CCO){2|C<4>,2|H<1>}	C[5](Si[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(CC3)(O)	125.5660	0.512	2	125.5660	0.262	2	125.5660	0.262	2	126.0423	12.386	247	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:N-2:	N[5](C[5]C[5]HH)2(CCN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(NC)	N[5](C[5]C[5]HH)2(CCN){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|O<2>,3|H<1>}	C(N[5]C[5]2)(CH3)(NC)	125.0050	0.000	1	125.0050	0.000	1	124.3210	0.936	2	124.2665	0.504	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:N-2:	N[5](C[5]C[5]HH)2(CCN)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(NC)	N[5](C[5]C[5]HH)2(CCN){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CH3)(NC)	123.6370	0.000	1	123.6370	0.000	1	124.3210	0.936	2	124.2665	0.504	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-2:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(OPd)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(CH3)(OPd)	124.2120	0.751	2	124.2120	0.564	2	124.2120	0.564	2	124.2665	0.504	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:C-3:	N[5](C[5]C[5]HH)2(CCC)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CCHH)(CCC)	N[5](C[5]C[5]HH)2(CCC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CCHH)(CCC)	124.9205	0.783	2	124.9205	0.613	2	124.6510	3.055	4	124.3482	2.657	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:C-3:	N[5](C[5]C[5]HH)2(CCC)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CN[5a]HH)(CCH)	N[5](C[5]C[5]HH)2(CCC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CN[5a]HH)(CCH)	124.3815	2.874	2	124.3815	8.262	2	124.6510	3.055	4	124.3482	2.657	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:N-3:	N[5](C[5]C[5]HH)2(CCN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CH3)(NHH)	N[5](C[5]C[5]HH)2(CCN){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(CH3)(NHH)	123.7425	1.737	2	123.7425	3.018	2	123.7425	3.018	2	124.3482	2.657	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:4:	P[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:C-4:	N[5](P[5]C[5,6]N[5]Rh)(C[5]C[5]HH)(CCC)	C[5](C[5]N[5]HH)(N[5]P[5]C)(H)2	C(N[5]C[5]P[5])(CH3)2	N[5](P[5]C[5,6]N[5]Rh)(C[5]C[5]HH)(CCC){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]P[5]C)(H)2{1|Rh<6>,1|C<3>,1|C<4>}	C(N[5]C[5]P[5])(CH3)2	119.7500	0.000	1	119.7500	0.000	1	119.7500	0.000	1	119.7500	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(CC[5x3,5x5,20x6]HH)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(CC[5x3,5x5,20x6]HH)(N[5]C[5]2)(O)	126.9850	0.000	1	126.9850	0.000	1	126.9850	0.000	1	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)2(CC[3]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[3]C[3]2C)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[3]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[3]C[3]2C)(N[5]C[5]2)(O)	123.8090	8.840	2	123.8090	78.150	2	123.9962	31.577	6	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)2(CC[3]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[3]C[3]2N)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[3]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[3]C[3]2N)(N[5]C[5]2)(O)	123.9285	7.253	2	123.9285	52.603	2	123.9962	31.577	6	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[3]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)2(CC[3]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[3]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	124.2510	5.189	2	124.2510	26.923	2	123.9962	31.577	6	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[4,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[4,6]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[4,6]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	128.9185	1.060	2	128.9185	1.124	2	126.1553	27.202	4	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[4,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)2(CC[4,6]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[4,6]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	123.3920	7.067	2	123.3920	49.940	2	126.1553	27.202	4	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)2(CC[5,6]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[5,6]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(N[5]C[5]2)(O)	123.7620	5.207	2	123.7620	27.114	2	123.7620	27.114	2	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5]C[5,6a]C[5]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5,6a]C[5]C)(N[5]C[5]2)(O)	127.8700	0.000	1	127.8700	0.000	1	125.6882	12.807	30	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5]C[5,6a]C[6a]C[5])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5,6a]C[6a]C[5])(N[5]C[5]2)(O)	128.8995	0.528	4	128.8995	0.279	4	125.6882	12.807	30	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]2H)(N[5]C[5]2)(O)	128.7560	0.000	1	128.7560	0.000	1	125.6882	12.807	30	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	124.5087	3.810	15	124.5469	13.575	16	125.6882	12.807	30	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	125.1200	0.000	1	124.5469	13.575	16	125.6882	12.807	30	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	128.4810	0.000	1	128.4810	0.000	1	125.6882	12.807	30	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	127.4464	0.603	5	127.4464	0.363	5	125.6882	12.807	30	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|N<3>,3|H<1>}	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	120.6050	0.000	1	120.6050	0.000	1	125.6882	12.807	30	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|O<2>,3|H<1>}	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	119.3540	0.000	1	119.3540	0.000	1	125.6882	12.807	30	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6]C[6,6a]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[6]C[6,6a]C[6]2)(N[5]C[5]2)(O)	129.7880	0.000	1	129.7880	0.000	1	124.5588	25.771	11	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)2(CC[6]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6]C[3,6]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[6]C[3,6]C[6]H)(N[5]C[5]2)(O)	124.1958	4.918	4	124.1958	24.188	4	124.5588	25.771	11	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)2(CC[6]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	124.0120	9.854	2	124.0120	97.106	2	124.5588	25.771	11	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)2(CC[6]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6]C[6,6a]C[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)2(CC[6]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(C[6]C[6,6a]C[6]H)(N[5]C[5]2)(O)	123.8880	4.388	4	123.8880	19.258	4	124.5588	25.771	11	125.2574	17.488	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:2:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:N[5]-3:O-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6]HO)(C[5]C[5]HH)(COO)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C)(OH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]HO)(C[5]C[5]HH)(COO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C)(OH)(H){1|C<3>,1|C<4>,1|N<3>,7|H<1>}	C(N[5]C[5]2)(OC)(O)	124.4550	0.000	1	124.4550	0.000	1	124.4550	0.000	1	121.8583	7.116	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:2:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CN)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(CN)(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	119.1250	0.000	1	119.1250	0.000	1	119.1250	0.000	1	121.8583	7.116	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:2:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:O-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]HO)(COO)	C[5](C[5]C[5]Br2)(N[5]C[5]C)(OH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(COO){2|Br<1>,2|H<1>}	C[5](C[5]C[5]Br2)(N[5]C[5]C)(OH)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	121.9950	0.000	1	121.9950	0.000	1	121.9950	0.000	1	121.8583	7.116	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:2:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:N-2:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HN)2(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NN)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HN)2(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(NN)(H){1|N<2>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.7305	3.297	2	123.7305	10.872	2	123.7305	10.872	2	123.3539	4.216	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:2:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:N-2:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NN)(H)	C(N[5]C[5]2)(NC[6a]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(NN)(H){4|H<1>}	C(N[5]C[5]2)(NC[6a]2)(O)	119.8760	0.000	1	119.8760	0.000	1	119.8760	0.000	1	123.3539	4.216	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:2:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:O-2:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(OC)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(OC)(H){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	124.0350	0.252	4	124.0350	0.064	4	124.0350	0.064	4	123.3539	4.216	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:2:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:O-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCO)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(OH)(H)	C(N[5]C[5,5]C[5])(CH3)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(OH)(H){2|C<3>,2|H<1>}	C(N[5]C[5,5]C[5])(CH3)(O)	122.2880	0.000	1	122.2880	0.000	1	124.2565	7.750	2	123.4916	14.606	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:2:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:O-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]HO)(CCO)	C[5](C[5]C[6a]O[5]C)(N[5]C[5,5]C)(OC)(H)	C(N[5]C[5,5]C[5])(CHHS)(O)	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]HO)(CCO){1|C<4>,2|H<1>,4|C<3>}	C[5](C[5]C[6a]O[5]C)(N[5]C[5,5]C)(OC)(H){1|C<4>,1|N<3>,2|C<3>}	C(N[5]C[5,5]C[5])(CHHS)(O)	126.2250	0.000	1	126.2250	0.000	1	124.2565	7.750	2	123.4916	14.606	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:2:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]CH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CC)(C[5]C[5]CH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC)(H){2|C<4>,2|H<1>}	C(N[5]C[5]2)(CCHH)(O)	117.6140	0.000	1	117.6140	0.000	1	119.0590	4.176	2	123.4916	14.606	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:2:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN)(H)	C(N[5]C[5]2)(CHHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN)(H){4|H<1>}	C(N[5]C[5]2)(CHHN)(O)	120.5040	0.000	1	120.5040	0.000	1	119.0590	4.176	2	123.4916	14.606	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:2:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:O[5]-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(CCO)	C[5](C[5]C[5]2Fe)(N[5]C[5]C)(O[5]C[5])(H)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]O[5]H)(C[5]C[5]CC)(CCO){1|Fe<10>,1|O<1>,2|C<4>}	C[5](C[5]C[5]2Fe)(N[5]C[5]C)(O[5]C[5])(H){1|O<1>,2|H<1>,4|C<4>}	C(N[5]C[5]2)(CC3)(O)	127.6350	0.027	2	127.6350	0.001	2	127.6350	0.001	2	123.4916	14.606	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:2:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:S-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]HS)(C[5]S[5]CC)(CCO)	C[5](C[5]S[5]CC)(N[5]C[5]C)(SC)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]HS)(C[5]S[5]CC)(CCO){2|C<4>}	C[5](C[5]S[5]CC)(N[5]C[5]C)(SC)(H){2|C<4>}	C(N[5]C[5]2)(CH3)(O)	122.5400	0.000	1	122.5400	0.000	1	122.5400	0.000	1	123.4916	14.606	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:2:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(OC)(H)	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(OC)(H){4|H<1>}	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	130.0010	0.000	1	130.0010	0.000	1	130.0010	0.000	1	127.7475	10.157	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:2:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[6]-4:N[5]-3:S[5]-2:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[6]S[5]H)(C[5]C[5]CH)(CC[6]O)	C[5](C[6]C[6,6]O[6]H)(N[5]C[5]C)(S[5]C[5])(H)	C(C[6]C[6,6]O[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[6]S[5]H)(C[5]C[5]CH)(CC[6]O){1|C<4>,1|O<2>,3|H<1>}	C[5](C[6]C[6,6]O[6]H)(N[5]C[5]C)(S[5]C[5])(H){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	C(C[6]C[6,6]O[6]H)(N[5]C[5]2)(O)	125.4940	0.000	1	125.4940	0.000	1	125.4940	0.000	1	127.7475	10.157	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:H-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CHO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CHO){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(H)(O)	120.2220	0.000	1	120.2220	0.000	1	120.2220	0.000	1	120.2220	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(COO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(COO){1|C<2>,1|C<3>,1|O<2>,4|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	120.5680	0.000	1	120.5680	0.000	1	121.0480	8.579	6	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(N[5]C[5,5]C[5])(OC)(O)	125.5610	0.000	1	121.8517	17.992	3	121.0480	8.579	6	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO){1|N<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C(N[5]C[5,5]C[5])(OC)(O)	122.7670	0.000	1	121.8517	17.992	3	121.0480	8.579	6	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO){2|H<1>,4|C<3>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|H<1>,1|N<3>,2|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	117.2270	0.000	1	121.8517	17.992	3	121.0480	8.579	6	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(COO)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(COO)(H){4|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	120.0825	1.696	2	120.0825	2.878	2	121.0480	8.579	6	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,6,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]CH)(COO)	C[5](C[5]C[5,3x6]HH)(N[5]C[5,6,6]C)(COO)(H)	C(N[5]C[5,6,6]C[5])(OC)(O)	N[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]CH)(COO){1|N<2>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5]C[5,3x6]HH)(N[5]C[5,6,6]C)(COO)(H){1|H<1>,1|N<2>,2|C<4>}	C(N[5]C[5,6,6]C[5])(OC)(O)	123.7370	0.000	1	123.7370	0.000	1	120.6903	7.934	3	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,6,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(COO)	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6,6]C)(COO)(H)	C(N[5]C[5,6,6]C[5])(OC)(O)	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(COO){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6,6]C)(COO)(H){2|C<4>,2|H<1>}	C(N[5]C[5,6,6]C[5])(OC)(O)	118.1810	0.000	1	119.1670	1.944	2	120.6903	7.934	3	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,6,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(COO)	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6,6]C)(COO)(H)	C(N[5]C[5,6,6]C[5])(OC)(O)	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(COO){2|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6,6]C)(COO)(H){2|C<4>,2|H<1>}	C(N[5]C[5,6,6]C[5])(OC)(O)	120.1530	0.000	1	119.1670	1.944	2	120.6903	7.934	3	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5,6]C[6a]H)(COO)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5,6]C)(H)	C(N[5]C[5,6]C[5])(OC[6a])(O)	N[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5,6]C[6a]H)(COO){1|Br<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5,6]C)(H){1|Br<1>,2|C<3>,2|C<4>,6|H<1>}	C(N[5]C[5,6]C[5])(OC[6a])(O)	119.0230	0.000	1	119.0230	0.000	1	119.0230	0.000	1	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(COO)	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(COO){2|C<3>,2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]C)(H){2|C<3>,2|C<4>,4|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	122.5755	0.175	2	122.5755	0.031	2	122.5755	0.031	2	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO){1|O<2>,2|C<3>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	123.0210	0.000	1	121.1925	6.687	2	121.1925	6.687	2	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){2|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	119.3640	0.000	1	121.1925	6.687	2	121.1925	6.687	2	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[3,5]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(COO)	C[5](C[3,5]C[3,5]O[3]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(COO){1|O<2>,2|C<3>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){2|C<3>,5|H<1>}	C(N[5]C[5]2)(OC)(O)	124.9360	0.000	1	124.9360	0.000	1	124.9360	0.000	1	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[3,5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(COO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(COO){1|C<4>,2|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(COO)(H){5|H<1>}	C(N[5]C[5]2)(OC)(O)	118.5630	0.000	1	118.5630	0.000	1	118.5630	0.000	1	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:B[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]B[5]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(B[5]O[5]2)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]B[5]C[5]H)(C[5]C[5]HH)(COO){2|O<2>,4|H<1>}	C[5](C[5]C[5]HH)(B[5]O[5]2)(N[5]C[5]C)(H){2|C<4>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	118.5470	0.000	1	118.5470	0.000	1	118.5470	0.000	1	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(C[5]N[5]2)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO){2|N<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]2)(N[5]C[5]C)(H){2|C<4>,2|O<1>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	125.1340	0.000	1	125.1340	0.000	1	125.1340	0.000	1	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:B-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]BH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(BOO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]BH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(BOO)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	124.0100	0.000	1	124.0100	0.000	1	124.0100	0.000	1	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]CH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]CH)(COO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	122.6945	0.894	2	122.6945	0.800	2	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]CH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]CH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	121.3630	0.000	1	121.3630	0.000	1	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|F<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	123.0077	0.771	3	123.5923	0.812	6	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){2|F<1>,2|H<1>}	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H){1|F<1>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	124.1770	0.640	3	123.5923	0.812	6	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	122.0540	0.000	1	122.0540	0.000	1	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCO)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	124.7730	0.000	1	124.7730	0.000	1	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	122.4204	2.300	21	122.4204	5.290	21	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	121.5730	1.711	3	121.5730	2.929	3	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	120.5202	1.967	5	120.5202	3.867	5	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	123.9056	2.503	8	124.1010	5.826	9	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	125.6640	0.000	1	124.1010	5.826	9	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	121.3500	0.000	1	121.3500	0.000	1	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H){2|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	119.6545	0.507	2	119.6545	0.257	2	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HP)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HP)(COO){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|P<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	118.5590	0.000	1	118.5590	0.000	1	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCH)(H){2|C<4>}	C(N[5]C[5]2)(OC)(O)	123.2040	3.623	2	123.2040	13.128	2	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCO)(H){2|C<4>}	C(N[5]C[5]2)(OC)(O)	124.2810	0.000	1	124.2810	0.000	1	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHN)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHN)(H){2|C<4>}	C(N[5]C[5]2)(OC)(O)	122.7070	0.000	1	122.7070	0.000	1	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]HH)(COO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]S[5]HH)(COO){1|O<1>,2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|O<1>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	118.2400	0.000	1	118.2400	0.000	1	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)2(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)2(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	125.5060	0.000	1	125.5060	0.000	1	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)2(COO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)2(COO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCH)(H){1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	124.1950	0.000	1	124.1950	0.000	1	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,1|H<1>}	C(N[5]C[5]2)(OC)(O)	121.1459	1.774	9	121.1459	3.147	9	122.3342	5.270	69	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:S[5]-4:C-3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]C[6a]H)(S[5]N[5,5]OO)(COO)	C[5](C[5,5]N[5,5]C[5]H)(C[6a]C[6a]2)(N[5]S[5]C)(H)	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5,5]C[6a]H)(S[5]N[5,5]OO)(COO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[6a]C[6a]2)(N[5]S[5]C)(H){2|C<3>,2|C<4>,2|O<1>,4|H<1>}	C(N[5]C[5]S[5])(OC)(O)	125.3070	0.000	1	125.3070	0.000	1	125.3070	0.000	1	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:S[5]-4:C-3:	C[5,5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]CH)(S[5]N[5,5]OO)(COO)	C[5](C[5,5]N[5,5]C[5]H)(N[5]S[5]C)(COO)(H)	C(N[5]C[5]S[5])(OC)(O)	N[5](C[5]C[5,5]CH)(S[5]N[5,5]OO)(COO){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(N[5]S[5]C)(COO)(H){2|C<4>,2|H<1>,2|O<1>}	C(N[5]C[5]S[5])(OC)(O)	125.2885	1.723	2	125.2885	2.969	2	125.2885	2.969	2	122.2313	5.887	91	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CC[6a]O)	C[5](C[5]C[5,5]HI)(C[6a]C[6a]2)(N[5]C[5,5]C)(H)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CC[6a]O){1|C<4>,1|I<1>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5]C[5,5]HI)(C[6a]C[6a]2)(N[5]C[5,5]C)(H){1|C<4>,3|C<3>,4|H<1>}	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	114.4700	0.000	1	114.4700	0.000	1	114.4700	0.000	1	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(CNO)(H)	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(CNO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)	126.3560	0.000	1	126.3560	0.000	1	126.3560	0.000	1	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CC[6a]O){1|O<2>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){1|H<1>,1|O<2>,2|C<4>}	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	126.3610	0.406	2	126.3610	0.165	2	124.3893	11.745	3	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]CH)(CC[6a]O){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){1|C<3>,1|H<1>,2|O<2>}	C(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)	120.4460	0.000	1	120.4460	0.000	1	124.3893	11.745	3	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5,6]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(CC[6a]O)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(CNO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(CC[6a]O){2|C<4>,2|H<1>}	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(CNO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	119.9350	0.000	1	119.9350	0.000	1	119.9350	0.000	1	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(C[5]N[5]2)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[6a]O){2|N<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]2)(N[5]C[5]C)(H){2|C<4>,2|O<1>,4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	120.3665	2.181	2	120.3665	4.759	2	120.3665	4.759	2	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){2|H<1>,4|C<3>}	C[5](C[5]C[5a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|O<2>,4|H<1>,5|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	116.0160	0.000	1	116.0160	0.000	1	116.0160	0.000	1	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(C[5a]C[5a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	C(C[5a]C[5a]2)(N[5]C[5]2)(O)	118.2060	0.000	1	118.2060	0.000	1	117.7973	0.200	3	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	117.8660	0.000	1	117.8660	0.000	1	117.7973	0.200	3	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	117.3200	0.000	1	117.3200	0.000	1	117.7973	0.200	3	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5,6]HH)(N[5]C[5]C)(CNO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(CC[6a]O){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5]C)(CNO)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	127.7780	0.000	1	127.7780	0.000	1	120.9174	9.027	59	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	124.0540	0.000	1	121.0621	7.859	43	120.9174	9.027	59	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.6757	2.797	6	121.0621	7.859	43	120.9174	9.027	59	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	120.5434	2.571	36	121.0621	7.859	43	120.9174	9.027	59	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)	120.3255	0.043	2	120.3255	0.002	2	120.9174	9.027	59	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	117.4580	0.000	1	117.9490	0.323	6	120.9174	9.027	59	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	118.0472	0.576	5	117.9490	0.323	6	120.9174	9.027	59	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)2(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)2(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.4620	0.000	1	123.4620	0.000	1	120.9174	9.027	59	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	116.8680	0.000	1	116.8680	0.000	1	120.9174	9.027	59	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	117.9380	0.000	1	122.4943	15.721	3	120.9174	9.027	59	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	124.7725	0.549	2	122.4943	15.721	3	120.9174	9.027	59	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){2|H<1>,4|C<3>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	125.7910	0.000	1	122.2610	24.922	2	120.9174	9.027	59	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){3|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	118.7310	0.000	1	122.2610	24.922	2	120.9174	9.027	59	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:S-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(S)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]S){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(S)	123.9120	0.000	1	123.9120	0.000	1	123.9120	0.000	1	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)(H)	C(N[5]C[5]2)(CC[6a]C)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)(H){4|H<1>}	C(N[5]C[5]2)(CC[6a]C)(H)	124.4680	0.365	3	124.4680	0.134	3	124.4680	0.134	3	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	C(N[5]C[5]2)(CCH)(O)	121.4610	0.000	1	121.4610	0.000	1	119.8223	2.023	3	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CCN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(N[5]C[5]2)(CCN)(O)	119.0030	0.133	2	119.0030	0.018	2	119.8223	2.023	3	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(NC[6]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	C(N[5]C[5]2)(NC[6]H)(O)	121.2050	0.000	1	121.2050	0.000	1	120.3825	1.353	2	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(NHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(N[5]C[5]2)(NHH)(O)	119.5600	0.000	1	119.5600	0.000	1	120.3825	1.353	2	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:N-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NCH)(H)	C(N[5]C[5]2)(CCH)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(NCH)(H){4|H<1>}	C(N[5]C[5]2)(CCH)(O)	126.7370	0.000	1	126.7370	0.000	1	126.7370	0.000	1	121.0183	10.050	81	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:N-3:N-3:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(NHH)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNN){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	C(N[5]C[5]2)(NHH)2	123.4260	0.000	1	123.4260	0.000	1	123.4260	0.000	1	123.4260	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5,5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]CH)(CCO)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]C)(COO)(H)	C(N[5]C[5,5,6]C[5])(CF3)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]CH)(CCO){2|C<3>,3|C<4>,4|H<1>}	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]C)(COO)(H){1|C<3>,1|N<3>,2|C<4>}	C(N[5]C[5,5,6]C[5])(CF3)(O)	127.8850	0.000	1	127.8850	0.000	1	127.8850	0.000	1	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	C(N[5]C[5,5]C[5])(CCHN)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|H<1>,2|N<3>}	C(N[5]C[5,5]C[5])(CCHN)(O)	120.9425	2.985	2	120.9425	8.908	2	123.1517	19.095	3	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	C(N[5]C[5,5]C[5])(CF3)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(N[5]C[5,5]C[5])(CF3)(O)	127.5700	0.000	1	127.5700	0.000	1	123.1517	19.095	3	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	C(N[5]C[5,6]C[5])(CCHN)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){2|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(CCHN)(O)	118.6573	0.751	4	118.6573	0.564	4	118.8907	0.612	6	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	C(N[5]C[5,6]C[5])(CH3)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){2|C<4>,2|H<1>}	C(N[5]C[5,6]C[5])(CH3)(O)	119.3575	0.844	2	119.3575	0.712	2	118.8907	0.612	6	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[3,5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(CCO)	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(CCO){1|O<2>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]C)(COO)(H){3|H<1>}	C(N[5]C[5]2)(CH3)(O)	118.8030	0.000	1	118.8030	0.000	1	118.8030	0.000	1	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(CCO)	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CClHH)(O)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(CCO){2|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C(N[5]C[5]2)(CClHH)(O)	125.8470	0.000	1	125.8470	0.000	1	125.8470	0.000	1	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]2)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CC[6a]HH)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]2)(N[5]C[5]C)(H){1|C<4>,1|N<3>,7|H<1>}	C(N[5]C[5]2)(CC[6a]HH)(O)	121.0090	0.000	1	121.0090	0.000	1	121.0090	0.000	1	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	119.2590	0.000	1	119.2590	0.000	1	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){2|F<1>,2|H<1>}	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H){1|F<1>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	119.2640	0.000	1	119.2640	0.000	1	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	C(N[5]C[5]2)(CC3)(O)	118.0299	0.654	9	118.0299	0.428	9	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(CCCN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	C(N[5]C[5]2)(CCCN)(O)	118.1715	0.595	2	118.1715	0.354	2	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	C(N[5]C[5]2)(CCHH)(O)	125.0890	0.662	3	125.0890	0.438	3	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	120.6055	0.585	2	120.7276	7.245	79	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	C(N[5]C[5]2)(CCHN)(O)	120.7308	2.726	77	120.7276	7.245	79	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	C(N[5]C[5]2)(CCHO)(O)	123.9470	7.599	2	123.9470	57.738	2	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	C(N[5]C[5]2)(CF3)(O)	119.7020	0.983	2	119.7020	0.966	2	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	C(N[5]C[5]2)(CH3)(O)	120.4750	0.191	2	120.4750	0.036	2	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(CHHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	C(N[5]C[5]2)(CHHN)(O)	120.1820	0.540	3	120.1820	0.291	3	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H){4|H<1>}	C(N[5]C[5]2)(CC3)(O)	118.1747	0.936	3	118.1747	0.876	3	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H){4|H<1>}	C(N[5]C[5]2)(CCHN)(O)	120.0828	0.558	8	120.0828	0.312	8	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H)	C(N[5]C[5]2)(CHHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H){4|H<1>}	C(N[5]C[5]2)(CHHN)(O)	119.0250	0.000	1	119.0250	0.000	1	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CBrCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(N[5]C[5]2)(CBrCH)(O)	117.7840	0.000	1	117.7840	0.000	1	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CCCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(N[5]C[5]2)(CCCH)(O)	119.8592	1.130	5	119.8592	1.277	5	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CCCN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	C(N[5]C[5]2)(CCCN)(O)	117.8150	0.000	1	117.8150	0.000	1	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	126.4690	0.000	1	120.1725	18.581	4	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(N[5]C[5]2)(CCHN)(O)	118.0737	1.200	3	120.1725	18.581	4	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(N[5]C[5]2)(CCHO)(O)	127.3970	0.000	1	127.3970	0.000	1	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CC[6a]3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(N[5]C[5]2)(CC[6a]3)(O)	117.7956	0.374	5	117.7956	0.140	5	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	120.1660	0.000	1	120.5645	4.777	20	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|N<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|N<2>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	123.5985	5.508	2	120.5645	4.777	20	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	120.2650	1.626	16	120.5645	4.777	20	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(N[5]C[5]2)(CH3)(O)	119.6860	0.000	1	120.5645	4.777	20	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CHHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(N[5]C[5]2)(CHHN)(O)	123.4055	5.078	2	123.4055	25.783	2	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	C(N[5]C[5]2)(CF3)(O)	118.5505	1.037	2	118.5505	1.076	2	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H){4|H<1>}	C(N[5]C[5]2)(CH3)(O)	120.9790	0.000	1	120.9790	0.000	1	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H){2|C<3>,4|H<1>}	C(N[5]C[5]2)(CC3)(O)	118.1127	0.403	6	118.1127	0.162	6	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	C(N[5]C[5]2)(CCHN)(O)	129.1080	0.000	1	129.1080	0.000	1	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	C(N[5]C[5]2)(CCHN)(O)	117.2135	0.431	4	117.2135	0.186	4	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	C(N[5]C[5]2)(CCHO)(O)	118.5850	0.000	1	118.5850	0.000	1	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CC[5]HO)(O)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	C(N[5]C[5]2)(CC[5]HO)(O)	117.2510	0.000	1	117.2510	0.000	1	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]HH)(CCO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(CCHO)(O)	N[5](C[5]C[5]CH)(C[5]S[5]HH)(CCO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(CNO)(H){2|H<1>}	C(N[5]C[5]2)(CCHO)(O)	118.9030	0.294	2	118.9030	0.087	2	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	118.8335	3.615	2	118.8335	13.071	2	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	122.9387	4.380	4	122.1074	17.845	5	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	118.7820	0.000	1	122.1074	17.845	5	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C(N[5]C[5]2)(CC3)(O)	115.2480	0.037	2	115.2480	0.001	2	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|N<3>,2|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	C(N[5]C[5]2)(CH3)(O)	118.5970	1.537	2	118.5970	2.363	2	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]Si[5]HH)(C[5]C[5]CH)(CCO)	C[5](C[5]Si[5]HH)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]Si[5]HH)(C[5]C[5]CH)(CCO){2|C<4>,2|H<1>}	C[5](C[5]Si[5]HH)(N[5]C[5]C)(CNO)(H){2|C<4>,2|H<1>}	C(N[5]C[5]2)(CC3)(O)	116.4330	1.950	2	116.4330	3.803	2	120.1617	7.972	186	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:S-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CC3)(S)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(N[5]C[5]2)(CC3)(S)	120.1305	0.158	2	120.1305	0.025	2	122.8180	4.202	8	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:S-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CH3)(S)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCS){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	C(N[5]C[5]2)(CH3)(S)	123.7138	1.423	6	123.7138	2.025	6	122.8180	4.202	8	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:Se-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSeC)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(CH3)(Se)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSeC){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(N[5]C[5]2)(CH3)(Se)	123.3200	0.052	2	123.3200	0.003	2	123.3200	0.003	2	120.3617	8.387	209	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CC[5]O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCH)(H)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CC[5]O){2|C<3>,2|H<1>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCH)(H){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	130.4600	0.000	1	130.4600	0.000	1	130.4600	0.000	1	121.4046	12.880	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(CC[5x3,5x5,20x6]HH)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(CC[5x3,5x5,20x6]HH)(N[5]C[5]2)(O)	119.9650	0.000	1	119.9650	0.000	1	119.9650	0.000	1	121.4046	12.880	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[4,6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[4,6]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[4,6]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(C[4,6]C[6,6a]C[4,6]C[4])(N[5]C[5]2)(O)	118.4930	0.742	2	118.4930	0.551	2	118.4930	0.551	2	121.4046	12.880	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CC[5]O)	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(COO)(H)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CC[5]O){2|C<3>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	117.1050	0.000	1	117.1050	0.000	1	121.3459	9.831	23	121.4046	12.880	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	120.5468	0.354	4	122.3042	10.685	16	121.3459	9.831	23	121.4046	12.880	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	122.8900	3.611	12	122.3042	10.685	16	121.3459	9.831	23	121.4046	12.880	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(C[5]C[5]2H)(N[5]C[5]2)(O)	120.2890	0.000	1	120.2890	0.000	1	121.3459	9.831	23	121.4046	12.880	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	119.1170	0.000	1	119.5812	0.299	4	121.3459	9.831	23	121.4046	12.880	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	119.7360	0.552	3	119.5812	0.299	4	121.3459	9.831	23	121.4046	12.880	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(C[5]C[5]2H)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[5]O){3|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){2|C<3>,2|H<1>}	C(C[5]C[5]2H)(N[5]C[5]2)(O)	118.3700	0.000	1	118.3700	0.000	1	121.3459	9.831	23	121.4046	12.880	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(C[6]C[6,6a]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	C(C[6]C[6,6a]C[6]2)(N[5]C[5]2)(O)	118.4160	0.000	1	118.4160	0.000	1	118.2170	0.079	2	121.4046	12.880	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6]-4:N[5]-3:O-1:	N[5](C[5]C[6]S[5]H)(C[5]C[5]CH)(CC[6]O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	C(C[6]C[6,6]O[6]H)(N[5]C[5]2)(O)	N[5](C[5]C[6]S[5]H)(C[5]C[5]CH)(CC[6]O){1|C<4>,1|O<2>,3|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	C(C[6]C[6,6]O[6]H)(N[5]C[5]2)(O)	118.0180	0.000	1	118.0180	0.000	1	118.2170	0.079	2	121.4046	12.880	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:N-3:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NCH)(H)	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(NCH)(H){4|H<1>}	C(C[5]C[5,6]C[5]H)(N[5]C[5]2)(O)	127.3360	0.000	1	127.3360	0.000	1	127.3360	0.000	1	121.4046	12.880	30	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:2:	3:1:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:O-2:	N[5]-3:H-1:O-1:	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CO)(CHO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(OH)	C(N[5]C[5,5]C[5])(H)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CO)(CHO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(OH){4|C<3>}	C(N[5]C[5,5]C[5])(H)(O)	126.1650	0.000	1	126.1650	0.000	1	126.1650	0.000	1	126.1650	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:3:	3:1:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:C-3:	N[5]-3:H-1:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CHO)	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)2	C(N[5]C[5]2)(H)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CHO){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(H)(O)	122.0790	0.000	1	122.0790	0.000	1	122.0790	0.000	1	122.0790	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:3:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:C-3:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	126.6090	0.000	1	126.6090	0.000	1	126.6090	0.000	1	126.6090	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:3:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:C-3:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CCN)(CNO)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CCN)(CNO){2|C<3>,4|H<1>}	C(N[5]C[5]2)(CH3)(O)	120.3010	0.000	1	120.3010	0.000	1	120.3010	0.000	1	120.3010	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]CH)(COO)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5]C)(CHHO)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]CH)(COO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5]C)(CHHO)(H){1|C<3>,1|H<1>,2|C<4>}	C(N[5]C[5,5]C[5])(OC)(O)	121.1540	0.000	1	121.1540	0.000	1	121.1540	0.000	1	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CCCH)(H){2|C<3>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	126.8070	0.000	1	126.8070	0.000	1	125.7280	1.595	3	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]CH)2(COO)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CCHO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]CH)2(COO){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	126.0380	0.000	1	126.0380	0.000	1	125.7280	1.595	3	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]CH)2(COO)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CHHN)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]CH)2(COO){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CHHN)(H){1|O<2>,2|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	124.3390	0.000	1	124.3390	0.000	1	125.7280	1.595	3	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(COO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	126.1810	0.000	1	126.1810	0.000	1	126.1810	0.000	1	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CBHH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CBHH)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	122.0110	0.000	1	122.0110	0.000	1	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|O<2>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	126.2940	0.000	1	125.7985	0.491	2	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	125.3030	0.000	1	125.7985	0.491	2	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	119.8040	0.000	1	119.8040	0.000	1	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HO)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	120.1640	0.000	1	120.1640	0.000	1	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	125.0680	0.429	2	125.0680	0.184	2	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHP)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHP)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	121.2900	0.000	1	121.2900	0.000	1	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(H){1|O<2>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	120.5260	0.000	1	120.5260	0.000	1	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H){2|C<4>}	C(N[5]C[5]2)(OC)(O)	125.1400	0.000	1	125.1400	0.000	1	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C[5](C[5]O[5]CH)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(CH3)(H){2|C<4>}	C(N[5]C[5]2)(OC)(O)	125.1680	0.000	1	125.1680	0.000	1	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCO)(H){2|C<4>}	C(N[5]C[5]2)(OC)(O)	120.2700	0.000	1	120.2700	0.000	1	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H){2|C<4>}	C(N[5]C[5]2)(OC)(O)	122.0447	2.449	4	122.0447	5.995	4	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[5]HO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[5]HO)(H){2|C<4>}	C(N[5]C[5]2)(OC)(O)	123.3129	2.222	7	123.3129	4.939	7	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6]HH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6]HH)(H){2|C<4>}	C(N[5]C[5]2)(OC)(O)	119.5230	0.000	1	119.5230	0.000	1	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6]HO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6]HO)(H){2|C<4>}	C(N[5]C[5]2)(OC)(O)	121.0860	0.000	1	121.0860	0.000	1	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]2O)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]2O)(H){2|C<4>}	C(N[5]C[5]2)(OC)(O)	120.2270	0.000	1	120.2270	0.000	1	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHNP)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHNP)(H){2|C<4>}	C(N[5]C[5]2)(OC)(O)	119.7220	0.000	1	119.7220	0.000	1	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(COO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|H<1>}	C(N[5]C[5]2)(OC)(O)	120.7955	1.107	2	120.7955	1.225	2	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]S[5]HH)(COO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CC[5a]HN)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]S[5]HH)(COO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(CC[5a]HN)(H){2|H<1>}	C(N[5]C[5]2)(OC)(O)	125.8960	0.000	1	125.8960	0.000	1	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)2(COO)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)2(COO){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	122.3495	2.065	2	122.3495	4.266	2	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)2(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)2(COO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	121.1330	0.000	1	121.3150	0.066	2	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)2(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)2(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	121.4970	0.000	1	121.3150	0.066	2	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)2(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)2(COO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H){1|C<3>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	122.0050	0.000	1	122.0270	2.166	4	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)2(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)2(COO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H){1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	122.0343	1.803	3	122.0270	2.166	4	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)2(COO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)2(COO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H){1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	124.6275	0.388	2	124.6275	0.151	2	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)2(COO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)2(COO){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H){2|C<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	123.5975	0.032	2	124.0128	0.231	4	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)2(COO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)2(COO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	124.4280	0.035	2	124.0128	0.231	4	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CCHS)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(CCHS)(H){1|C<3>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	121.5100	0.000	1	121.5100	0.000	1	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(CH3)(H){1|C<3>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	122.0350	0.000	1	122.0350	0.000	1	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[5]HO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[5]HO)(H){1|C<3>,1|H<1>}	C(N[5]C[5]2)(OC)(O)	121.8260	0.000	1	121.8260	0.000	1	122.5880	4.420	47	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:S-2:S-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSS)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C(N[5]C[5]2)(SC)(S)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSS){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){4|H<1>}	C(N[5]C[5]2)(SC)(S)	123.3370	0.000	1	123.3370	0.000	1	123.3370	0.000	1	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:P-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HP)(COO)	C[5](C[5]C[5]CH)(N[5]C[5]C)(PO3)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HP)(COO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(PO3)(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	125.7430	0.000	1	125.7430	0.000	1	125.7430	0.000	1	122.8747	4.851	54	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:C-4:H-1:	C[6]-3:N[5]-3:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[6]O)	C[5](C[5,5]C[5]3)(N[5]C[5]C)(CH3)(H)	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[6]O){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5]3)(N[5]C[5]C)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,6|H<1>}	C(C[6]C[6]N[6])(N[5]C[5]2)(O)	120.5750	0.000	1	120.5750	0.000	1	120.5750	0.000	1	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]2O)(H)	C(C[5a]N[5a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]2O)(H){4|H<1>}	C(C[5a]N[5a]2)(N[5]C[5]2)(O)	128.9450	0.000	1	128.9450	0.000	1	128.9450	0.000	1	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){4|H<1>}	C(C[6]C[6]2)(N[5]C[5]2)(O)	119.6415	2.978	2	119.6415	8.866	2	119.6415	8.866	2	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCS)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCS)(H){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	121.1270	0.000	1	121.1270	0.000	1	121.3429	9.139	10	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	119.1050	0.000	1	119.1985	0.017	2	121.3429	9.139	10	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H){2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	119.2920	0.000	1	119.1985	0.017	2	121.3429	9.139	10	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	120.4123	2.580	3	120.4123	6.658	3	121.3429	9.139	10	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CC[6a]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){2|C<4>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	126.4100	0.000	1	126.4100	0.000	1	121.3429	9.139	10	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)2(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC3)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)2(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC3)(H){1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	119.1990	0.000	1	119.1990	0.000	1	121.3429	9.139	10	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)2(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)2(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	120.5930	0.000	1	120.5930	0.000	1	121.3429	9.139	10	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)2(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)2(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	126.4660	0.000	1	126.4660	0.000	1	121.3429	9.139	10	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]2O)(H)	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]2O)(H){4|H<1>}	C(N[5]C[5]2)(CCH)(H)	122.3440	0.000	1	122.3440	0.000	1	123.3555	0.715	4	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]3)(H)	C(N[5]C[5]2)(CC[6a]H)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]3)(H){4|H<1>}	C(N[5]C[5]2)(CC[6a]H)(H)	124.4000	0.000	1	124.4000	0.000	1	123.3555	0.715	4	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CF3)(H)	C(N[5]C[5]2)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CF3)(H){4|H<1>}	C(N[5]C[5]2)(CCH)(H)	123.3390	0.171	2	123.3390	0.029	2	123.3555	0.715	4	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHN)(H)	C(N[5]C[5]2)(NCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHN)(H){4|H<1>}	C(N[5]C[5]2)(NCH)(O)	121.8255	1.266	2	121.8255	1.604	2	123.1197	5.827	3	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C(N[5]C[5]2)(NHS)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){2|C<4>,2|H<1>}	C(N[5]C[5]2)(NHS)(O)	125.7080	0.000	1	125.7080	0.000	1	123.1197	5.827	3	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:N-3:Se-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSeN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(NC[6]H)(Se)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSeN){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H){4|H<1>}	C(N[5]C[5]2)(NC[6]H)(Se)	124.9010	0.000	1	124.9010	0.000	1	124.9010	0.000	1	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:Si-4:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]SiH)(C[5]C[5]HH)(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(SiC[6a]3)(H)	C(N[5]C[5]2)(CC[6a]H)(H)	N[5](C[5]C[5]SiH)(C[5]C[5]HH)(CCH){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(SiC[6a]3)(H){4|H<1>}	C(N[5]C[5]2)(CC[6a]H)(H)	124.3260	0.000	1	124.3260	0.000	1	124.3260	0.000	1	122.3583	8.755	23	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCC)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(CCH)(COO)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCC){2|C<3>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(CCH)(COO)	122.2650	0.000	1	122.2650	0.000	1	122.1753	0.028	4	122.1753	0.028	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCC)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CCH)(COO)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCC){2|C<3>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(CCH)(COO)	121.9890	0.000	1	121.9890	0.000	1	122.1753	0.028	4	122.1753	0.028	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:C-3:	N[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCC)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(CCH)(COO)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCC){2|C<3>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(N[5]C[5]2)(CCH)(COO)	122.2235	0.190	2	122.2235	0.036	2	122.1753	0.028	4	122.1753	0.028	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[3x5,6]-4:N[5]-3:P-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[3x5,6]HP)(C[5]C[5,5,6]HH)(CCO)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(PO3)(H)	C(N[5]C[5]2)(CCl3)(O)	N[5](C[5]C[3x5,6]HP)(C[5]C[5,5,6]HH)(CCO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(PO3)(H){1|C<3>,2|C<4>,4|H<1>}	C(N[5]C[5]2)(CCl3)(O)	118.8615	0.182	2	118.8615	0.033	2	118.8615	0.033	2	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(H){4|H<1>}	C(N[5]C[5]2)(CCHH)(O)	120.0080	0.000	1	120.0080	0.000	1	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]CC)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]CC)(H){4|H<1>}	C(N[5]C[5]2)(CH3)(O)	127.4260	0.000	1	127.4260	0.000	1	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHN)(H)	C(N[5]C[5]2)(CC3)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHN)(H){4|H<1>}	C(N[5]C[5]2)(CC3)(O)	118.8320	0.000	1	118.8320	0.000	1	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){4|H<1>}	C(N[5]C[5]2)(CCHH)(O)	129.2175	0.431	2	129.2175	0.185	2	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHS)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHS)(H){4|H<1>}	C(N[5]C[5]2)(CCHN)(O)	127.0435	0.132	2	127.0435	0.017	2	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCCH)(H){2|C<4>,2|H<1>}	C(N[5]C[5]2)(CCHH)(O)	126.4190	0.000	1	126.5425	0.031	2	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCCH)(H){4|H<1>}	C(N[5]C[5]2)(CCHH)(O)	126.6660	0.000	1	126.5425	0.031	2	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CCO)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CCO){2|C<4>}	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]HH)(H){2|C<4>}	C(N[5]C[5]2)(CCHH)(O)	127.9640	0.000	2	127.9640	0.000	2	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CCO)	C[5](C[5]O[5]CH)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(CCO){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(CH3)(H){2|C<4>}	C(N[5]C[5]2)(CH3)(O)	125.9150	0.000	1	125.9150	0.000	1	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	119.9140	0.175	2	119.9140	0.031	2	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)2(CCO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5]2)(CCHH)(O)	120.4340	0.000	1	120.4340	0.000	1	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	124.4290	0.000	1	124.4290	0.000	1	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHI)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[5]CH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHI)(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CCHN)(O)	131.2190	0.000	1	131.2190	0.000	1	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	127.7510	0.000	1	127.7510	0.000	1	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)2(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CH)2(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CH3)(O)	126.5065	0.333	2	126.5065	0.111	2	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CH)2(CCO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CH)2(CCO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H){1|C<4>,3|H<1>}	C(N[5]C[5]2)(CCHH)(O)	125.6160	0.000	1	125.6160	0.000	1	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CC[5]CH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(CC[5]CH)(O)	126.9720	0.389	2	126.9720	0.151	2	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(CCHN)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(CCHN)(O)	123.2150	0.000	1	123.2150	0.000	1	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(CC[5]HH)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(CC[5]HH)(O)	127.3880	0.516	2	127.3880	0.266	2	125.6900	10.832	26	125.2023	13.238	28	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:4:2:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-2:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CPdHH)(H)	C(N[5]C[5]2)(CH3)(OPd)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CPdHH)(H){2|C<4>,2|H<1>}	C(N[5]C[5]2)(CH3)(OPd)	123.6720	1.539	2	123.6720	2.367	2	123.6720	2.367	2	123.6720	2.367	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]2O)(H)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]2O)(H){4|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	119.9090	0.000	1	119.9090	0.000	1	119.7414	0.313	7	119.7414	0.313	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C(C[5]C[5,6a]C[5]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){4|H<1>}	C(C[5]C[5,6a]C[5]C)(N[5]C[5]2)(O)	119.8450	0.000	1	119.8450	0.000	1	119.7414	0.313	7	119.7414	0.313	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C(C[5]C[5,6a]C[6a]C[5])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){4|H<1>}	C(C[5]C[5,6a]C[6a]C[5])(N[5]C[5]2)(O)	119.8915	0.575	4	119.8915	0.331	4	119.7414	0.313	7	119.7414	0.313	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H)	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHO)(H){4|H<1>}	C(C[5]C[5]O[5]C)(N[5]C[5]2)(O)	118.8700	0.000	1	118.8700	0.000	1	119.7414	0.313	7	119.7414	0.313	7	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:3:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:C-3:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]CH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5]HO)(COO)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]CH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5]HO)(COO){1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	124.9400	0.000	1	124.9400	0.000	1	125.3703	0.172	3	125.3703	0.172	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:3:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:C-3:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	125.5855	0.258	2	125.5855	0.067	2	125.3703	0.172	3	125.3703	0.172	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:3:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:C-4:C-3:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CC[6a]O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CC[6a]O){1|H<1>,2|C<3>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(COO){2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	120.0980	0.000	1	120.0980	0.000	1	120.0980	0.000	1	120.0980	0.000	1	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:3:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:C-4:C-3:	N[5]-3:C-3:C-3:	N[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCC)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO)	C(N[5]C[5]2)(CCH)(COO)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCC){2|C<3>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C(N[5]C[5]2)(CCH)(COO)	122.7930	0.635	4	122.7930	0.404	4	122.9495	0.352	6	122.9495	0.352	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:3:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:C-4:C-3:	N[5]-3:C-3:C-3:	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CCC)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO)	C(N[5]C[5]2)(CCH)(COO)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CCC){2|C<3>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C(N[5]C[5]2)(CCH)(COO)	122.9060	0.000	1	122.9060	0.000	1	122.9495	0.352	6	122.9495	0.352	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:3:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:C-4:C-3:	N[5]-3:C-3:C-3:	N[5](C[5]C[5,5]CC)(C[5]C[5]HH)(CCC)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO)	C(N[5]C[5]2)(CCH)(COO)	N[5](C[5]C[5,5]CC)(C[5]C[5]HH)(CCC){1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C(N[5]C[5]2)(CCH)(COO)	123.6190	0.000	1	123.6190	0.000	1	122.9495	0.352	6	122.9495	0.352	6	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:3:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:N[5]-3:C-4:C-3:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(CCO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO)	C(N[5]C[5]2)(CClHH)(O)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(CCO){2|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(N[5]C[5]2)(CClHH)(O)	118.6890	0.000	1	118.6890	0.000	1	118.6890	0.000	1	119.8365	2.634	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:3:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:C-3:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(COO)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(COO){4|H<1>}	C(N[5]C[5]2)(CH3)(O)	120.9840	0.000	1	120.9840	0.000	1	120.9840	0.000	1	119.8365	2.634	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:4:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	123.0560	0.000	1	123.0560	0.000	1	122.1730	1.559	2	124.4113	15.810	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:4:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]CC)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(COO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2{2|C<4>}	C(N[5]C[5]2)(OC)(O)	121.2900	0.000	1	121.2900	0.000	1	122.1730	1.559	2	124.4113	15.810	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:4:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:S-2:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]CC)(COS)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2	C(N[5]C[5]2)(SC)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CC)(COS){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2{2|C<4>}	C(N[5]C[5]2)(SC)(O)	128.8880	0.000	1	128.8880	0.000	1	128.8880	0.000	1	124.4113	15.810	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[3,5,5]-4:N[5]-3:C-4:C-4:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[3,5,5]CC)(C[5]C[5,5]HH)(CC[6a]O)	C[5](C[3,5,5]C[3,5]C[5,5]C[3])(N[5]C[5]C)(CH3)2	C(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)	N[5](C[5]C[3,5,5]CC)(C[5]C[5,5]HH)(CC[6a]O){1|H<1>,3|C<4>}	C[5](C[3,5,5]C[3,5]C[5,5]C[3])(N[5]C[5]C)(CH3)2{2|C<4>,6|H<1>}	C(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)	124.4220	0.000	1	124.4220	0.000	1	124.4220	0.000	1	125.6755	3.143	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:4:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:C-4:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]CH)(CC[6a]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(CH3)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CH)(CC[6a]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(CH3){1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	126.9290	0.000	1	126.9290	0.000	1	126.9290	0.000	1	125.6755	3.143	2	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:4:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]CH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCHO)	C(N[5]C[5]2)(CCHH)(O)	N[5](C[5]C[5]CC)(C[5]C[5]CH)(CCO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCHO){1|C<2>,3|H<1>}	C(N[5]C[5]2)(CCHH)(O)	129.3870	0.000	1	129.3870	0.000	1	125.6230	10.653	3	125.6230	10.653	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:4:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]CH)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2	C(N[5]C[5]2)(CCCO)(O)	N[5](C[5]C[5]CC)(C[5]O[5]CH)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)2{1|C<3>,1|H<1>}	C(N[5]C[5]2)(CCCO)(O)	123.5770	0.000	1	123.5770	0.000	1	125.6230	10.653	3	125.6230	10.653	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:4:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHHO)2	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(CCO){2|C<3>,2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHHO)2{1|C<3>,1|H<1>}	C(N[5]C[5]2)(CH3)(O)	123.9050	0.000	1	123.9050	0.000	1	125.6230	10.653	3	125.6230	10.653	3	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[3]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[3]C[5]H)(C[5]O[5]CC)(COO)	C[5](C[3]C[3]O[3]H)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[3]C[5]H)(C[5]O[5]CC)(COO){1|C<4>,1|O<2>,3|H<1>}	C[5](C[3]C[3]O[3]H)(C[5]O[5]HH)(N[5]C[5]C)(H){4|C<4>}	C(N[5]C[5]2)(OC)(O)	123.9440	0.000	1	123.9440	0.000	1	123.9440	0.000	1	122.6647	6.467	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]C[5]H)(C[5]C[5,5]HH)(COO)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,5]C[5]H)(C[5]C[5,5]HH)(COO){1|C<4>,3|H<1>,3|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(N[5]C[5]C)(H){2|C<4>,2|O<2>,5|H<1>}	C(N[5]C[5]2)(OC)(O)	121.8550	0.000	1	121.8550	0.000	1	121.8550	0.000	1	122.6647	6.467	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5,6]C[5,6]C[6]O[5])(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]O[5])(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<4>,3|C<3>,6|H<1>}	C(N[5]C[5]2)(OC)(O)	120.7020	0.964	2	120.7020	0.930	2	120.7020	0.930	2	122.6647	6.467	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C[5](C[5]O[5]HH)(CC[5,6]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C[5](C[5]O[5]HH)(CC[5,6]HH)(N[5]C[5]C)(H){2|C<4>}	C(N[5]C[5]2)(OC)(O)	126.5390	0.000	1	126.5390	0.000	1	126.5390	0.000	1	122.6647	6.467	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]CH)(COO)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]CH)(COO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	121.2760	0.003	2	121.2760	0.000	2	122.0263	6.558	12	122.6647	6.467	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO){1|C<4>,1|N<3>,5|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(N[5]C[5]C)(H){1|O<2>,2|C<3>,6|H<1>}	C(N[5]C[5]2)(OC)(O)	123.9188	2.663	4	123.9188	7.091	4	122.0263	6.558	12	122.6647	6.467	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<4>,2|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	120.6990	0.000	1	121.0345	0.225	2	122.0263	6.558	12	122.6647	6.467	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H){2|C<3>,5|H<1>}	C(N[5]C[5]2)(OC)(O)	121.3700	0.000	1	121.0345	0.225	2	122.0263	6.558	12	122.6647	6.467	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(COO){1|C<3>,1|O<2>,5|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]C)(H){2|C<3>,5|H<1>}	C(N[5]C[5]2)(OC)(O)	121.1400	0.000	1	121.1400	0.000	1	122.0263	6.558	12	122.6647	6.467	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]O[5]CC)(COO)	C[5](C[5]C[5]O[5]H)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]O[5]CC)(COO){1|C<3>,1|O<2>,3|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]O[5]HH)(N[5]C[5]C)(H){2|C<3>,3|C<4>}	C(N[5]C[5]2)(OC)(O)	125.2040	0.000	1	122.5215	14.392	2	122.0263	6.558	12	122.6647	6.467	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]O[5]CC)(COO)	C[5](C[5]C[5]O[5]H)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]O[5]CC)(COO){1|C<4>,1|O<2>,3|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]O[5]HH)(N[5]C[5]C)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C(N[5]C[5]2)(OC)(O)	119.8390	0.000	1	122.5215	14.392	2	122.0263	6.558	12	122.6647	6.467	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]S[5]HH)(COO)	C[5](C[5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]S[5]HH)(COO){1|C<4>,1|N<3>,3|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]C)(H){1|O<2>,2|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	117.8360	0.000	1	117.8360	0.000	1	122.0263	6.558	12	122.6647	6.467	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:Si-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]SiH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(SiC[6a]2O)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]SiH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(SiC[6a]2O)(N[5]C[5]C)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	125.9590	0.000	1	125.9590	0.000	1	125.9590	0.000	1	122.6647	6.467	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]C[6]H)(C[5]O[5]CC)(COO)	C[5](C[6]C[6,6]O[6]H)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]C[6]H)(C[5]O[5]CC)(COO){1|C<4>,1|O<2>,3|H<1>}	C[5](C[6]C[6,6]O[6]H)(C[5]O[5]HH)(N[5]C[5]C)(H){3|C<3>,3|C<4>}	C(N[5]C[5]2)(OC)(O)	125.4330	0.000	1	125.4330	0.000	1	124.6395	1.259	2	122.6647	6.467	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]C[6]H)(C[5]O[5]CC)(COO)	C[5](C[6]C[6]O[6]H)(C[5]O[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]C[6]H)(C[5]O[5]CC)(COO){1|C<4>,1|O<2>,3|H<1>}	C[5](C[6]C[6]O[6]H)(C[5]O[5]HH)(N[5]C[5]C)(H){1|C<3>,2|H<1>,3|C<4>}	C(N[5]C[5]2)(OC)(O)	123.8460	0.000	1	123.8460	0.000	1	124.6395	1.259	2	122.6647	6.467	20	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[4]-4:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[4]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[5](C[4]C[4]O[4]H)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[4]C[5]H)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|O<2>,5|H<1>}	C[5](C[4]C[4]O[4]H)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<4>,6|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	120.1480	0.573	2	120.1480	0.328	2	120.1480	0.328	2	122.3535	8.686	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5,5]C[5]H)(C[5]C[5,5]HH)(CC[6a]O)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]C[5]H)(C[5]C[5,5]HH)(CC[6a]O){1|C<4>,3|H<1>,3|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(N[5]C[5]C)(H){2|C<4>,2|O<2>,5|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	124.5590	2.505	2	124.5590	6.273	2	124.5590	6.273	2	122.3535	8.686	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[3]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5,5]C[3]H)(C[5]C[5,5]HH)(CCO)	C[5](C[5,5]C[5,5]O[5]H)(C[3]C[3]2C)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CF3)(O)	N[5](C[5]C[5,5]C[3]H)(C[5]C[5,5]HH)(CCO){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[3]C[3]2C)(N[5]C[5]C)(H){1|C<4>,1|O<2>,7|H<1>}	C(N[5]C[5]2)(CF3)(O)	120.0130	0.000	1	120.0130	0.000	1	120.0130	0.000	1	121.5705	4.181	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO)	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(CCO){1|C<4>,1|N<3>,5|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<3>,2|C<4>,6|H<1>}	C(N[5]C[5]2)(CH3)(O)	119.9660	0.000	1	119.9660	0.000	1	119.9660	0.000	1	121.5705	4.181	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:S-1:	N[5](C[5]C[5]2H)2(CCS)	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHH)(S)	N[5](C[5]C[5]2H)2(CCS){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5](C[5]C[5]O[5]C)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<3>,2|C<4>,4|H<1>}	C(N[5]C[5]2)(CCHH)(S)	124.2790	0.000	1	124.2790	0.000	1	123.1515	2.543	2	121.5705	4.181	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP2_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:S-1:	N[5](C[5]C[5]2H)2(CCS)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CCHH)(S)	N[5](C[5]C[5]2H)2(CCS){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<3>,2|C<4>,5|H<1>}	C(N[5]C[5]2)(CCHH)(S)	122.0240	0.000	1	122.0240	0.000	1	123.1515	2.543	2	121.5705	4.181	4	122.9669	12.086	2452	123.0841	12.710	2855
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[3x5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[3x5,6]-4:C[5,5,6]-4:C-3:	C[5,5,6]-4:C[5,5,6]-4:N[5,5]-3:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[3x5,6]C[5,5,6]2H)(C[5,5,6]C[5,6]2H)(COO)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]H)(N[5,5]C[5,5,6]C)(H)	C(N[5,5]C[3x5,6]C[5,5,6])(OC)(O)	N[5,5](C[3x5,6]C[5,5,6]2H)(C[5,5,6]C[5,6]2H)(COO){1|C<3>,2|O<2>,5|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]H)(N[5,5]C[5,5,6]C)(H){1|O<1>,1|O<2>,4|H<1>}	C(N[5,5]C[3x5,6]C[5,5,6])(OC)(O)	123.2130	0.000	1	123.2130	0.000	1	123.2130	0.000	1	123.2130	0.000	1	123.2130	0.000	1	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6,6a]-3:N[5,5]-3:C[5,6]-4:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(COO)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(H)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(COO){1|P<3>,2|C<3>,3|H<1>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(H){1|P<3>,2|C<3>,3|H<1>}	C(N[5,5]C[5,5,6]2)(OC)(O)	121.7330	0.000	1	121.7330	0.000	1	123.8660	9.099	2	123.8660	9.099	2	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6,6a]-3:N[5,5]-3:C[5,6]-4:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(COO)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HP)(H)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(COO){1|P<3>,2|C<3>,3|H<1>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HP)(H){2|C<3>,4|H<1>}	C(N[5,5]C[5,5,6]2)(OC)(O)	125.9990	0.000	1	125.9990	0.000	1	123.8660	9.099	2	123.8660	9.099	2	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6,6a]-3:C[5,5,6]-4:N[5,5]-3:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)(C[5,5,6]C[5,6,6a]C[5,6]H)(COO)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,6]O[5]2)(N[5,5]C[5,5,6]C)(H)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)(C[5,5,6]C[5,6,6a]C[5,6]H)(COO){1|H<1>,1|S<4>,2|C<3>,2|O<2>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,6]O[5]2)(N[5,5]C[5,5,6]C)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	C(N[5,5]C[5,5,6]2)(OC)(O)	118.8280	0.000	1	118.8280	0.000	1	118.8280	0.000	1	118.9053	14.210	3	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6,6a]-3:C[5,6]-4:N[5,5]-3:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)(C[5,5,6]C[5,6,6a]C[5,6]H)(COO)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,5,6]HS)(N[5,5]C[5,5,6]C)(H)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]H)(C[5,5,6]C[5,6,6a]C[5,6]H)(COO){1|H<1>,1|S<4>,2|C<3>,2|O<2>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,5,6]HS)(N[5,5]C[5,5,6]C)(H){2|C<3>,2|H<1>,2|O<2>}	C(N[5,5]C[5,5,6]2)(OC)(O)	122.7130	0.000	1	122.7130	0.000	1	122.7130	0.000	1	118.9053	14.210	3	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-3:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(H)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO){6|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(H){1|C<3>,3|H<1>}	C(N[5,5]C[5,5,6]2)(OC)(O)	115.1750	0.000	1	115.1750	0.000	1	115.1750	0.000	1	118.9053	14.210	3	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:3:3:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-3:C-3:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(CNO)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO){6|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(CNO){4|H<1>}	C(N[5,5]C[5,5,6]2)(OC)(O)	120.3950	0.000	1	120.3950	0.000	1	120.3950	0.000	1	120.3950	0.000	1	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H){1|C<3>,1|C<4>,3|H<1>}	C(N[5,5]C[5,5,6]2)(OC)(O)	122.3607	1.681	3	121.8645	2.869	4	121.8645	2.869	4	121.8645	2.869	4	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO){1|O<2>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H){1|C<3>,1|O<2>,3|H<1>}	C(N[5,5]C[5,5,6]2)(OC)(O)	120.3760	0.000	1	121.8645	2.869	4	121.8645	2.869	4	121.8645	2.869	4	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:Br-1:	N[5,5]-3:C[6a]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CC[6a]O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(Br)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(Br){1|C<3>,4|H<1>}	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	123.4990	0.000	1	123.4990	0.000	1	123.4990	0.000	1	125.6361	10.467	10	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	N[5,5]-3:C[6a]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CC[6a]O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){1|Br<1>,4|H<1>}	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	118.0100	0.000	1	118.0100	0.000	1	122.8937	19.561	3	125.6361	10.467	10	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	N[5,5]-3:C[6a]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){1|C<4>,4|H<1>}	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	124.0420	0.000	1	124.0420	0.000	1	122.8937	19.561	3	125.6361	10.467	10	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	N[5,5]-3:C[6a]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H){1|C<3>,1|C<4>,3|H<1>}	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	126.6290	0.000	1	126.6290	0.000	1	122.8937	19.561	3	125.6361	10.467	10	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	N[5,5]-3:C[6a]-3:S-1:	N[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]S)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(S)	N[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]S){8|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H){5|H<1>}	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(S)	127.3635	1.418	6	127.3635	2.010	6	127.3635	2.010	6	125.6361	10.467	10	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:1:	4:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:N[5,5]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H)	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	126.3260	1.771	2	126.3260	3.135	2	126.3260	3.135	2	126.3260	3.135	2	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:3:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-3:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(COO)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO){1|O<2>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(COO){5|H<1>}	C(N[5,5]C[5,5,6]2)(OC)(O)	115.6920	0.000	1	115.6920	0.000	1	115.6920	0.000	1	115.6920	0.000	1	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:4:	3:2:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	N[5,5]-3:O-2:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO)	C(N[5,5]C[5,5,6]2)(OC)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO){5|H<1>}	C(N[5,5]C[5,5,6]2)(OC)(O)	123.2633	2.458	3	123.2633	6.041	3	123.2633	6.041	3	123.2633	6.041	3	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:4:	3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	N[5,5]-3:C[6a]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO){5|H<1>}	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	125.1890	0.000	1	125.1890	0.000	1	126.4157	1.129	3	126.4157	1.129	3	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:4:	3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	N[5,5]-3:C[6a]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CH3)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|Br<1>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CH3){1|Br<1>,4|H<1>}	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	127.0280	0.000	1	127.0280	0.000	1	126.4157	1.129	3	126.4157	1.129	3	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:4:	3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	N[5,5]-3:C[6a]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CHHO)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(CHHO){1|C<3>,4|H<1>}	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	127.0300	0.000	1	127.0300	0.000	1	126.4157	1.129	3	126.4157	1.129	3	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	3:4:4:4:	4:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:N[5,5]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO)	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[5,6]O){1|C<3>,7|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(CHHO){5|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(N[5,5]C[5,5,6]2)(O)	126.4310	2.720	2	126.4310	7.396	2	126.4310	7.396	2	126.4310	7.396	2	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,6]-4:N[5,5]-3:C[5,6]-4:H-1:	N[5,5]-3:C[6a]-3:O-1:	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O)	C[5,5,6](C[5,6]C[5,6]BrH)(N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(H)	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|Br<1>,7|H<1>}	C[5,5,6](C[5,6]C[5,6]BrH)(N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(H){1|C<4>,4|H<1>}	C(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)	125.4820	0.000	1	125.4820	0.000	1	125.4820	0.000	1	125.4820	0.000	1	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[3x5,6]-4:C[5,5,6]-4:C-3:	C[5,6]-4:C[5,6]-4:N[5,5]-3:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[3x5,6]C[5,5,6]2H)(C[5,5,6]C[5,6]2H)(COO)	C[5,5,6](C[5,6]C[5,5,6]HH)(C[5,6]C[5,5,6]HO)(N[5,5]C[3x5,6]C)(H)	C(N[5,5]C[3x5,6]C[5,5,6])(OC)(O)	N[5,5](C[3x5,6]C[5,5,6]2H)(C[5,5,6]C[5,6]2H)(COO){1|C<3>,2|O<2>,5|H<1>}	C[5,5,6](C[5,6]C[5,5,6]HH)(C[5,6]C[5,5,6]HO)(N[5,5]C[3x5,6]C)(H){1|C<3>,1|O<2>,3|H<1>}	C(N[5,5]C[3x5,6]C[5,5,6])(OC)(O)	127.2610	0.000	1	127.2610	0.000	1	127.2610	0.000	1	127.2610	0.000	1	123.9893	13.273	33	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[4,5,5]-4:C[5,5]-4:C-3:	C[4,5,5]-4:N[5,5]-3:H-1:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(COO)	C[5,5](C[4,5,5]C[4,5]2H)(N[5,5]C[4,5,5]C)(H)2	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(COO){1|C<3>,4|H<1>}	C[5,5](C[4,5,5]C[4,5]2H)(N[5,5]C[4,5,5]C)(H)2{1|C<3>,4|H<1>}	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	122.3120	0.000	1	121.2657	0.965	4	121.2657	0.965	4	121.2657	0.965	4	122.0484	3.786	5	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[4,5,5]-4:C[5,5]-4:C-3:	C[4,5,5]-4:N[5,5]-3:H-1:H-1:	N[5,5]-3:O-2:O-1:	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(COO)	C[5,5](C[4,5,5]C[4,5]2H)(N[5,5]C[4,5,5]C)(H)2	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	N[5,5](C[4,5,5]C[4,5]2H)(C[5,5]C[4,5,5]HH)(COO){1|N<3>,4|H<1>}	C[5,5](C[4,5,5]C[4,5]2H)(N[5,5]C[4,5,5]C)(H)2{1|N<3>,4|H<1>}	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	120.9170	0.847	3	121.2657	0.965	4	121.2657	0.965	4	121.2657	0.965	4	122.0484	3.786	5	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,5]	C[5,5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[4,5,5]-4:C[5,5]-4:C-3:	C[4,5,5]-4:N[5,5]-3:H-1:H-1:	N[5,5]-3:C[6a]-3:O-1:	N[5,5](C[4,5,5]C[4,5]2C)(C[5,5]C[4,5,5]HH)(CC[6a]O)	C[5,5](C[4,5,5]C[4,5]2C)(N[5,5]C[4,5,5]C)(H)2	C(N[5,5]C[4,5,5]C[5,5])(C[6a]C[6a]2)(O)	N[5,5](C[4,5,5]C[4,5]2C)(C[5,5]C[4,5,5]HH)(CC[6a]O){1|C<4>,4|H<1>}	C[5,5](C[4,5,5]C[4,5]2C)(N[5,5]C[4,5,5]C)(H)2{1|C<3>,4|H<1>}	C(N[5,5]C[4,5,5]C[5,5])(C[6a]C[6a]2)(O)	125.1790	0.000	1	125.1790	0.000	1	125.1790	0.000	1	125.1790	0.000	1	122.0484	3.786	5	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,6]	C[5,5,6]	C	4:2:3:	4:3:3:1:	3:2:1:	C[5,5,6]-4:O[5,6]-2:C-3:	C[5,5]-4:C[5,6]-3:N[5,6]-3:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[5,6]C[5,5,6])(COO)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(N[5,6]O[5,6]C)(H)	C(N[5,6]C[5,5,6]O[5,6])(OC[6a])(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[5,6]C[5,5,6])(COO){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(N[5,6]O[5,6]C)(H){2|H<1>}	C(N[5,6]C[5,5,6]O[5,6])(OC[6a])(O)	117.1110	0.000	1	117.1110	0.000	1	117.1110	0.000	1	117.1110	0.000	1	120.1683	18.440	7	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,6]	C[5,5,6]	C	4:2:3:	4:3:3:4:	3:3:1:	C[5,5,6]-4:O[5,6]-2:C-3:	C[5,5]-4:C[5,6]-3:N[5,6]-3:C-4:	N[5,6]-3:N-3:O-1:	N[5,6](C[5,5,6]C[5,5]C[5,6]C)(O[5,6]C[5,5,6])(CNO)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]C)(N[5,6]O[5,6]C)(CH3)	C(N[5,6]C[5,5,6]O[5,6])(NHH)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]C)(O[5,6]C[5,5,6])(CNO){1|C<3>,4|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]C)(N[5,6]O[5,6]C)(CH3){2|C<4>}	C(N[5,6]C[5,5,6]O[5,6])(NHH)(O)	115.9035	1.865	2	115.9035	3.477	2	115.9035	3.477	2	115.9035	3.477	2	120.1683	18.440	7	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,6]	C[5,5,6]	C	4:2:3:	4:4:3:1:	3:2:1:	C[5,5,6]-4:O[5,6]-2:C-3:	C[5,5,6]-4:C[5,5]-4:N[5,6]-3:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(O[5,6]C[5,5,6])(COO)	C[5,5,6](C[5,5,6]C[5,5,6]N[5]H)(C[5,5]C[5,5,6]HH)(N[5,6]O[5,6]C)(H)	C(N[5,6]C[5,5,6]O[5,6])(OC)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(O[5,6]C[5,5,6])(COO){1|C<4>,1|N<3>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]N[5]H)(C[5,5]C[5,5,6]HH)(N[5,6]O[5,6]C)(H){1|C<4>,2|H<1>,2|N<2>}	C(N[5,6]C[5,5,6]O[5,6])(OC)(O)	118.6530	0.000	1	118.6530	0.000	1	118.6530	0.000	1	118.6530	0.000	1	120.1683	18.440	7	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,6]	C[5,5,6]	C	4:2:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:O[5,6]-2:C-3:	C[5,5,6]-4:C[5,5]-4:N[5,6]-3:H-1:	N[5,6]-3:C[6a]-3:O-1:	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(O[5,6]C[5,5,6])(CC[6a]O)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HH)(N[5,6]O[5,6]C)(H)	C(N[5,6]C[5,5,6]O[5,6])(C[6a]C[6a]2)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(O[5,6]C[5,5,6])(CC[6a]O){1|C<3>,1|C<4>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HH)(N[5,6]O[5,6]C)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C(N[5,6]C[5,5,6]O[5,6])(C[6a]C[6a]2)(O)	123.9800	0.000	1	123.9800	0.000	1	123.9800	0.000	1	123.9800	0.000	1	120.1683	18.440	7	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,6]	C[5,5,6]	C	4:4:3:	3:4:4:4:	3:3:1:	C[5,5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[5,5]-4:C[5]-4:C[6]-4:	N[5,6]-3:C[6a]-3:O-1:	N[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[5,6]C[5]C[6]H)(CC[6a]O)	C[5,5,6](N[5,6]C[5,6]C)(C[5,5]C[5]2H)(C[5]N[5]HH)(C[6]C[6]CO)	C(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)	N[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[5,6]C[5]C[6]H)(CC[6a]O){1|N<3>,1|O<2>,3|C<4>,7|H<1>}	C[5,5,6](N[5,6]C[5,6]C)(C[5,5]C[5]2H)(C[5]N[5]HH)(C[6]C[6]CO){1|C<3>,1|C<4>,7|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)	125.6680	0.000	1	125.6680	0.000	1	125.6680	0.000	1	125.6680	0.000	1	120.1683	18.440	7	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,6]	C[5,5,6]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5,6]-4:C[5,6,6]-4:C-3:	C[5,5,6]-4:C[5,6,6a]-3:N[5,6]-3:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[5,6,6a]C[5,5,6]H)(C[5,6,6]C[5,5,6,6]O[6]H)(COO)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(N[5,6]C[5,6,6]C)(H)	C(N[5,6]C[5,5,6]C[5,6,6])(OC)(O)	N[5,6](C[5,5,6]C[5,6,6a]C[5,5,6]H)(C[5,6,6]C[5,5,6,6]O[6]H)(COO){2|H<1>,4|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6,6]H)(C[5,6,6a]C[5,6,6a]C[6a])(N[5,6]C[5,6,6]C)(H){1|O<2>,3|H<1>,4|C<3>}	C(N[5,6]C[5,5,6]C[5,6,6])(OC)(O)	123.9590	0.000	1	123.9590	0.000	1	123.9590	0.000	1	123.9590	0.000	1	120.1683	18.440	7	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,6]	C[5,6,6]	C	4:4:3:	4:3:2:1:	3:2:1:	C[5,5,6]-4:C[5,6,6]-4:C-3:	C[5,5,6,6]-4:N[5,6]-3:O[6]-2:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,5,6]C[5,6,6a]C[5,5,6]H)(C[5,6,6]C[5,5,6,6]O[6]H)(COO)	C[5,6,6](C[5,5,6,6]C[5,6,6a]C[5,5,6]H)(N[5,6]C[5,5,6]C)(O[6]C[6,6])(H)	C(N[5,6]C[5,5,6]C[5,6,6])(OC)(O)	N[5,6](C[5,5,6]C[5,6,6a]C[5,5,6]H)(C[5,6,6]C[5,5,6,6]O[6]H)(COO){2|H<1>,4|C<3>}	C[5,6,6](C[5,5,6,6]C[5,6,6a]C[5,5,6]H)(N[5,6]C[5,5,6]C)(O[6]C[6,6])(H){1|C<4>,2|H<1>,3|C<3>}	C(N[5,6]C[5,5,6]C[5,6,6])(OC)(O)	119.9800	0.000	1	119.9800	0.000	1	119.9800	0.000	1	119.9800	0.000	1	119.9800	0.000	1	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	3:4:4:1:	3:1:1:	C[5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	N[5,6]-3:H-1:O-1:	N[5,6](C[5,6]C[5,5]C[6]H)(C[5,6]C[5]C[6]H)(CHO)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5,5]HH)(C[6]C[6]CH)(H)	C(N[5,6]C[5,6]2)(H)(O)	N[5,6](C[5,6]C[5,5]C[6]H)(C[5,6]C[5]C[6]H)(CHO){2|C<3>,2|C<4>,5|H<1>}	C[5,6](N[5,6]C[5,6]C)(C[5]C[5,5]HH)(C[6]C[6]CH)(H){2|C<3>,2|C<4>,2|H<1>}	C(N[5,6]C[5,6]2)(H)(O)	124.9150	0.000	1	124.9150	0.000	1	124.9150	0.000	1	124.9150	0.000	1	122.8563	8.452	9	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	3:4:4:1:	3:2:1:	C[5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,6]C[5]C[6]H)2(COO)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5]C[6]H)2(COO){1|C<4>,8|H<1>}	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,4|H<1>}	C(N[5,6]C[5,6]2)(OC)(O)	125.4405	2.307	2	125.4405	5.324	2	125.4405	5.324	2	124.5387	5.102	3	122.8563	8.452	9	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	3:4:4:1:	3:2:1:	C[5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[6]-4:C[5]-4:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(COO)	C[5,6](N[5,6]C[5,6]C)(C[6]C[5,6]HH)(C[5]C[5]HH)(H)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(COO){1|C<3>,1|C<4>,7|H<1>}	C[5,6](N[5,6]C[5,6]C)(C[6]C[5,6]HH)(C[5]C[5]HH)(H){1|C<4>,1|O<2>,4|H<1>}	C(N[5,6]C[5,6]2)(OC)(O)	122.7350	0.000	1	122.7350	0.000	1	122.7350	0.000	1	124.5387	5.102	3	122.8563	8.452	9	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	3:4:4:1:	3:3:1:	C[5,5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	N[5,6]-3:C[6a]-3:O-1:	N[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[5,6]C[5]C[6]H)(CC[6a]O)	C[5,6](N[5,6]C[5,5,6]C)(C[5]C[5,5]HH)(C[6]C[6]HH)(H)	C(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)	N[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[5,6]C[5]C[6]H)(CC[6a]O){1|N<3>,1|O<2>,3|C<4>,7|H<1>}	C[5,6](N[5,6]C[5,5,6]C)(C[5]C[5,5]HH)(C[6]C[6]HH)(H){3|C<4>,3|H<1>}	C(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)	123.4990	0.000	1	123.4990	0.000	1	123.4990	0.000	1	123.4990	0.000	1	122.8563	8.452	9	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	3:4:4:1:	3:4:1:	C[5,6]-4:C[5,6]-4:C-3:	N[5,6]-3:C[5]-4:C[6]-4:H-1:	N[5,6]-3:C[3]-4:O-1:	N[5,6](C[5,6]C[5]C[6]H)2(CC[3]O)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]N[6]HH)(H)	C(N[5,6]C[5,6]2)(C[3]C[3]2C)(O)	N[5,6](C[5,6]C[5]C[6]H)2(CC[3]O){1|N<4>,8|H<1>}	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]N[6]HH)(H){2|C<4>,4|H<1>}	C(N[5,6]C[5,6]2)(C[3]C[3]2C)(O)	120.0880	2.536	2	120.0880	6.430	2	120.0880	6.430	2	120.0880	6.430	2	122.8563	8.452	9	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	4:3:4:1:	3:1:1:	C[5,6]-4:C[5,6]-4:C-3:	C[5,5]-4:N[5,6]-3:C[6]-4:H-1:	N[5,6]-3:H-1:O-1:	N[5,6](C[5,6]C[5,5]C[6]H)(C[5,6]C[5]C[6]H)(CHO)	C[5,6](C[5,5]C[5,6a]C[5]2)(N[5,6]C[5,6]C)(C[6]C[6]HH)(H)	C(N[5,6]C[5,6]2)(H)(O)	N[5,6](C[5,6]C[5,5]C[6]H)(C[5,6]C[5]C[6]H)(CHO){2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,5]C[5,6a]C[5]2)(N[5,6]C[5,6]C)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C(N[5,6]C[5,6]2)(H)(O)	124.9180	0.000	1	124.9180	0.000	1	124.9180	0.000	1	124.9180	0.000	1	122.8563	8.452	9	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5,6]	C[5,6]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5,6]-4:C[5,6]-4:C-3:	C[5,6]-4:N[5,6]-3:C[5]-4:H-1:	N[5,6]-3:O-2:O-1:	N[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(COO)	C[5,6](C[5,6]C[5,6]C[5]H)(N[5,6]C[5,6]C)(C[5]C[5]HH)(H)	C(N[5,6]C[5,6]2)(OC)(O)	N[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]H)(COO){1|C<3>,1|C<4>,7|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(N[5,6]C[5,6]C)(C[5]C[5]HH)(H){1|Br<1>,1|C<4>,1|N<2>,1|O<2>,4|H<1>}	C(N[5,6]C[5,6]2)(OC)(O)	118.5830	0.000	1	118.5830	0.000	1	118.5830	0.000	1	118.5830	0.000	1	122.8563	8.452	9	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:3:3:	4:3:4:3:	3:2:1:	C[5,5,6]-4:C[5,6a]-3:C-3:	C[5,5,6]-4:N[5]-3:C[6]-4:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(COO)	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C)	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(COO){3|C<3>,3|H<1>,4|C<4>}	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C){1|C<4>,2|C<3>,8|H<1>}	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	124.9610	0.000	1	124.9610	0.000	1	124.9610	0.000	1	124.9610	0.000	1	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:3:4:3:	3:4:1:	C[5,5,6]-4:C[5]-4:C-3:	C[5,5,6]-4:N[5]-3:C[6]-4:N[5]-3:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(CCO)	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C)	C(N[5]C[5,5,6]C[5])(CC[6]HH)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(CCO){2|C<4>,3|C<3>,4|H<1>}	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C){2|C<3>,2|C<4>,7|H<1>}	C(N[5]C[5,5,6]C[5])(CC[6]HH)(O)	119.1260	0.000	1	119.1260	0.000	1	119.1260	0.000	1	119.1260	0.000	1	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	C[4]-3:N[5]-3:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(C[4]C[4,5,6]C[4])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[4]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(C[4]C[4,5,6]C[4])(N[5]C[5,5,6]S[5])(O)	116.3870	0.000	1	116.3870	0.000	1	116.3870	0.000	1	117.2248	1.061	13	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	C[5,6]-3:N[5]-3:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,6]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,6]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(N[5]C[5,5,6]S[5])(O)	116.4790	0.733	4	116.4790	0.538	4	116.4790	0.538	4	117.2248	1.061	13	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(C[5a]C[5a,6a]C[5a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(C[5a]C[5a,6a]C[5a])(N[5]C[5,5,6]S[5])(O)	115.8370	0.000	1	115.8370	0.000	1	115.8370	0.000	1	117.2248	1.061	13	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,4|H<1>}	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	118.5010	0.000	1	117.9285	0.656	2	117.9285	0.656	2	117.2248	1.061	13	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,3|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,4|H<1>}	C(C[6a]C[6a,6a]C[6a])(N[5]C[5,5,6]S[5])(O)	117.3560	0.000	1	117.9285	0.656	2	117.9285	0.656	2	117.2248	1.061	13	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(CCH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(CCH)(O)	118.4440	0.000	1	118.4440	0.000	1	118.4440	0.000	1	117.2248	1.061	13	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[5a]-3:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]N[5a])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5a]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]N[5a])(O)	117.3870	0.724	2	117.3870	0.524	2	117.3870	0.524	2	117.2248	1.061	13	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(C[6a]C[6a]2)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[6a]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(C[6a]C[6a]2)(O)	118.3540	0.000	2	118.3540	0.000	2	118.3540	0.000	2	117.2248	1.061	13	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(CCCH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(CCCH)(O)	119.2753	0.327	6	119.2753	0.107	6	119.4272	0.165	14	119.1664	1.103	16	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(CCHH)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(CCHH)(O)	119.4603	0.527	4	119.4603	0.278	4	119.4272	0.165	14	119.1664	1.103	16	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(CCHN)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(CCHN)(O)	119.4900	0.632	2	119.4900	0.400	2	119.4272	0.165	14	119.1664	1.103	16	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(CC[5]HO)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(CC[5]HO)(O)	119.6630	0.000	1	119.6630	0.000	1	119.4272	0.165	14	119.1664	1.103	16	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(CHHS)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CCO){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(CHHS)(O)	119.8450	0.000	1	119.8450	0.000	1	119.4272	0.165	14	119.1664	1.103	16	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[5]-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(C[5]C[5]2H)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(C[5]C[5]2H)(O)	119.1830	0.000	1	119.1830	0.000	1	117.3410	6.786	2	119.1664	1.103	16	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	3:4:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[5]-4:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(N[5]C[5,5,6]S[5])(C[5]C[5]O[5]C)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(N[5]C[5,5,6]S[5])(C[5]C[5]O[5]C)(O)	115.4990	0.000	1	115.4990	0.000	1	117.3410	6.786	2	119.1664	1.103	16	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5,6]	C	4:4:3:	4:4:3:1:	4:3:1:	C[5,5,6]-4:S[5]-4:C-3:	C[3x5,6]-4:C[5,6]-4:N[5]-3:H-1:	C[5,5,6]-4:N[5]-3:O-1:	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O)	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(N[5]C[5,5,6]S[5])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5]OO)(CC[5,5,6]O){3|C<4>,4|H<1>}	C[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HH)(N[5]S[5]C)(H){2|O<1>,3|C<4>,5|H<1>}	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(N[5]C[5,5,6]S[5])(O)	116.5790	0.000	1	116.5790	0.000	1	116.5790	0.000	1	116.5790	0.000	1	118.4766	3.333	32	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5]	C	3:4:3:	4:3:2:1:	3:2:1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(COO)	C[5,5](C[5,5]C[5,6a]2C)(N[5]C[5,6a]C)(O[5]C[5,6a])(H)	C(N[5]C[5,6a]C[5,5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(COO){1|Br<1>,5|C<3>}	C[5,5](C[5,5]C[5,6a]2C)(N[5]C[5,6a]C)(O[5]C[5,6a])(H){4|C<3>}	C(N[5]C[5,6a]C[5,5])(OC)(O)	119.1410	0.000	1	119.1410	0.000	1	119.1410	0.000	1	119.1410	0.000	1	120.3160	7.093	5	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(COO)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HN)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(COO){1|N<3>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HN)(N[5]C[5]C)(H){1|O<1>,2|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	118.8920	0.000	1	118.8920	0.000	1	118.8920	0.000	1	118.8920	0.000	1	120.3160	7.093	5	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	3:3:3:3:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,6a]-3:N[5,5]-3:C[5]-3:N[5]-3:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]N[5,5]C[6a]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]N[5,5]C[5])(C[5]N[5]O)(N[5]C[5]C)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]N[5,5]C[6a]H)(COO){1|C<4>,1|N<3>,1|O<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]N[5,5]C[5])(C[5]N[5]O)(N[5]C[5]C){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	C(N[5]C[5,5]C[5])(OC)(O)	117.6040	0.000	1	117.6040	0.000	1	117.6040	0.000	1	117.6040	0.000	1	120.3160	7.093	5	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5,5,6]-4:C[5,5a]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]CH)(COO)	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5a]C[5,5a]O[5a])(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]CH)(COO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5,5a]C[5,5a]O[5a])(N[5]C[5]C)(H){1|C<4>,1|N<3>,3|C<3>,6|H<1>}	C(N[5]C[5,5]C[5])(OC)(O)	124.2950	0.000	1	124.2950	0.000	1	124.2950	0.000	1	124.2950	0.000	1	120.3160	7.093	5	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,5]	C	4:4:3:	4:4:3:1:	3:3:2:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:N-3:N-2:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CNN)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5,5]C[5])(NC[6]H)(NC[6])	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CNN){2|C<4>,5|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<3>,7|H<1>}	C(N[5]C[5,5]C[5])(NC[6]H)(NC[6])	121.6480	0.000	1	121.6480	0.000	1	121.6480	0.000	1	121.6480	0.000	1	120.3160	7.093	5	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,6,6]	C	4:3:3:	4:4:3:1:	3:4:1:	C[5,6,6]-4:C[5]-3:C-3:	C[5,3x6]-4:C[3x6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5]O[5]O)(CCO)	C[5,6,6](C[5,3x6]C[6,6]2O[5])(C[3x6]C[6,6]2H)(N[5]C[5]C)(H)	C(N[5]C[5,6,6]C[5])(CC[6a]HO)(O)	N[5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5]O[5]O)(CCO){1|H<1>,4|C<4>}	C[5,6,6](C[5,3x6]C[6,6]2O[5])(C[3x6]C[6,6]2H)(N[5]C[5]C)(H){1|O<1>,2|C<4>,8|H<1>}	C(N[5]C[5,6,6]C[5])(CC[6a]HO)(O)	120.4970	0.000	1	120.4970	0.000	1	120.4970	0.000	1	120.4970	0.000	1	120.4970	0.000	1	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,6]	C	3:4:3:	4:3:4:4:	3:2:1:	C[5,6a]-3:C[5,6]-4:C-3:	C[5]-4:N[5]-3:C[6]-4:C[6]-4:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO)	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6]C[6]CH)(C[6]C[6]HH)	C(N[5]C[5,6a]C[5,6])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO){3|C<4>,4|C<3>,4|H<1>}	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	C(N[5]C[5,6a]C[5,6])(OC)(O)	121.8310	4.726	2	121.8310	22.338	2	121.8310	22.338	2	121.8310	22.338	2	120.8333	7.171	9	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,6]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5,6]-4:O[5]-2:C-3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CCO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]O[5]C)(H)	C(N[5]C[5,6]O[5])(CCCH)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CCO){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]O[5]C)(H){1|O<2>,2|C<3>,5|H<1>}	C(N[5]C[5,6]O[5])(CCCH)(O)	120.5190	0.000	1	120.5190	0.000	1	120.5190	0.000	1	120.5190	0.000	1	120.8333	7.171	9	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,6]	C	4:3:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(COO)	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC[6a])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(COO){1|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C(N[5]C[5,6]C[5])(OC[6a])(O)	120.2135	0.687	2	120.2135	0.471	2	120.2135	0.471	2	120.2135	0.471	2	120.8333	7.171	9	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-3:C[6]-4:N[5]-3:H-1:	N[5]-3:N-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CNO)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(NCC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CNO){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]C)(H){2|C<3>,6|H<1>}	C(N[5]C[5,6]C[5])(NCC)(O)	116.0910	0.000	1	116.0910	0.000	1	116.0910	0.000	1	116.0910	0.000	1	120.8333	7.171	9	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	C[5,6](C[5,6]C[5]O[6]H)(C[6]N[6]CH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[5,6](C[5,6]C[5]O[6]H)(C[6]N[6]CH)(N[5]C[5]C)(H){2|C<3>,4|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	121.1320	0.000	1	121.1320	0.000	1	122.3555	2.994	2	122.3555	2.994	2	120.8333	7.171	9	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	C[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]C)(H)	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){3|C<3>,4|H<1>}	C[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]C)(H){1|O<1>,3|C<3>,5|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	123.5790	0.000	1	123.5790	0.000	1	122.3555	2.994	2	122.3555	2.994	2	120.8333	7.171	9	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5,6]	C	4:4:3:	4:4:3:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O)	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(N[5]C[5]C)(H)	C(C[6a]C[6a]N[6a])(N[5]C[5,6]C[5])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<4>,8|H<1>}	C(C[6a]C[6a]N[6a])(N[5]C[5,6]C[5])(O)	122.0900	0.000	1	122.0900	0.000	1	122.0900	0.000	1	122.0900	0.000	1	120.8333	7.171	9	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	3:3:4:2:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:O-2:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CC[6a]O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CCHH)(OH)	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CC[6a]O){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CCHH)(OH){2|C<3>}	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	126.5220	0.000	1	126.5220	0.000	1	126.5220	0.000	1	126.5220	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]2)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]2)(C[5]C[5]HH)(COO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	121.2270	0.000	1	121.2270	0.000	1	121.2270	0.000	1	121.2270	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(CC[6a]O){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)	123.5505	0.483	2	123.5505	0.233	2	123.5505	0.233	2	121.8517	9.534	6	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	N[5,6]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(H)2	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O){1|C<2>,1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	118.8645	0.643	2	121.3460	18.680	3	121.0023	12.926	4	121.8517	9.534	6	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	N[5,6]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(H)2	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CC[6a]O){3|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(H)2{1|H<1>,2|C<4>}	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	126.3090	0.000	1	121.3460	18.680	3	121.0023	12.926	4	121.8517	9.534	6	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:3:1:	N[5,6]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(H)2	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O){2|H<1>,4|C<3>}	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(H)2{1|H<1>,2|C<3>}	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	119.9710	0.000	1	119.9710	0.000	1	121.0023	12.926	4	121.8517	9.534	6	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:1:1:	3:4:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2	C(N[5]C[5,6a]C[5])(CC3)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCO){2|C<4>,3|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(H)2{2|C<3>}	C(N[5]C[5,6a]C[5])(CC3)(O)	122.9740	0.000	1	122.9740	0.000	1	122.9740	0.000	1	122.9740	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:2:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5,5]-4:N[5]-3:N-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HN)(COO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(NN)(H)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HN)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(NN)(H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	C(N[5]C[5,6a]C[5])(OC)(O)	121.6880	0.000	1	121.6880	0.000	1	121.6880	0.000	1	120.2185	4.319	2	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:2:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5,5]-4:N[5]-3:O-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(COO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(OC)(H)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(OC)(H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	C(N[5]C[5,6a]C[5])(OC)(O)	118.7490	0.000	1	118.7490	0.000	1	118.7490	0.000	1	120.2185	4.319	2	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:2:2:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5,6]-4:N[5]-3:N-2:N-2:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]NN)(COO)	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(NN)2	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]NN)(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(NN)2{1|C<4>,2|H<1>,3|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	124.7290	0.000	1	124.7290	0.000	1	124.7290	0.000	1	124.7290	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:3:1:	3:3:1:	N[5,6]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(CC[6a]O)	C[5](C[5]C[5,6]CH)(C[6a]C[6a]2)(N[5]N[5,6]C)(H)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(CC[6a]O){1|C<4>,4|C<3>,4|H<1>}	C[5](C[5]C[5,6]CH)(C[6a]C[6a]2)(N[5]N[5,6]C)(H){1|C<4>,3|C<3>,3|H<1>}	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	118.8320	0.000	1	118.8320	0.000	1	118.8320	0.000	1	118.8320	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(CC[6a]2O)(H)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(CC[6a]2O)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	117.7360	0.000	1	117.7360	0.000	1	118.2375	0.503	2	118.5327	0.513	3	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:1:	3:2:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO)	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]C)(CF3)(H)	C(N[5]C[5,6a]C[5])(OC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO){1|N<3>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]C)(CF3)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(OC)(O)	118.7390	0.000	1	118.7390	0.000	1	118.2375	0.503	2	118.5327	0.513	3	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:1:	3:2:1:	N[5]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](N[5]C[5,5]H)(C[5]C[5]CH)(COO)	C[5](C[5]C[5,5]HH)(N[5]N[5]C)(CC[6a]HH)(H)	C(N[5]C[5]N[5])(OC)(O)	N[5](N[5]C[5,5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]N[5]C)(CC[6a]HH)(H){1|H<1>,2|C<3>}	C(N[5]C[5]N[5])(OC)(O)	119.1230	0.000	1	119.1230	0.000	1	119.1230	0.000	1	118.5327	0.513	3	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:1:	3:3:1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H)	C(N[5]C[5,6a]C[5])(CCH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H){2|C<3>}	C(N[5]C[5,6a]C[5])(CCH)(O)	119.5270	0.193	4	119.5270	0.037	4	119.5270	0.037	4	119.1387	0.989	6	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:1:	3:3:1:	N[5,6]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CC[6a]HH)(H)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>}	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	119.5920	0.000	1	119.5920	0.000	1	118.3620	3.026	2	119.1387	0.989	6	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	3:4:3:	4:3:4:1:	3:3:1:	N[5,6]-3:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5,6]C[6a]H)(N[5]N[5,6]C)(CCHH)(H)	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5,6]C[6a]H)(N[5]N[5,6]C)(CCHH)(H){1|C<4>,1|H<1>,3|C<3>}	C(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)	117.1320	0.000	1	117.1320	0.000	1	118.3620	3.026	2	119.1387	0.989	6	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:3:2:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(H){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	121.1200	0.000	1	121.1200	0.000	1	121.1200	0.000	1	121.1200	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:3:3:1:	3:1:1:	C[5]-4:O[5]-2:C-3:	C[6a]-3:N[5]-3:N[5]-3:H-1:	N[5]-3:H-1:H-1:	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CHH)	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H)	C(N[5]C[5]O[5])(H)2	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CHH){1|Pt<6>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H){2|H<1>,3|C<3>}	C(N[5]C[5]O[5])(H)2	113.5660	0.000	1	113.5660	0.000	1	113.5660	0.000	1	113.5660	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:3:3:1:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[6a]-3:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:H-1:	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CC[6a]H)	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H)	C(N[5]C[5]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CC[6a]H){1|Pt<4>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H){2|H<1>,3|C<3>}	C(N[5]C[5]O[5])(C[6a]C[6a]2)(H)	111.5250	0.000	1	111.5250	0.000	1	111.5250	0.000	1	111.5250	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:3:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(NHH)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(NHH)(O)	123.3940	0.000	1	123.3940	0.000	1	123.3940	0.000	1	123.3940	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:2:3:	3:4:3:1:	3:4:1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(CH3)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	C(N[5]C[5]N[5])(CH3)(O)	123.5770	0.000	1	123.5770	0.000	1	123.5770	0.000	1	123.5770	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:1:1:	3:2:1:	C[5]-4:O[5]-2:C-3:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]HH)(O[5]C[5,5])(COO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(H)2	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5,5]HH)(O[5]C[5,5])(COO){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(H)2{1|O<2>,2|C<4>,2|H<1>}	C(N[5]C[5]O[5])(OC)(O)	120.6580	0.000	1	120.6580	0.000	1	120.6580	0.000	1	120.6580	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:1:1:	3:3:3:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:C-3:	N[5](C[5]C[5]HH)(N[5]C[5])(CC[6a]C)	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CC[6a]S)	N[5](C[5]C[5]HH)(N[5]C[5])(CC[6a]C){1|C<2>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2{1|C<2>}	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CC[6a]S)	124.5810	0.000	1	124.5810	0.000	1	124.5810	0.000	1	124.5810	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:3:1:	3:2:1:	C[5]-4:N[5]-2:C-3:	C[5,5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]CH)(N[5]C[5])(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5]C)(CC[6a]O)(H)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5,5]CH)(N[5]C[5])(COO){1|O<2>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5]C)(CC[6a]O)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C(N[5]C[5]N[5])(OC)(O)	117.4560	0.000	1	117.4560	0.000	1	118.4970	2.167	2	117.1993	3.253	4	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:3:1:	3:2:1:	C[5]-4:N[5]-2:C-3:	C[5,5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,5]CH)(N[5]C[5])(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5]C)(COO)(H)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5,5]CH)(N[5]C[5])(COO){1|O<2>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5]C)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C(N[5]C[5]N[5])(OC)(O)	119.5380	0.000	1	119.5380	0.000	1	118.4970	2.167	2	117.1993	3.253	4	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:3:1:	3:2:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(O[5]C[5])(COO)	C[5](C[5]C[5]HH)(N[5]O[5]C)(CNO)(H)	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]CH)(O[5]C[5])(COO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]O[5]C)(CNO)(H){1|H<1>,1|O<2>}	C(N[5]C[5]O[5])(OC)(O)	115.9015	0.924	2	115.9015	0.854	2	115.9015	0.854	2	117.1993	3.253	4	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:3:1:	3:3:1:	C[5]-4:O[5]-2:C-3:	C[5,5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H)	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H){2|C<3>,3|H<1>}	C(N[5]C[5]O[5])(C[6a]C[6a]2)(O)	123.3680	0.000	1	123.3680	0.000	1	123.3680	0.000	1	123.3680	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:3:4:1:	3:2:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(O[5]C[5])(COO)	C[5](C[5]C[5]HH)(N[5]O[5]C)(CC[6a]HH)(H)	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]CH)(O[5]C[5])(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]O[5]C)(CC[6a]HH)(H){2|H<1>}	C(N[5]C[5]O[5])(OC)(O)	123.1170	0.000	1	123.1170	0.000	1	123.1170	0.000	1	123.1170	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:4:3:1:	3:2:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(O[5]C[5])(COO)	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(N[5]O[5]C)(H)	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]2H)(O[5]C[5])(COO){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(N[5]O[5]C)(H){1|C<3>,1|C<4>,1|O<1>,1|S<2>,2|H<1>}	C(N[5]C[5]O[5])(OC)(O)	120.7880	0.000	1	122.7070	6.705	4	122.4874	5.270	5	122.4874	5.270	5	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:4:3:1:	3:2:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(O[5]C[5])(COO)	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(N[5]O[5]C)(H)	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]2H)(O[5]C[5])(COO){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(N[5]O[5]C)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(N[5]C[5]O[5])(OC)(O)	123.3467	2.757	3	122.7070	6.705	4	122.4874	5.270	5	122.4874	5.270	5	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:2:3:	4:4:3:1:	3:2:1:	C[5]-4:O[5]-2:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(O[5]C[5])(COO)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]O[5]C)(H)	C(N[5]C[5]O[5])(OC)(O)	N[5](C[5]C[5]2H)(O[5]C[5])(COO){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]O[5]C)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(N[5]C[5]O[5])(OC)(O)	121.6090	0.000	1	121.6090	0.000	1	122.4874	5.270	5	122.4874	5.270	5	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:1:1:	3:4:1:	C[5]-4:N[5]-3:C-3:	N[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]N[5]HH)(N[5]C[5]H)(CCO)	C[5](N[5]C[6a]C[5])(N[5]N[5]C)(H)2	C(N[5]C[5]N[5])(CN[5a]HH)(O)	N[5](C[5]N[5]HH)(N[5]C[5]H)(CCO){1|C<3>,1|S<1>}	C[5](N[5]C[6a]C[5])(N[5]N[5]C)(H)2{1|H<1>,1|S<1>,2|C<3>}	C(N[5]C[5]N[5])(CN[5a]HH)(O)	119.6510	0.000	1	119.6510	0.000	1	119.6510	0.000	1	119.6510	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:2:3:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:N[5]-3:N[5]-2:C-3:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO){2|H<1>,4|C<3>}	C(N[5]C[5]N[5])(OC)(O)	121.0630	0.000	1	121.0630	0.000	1	121.0630	0.000	1	121.0630	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:3:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]C)(H)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]C)(H){3|C<3>,3|H<1>}	C(N[5]C[5]N[5])(OC)(O)	119.4960	0.515	3	119.4960	0.265	3	119.4960	0.265	3	119.4960	0.265	3	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:3:2:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[6a]-3:N[5]-3:N[5]-3:Ge-2:	C[6a]-3:N[5]-3:N-2:	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(GeF)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(GeF){2|C<3>,2|F<1>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a])	119.0180	0.000	1	119.0180	0.000	1	119.0180	0.000	1	119.0180	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	3:3:4:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO)	C[5](C[5]C[5]C)(N[5]N[5]C)(CH3)(H)	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO){2|C<4>}	C[5](C[5]C[5]C)(N[5]N[5]C)(CH3)(H){1|C<3>,1|C<4>}	C(N[5]C[5]N[5])(OC)(O)	117.9350	0.000	1	117.9350	0.000	1	117.9350	0.000	1	117.9350	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(N[5]C[5]C)(COO)	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2{1|C<3>,2|H<1>}	C(N[5]C[5]N[5])(OC)(O)	122.3000	0.757	2	122.3000	0.572	2	120.8770	6.361	3	120.8770	6.361	3	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]HH)(N[5]C[5]S)(COO)	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2	C(N[5]C[5]N[5])(OC)(O)	N[5](C[5]C[5]HH)(N[5]C[5]S)(COO){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2{1|C<3>,1|H<1>,1|S<4>}	C(N[5]C[5]N[5])(OC)(O)	118.0310	0.000	1	118.0310	0.000	1	120.8770	6.361	3	120.8770	6.361	3	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-3:N[5]-3:H-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[6]C[6]2)(N[5]C[5]2)(H)	121.9157	3.112	3	121.9157	9.685	3	121.9157	9.685	3	120.8973	4.929	10	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	117.2370	0.000	1	117.2370	0.000	1	117.2370	0.000	1	120.8973	4.929	10	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:Br-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CBrC)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]C)(Br)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CBrC){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CC[6a]C)(Br)	121.4470	0.000	1	121.4470	0.000	1	121.4470	0.000	1	120.8973	4.929	10	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:Cl-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CClC)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CC[6a]C)(Cl)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CClC){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CC[6a]C)(Cl)	120.7910	0.000	1	120.7910	0.000	1	120.7910	0.000	1	120.8973	4.929	10	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(CBrC)(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(N[5]C[5]2)(CBrC)(O)	118.7770	0.000	1	118.7770	0.000	1	118.7770	0.000	1	120.8973	4.929	10	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[3,5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:	N[5](C[5]C[3,5,5]HH)(N[5]C[5,5]H)(CC[6a]O)	C[5](C[3,5,5]C[3,5]C[5,5]C[3])(N[5]N[5]C)(H)2	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	N[5](C[5]C[3,5,5]HH)(N[5]C[5,5]H)(CC[6a]O){4|C<4>}	C[5](C[3,5,5]C[3,5]C[5,5]C[3])(N[5]N[5]C)(H)2{1|Si<4>,3|C<4>,3|H<1>}	C(N[5]C[5]N[5])(C[6a]C[6a]2)(O)	120.8950	0.000	1	120.8950	0.000	1	120.8950	0.000	1	120.8973	4.929	10	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2	C(N[5]C[5]N[5])2(O)	N[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]C)(H)2{1|C<3>,2|H<1>}	C(N[5]C[5]N[5])2(O)	122.0395	1.032	2	122.0395	1.064	2	122.0395	1.064	2	120.8973	4.929	10	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:1:1:	3:4:3:	C[5]-4:C-3:C[5]-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-3:C[3]-4:N[5]-3:	N[5](C[5]C[5]HH)(CC[3]C[6])(C[5]O[5]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2	C(C[6]N[6]O[6])(C[3]C[3]2H)(N[5]C[5]2)	N[5](C[5]C[5]HH)(CC[3]C[6])(C[5]O[5]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>}	C(C[6]N[6]O[6])(C[3]C[3]2H)(N[5]C[5]2)	122.0480	0.000	1	122.0480	0.000	1	122.0480	0.000	1	122.0480	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]O)	C[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]O){1|O<2>,2|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|O<1>,4|C<3>,4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	118.4860	0.000	1	118.4860	0.000	1	118.4860	0.000	1	119.1410	0.858	2	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	119.7960	0.000	1	119.7960	0.000	1	119.7960	0.000	1	119.1410	0.858	2	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6]-3:N[5]-3:H-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]H)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(CH3)(H)	C(C[6]C[6]2)(N[5]C[5]2)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(CH3)(H){1|O<1>,2|C<3>}	C(C[6]C[6]2)(N[5]C[5]2)(H)	118.6300	0.000	1	118.6300	0.000	1	118.6300	0.000	1	120.5480	5.696	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CC[6a]Ge)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[5]C[5]2)(CC[6a]Ge)(H)	126.0910	0.000	1	126.0910	0.000	1	121.3473	17.550	3	120.5480	5.696	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CC[6a]Si)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[5]C[5]2)(CC[6a]Si)(H)	118.1550	0.000	1	118.1550	0.000	1	121.3473	17.550	3	120.5480	5.696	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:H-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)(CC[6a]C)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H){1|O<1>}	C(N[5]C[5]2)(CC[6a]C)(H)	119.7960	0.000	1	119.7960	0.000	1	121.3473	17.550	3	120.5480	5.696	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CCC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(N[5]C[5]2)(CCC)(O)	121.2795	0.436	2	121.2795	0.190	2	120.5892	1.482	4	120.5480	5.696	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CCC)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[5]C[5]2)(CCC)(O)	118.8150	0.000	1	118.8150	0.000	1	120.5892	1.482	4	120.5480	5.696	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CCS)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[5]C[5]2)(CCS)(O)	120.9830	0.000	1	120.9830	0.000	1	120.5892	1.482	4	120.5480	5.696	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[6]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[6]C[6,6a]C[6])(N[5]C[5]2)(O)	119.9030	0.000	1	119.9030	0.000	1	119.9030	0.000	1	120.5480	5.696	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:O-2:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CCC)(OSi)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(N[5]C[5]2)(CCC)(OSi)	123.9770	0.000	1	123.9770	0.000	1	121.9750	8.016	2	121.9750	8.016	2	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:3:3:	4:3:4:1:	3:3:2:	C[5]-4:C[5]-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-3:O-2:	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(CC[6a]I)(OC)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C(N[5]C[5]2)(CC[6a]I)(OC)	119.9730	0.000	1	119.9730	0.000	1	121.9750	8.016	2	121.9750	8.016	2	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:S[5]-2:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]S[5]HH)(COO)	C[5](N[5]C[5]C)(S[5]C[5])(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]S[5]HH)(COO){1|C<4>,1|N<3>,3|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	121.4200	0.000	1	121.4200	0.000	1	121.4200	0.000	1	121.4200	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]O)	C[5](N[5]C[5]C)(O[5]C[5])(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]O){1|O<1>}	C[5](N[5]C[5]C)(O[5]C[5])(H)2{1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.9730	0.000	1	123.9730	0.000	1	123.9730	0.000	1	123.9730	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5a]O)	C[5](N[5]C[5]C)(O[5]C[5])(CC3)(H)	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5a]O){1|C<4>,1|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CC3)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	118.4040	0.000	1	118.4040	0.000	1	118.4040	0.000	1	119.1480	0.567	6	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O)	C[5](N[5]C[5]C)(O[5]C[5])(CC3)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O){1|O<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CC3)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	118.9503	0.527	3	119.2968	0.543	5	119.2968	0.543	5	119.1480	0.567	6	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:2:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:O[5]-2:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O)	C[5](N[5]C[5]C)(O[5]C[5])(CC3)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O){2|H<1>}	C[5](N[5]C[5]C)(O[5]C[5])(CC3)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	119.8165	0.845	2	119.2968	0.543	5	119.2968	0.543	5	119.1480	0.567	6	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:2:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|O<2>,3|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	118.3760	0.000	1	118.3760	0.000	1	118.3760	0.000	1	118.3760	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	N[5,5]-3:C[6a]-3:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]N[5,5]C[6a]H)(COO)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(N[5]C[5,5]C)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]N[5,5]C[6a]H)(COO){1|C<4>,1|N<3>,1|O<1>,5|C<3>}	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(N[5]C[5,5]C)(H){1|C<4>,4|H<1>,5|C<3>}	C(N[5]C[5,5]C[5])(OC)(O)	126.1890	0.000	1	126.1890	0.000	1	126.1890	0.000	1	126.1890	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]CH)(COO)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(COO){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|H<1>,2|C<4>}	C(N[5]C[5]2)(OC)(O)	119.8880	0.000	1	119.8880	0.000	1	119.8880	0.000	1	119.4705	0.349	2	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	N[5]-3:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]CH)(COO)	C[5](N[5]C[5]C)2(CC3)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(COO){1|C<4>,1|O<1>}	C[5](N[5]C[5]C)2(CC3)(H){1|C<4>,1|H<1>,1|O<1>}	C(N[5]C[5]2)(OC)(O)	119.0530	0.000	1	119.0530	0.000	1	119.0530	0.000	1	119.4705	0.349	2	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O){1|O<1>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	125.9190	0.000	2	125.9190	0.000	2	123.4958	8.574	4	123.4958	8.574	4	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O){1|O<1>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	122.1290	0.000	1	122.1290	0.000	1	123.4958	8.574	4	123.4958	8.574	4	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]O)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCCH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]O){1|O<1>}	C[5](C[5]O[5]O)(N[5]C[5]C)(CCCH)(H){2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	120.0160	0.000	1	120.0160	0.000	1	123.4958	8.574	4	123.4958	8.574	4	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO){3|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	120.2590	0.000	1	120.2590	0.000	1	120.2590	0.000	1	120.2590	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	117.5165	0.265	2	117.5165	0.070	2	121.5457	22.530	4	121.5457	22.530	4	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){3|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	126.7110	0.000	1	126.7110	0.000	1	121.5457	22.530	4	121.5457	22.530	4	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	124.4390	0.000	1	124.4390	0.000	1	121.5457	22.530	4	121.5457	22.530	4	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[6]-3:N[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]C[6]H)(C[5]C[6]N[5]H)(CCO)	C[5](C[6]C[6]N[6])(N[5]C[5]FeC)(N[5]C[5]C)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]C[6]H)(C[5]C[6]N[5]H)(CCO){1|Fe<6>,1|C<4>,1|H<1>,2|N<3>,3|C<3>}	C[5](C[6]C[6]N[6])(N[5]C[5]FeC)(N[5]C[5]C)(H){3|H<1>,4|C<3>}	C(N[5]C[5]2)(CH3)(O)	117.0410	0.000	1	117.0410	0.000	1	117.0410	0.000	1	117.0410	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[3,5]-4:C[5]-4:C-3:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[3,5]C[3,5,6]C[3]C)(C[5]C[5,6]HH)(COO)	C[5](C[5,6]C[3,5,6]N[6]H)(N[5]C[3,5]C)(H)2	C(N[5]C[3,5]C[5])(OC)(O)	N[5](C[3,5]C[3,5,6]C[3]C)(C[5]C[5,6]HH)(COO){1|C<3>,1|N<3>,3|H<1>}	C[5](C[5,6]C[3,5,6]N[6]H)(N[5]C[3,5]C)(H)2{1|C<4>,1|H<1>,3|C<3>}	C(N[5]C[3,5]C[5])(OC)(O)	116.9000	0.000	1	116.9000	0.000	1	116.9000	0.000	1	119.9559	6.257	12	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[4,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HH)(COO)	C[5](C[5]C[4,5]CC)(N[5]C[4,5]C)(H)2	C(N[5]C[4,5]C[5])(OC)(O)	N[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,3|C<4>}	C[5](C[5]C[4,5]CC)(N[5]C[4,5]C)(H)2{1|C<3>,1|C<4>,2|O<2>}	C(N[5]C[4,5]C[5])(OC)(O)	117.9927	0.401	3	117.9927	0.161	3	117.9927	0.161	3	119.9559	6.257	12	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{1|C<4>,1|O<2>,2|H<1>}	C(N[5]C[5,6]C[5])(OC)(O)	119.1720	0.000	1	119.3330	0.052	2	119.3330	0.052	2	119.9559	6.257	12	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(OC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){3|C<3>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{1|C<4>,1|H<1>,2|C<3>}	C(N[5]C[5,6]C[5])(OC)(O)	119.4940	0.000	1	119.3330	0.052	2	119.3330	0.052	2	119.9559	6.257	12	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	121.9440	0.000	1	121.9440	0.000	1	121.6545	5.892	6	119.9559	6.257	12	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	122.7857	0.600	4	121.5966	7.340	5	121.6545	5.892	6	119.9559	6.257	12	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	116.8400	0.000	1	121.5966	7.340	5	121.6545	5.892	6	119.9559	6.257	12	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(C[6a]C[6a]N[6a])(N[5]C[5,6]C[5])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]O){3|C<4>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{1|H<1>,3|C<4>}	C(C[6a]C[6a]N[6a])(N[5]C[5,6]C[5])(O)	124.8280	0.000	1	124.8280	0.000	1	124.8280	0.000	1	123.6065	7.604	10	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CNO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2	C(N[5]C[5,6]C[5])(NCC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CNO){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{1|C<3>,1|C<4>,1|H<1>}	C(N[5]C[5,6]C[5])(NCC)(O)	124.7690	0.000	1	124.7690	0.000	1	124.7690	0.000	1	123.6065	7.604	10	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(C[6]C[6]2)(N[5]C[5]2)(O)	122.6680	0.000	1	122.6680	0.000	1	122.6680	0.000	1	123.6065	7.604	10	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	127.2700	0.000	1	127.2700	0.000	1	124.6022	15.079	4	123.6065	7.604	10	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]HS)(CC[6a]O)	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HS)(CC[6a]O){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|S<4>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	126.1535	0.103	2	126.1535	0.011	2	124.6022	15.079	4	123.6065	7.604	10	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	118.8320	0.000	1	118.8320	0.000	1	124.6022	15.079	4	123.6065	7.604	10	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	C[5](C[5]C[6a]2C[5])(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){2|C<3>,2|H<1>}	C[5](C[5]C[6a]2C[5])(N[5]C[5]C)(H)2{1|C<4>,3|H<1>,4|C<3>}	C(N[5]C[5]2)(NCH)(O)	119.8970	0.000	1	119.8970	0.000	1	119.8970	0.000	1	123.6065	7.604	10	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)2(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	C(N[5]C[5]2)2(O)	122.7470	0.520	2	122.7470	0.271	2	122.7470	0.271	2	123.6065	7.604	10	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:3:3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:N-3:	N[5](C[5]C[5]HH)2(CNN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2	C(N[5]C[5]2)(NCu2)(NCC)	N[5](C[5]C[5]HH)2(CNN){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>}	C(N[5]C[5]2)(NCu2)(NCC)	121.8850	2.264	2	121.8850	5.126	2	121.8850	5.126	2	121.8850	5.126	2	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:1:1:	3:4:1:	C[5,5,6]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(CCO)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]C)(H)2	C(N[5]C[5,5,6]C[5])(CC[6]HH)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(CCO){2|C<4>,3|C<3>,4|H<1>}	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]C)(H)2{1|C<3>,1|N<3>,2|C<4>}	C(N[5]C[5,5,6]C[5])(CC[6]HH)(O)	112.1670	0.000	1	112.1670	0.000	1	112.1670	0.000	1	112.1670	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:2:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:N-2:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HN)(CNO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NN)(H)	C(N[5]C[5]2)(NC[6a]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HN)(CNO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(NN)(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(NC[6a]2)(O)	118.3430	0.000	1	118.3430	0.000	1	118.3430	0.000	1	118.3430	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]CH)(COO)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5]C)(COO)(H)	C(N[5]C[5,5]C[5])(OC)(O)	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]CH)(COO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	C(N[5]C[5,5]C[5])(OC)(O)	118.0450	0.000	1	118.0450	0.000	1	118.0450	0.000	1	120.5068	2.157	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	120.0220	1.187	4	120.0220	1.409	4	120.8145	1.492	8	120.5068	2.157	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HP)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HP)(COO){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|P<4>,2|H<1>}	C(N[5]C[5]2)(OC)(O)	121.7310	0.000	1	121.7310	0.000	1	120.8145	1.492	8	120.5068	2.157	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HS)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HS)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|S<4>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	120.6850	0.000	1	120.6850	0.000	1	120.8145	1.492	8	120.5068	2.157	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO){3|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H){3|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	121.9550	0.000	1	121.9550	0.000	1	120.8145	1.492	8	120.5068	2.157	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,1|H<1>}	C(N[5]C[5]2)(OC)(O)	122.0570	0.000	1	122.0570	0.000	1	120.8145	1.492	8	120.5068	2.157	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5]ClC)(C[6a]C[6a]2)(N[5]C[5]C)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|Cl<1>,1|C<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5]ClC)(C[6a]C[6a]2)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	124.6800	0.000	1	124.6800	0.000	1	124.6800	0.000	1	121.8180	14.899	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[5a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5a]O)	C[5](C[5]O[5]CH)(N[5]C[5]C)(COO)(H)	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5a]O){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	123.6110	0.000	1	123.6110	0.000	1	123.6110	0.000	1	121.8180	14.899	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	115.7100	0.000	1	115.7100	0.000	1	120.1192	11.960	6	121.8180	14.899	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)2(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)2(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.0540	0.000	1	123.0540	0.000	1	120.1192	11.960	6	121.8180	14.899	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	123.1640	0.684	2	123.1640	0.469	2	120.1192	11.960	6	121.8180	14.899	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|Cl<1>,1|C<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|Cl<1>,1|C<2>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	118.8330	0.000	1	118.8330	0.000	1	120.1192	11.960	6	121.8180	14.899	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){3|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	116.7900	0.000	1	116.7900	0.000	1	120.1192	11.960	6	121.8180	14.899	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HN)(CNO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	C(N[5]C[5]2)(NC[6a]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HN)(CNO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|N<2>,3|H<1>}	C(N[5]C[5]2)(NC[6a]2)(O)	127.3560	0.000	1	127.3560	0.000	1	127.3560	0.000	1	121.8180	14.899	9	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:3:2:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:N-3:N-2:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CNN)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(CNO)(H)	C(N[5]C[5,5]C[5])(NC[6]H)(NC[6])	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CNN){2|C<4>,5|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(CNO)(H){2|C<4>,2|H<1>}	C(N[5]C[5,5]C[5])(NC[6]H)(NC[6])	117.7860	0.000	1	117.7860	0.000	1	117.7860	0.000	1	117.7860	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:3:1:	3:4:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:	N[5](C[5]C[5]C[6]H)(C[5]C[6]N[5]H)(CCO)	C[5](C[5]C[6a]N[5]H)(C[6]C[6]N[6])(N[5]C[5]C)(H)	C(N[5]C[5]2)(CH3)(O)	N[5](C[5]C[5]C[6]H)(C[5]C[6]N[5]H)(CCO){1|Fe<6>,1|C<4>,1|H<1>,2|N<3>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[6]C[6]N[6])(N[5]C[5]C)(H){1|Fe<6>,1|C<4>,1|N<2>,2|H<1>,4|C<3>}	C(N[5]C[5]2)(CH3)(O)	124.4680	0.000	1	124.4680	0.000	1	124.4680	0.000	1	124.4680	0.000	1	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CO)(H){4|H<1>}	C(N[5]C[5]2)(OC)(O)	125.1220	0.000	1	125.1220	0.000	1	125.1220	0.000	1	121.0433	15.140	3	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:P-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HP)(COO)	C[5](C[5]C[5]CH)(N[5]C[5]C)(PO3)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HP)(COO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]C)(PO3)(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	120.6360	0.000	1	120.6360	0.000	1	120.6360	0.000	1	121.0433	15.140	3	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:S-4:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HS)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(SC[6a]OO)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HS)(COO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(SC[6a]OO)(H){1|C<3>,3|H<1>}	C(N[5]C[5]2)(OC)(O)	117.3720	0.000	1	117.3720	0.000	1	117.3720	0.000	1	121.0433	15.140	3	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]2O)(H)	C(C[6]C[6]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]2O)(H){4|H<1>}	C(C[6]C[6]2)(N[5]C[5]2)(O)	118.6430	0.000	1	118.6430	0.000	1	118.6430	0.000	1	119.4594	3.983	13	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[6a]O){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CH3)(H){1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	121.2035	0.298	2	121.2035	0.089	2	119.0991	3.310	7	119.4594	3.983	13	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)2(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)2(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H){1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	118.9730	0.000	1	118.9730	0.000	1	119.0991	3.310	7	119.4594	3.983	13	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)2(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]CC)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]CH)2(CC[6a]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]CC)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	118.0785	1.498	4	118.0785	2.244	4	119.0991	3.310	7	119.4594	3.983	13	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:N-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CAuHH)(H)	C(N[5]C[5]2)(NCH)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CAuHH)(H){2|C<3>,2|H<1>}	C(N[5]C[5]2)(NCH)(O)	124.2850	0.000	1	124.2850	0.000	1	124.2850	0.000	1	119.4594	3.983	13	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:N[5]-3:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H)	C(N[5]C[5]2)2(O)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CN[5]O){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(H){4|H<1>}	C(N[5]C[5]2)2(O)	118.3055	0.204	2	118.3055	0.042	2	118.3055	0.042	2	119.4594	3.983	13	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:3:4:1:	3:3:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:S-4:H-1:	C[6a]-3:N[5]-3:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]HS)(CC[6a]O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	N[5](C[5]C[5]HH)(C[5]C[5]HS)(CC[6a]O){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]C)(SC[6a]OO)(H){2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(N[5]C[5]2)(O)	119.8695	0.183	2	119.8695	0.034	2	119.8695	0.034	2	119.4594	3.983	13	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5,6]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(COO)	C[5](C[5,6]C[5,6]C[6]O[5])(C[5]C[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(COO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]O[5])(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<4>,3|C<3>,6|H<1>}	C(N[5]C[5]2)(OC)(O)	119.6350	0.000	1	119.6350	0.000	1	119.6350	0.000	1	118.7455	1.582	2	120.6701	8.609	160	120.9126	10.459	263
542	474	930	0:SP3_SP2_SP3	N[5]	C[5]	C	4:4:3:	4:4:3:1:	3:2:1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:O-2:O-1:	N[5](C[5]C[5]2H)(C[5]S[5]HH)(COO)	C[5](C[5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]C)(H)	C(N[5]C[5]2)(OC)(O)	N[5](C[5]C[5]2H)(C[5]S[5]HH)(COO){1|C<4>,1|N<3>,3|H<1>}	C[5](C[5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]C)(H){1|O<2>,2|C<3>,4|H<1>}	C(N[5]C[5]2)(OC)(O)	117.8560	0.000	1	117.8560	0.000	1	117.8560	0.000	1	118.7455	1.582	2	120.6701	8.609	160	120.9126	10.459	263