78	78	654	3:SP3_SP3_SP3	Se[3]	Se[3]	B[3]	4:2:	4:2:	2:2:3:4:	B[3]-4:Se[3]-2:	B[3]-4:Se[3]-2:	Se[3]-2:Se[3]-2:C[5]-3:C-4:	Se[3](B[3]Se[3]C[5]C)(Se[3]B[3])	Se[3](B[3]Se[3]C[5]C)(Se[3]B[3])	B[3](Se[3]Se[3])2(C[5]N[5]2)(CC3)	Se[3](B[3]Se[3]C[5]C)(Se[3]B[3]){2|N<3>}	Se[3](B[3]Se[3]C[5]C)(Se[3]B[3]){2|N<3>}	B[3](Se[3]Se[3])2(C[5]N[5]2)(CC3){2|C<3>,2|C<4>}	55.4033	0.056	2	55.4033	0.003	2	55.4033	0.003	2	55.4033	0.003	2	55.4033	0.003	2	55.4033	0.003	2
78	852	852	3:SP3_SP3_SP3	Se[3]	P[3]	P[3]	3:3:	5:3:2:	5:3:2:	P[3]-3:P[3]-3:	C[3x3,4,3x5,14x6]-5:P[3]-3:Se[3]-2:	C[3x3,4,3x5,14x6]-5:P[3]-3:Se[3]-2:	Se[3](P[3]C[3x3,4,3x5,14x6]P[3])2	P[3](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(P[3]C[3x3,4,3x5,14x6]Se[3])(Se[3]P[3])	P[3](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(P[3]C[3x3,4,3x5,14x6]Se[3])(Se[3]P[3])	Se[3](P[3]C[3x3,4,3x5,14x6]P[3])2{8|B<6>}	P[3](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(P[3]C[3x3,4,3x5,14x6]Se[3])(Se[3]P[3]){1|C<5>,4|H<1>,9|B<6>}	P[3](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(P[3]C[3x3,4,3x5,14x6]Se[3])(Se[3]P[3]){1|C<5>,4|H<1>,9|B<6>}	59.8776	0.000	1	59.8776	0.000	1	59.8776	0.000	1	59.8776	0.000	1	59.8776	0.000	1	59.8776	0.000	1
78	872	872	3:SP3_SP3_SP3	Se[3]	Si[3,3]	Si[3,3]	4:4:	4:4:2:4:	4:4:2:4:	Si[3,3]-4:Si[3,3]-4:	Si[3,3]-4:Si[3]-4:Se[3]-2:Si-4:	Si[3,3]-4:Si[3]-4:Se[3]-2:Si-4:	Se[3](Si[3,3]Si[3,3]Si[3]Si)2	Si[3,3](Si[3,3]Se[3]Si[3]Si)(Si[3]Si[3,3]Si2)(Se[3]Si[3,3])(SiC3)	Si[3,3](Si[3,3]Se[3]Si[3]Si)(Si[3]Si[3,3]Si2)(Se[3]Si[3,3])(SiC3)	Se[3](Si[3,3]Si[3,3]Si[3]Si)2{2|Si<4>}	Si[3,3](Si[3,3]Se[3]Si[3]Si)(Si[3]Si[3,3]Si2)(Se[3]Si[3,3])(SiC3)	Si[3,3](Si[3,3]Se[3]Si[3]Si)(Si[3]Si[3,3]Si2)(Se[3]Si[3,3])(SiC3)	57.5417	0.000	1	57.5417	0.000	1	57.5417	0.000	1	57.5417	0.000	1	57.5417	0.000	1	57.5417	0.000	1
82	490	542	0:SPD5_SP2_SP3	Ga[5,6,6]	C	N[5,6]	3:3:2:2:4:	5:1:1:1:	5:4:3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:C-4:	Ga[5,6,6]-5:H-1:H-1:H-1:	Ga[5,6,6]-5:C[5]-4:C[6]-3:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6])2(CH3)	C(Ga[5,6,6]N[5,6]2O[6]2)(H)3	N[5,6](Ga[5,6,6]N[5,6]O[6]2C)(C[5]C[5]HH)(C[6]C[6]C)	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6])2(CH3){2|C<4>,4|C<3>,4|H<1>}	C(Ga[5,6,6]N[5,6]2O[6]2)(H)3	N[5,6](Ga[5,6,6]N[5,6]O[6]2C)(C[5]C[5]HH)(C[6]C[6]C){3|C<3>,3|H<1>}	109.5245	0.872	2	109.5245	0.760	2	109.5245	0.760	2	109.5245	0.760	2	109.5245	0.760	2	109.5245	0.760	2
82	490	622	0:SPD5_SP2_SP3	Ga[5,6,6]	C	O[6]	3:3:2:2:4:	5:1:1:1:	5:3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:C-4:	Ga[5,6,6]-5:H-1:H-1:H-1:	Ga[5,6,6]-5:C[6]-3:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6])2(CH3)	C(Ga[5,6,6]N[5,6]2O[6]2)(H)3	O[6](Ga[5,6,6]N[5,6]2O[6]C)(C[6]C[6a]C[6])	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6])2(CH3){2|C<4>,4|C<3>,4|H<1>}	C(Ga[5,6,6]N[5,6]2O[6]2)(H)3	O[6](Ga[5,6,6]N[5,6]2O[6]C)(C[6]C[6a]C[6]){1|H<1>,2|C<4>,5|C<3>}	107.5245	0.370	2	107.5245	0.137	2	107.5245	0.137	2	107.5245	0.137	2	107.5245	0.137	2	107.5245	0.137	2
82	542	542	0:SPD5_SP2_SP2	Ga[3x5]	N[5,5]	N[5]	3:3:3:2:2:	5:3:2:	5:2:3:	N[5,6]-3:N[5,5]-3:N[5]-3:S[5]-2:S[5]-2:	Ga[3x5]-5:C[5]-3:N[5]-2:	Ga[3x5]-5:N[5]-2:C-3:	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2	N[5,5](Ga[3x5]N[5,6]N[5]S[5]2)(C[5]C[5,6]C)(N[5]C[5])	N[5](Ga[3x5]N[5,5]N[5,6]S[5]2)(N[5]C[5])(CC[6a]C)	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2{1|C<4>,1|H<1>,2|C<3>,2|N<3>}	N[5,5](Ga[3x5]N[5,6]N[5]S[5]2)(C[5]C[5,6]C)(N[5]C[5]){1|N<2>,1|N<3>,4|C<3>}	N[5](Ga[3x5]N[5,5]N[5,6]S[5]2)(N[5]C[5])(CC[6a]C){1|N<2>,1|N<3>,4|C<3>}	166.8780	0.000	1	166.8780	0.000	1	166.8780	0.000	1	166.8780	0.000	1	166.8780	0.000	1	142.7376	790.448	19
82	542	542	0:SPD5_SP2_SP2	Ga[3x5]	N[5,6]	N[5]	3:3:3:2:2:	5:3:3:	5:2:3:	N[5,6]-3:N[5,5]-3:N[5]-3:S[5]-2:S[5]-2:	Ga[3x5]-5:C[5,6]-3:C[6]-3:	Ga[3x5]-5:N[5]-2:C-3:	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2	N[5,6](Ga[3x5]N[5,5]N[5]S[5]2)(C[5,6]C[5]C[6])(C[6]C[6]H)	N[5](Ga[3x5]N[5,5]N[5,6]S[5]2)(N[5]C[5])(CC[6a]C)	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2{1|C<4>,1|H<1>,2|C<3>,2|N<3>}	N[5,6](Ga[3x5]N[5,5]N[5]S[5]2)(C[5,6]C[5]C[6])(C[6]C[6]H){1|C<4>,2|H<1>,3|C<3>,3|N<2>}	N[5](Ga[3x5]N[5,5]N[5,6]S[5]2)(N[5]C[5])(CC[6a]C){1|N<2>,1|N<3>,4|C<3>}	100.5250	0.000	1	100.5250	0.000	1	100.5250	0.000	1	100.5250	0.000	1	100.5250	0.000	1	142.7376	790.448	19
82	542	542	0:SPD5_SP2_SP2	Ga[5,5]	N[5,5]	N[5,5]	3:3:3:1:1:	5:3:3:	5:3:3:	N[5,5]-3:N[5,5]-3:N[5,5,6]-3:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6a]-3:C[5,5]-3:	Ga[5,5]-5:C[5,6a]-3:C[5,5]-3:	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2	N[5,5](Ga[5,5]N[5,5,6]N[5,5]Cl2)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]N[5])	N[5,5](Ga[5,5]N[5,5,6]N[5,5]Cl2)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]N[5])	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2{2|N<3>,6|C<3>}	N[5,5](Ga[5,5]N[5,5,6]N[5,5]Cl2)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]N[5]){1|C<4>,1|H<1>,6|C<3>}	N[5,5](Ga[5,5]N[5,5,6]N[5,5]Cl2)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]N[5]){1|C<4>,1|H<1>,6|C<3>}	151.9160	0.601	2	151.9160	0.361	2	151.9643	0.188	3	151.9643	0.188	3	151.9643	0.188	3	142.7376	790.448	19
82	542	542	0:SPD5_SP2_SP2	Ga[5,5]	N[5,5]	N[5,5]	3:3:3:1:1:	5:3:3:	5:3:3:	N[5,5]-3:N[5,5]-3:N[5,5,6]-3:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6a]-3:C[5,5]-3:	Ga[5,5]-5:C[5,6a]-3:C[5,5]-3:	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2	N[5,5](Ga[5,5]N[5,5,6]N[5,5]Cl2)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]O[5])	N[5,5](Ga[5,5]N[5,5,6]N[5,5]Cl2)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]O[5])	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2{2|O<2>,6|C<3>}	N[5,5](Ga[5,5]N[5,5,6]N[5,5]Cl2)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]O[5]){1|H<1>,6|C<3>}	N[5,5](Ga[5,5]N[5,5,6]N[5,5]Cl2)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]O[5]){1|H<1>,6|C<3>}	152.0610	0.000	1	152.0610	0.000	1	151.9643	0.188	3	151.9643	0.188	3	151.9643	0.188	3	142.7376	790.448	19
82	542	542	0:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5,6]	3:3:2:2:2:	3:5:3:	3:5:3:	N[5,6]-3:N[5,6]-3:O[5]-2:O[5]-2:O-2:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(OC[6a])	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2O)(C[6]C[6]C)	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2O)(C[6]C[6]C)	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(OC[6a]){2|C<4>,6|C<3>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2O)(C[6]C[6]C){1|H<1>,6|C<3>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2O)(C[6]C[6]C){1|H<1>,6|C<3>}	171.3773	2.531	3	171.3773	6.405	3	171.3773	6.405	3	171.3773	6.405	3	156.3365	585.178	9	142.7376	790.448	19
82	542	542	0:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5,6]	3:3:3:1:1:	5:3:3:	5:3:3:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(Cl)2	N[5,6](Ga[5,5]N[5,5,6]N[5,6]Cl2)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	N[5,6](Ga[5,5]N[5,5,6]N[5,6]Cl2)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(Cl)2{2|H<1>,6|C<3>}	N[5,6](Ga[5,5]N[5,5,6]N[5,6]Cl2)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	N[5,6](Ga[5,5]N[5,5,6]N[5,6]Cl2)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	155.1610	0.000	1	155.1610	0.000	1	155.1610	0.000	1	154.5190	0.441	3	156.3365	585.178	9	142.7376	790.448	19
82	542	542	0:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5,6]	3:3:3:1:1:	5:3:3:	5:3:3:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:F-1:F-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(F)2	N[5,6](Ga[5,5]N[5,5,6]N[5,6]FF)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	N[5,6](Ga[5,5]N[5,5,6]N[5,6]FF)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(F)2{2|H<1>,6|C<3>}	N[5,6](Ga[5,5]N[5,5,6]N[5,6]FF)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	N[5,6](Ga[5,5]N[5,5,6]N[5,6]FF)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	153.8350	0.000	1	153.8350	0.000	1	153.8350	0.000	1	154.5190	0.441	3	156.3365	585.178	9	142.7376	790.448	19
82	542	542	0:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5,6]	3:3:3:1:1:	5:3:3:	5:3:3:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:I-1:I-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(I)2	N[5,6](Ga[5,5]N[5,5,6]N[5,6]II)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	N[5,6](Ga[5,5]N[5,5,6]N[5,6]II)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(I)2{2|H<1>,6|C<3>}	N[5,6](Ga[5,5]N[5,5,6]N[5,6]II)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	N[5,6](Ga[5,5]N[5,5,6]N[5,6]II)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	154.5610	0.000	1	154.5610	0.000	1	154.5610	0.000	1	154.5190	0.441	3	156.3365	585.178	9	142.7376	790.448	19
82	542	542	0:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5,6]	3:3:3:2:2:	3:5:3:	3:5:3:	N[5,6]-3:N[5,6]-3:N[5,6]-3:O[5]-2:O-2:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	Ga[5,5](N[5,6]C[5,6,6a]C[6])3(O[5]C[5,6a])(OC[6a])	N[5,6](C[5,6,6a]C[5,6,6a]C[6,6a])(Ga[5,5]N[5,6]2O[5]O)(C[6]C[6]H)	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]2O[5]O)(C[6]C[6]C)	Ga[5,5](N[5,6]C[5,6,6a]C[6])3(O[5]C[5,6a])(OC[6a]){1|C<4>,2|H<1>,7|C<3>}	N[5,6](C[5,6,6a]C[5,6,6a]C[6,6a])(Ga[5,5]N[5,6]2O[5]O)(C[6]C[6]H){1|H<1>,7|C<3>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]2O[5]O)(C[6]C[6]C){1|H<1>,7|C<3>}	131.4766	51.402	2	131.4766	2642.122	2	131.4766	2642.122	2	131.4766	2642.122	2	156.3365	585.178	9	142.7376	790.448	19
82	542	542	0:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5,6]	3:3:3:3:2:	5:3:3:	5:3:3:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:S-2:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(SC)	N[5,6](Ga[5,5]N[5,6]N[5]2S)(C[5,6]C[5]C[6])(C[6]C[6]H)	N[5,6](Ga[5,5]N[5,6]N[5]2S)(C[5,6]C[5]C[6])(C[6]C[6]H)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(SC){4|H<1>,8|C<3>}	N[5,6](Ga[5,5]N[5,6]N[5]2S)(C[5,6]C[5]C[6])(C[6]C[6]H){3|H<1>,6|C<3>}	N[5,6](Ga[5,5]N[5,6]N[5]2S)(C[5,6]C[5]C[6])(C[6]C[6]H){3|H<1>,6|C<3>}	166.3860	0.000	1	166.3860	0.000	1	166.3860	0.000	1	166.3860	0.000	1	156.3365	585.178	9	142.7376	790.448	19
82	542	542	0:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5]	3:3:3:3:2:	5:3:3:	5:3:3:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:S-2:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5]-3:C[6a]-3:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(SC)	N[5,6](Ga[5,5]N[5,6]N[5]2S)(C[5,6]C[5]C[6])(C[6]C[6]H)	N[5](Ga[5,5]N[5,6]2N[5]S)(C[5]C[5,6]H)(C[6a]C[6a]2)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(SC){4|H<1>,8|C<3>}	N[5,6](Ga[5,5]N[5,6]N[5]2S)(C[5,6]C[5]C[6])(C[6]C[6]H){3|H<1>,6|C<3>}	N[5](Ga[5,5]N[5,6]2N[5]S)(C[5]C[5,6]H)(C[6a]C[6a]2){2|C<4>,8|C<3>}	93.7877	0.573	2	93.7877	0.328	2	93.7877	0.328	2	93.7877	0.328	2	93.7877	0.328	2	142.7376	790.448	19
82	542	542	0:SPD5_SP2_SP2	Ga[5,5]	N[5]	N[5]	3:3:2:2:2:	3:5:3:	3:5:3:	N[5]-3:N[5]-3:O[5]-2:O[5]-2:N-2:	C[5,6a]-3:Ga[5,5]-5:C[6a]-3:	C[5,6a]-3:Ga[5,5]-5:C[6a]-3:	Ga[5,5](N[5]C[5,6a]C[6a])2(O[5]C[5,6a])2(NC)	N[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]O[5]2N)(C[6a]C[6a]2)	N[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]O[5]2N)(C[6a]C[6a]2)	Ga[5,5](N[5]C[5,6a]C[6a])2(O[5]C[5,6a])2(NC){8|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]O[5]2N)(C[6a]C[6a]2){1|H<1>,2|C<4>,7|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]O[5]2N)(C[6a]C[6a]2){1|H<1>,2|C<4>,7|C<3>}	135.0570	0.540	2	135.0570	0.292	2	135.0570	0.292	2	135.0570	0.292	2	131.3717	40.891	3	142.7376	790.448	19
82	542	542	0:SPD5_SP2_SP2	Ga[5,5]	N[5]	N[5]	3:3:3:3:2:	5:3:3:	5:3:3:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:S-2:	Ga[5,5]-5:C[5]-3:C[6a]-3:	Ga[5,5]-5:C[5]-3:C[6a]-3:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(SC)	N[5](Ga[5,5]N[5,6]2N[5]S)(C[5]C[5,6]H)(C[6a]C[6a]2)	N[5](Ga[5,5]N[5,6]2N[5]S)(C[5]C[5,6]H)(C[6a]C[6a]2)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(SC){4|H<1>,8|C<3>}	N[5](Ga[5,5]N[5,6]2N[5]S)(C[5]C[5,6]H)(C[6a]C[6a]2){2|C<4>,8|C<3>}	N[5](Ga[5,5]N[5,6]2N[5]S)(C[5]C[5,6]H)(C[6a]C[6a]2){2|C<4>,8|C<3>}	124.0010	0.000	1	124.0010	0.000	1	124.0010	0.000	1	124.0010	0.000	1	131.3717	40.891	3	142.7376	790.448	19
82	542	542	5:SPD5_SP2_SP2	Ga[3x5]	N[5,5]	N[5,5]	3:3:2:2:1:	5:3:2:	5:3:2:	N[5,5]-3:N[5,5]-3:S[5]-2:S[5]-2:Cl-1:	Ga[3x5]-5:C[5]-3:N[5]-2:	Ga[3x5]-5:C[5]-3:N[5]-2:	Ga[3x5](N[5,5]C[5]N[5])2(S[5]C[5])2(Cl)	N[5,5](Ga[3x5]N[5,5]S[5]2Cl)(C[5]C[5]C)(N[5]C[5])	N[5,5](Ga[3x5]N[5,5]S[5]2Cl)(C[5]C[5]C)(N[5]C[5])	Ga[3x5](N[5,5]C[5]N[5])2(S[5]C[5])2(Cl){2|C<4>,2|N<3>}	N[5,5](Ga[3x5]N[5,5]S[5]2Cl)(C[5]C[5]C)(N[5]C[5]){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	N[5,5](Ga[3x5]N[5,5]S[5]2Cl)(C[5]C[5]C)(N[5]C[5]){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	76.0904	0.000	1	76.0904	0.000	1	76.0904	0.000	1	76.0904	0.000	1	76.0904	0.000	1	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[3x5]	N[5,6]	N[5,5]	3:3:3:2:2:	5:3:3:	5:3:2:	N[5,6]-3:N[5,5]-3:N[5]-3:S[5]-2:S[5]-2:	Ga[3x5]-5:C[5,6]-3:C[6]-3:	Ga[3x5]-5:C[5]-3:N[5]-2:	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2	N[5,6](Ga[3x5]N[5,5]N[5]S[5]2)(C[5,6]C[5]C[6])(C[6]C[6]H)	N[5,5](Ga[3x5]N[5,6]N[5]S[5]2)(C[5]C[5,6]C)(N[5]C[5])	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2{1|C<4>,1|H<1>,2|C<3>,2|N<3>}	N[5,6](Ga[3x5]N[5,5]N[5]S[5]2)(C[5,6]C[5]C[6])(C[6]C[6]H){1|C<4>,2|H<1>,3|C<3>,3|N<2>}	N[5,5](Ga[3x5]N[5,6]N[5]S[5]2)(C[5]C[5,6]C)(N[5]C[5]){1|N<2>,1|N<3>,4|C<3>}	76.9774	0.000	1	76.9774	0.000	1	76.9774	0.000	1	76.9774	0.000	1	76.9774	0.000	1	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,5]	N[5,5]	N[5,5,6]	3:3:3:1:1:	5:3:3:	5:3:3:	N[5,5]-3:N[5,5]-3:N[5,5,6]-3:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6a]-3:C[5,5]-3:	Ga[5,5]-5:C[5,6]-3:C[5,6]-3:	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2	N[5,5](Ga[5,5]N[5,5,6]N[5,5]Cl2)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]N[5])	N[5,5,6](Ga[5,5]N[5,5]2Cl2)(C[5,6]C[5,5]C[6])2	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2{2|N<3>,6|C<3>}	N[5,5](Ga[5,5]N[5,5,6]N[5,5]Cl2)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]N[5]){1|C<4>,1|H<1>,6|C<3>}	N[5,5,6](Ga[5,5]N[5,5]2Cl2)(C[5,6]C[5,5]C[6])2{2|H<1>,2|N<3>,3|C<3>}	76.5769	0.158	4	76.5769	0.025	4	76.4117	0.087	6	76.4117	0.087	6	76.4117	0.087	6	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,5]	N[5,5]	N[5,5,6]	3:3:3:1:1:	5:3:3:	5:3:3:	N[5,5]-3:N[5,5]-3:N[5,5,6]-3:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6a]-3:C[5,5]-3:	Ga[5,5]-5:C[5,6]-3:C[5,6]-3:	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2	N[5,5](Ga[5,5]N[5,5,6]N[5,5]Cl2)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]O[5])	N[5,5,6](Ga[5,5]N[5,5]2Cl2)(C[5,6]C[5,5]C[6])2	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2{2|O<2>,6|C<3>}	N[5,5](Ga[5,5]N[5,5,6]N[5,5]Cl2)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]O[5]){1|H<1>,6|C<3>}	N[5,5,6](Ga[5,5]N[5,5]2Cl2)(C[5,6]C[5,5]C[6])2{2|H<1>,2|O<2>,3|C<3>}	76.0814	0.185	2	76.0814	0.034	2	76.4117	0.087	6	76.4117	0.087	6	76.4117	0.087	6	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5,5,6]	3:3:3:1:1:	5:3:3:	5:3:3:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5,6]-3:C[5,6]-3:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(Cl)2	N[5,6](Ga[5,5]N[5,5,6]N[5,6]Cl2)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	N[5,5,6](Ga[5,5]N[5,6]2Cl2)(C[5,6]C[5,6]C[6])2	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(Cl)2{2|H<1>,6|C<3>}	N[5,6](Ga[5,5]N[5,5,6]N[5,6]Cl2)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	N[5,5,6](Ga[5,5]N[5,6]2Cl2)(C[5,6]C[5,6]C[6])2{2|H<1>,5|C<3>}	77.5925	0.426	2	77.5925	0.182	2	77.5925	0.182	2	77.3956	0.063	6	77.3956	0.063	6	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5,5,6]	3:3:3:1:1:	5:3:3:	5:3:3:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:F-1:F-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5,6]-3:C[5,6]-3:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(F)2	N[5,6](Ga[5,5]N[5,5,6]N[5,6]FF)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	N[5,5,6](Ga[5,5]N[5,6]2FF)(C[5,6]C[5,6]C[6])2	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(F)2{2|H<1>,6|C<3>}	N[5,6](Ga[5,5]N[5,5,6]N[5,6]FF)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	N[5,5,6](Ga[5,5]N[5,6]2FF)(C[5,6]C[5,6]C[6])2{2|H<1>,5|C<3>}	77.2894	0.066	2	77.2894	0.004	2	77.2894	0.004	2	77.3956	0.063	6	77.3956	0.063	6	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5,5,6]	3:3:3:1:1:	5:3:3:	5:3:3:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:I-1:I-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5,6]-3:C[5,6]-3:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(I)2	N[5,6](Ga[5,5]N[5,5,6]N[5,6]II)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	N[5,5,6](Ga[5,5]N[5,6]2II)(C[5,6]C[5,6]C[6])2	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(I)2{2|H<1>,6|C<3>}	N[5,6](Ga[5,5]N[5,5,6]N[5,6]II)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	N[5,5,6](Ga[5,5]N[5,6]2II)(C[5,6]C[5,6]C[6])2{2|H<1>,5|C<3>}	77.3050	0.113	2	77.3050	0.013	2	77.3050	0.013	2	77.3956	0.063	6	77.3956	0.063	6	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5,5]	3:3:2:1:1:	5:3:3:	5:3:2:	N[5,6]-3:N[5,5]-3:S[5]-2:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5]-3:N[5]-2:	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2	N[5,6](Ga[5,5]N[5,5]S[5]Cl2)(C[5,6]C[5]C[6])(C[6]C[6]H)	N[5,5](Ga[5,5]N[5,6]S[5]Cl2)(C[5]C[5,6]C)(N[5]C[5])	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5,6](Ga[5,5]N[5,5]S[5]Cl2)(C[5,6]C[5]C[6])(C[6]C[6]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[5,5](Ga[5,5]N[5,6]S[5]Cl2)(C[5]C[5,6]C)(N[5]C[5]){1|N<3>,2|C<3>}	76.6283	0.000	1	76.6283	0.000	1	76.5261	0.021	2	76.5261	0.021	2	76.5261	0.021	2	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5,5]	3:3:2:1:1:	5:3:3:	5:3:2:	N[5,6]-3:N[5,5]-3:S[5]-2:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5]-3:N[5]-2:	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2	N[5,6](Ga[5,5]N[5,5]S[5]Cl2)(C[5,6]C[5]C[6])(C[6]C[6]H)	N[5,5](Ga[5,5]N[5,6]S[5]Cl2)(C[5]C[5,6]C[6a])(N[5]C[5])	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2{1|H<1>,1|N<3>,3|C<3>}	N[5,6](Ga[5,5]N[5,5]S[5]Cl2)(C[5,6]C[5]C[6])(C[6]C[6]H){1|N<2>,2|H<1>,3|C<3>}	N[5,5](Ga[5,5]N[5,6]S[5]Cl2)(C[5]C[5,6]C[6a])(N[5]C[5]){1|N<3>,4|C<3>}	76.4239	0.000	1	76.4239	0.000	1	76.5261	0.021	2	76.5261	0.021	2	76.5261	0.021	2	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5,6]	3:3:2:2:1:	3:5:3:	3:5:3:	N[5,6]-3:N[5,6]-3:O[5]-2:O[5]-2:Cl-1:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(Cl)	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2Cl)(C[6]C[6]C)	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2Cl)(C[6]C[6]C)	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(Cl){2|C<4>,6|C<3>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2Cl)(C[6]C[6]C){1|H<1>,6|C<3>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2Cl)(C[6]C[6]C){1|H<1>,6|C<3>}	168.4640	0.000	1	168.4640	0.000	1	168.4640	0.000	1	168.4640	0.000	1	147.1526	2074.566	4	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5,6]	3:3:3:2:2:	3:5:3:	3:5:3:	N[5,6]-3:N[5,6]-3:N[5,6]-3:O[5]-2:O-2:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	Ga[5,5](N[5,6]C[5,6,6a]C[6])3(O[5]C[5,6a])(OC[6a])	N[5,6](C[5,6,6a]C[5,6,6a]C[6,6a])(Ga[5,5]N[5,6]2O[5]O)(C[6]C[6]H)	N[5,6](C[5,6,6a]C[5,6,6a]C[6,6a])(Ga[5,5]N[5,6]2O[5]O)(C[6]C[6]H)	Ga[5,5](N[5,6]C[5,6,6a]C[6])3(O[5]C[5,6a])(OC[6a]){1|C<4>,2|H<1>,7|C<3>}	N[5,6](C[5,6,6a]C[5,6,6a]C[6,6a])(Ga[5,5]N[5,6]2O[5]O)(C[6]C[6]H){1|H<1>,7|C<3>}	N[5,6](C[5,6,6a]C[5,6,6a]C[6,6a])(Ga[5,5]N[5,6]2O[5]O)(C[6]C[6]H){1|H<1>,7|C<3>}	78.8554	0.000	1	78.8554	0.000	1	78.8554	0.000	1	78.8554	0.000	1	147.1526	2074.566	4	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5,6]	3:3:3:3:1:	5:3:3:	5:3:3:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:Cl-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(Cl)	N[5,6](Ga[5,5]N[5,6]N[5]2Cl)(C[5,6]C[5]C[6])(C[6]C[6]H)	N[5,6](Ga[5,5]N[5,6]N[5]2Cl)(C[5,6]C[5]C[6])(C[6]C[6]H)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(Cl){4|H<1>,8|C<3>}	N[5,6](Ga[5,5]N[5,6]N[5]2Cl)(C[5,6]C[5]C[6])(C[6]C[6]H){3|H<1>,6|C<3>}	N[5,6](Ga[5,5]N[5,6]N[5]2Cl)(C[5,6]C[5]C[6])(C[6]C[6]H){3|H<1>,6|C<3>}	171.4140	0.000	1	171.4140	0.000	1	171.4140	0.000	1	171.4140	0.000	1	147.1526	2074.566	4	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5,6]	3:3:3:3:3:	5:3:3:	5:3:3:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:O-3:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(OHH)	N[5,6](Ga[5,5]N[5,6]N[5]2O)(C[5,6]C[5]C[6])(C[6]C[6]H)	N[5,6](Ga[5,5]N[5,6]N[5]2O)(C[5,6]C[5]C[6])(C[6]C[6]H)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(OHH){4|H<1>,8|C<3>}	N[5,6](Ga[5,5]N[5,6]N[5]2O)(C[5,6]C[5]C[6])(C[6]C[6]H){3|H<1>,6|C<3>}	N[5,6](Ga[5,5]N[5,6]N[5]2O)(C[5,6]C[5]C[6])(C[6]C[6]H){3|H<1>,6|C<3>}	169.8770	0.000	1	169.8770	0.000	1	169.8770	0.000	1	169.8770	0.000	1	147.1526	2074.566	4	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5]	3:3:3:3:1:	5:3:3:	5:3:3:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:Cl-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5]-3:C[6a]-3:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(Cl)	N[5,6](Ga[5,5]N[5,6]N[5]2Cl)(C[5,6]C[5]C[6])(C[6]C[6]H)	N[5](Ga[5,5]N[5,6]2N[5]Cl)(C[5]C[5,6]H)(C[6a]C[6a]2)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(Cl){4|H<1>,8|C<3>}	N[5,6](Ga[5,5]N[5,6]N[5]2Cl)(C[5,6]C[5]C[6])(C[6]C[6]H){3|H<1>,6|C<3>}	N[5](Ga[5,5]N[5,6]2N[5]Cl)(C[5]C[5,6]H)(C[6a]C[6a]2){2|C<4>,8|C<3>}	88.0438	10.348	2	88.0438	107.090	2	88.0438	107.090	2	88.0438	107.090	2	85.1411	59.612	6	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5]	3:3:3:3:2:	5:3:3:	5:3:3:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:S-2:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5]-3:C[6a]-3:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(SC)	N[5,6](Ga[5,5]N[5,6]N[5]2S)(C[5,6]C[5]C[6])(C[6]C[6]H)	N[5](Ga[5,5]N[5,6]2N[5]S)(C[5]C[5,6]H)(C[6a]C[6a]2)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(SC){4|H<1>,8|C<3>}	N[5,6](Ga[5,5]N[5,6]N[5]2S)(C[5,6]C[5]C[6])(C[6]C[6]H){3|H<1>,6|C<3>}	N[5](Ga[5,5]N[5,6]2N[5]S)(C[5]C[5,6]H)(C[6a]C[6a]2){2|C<4>,8|C<3>}	79.7988	0.538	2	79.7988	0.290	2	79.7988	0.290	2	79.7988	0.290	2	85.1411	59.612	6	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	N[5]	3:3:3:3:3:	5:3:3:	5:3:3:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:O-3:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5]-3:C[6a]-3:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(OHH)	N[5,6](Ga[5,5]N[5,6]N[5]2O)(C[5,6]C[5]C[6])(C[6]C[6]H)	N[5](Ga[5,5]N[5,6]2N[5]O)(C[5]C[5,6]H)(C[6a]C[6a]2)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(OHH){4|H<1>,8|C<3>}	N[5,6](Ga[5,5]N[5,6]N[5]2O)(C[5,6]C[5]C[6])(C[6]C[6]H){3|H<1>,6|C<3>}	N[5](Ga[5,5]N[5,6]2N[5]O)(C[5]C[5,6]H)(C[6a]C[6a]2){2|C<4>,8|C<3>}	87.5806	10.239	2	87.5806	104.845	2	87.5806	104.845	2	87.5806	104.845	2	85.1411	59.612	6	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,5]	N[5]	N[5]	3:3:3:3:1:	5:3:3:	5:3:3:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:Cl-1:	Ga[5,5]-5:C[5]-3:C[6a]-3:	Ga[5,5]-5:C[5]-3:C[6a]-3:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(Cl)	N[5](Ga[5,5]N[5,6]2N[5]Cl)(C[5]C[5,6]H)(C[6a]C[6a]2)	N[5](Ga[5,5]N[5,6]2N[5]Cl)(C[5]C[5,6]H)(C[6a]C[6a]2)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(Cl){4|H<1>,8|C<3>}	N[5](Ga[5,5]N[5,6]2N[5]Cl)(C[5]C[5,6]H)(C[6a]C[6a]2){2|C<4>,8|C<3>}	N[5](Ga[5,5]N[5,6]2N[5]Cl)(C[5]C[5,6]H)(C[6a]C[6a]2){2|C<4>,8|C<3>}	126.2190	0.000	1	126.2190	0.000	1	126.2190	0.000	1	126.2190	0.000	1	124.7725	4.185	2	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,5]	N[5]	N[5]	3:3:3:3:3:	5:3:3:	5:3:3:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:O-3:	Ga[5,5]-5:C[5]-3:C[6a]-3:	Ga[5,5]-5:C[5]-3:C[6a]-3:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(OHH)	N[5](Ga[5,5]N[5,6]2N[5]O)(C[5]C[5,6]H)(C[6a]C[6a]2)	N[5](Ga[5,5]N[5,6]2N[5]O)(C[5]C[5,6]H)(C[6a]C[6a]2)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(OHH){4|H<1>,8|C<3>}	N[5](Ga[5,5]N[5,6]2N[5]O)(C[5]C[5,6]H)(C[6a]C[6a]2){2|C<4>,8|C<3>}	N[5](Ga[5,5]N[5,6]2N[5]O)(C[5]C[5,6]H)(C[6a]C[6a]2){2|C<4>,8|C<3>}	123.3260	0.000	1	123.3260	0.000	1	123.3260	0.000	1	123.3260	0.000	1	124.7725	4.185	2	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,6,6]	N[5,6]	N[5,6]	3:3:2:2:1:	5:4:3:	5:4:3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:Cl-1:	Ga[5,6,6]-5:C[5,6]-4:C[6]-3:	Ga[5,6,6]-5:C[5,6]-4:C[6]-3:	Ga[5,6,6](N[5,6]C[5,6]C[6])2(O[6]C[6,6a])2(Cl)	N[5,6](Ga[5,6,6]N[5,6]O[6]2Cl)(C[5,6]C[5,6]C[6]H)(C[6]C[6,6a]H)	N[5,6](Ga[5,6,6]N[5,6]O[6]2Cl)(C[5,6]C[5,6]C[6]H)(C[6]C[6,6a]H)	Ga[5,6,6](N[5,6]C[5,6]C[6])2(O[6]C[6,6a])2(Cl){2|C<4>,4|C<3>,4|H<1>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2Cl)(C[5,6]C[5,6]C[6]H)(C[6]C[6,6a]H){2|C<4>,3|H<1>,4|C<3>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2Cl)(C[5,6]C[5,6]C[6]H)(C[6]C[6,6a]H){2|C<4>,3|H<1>,4|C<3>}	79.8854	0.000	1	79.8854	0.000	1	79.8854	0.000	1	79.8854	0.000	1	79.5426	0.750	4	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,6,6]	N[5,6]	N[5,6]	3:3:2:2:2:	5:3:4:	5:3:4:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:O-2:	Ga[5,6,6]-5:C[6]-3:C[5]-4:	Ga[5,6,6]-5:C[6]-3:C[5]-4:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(OC)	N[5,6](Ga[5,6,6]N[5,6]O[6]2O)(C[6]C[6,6a]H)(C[5]C[5]HH)	N[5,6](Ga[5,6,6]N[5,6]O[6]2O)(C[6]C[6,6a]H)(C[5]C[5]HH)	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(OC){4|C<3>,6|H<1>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2O)(C[6]C[6,6a]H)(C[5]C[5]HH){2|H<1>,4|C<3>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2O)(C[6]C[6,6a]H)(C[5]C[5]HH){2|H<1>,4|C<3>}	78.6864	0.000	1	78.6864	0.000	1	78.6864	0.000	1	78.8447	0.050	2	79.5426	0.750	4	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,6,6]	N[5,6]	N[5,6]	3:3:2:2:2:	5:3:4:	5:3:4:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:P-2:	Ga[5,6,6]-5:C[6]-3:C[5]-4:	Ga[5,6,6]-5:C[6]-3:C[5]-4:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(PC)	N[5,6](Ga[5,6,6]N[5,6]O[6]2P)(C[6]C[6,6a]H)(C[5]C[5]HH)	N[5,6](Ga[5,6,6]N[5,6]O[6]2P)(C[6]C[6,6a]H)(C[5]C[5]HH)	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(PC){4|C<3>,6|H<1>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2P)(C[6]C[6,6a]H)(C[5]C[5]HH){2|H<1>,4|C<3>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2P)(C[6]C[6,6a]H)(C[5]C[5]HH){2|H<1>,4|C<3>}	79.0030	0.000	1	79.0030	0.000	1	79.0030	0.000	1	78.8447	0.050	2	79.5426	0.750	4	90.5043	818.422	32
82	542	542	5:SPD5_SP2_SP2	Ga[5,6,6]	N[5,6]	N[5,6]	3:3:2:2:4:	5:4:3:	5:4:3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:C-4:	Ga[5,6,6]-5:C[5]-4:C[6]-3:	Ga[5,6,6]-5:C[5]-4:C[6]-3:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6])2(CH3)	N[5,6](Ga[5,6,6]N[5,6]O[6]2C)(C[5]C[5]HH)(C[6]C[6]C)	N[5,6](Ga[5,6,6]N[5,6]O[6]2C)(C[5]C[5]HH)(C[6]C[6]C)	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6])2(CH3){2|C<4>,4|C<3>,4|H<1>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2C)(C[5]C[5]HH)(C[6]C[6]C){3|C<3>,3|H<1>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2C)(C[5]C[5]HH)(C[6]C[6]C){3|C<3>,3|H<1>}	80.5954	0.000	1	80.5954	0.000	1	80.5954	0.000	1	80.5954	0.000	1	79.5426	0.750	4	90.5043	818.422	32
82	542	622	0:SPD5_SP2_SP2	Ga[5,6,6]	N[5,6]	O[6]	3:3:2:2:1:	5:4:3:	5:3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:Cl-1:	Ga[5,6,6]-5:C[5,6]-4:C[6]-3:	Ga[5,6,6]-5:C[6,6a]-3:	Ga[5,6,6](N[5,6]C[5,6]C[6])2(O[6]C[6,6a])2(Cl)	N[5,6](Ga[5,6,6]N[5,6]O[6]2Cl)(C[5,6]C[5,6]C[6]H)(C[6]C[6,6a]H)	O[6](Ga[5,6,6]N[5,6]2O[6]Cl)(C[6,6a]C[6,6a]C[6a])	Ga[5,6,6](N[5,6]C[5,6]C[6])2(O[6]C[6,6a])2(Cl){2|C<4>,4|C<3>,4|H<1>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2Cl)(C[5,6]C[5,6]C[6]H)(C[6]C[6,6a]H){2|C<4>,3|H<1>,4|C<3>}	O[6](Ga[5,6,6]N[5,6]2O[6]Cl)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	150.7690	18.489	2	150.7690	341.859	2	150.7690	341.859	2	150.7690	341.859	2	146.0780	227.967	8	146.0780	227.967	8
82	542	622	0:SPD5_SP2_SP2	Ga[5,6,6]	N[5,6]	O[6]	3:3:2:2:2:	5:3:4:	5:3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:O-2:	Ga[5,6,6]-5:C[6]-3:C[5]-4:	Ga[5,6,6]-5:C[6,6a]-3:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(OC)	N[5,6](Ga[5,6,6]N[5,6]O[6]2O)(C[6]C[6,6a]H)(C[5]C[5]HH)	O[6](Ga[5,6,6]N[5,6]2O[6]O)(C[6,6a]C[6,6a]C[6a])	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(OC){4|C<3>,6|H<1>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2O)(C[6]C[6,6a]H)(C[5]C[5]HH){2|H<1>,4|C<3>}	O[6](Ga[5,6,6]N[5,6]2O[6]O)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	145.6320	29.498	2	145.6320	870.112	2	145.6320	870.112	2	145.2968	395.448	4	146.0780	227.967	8	146.0780	227.967	8
82	542	622	0:SPD5_SP2_SP2	Ga[5,6,6]	N[5,6]	O[6]	3:3:2:2:2:	5:3:4:	5:3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:P-2:	Ga[5,6,6]-5:C[6]-3:C[5]-4:	Ga[5,6,6]-5:C[6,6a]-3:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(PC)	N[5,6](Ga[5,6,6]N[5,6]O[6]2P)(C[6]C[6,6a]H)(C[5]C[5]HH)	O[6](Ga[5,6,6]N[5,6]2O[6]P)(C[6,6a]C[6,6a]C[6a])	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(PC){4|C<3>,6|H<1>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2P)(C[6]C[6,6a]H)(C[5]C[5]HH){2|H<1>,4|C<3>}	O[6](Ga[5,6,6]N[5,6]2O[6]P)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	144.9615	17.770	2	144.9615	315.784	2	144.9615	315.784	2	145.2968	395.448	4	146.0780	227.967	8	146.0780	227.967	8
82	542	622	0:SPD5_SP2_SP2	Ga[5,6,6]	N[5,6]	O[6]	3:3:2:2:4:	5:4:3:	5:3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:C-4:	Ga[5,6,6]-5:C[5]-4:C[6]-3:	Ga[5,6,6]-5:C[6]-3:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6])2(CH3)	N[5,6](Ga[5,6,6]N[5,6]O[6]2C)(C[5]C[5]HH)(C[6]C[6]C)	O[6](Ga[5,6,6]N[5,6]2O[6]C)(C[6]C[6a]C[6])	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6])2(CH3){2|C<4>,4|C<3>,4|H<1>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2C)(C[5]C[5]HH)(C[6]C[6]C){3|C<3>,3|H<1>}	O[6](Ga[5,6,6]N[5,6]2O[6]C)(C[6]C[6a]C[6]){1|H<1>,2|C<4>,5|C<3>}	142.9495	1.240	2	142.9495	1.537	2	142.9495	1.537	2	142.9495	1.537	2	146.0780	227.967	8	146.0780	227.967	8
82	542	622	6:SPD5_SP2_SP2	Ga[5,6,6]	N[5,6]	O[6]	3:3:2:2:1:	5:4:3:	5:3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:Cl-1:	Ga[5,6,6]-5:C[5,6]-4:C[6]-3:	Ga[5,6,6]-5:C[6,6a]-3:	Ga[5,6,6](N[5,6]C[5,6]C[6])2(O[6]C[6,6a])2(Cl)	N[5,6](Ga[5,6,6]N[5,6]O[6]2Cl)(C[5,6]C[5,6]C[6]H)(C[6]C[6,6a]H)	O[6](Ga[5,6,6]N[5,6]2O[6]Cl)(C[6,6a]C[6,6a]C[6a])	Ga[5,6,6](N[5,6]C[5,6]C[6])2(O[6]C[6,6a])2(Cl){2|C<4>,4|C<3>,4|H<1>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2Cl)(C[5,6]C[5,6]C[6]H)(C[6]C[6,6a]H){2|C<4>,3|H<1>,4|C<3>}	O[6](Ga[5,6,6]N[5,6]2O[6]Cl)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	90.3367	0.249	2	90.3367	0.062	2	90.3367	0.062	2	90.3367	0.062	2	88.8993	1.776	8	88.8993	1.776	8
82	542	622	6:SPD5_SP2_SP2	Ga[5,6,6]	N[5,6]	O[6]	3:3:2:2:2:	5:3:4:	5:3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:O-2:	Ga[5,6,6]-5:C[6]-3:C[5]-4:	Ga[5,6,6]-5:C[6,6a]-3:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(OC)	N[5,6](Ga[5,6,6]N[5,6]O[6]2O)(C[6]C[6,6a]H)(C[5]C[5]HH)	O[6](Ga[5,6,6]N[5,6]2O[6]O)(C[6,6a]C[6,6a]C[6a])	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(OC){4|C<3>,6|H<1>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2O)(C[6]C[6,6a]H)(C[5]C[5]HH){2|H<1>,4|C<3>}	O[6](Ga[5,6,6]N[5,6]2O[6]O)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	89.7094	0.268	2	89.7094	0.072	2	89.7094	0.072	2	88.9069	1.325	4	88.8993	1.776	8	88.8993	1.776	8
82	542	622	6:SPD5_SP2_SP2	Ga[5,6,6]	N[5,6]	O[6]	3:3:2:2:2:	5:3:4:	5:3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:P-2:	Ga[5,6,6]-5:C[6]-3:C[5]-4:	Ga[5,6,6]-5:C[6,6a]-3:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(PC)	N[5,6](Ga[5,6,6]N[5,6]O[6]2P)(C[6]C[6,6a]H)(C[5]C[5]HH)	O[6](Ga[5,6,6]N[5,6]2O[6]P)(C[6,6a]C[6,6a]C[6a])	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(PC){4|C<3>,6|H<1>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2P)(C[6]C[6,6a]H)(C[5]C[5]HH){2|H<1>,4|C<3>}	O[6](Ga[5,6,6]N[5,6]2O[6]P)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	88.1046	1.152	2	88.1046	1.327	2	88.1046	1.327	2	88.9069	1.325	4	88.8993	1.776	8	88.8993	1.776	8
82	542	622	6:SPD5_SP2_SP2	Ga[5,6,6]	N[5,6]	O[6]	3:3:2:2:4:	5:4:3:	5:3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:C-4:	Ga[5,6,6]-5:C[5]-4:C[6]-3:	Ga[5,6,6]-5:C[6]-3:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6])2(CH3)	N[5,6](Ga[5,6,6]N[5,6]O[6]2C)(C[5]C[5]HH)(C[6]C[6]C)	O[6](Ga[5,6,6]N[5,6]2O[6]C)(C[6]C[6a]C[6])	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6])2(CH3){2|C<4>,4|C<3>,4|H<1>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2C)(C[5]C[5]HH)(C[6]C[6]C){3|C<3>,3|H<1>}	O[6](Ga[5,6,6]N[5,6]2O[6]C)(C[6]C[6a]C[6]){1|H<1>,2|C<4>,5|C<3>}	87.4467	0.216	2	87.4467	0.047	2	87.4467	0.047	2	87.4467	0.047	2	88.8993	1.776	8	88.8993	1.776	8
82	542	790	0:SPD5_SP-NON_SP2	Ga[3x5]	N[5,5]	Cl	3:3:2:2:1:	5:3:2:	5:	N[5,5]-3:N[5,5]-3:S[5]-2:S[5]-2:Cl-1:	Ga[3x5]-5:C[5]-3:N[5]-2:	Ga[3x5]-5:	Ga[3x5](N[5,5]C[5]N[5])2(S[5]C[5])2(Cl)	N[5,5](Ga[3x5]N[5,5]S[5]2Cl)(C[5]C[5]C)(N[5]C[5])	Cl(Ga[3x5]N[5,5]2S[5]2)	Ga[3x5](N[5,5]C[5]N[5])2(S[5]C[5])2(Cl){2|C<4>,2|N<3>}	N[5,5](Ga[3x5]N[5,5]S[5]2Cl)(C[5]C[5]C)(N[5]C[5]){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	Cl(Ga[3x5]N[5,5]2S[5]2)	100.3798	1.515	2	100.3798	2.295	2	100.3798	2.295	2	100.3798	2.295	2	100.3798	2.295	2	105.8825	212.647	39
82	542	790	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5,5,6]	Cl	3:3:3:1:1:	5:3:3:	5:	N[5,5]-3:N[5,5]-3:N[5,5,6]-3:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6]-3:C[5,6]-3:	Ga[5,5]-5:	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2	N[5,5,6](Ga[5,5]N[5,5]2Cl2)(C[5,6]C[5,5]C[6])2	Cl(Ga[5,5]N[5,5,6]N[5,5]2Cl)	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2{2|N<3>,6|C<3>}	N[5,5,6](Ga[5,5]N[5,5]2Cl2)(C[5,6]C[5,5]C[6])2{2|H<1>,2|N<3>,3|C<3>}	Cl(Ga[5,5]N[5,5,6]N[5,5]2Cl)	123.0113	13.045	4	122.4278	106.746	6	122.4278	106.746	6	122.5559	78.442	8	122.5559	78.442	8	105.8825	212.647	39
82	542	790	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5,5,6]	Cl	3:3:3:1:1:	5:3:3:	5:	N[5,5]-3:N[5,5]-3:N[5,5,6]-3:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6]-3:C[5,6]-3:	Ga[5,5]-5:	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2	N[5,5,6](Ga[5,5]N[5,5]2Cl2)(C[5,6]C[5,5]C[6])2	Cl(Ga[5,5]N[5,5,6]N[5,5]2Cl)	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2{2|O<2>,6|C<3>}	N[5,5,6](Ga[5,5]N[5,5]2Cl2)(C[5,6]C[5,5]C[6])2{2|H<1>,2|O<2>,3|C<3>}	Cl(Ga[5,5]N[5,5,6]N[5,5]2Cl)	121.2610	4.377	2	122.4278	106.746	6	122.4278	106.746	6	122.5559	78.442	8	122.5559	78.442	8	105.8825	212.647	39
82	542	790	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5,5,6]	Cl	3:3:3:1:1:	5:3:3:	5:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6]-3:C[5,6]-3:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(Cl)2	N[5,5,6](Ga[5,5]N[5,6]2Cl2)(C[5,6]C[5,6]C[6])2	Cl(Ga[5,5]N[5,5,6]N[5,6]2Cl)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(Cl)2{2|H<1>,6|C<3>}	N[5,5,6](Ga[5,5]N[5,6]2Cl2)(C[5,6]C[5,6]C[6])2{2|H<1>,5|C<3>}	Cl(Ga[5,5]N[5,5,6]N[5,6]2Cl)	122.9400	3.869	2	122.9400	14.971	2	122.9400	14.971	2	122.5559	78.442	8	122.5559	78.442	8	105.8825	212.647	39
82	542	790	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5,5]	Cl	3:3:2:1:1:	5:3:2:	5:	N[5,6]-3:N[5,5]-3:S[5]-2:Cl-1:Cl-1:	Ga[5,5]-5:C[5]-3:N[5]-2:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2	N[5,5](Ga[5,5]N[5,6]S[5]Cl2)(C[5]C[5,6]C)(N[5]C[5])	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5,5](Ga[5,5]N[5,6]S[5]Cl2)(C[5]C[5,6]C)(N[5]C[5]){1|N<3>,2|C<3>}	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	123.7105	0.738	2	123.7105	0.544	2	125.3550	508.559	4	125.3550	508.559	4	104.4178	259.017	16	105.8825	212.647	39
82	542	790	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5,5]	Cl	3:3:2:1:1:	5:3:2:	5:	N[5,6]-3:N[5,5]-3:S[5]-2:Cl-1:Cl-1:	Ga[5,5]-5:C[5]-3:N[5]-2:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2	N[5,5](Ga[5,5]N[5,6]S[5]Cl2)(C[5]C[5,6]C[6a])(N[5]C[5])	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2{1|H<1>,1|N<3>,3|C<3>}	N[5,5](Ga[5,5]N[5,6]S[5]Cl2)(C[5]C[5,6]C[6a])(N[5]C[5]){1|N<3>,4|C<3>}	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	126.9995	38.914	2	126.9995	1514.316	2	125.3550	508.559	4	125.3550	508.559	4	104.4178	259.017	16	105.8825	212.647	39
82	542	790	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5,5]	Cl	3:3:3:1:1:	5:3:3:	5:	N[5,5]-3:N[5,5]-3:N[5,5,6]-3:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6a]-3:C[5,5]-3:	Ga[5,5]-5:	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2	N[5,5](Ga[5,5]N[5,5,6]N[5,5]Cl2)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]N[5])	Cl(Ga[5,5]N[5,5,6]N[5,5]2Cl)	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2{2|N<3>,6|C<3>}	N[5,5](Ga[5,5]N[5,5,6]N[5,5]Cl2)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]N[5]){1|C<4>,1|H<1>,6|C<3>}	Cl(Ga[5,5]N[5,5,6]N[5,5]2Cl)	97.5609	1.578	8	97.5609	2.490	8	97.4387	1.964	12	97.4387	1.964	12	104.4178	259.017	16	105.8825	212.647	39
82	542	790	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5,5]	Cl	3:3:3:1:1:	5:3:3:	5:	N[5,5]-3:N[5,5]-3:N[5,5,6]-3:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6a]-3:C[5,5]-3:	Ga[5,5]-5:	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2	N[5,5](Ga[5,5]N[5,5,6]N[5,5]Cl2)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]O[5])	Cl(Ga[5,5]N[5,5,6]N[5,5]2Cl)	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2{2|O<2>,6|C<3>}	N[5,5](Ga[5,5]N[5,5,6]N[5,5]Cl2)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]O[5]){1|H<1>,6|C<3>}	Cl(Ga[5,5]N[5,5,6]N[5,5]2Cl)	97.1943	1.129	4	97.1943	1.274	4	97.4387	1.964	12	97.4387	1.964	12	104.4178	259.017	16	105.8825	212.647	39
82	542	790	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5,6]	Cl	3:3:2:1:1:	5:3:3:	5:	N[5,6]-3:N[5,5]-3:S[5]-2:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2	N[5,6](Ga[5,5]N[5,5]S[5]Cl2)(C[5,6]C[5]C[6])(C[6]C[6]H)	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5,6](Ga[5,5]N[5,5]S[5]Cl2)(C[5,6]C[5]C[6])(C[6]C[6]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	92.8023	1.303	2	94.6391	9.848	4	94.6391	9.848	4	94.6391	9.848	4	95.5486	4.660	10	105.8825	212.647	39
82	542	790	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5,6]	Cl	3:3:2:1:1:	5:3:3:	5:	N[5,6]-3:N[5,5]-3:S[5]-2:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2	N[5,6](Ga[5,5]N[5,5]S[5]Cl2)(C[5,6]C[5]C[6])(C[6]C[6]H)	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2{1|H<1>,1|N<3>,3|C<3>}	N[5,6](Ga[5,5]N[5,5]S[5]Cl2)(C[5,6]C[5]C[6])(C[6]C[6]H){1|N<2>,2|H<1>,3|C<3>}	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	96.4759	3.788	2	94.6391	9.848	4	94.6391	9.848	4	94.6391	9.848	4	95.5486	4.660	10	105.8825	212.647	39
82	542	790	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5,6]	Cl	3:3:2:2:1:	3:5:3:	5:	N[5,6]-3:N[5,6]-3:O[5]-2:O[5]-2:Cl-1:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(Cl)	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2Cl)(C[6]C[6]C)	Cl(Ga[5,5]N[5,6]2O[5]2)	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(Cl){2|C<4>,6|C<3>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2Cl)(C[6]C[6]C){1|H<1>,6|C<3>}	Cl(Ga[5,5]N[5,6]2O[5]2)	95.7682	0.000	1	95.7682	0.000	1	95.7682	0.000	1	95.7682	0.000	1	95.5486	4.660	10	105.8825	212.647	39
82	542	790	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5,6]	Cl	3:3:3:1:1:	5:3:3:	5:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(Cl)2	N[5,6](Ga[5,5]N[5,5,6]N[5,6]Cl2)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	Cl(Ga[5,5]N[5,5,6]N[5,6]2Cl)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(Cl)2{2|H<1>,6|C<3>}	N[5,6](Ga[5,5]N[5,5,6]N[5,6]Cl2)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	Cl(Ga[5,5]N[5,5,6]N[5,6]2Cl)	96.7171	0.817	4	96.7171	0.667	4	96.7171	0.667	4	96.7171	0.667	4	95.5486	4.660	10	105.8825	212.647	39
82	542	790	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5,6]	Cl	3:3:3:3:1:	5:3:3:	5:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:Cl-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(Cl)	N[5,6](Ga[5,5]N[5,6]N[5]2Cl)(C[5,6]C[5]C[6])(C[6]C[6]H)	Cl(Ga[5,5]N[5,6]2N[5]2)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(Cl){4|H<1>,8|C<3>}	N[5,6](Ga[5,5]N[5,6]N[5]2Cl)(C[5,6]C[5]C[6])(C[6]C[6]H){3|H<1>,6|C<3>}	Cl(Ga[5,5]N[5,6]2N[5]2)	94.2929	0.000	1	94.2929	0.000	1	94.2929	0.000	1	94.2929	0.000	1	95.5486	4.660	10	105.8825	212.647	39
82	542	790	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5]	Cl	3:3:3:3:1:	5:3:3:	5:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:Cl-1:	Ga[5,5]-5:C[5]-3:C[6a]-3:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(Cl)	N[5](Ga[5,5]N[5,6]2N[5]Cl)(C[5]C[5,6]H)(C[6a]C[6a]2)	Cl(Ga[5,5]N[5,6]2N[5]2)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(Cl){4|H<1>,8|C<3>}	N[5](Ga[5,5]N[5,6]2N[5]Cl)(C[5]C[5,6]H)(C[6a]C[6a]2){2|C<4>,8|C<3>}	Cl(Ga[5,5]N[5,6]2N[5]2)	116.8910	0.000	1	116.8910	0.000	1	116.8910	0.000	1	116.8910	0.000	1	116.8910	0.000	1	105.8825	212.647	39
82	542	790	0:SPD5_SP-NON_SP2	Ga[5,6,6]	N[5,6]	Cl	3:3:2:2:1:	5:4:3:	5:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:Cl-1:	Ga[5,6,6]-5:C[5,6]-4:C[6]-3:	Ga[5,6,6]-5:	Ga[5,6,6](N[5,6]C[5,6]C[6])2(O[6]C[6,6a])2(Cl)	N[5,6](Ga[5,6,6]N[5,6]O[6]2Cl)(C[5,6]C[5,6]C[6]H)(C[6]C[6,6a]H)	Cl(Ga[5,6,6]N[5,6]2O[6]2)	Ga[5,6,6](N[5,6]C[5,6]C[6])2(O[6]C[6,6a])2(Cl){2|C<4>,4|C<3>,4|H<1>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2Cl)(C[5,6]C[5,6]C[6]H)(C[6]C[6,6a]H){2|C<4>,3|H<1>,4|C<3>}	Cl(Ga[5,6,6]N[5,6]2O[6]2)	102.5743	8.493	2	102.5743	72.138	2	102.5743	72.138	2	102.5743	72.138	2	102.5743	72.138	2	105.8825	212.647	39
82	542	830	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5,5,6]	F	3:3:3:1:1:	5:3:3:	5:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:F-1:F-1:	Ga[5,5]-5:C[5,6]-3:C[5,6]-3:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(F)2	N[5,5,6](Ga[5,5]N[5,6]2FF)(C[5,6]C[5,6]C[6])2	F(Ga[5,5]N[5,5,6]N[5,6]2F)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(F)2{2|H<1>,6|C<3>}	N[5,5,6](Ga[5,5]N[5,6]2FF)(C[5,6]C[5,6]C[6])2{2|H<1>,5|C<3>}	F(Ga[5,5]N[5,5,6]N[5,6]2F)	130.7987	47.766	2	130.7987	2281.549	2	130.7987	2281.549	2	130.7987	2281.549	2	130.7987	2281.549	2	107.4644	825.574	6
82	542	830	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5,6]	F	3:3:3:1:1:	5:3:3:	5:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:F-1:F-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(F)2	N[5,6](Ga[5,5]N[5,5,6]N[5,6]FF)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	F(Ga[5,5]N[5,5,6]N[5,6]2F)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(F)2{2|H<1>,6|C<3>}	N[5,6](Ga[5,5]N[5,5,6]N[5,6]FF)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	F(Ga[5,5]N[5,5,6]N[5,6]2F)	95.7972	8.423	4	95.7972	70.951	4	95.7972	70.951	4	95.7972	70.951	4	95.7972	70.951	4	107.4644	825.574	6
82	542	871	0:SPD5_SP2_SP3	Ga[5,5]	N[5,6]	O	3:3:3:3:3:	5:3:3:	5:1:1:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:O-3:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:H-1:H-1:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(OHH)	N[5,6](Ga[5,5]N[5,6]N[5]2O)(C[5,6]C[5]C[6])(C[6]C[6]H)	O(Ga[5,5]N[5,6]2N[5]2)(H)2	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(OHH){4|H<1>,8|C<3>}	N[5,6](Ga[5,5]N[5,6]N[5]2O)(C[5,6]C[5]C[6])(C[6]C[6]H){3|H<1>,6|C<3>}	O(Ga[5,5]N[5,6]2N[5]2)(H)2	95.0614	0.000	1	95.0614	0.000	1	95.0614	0.000	1	95.0614	0.000	1	95.0614	0.000	1	106.6992	270.877	2
82	542	871	0:SPD5_SP2_SP3	Ga[5,5]	N[5]	O	3:3:3:3:3:	5:3:3:	5:1:1:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:O-3:	Ga[5,5]-5:C[5]-3:C[6a]-3:	Ga[5,5]-5:H-1:H-1:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(OHH)	N[5](Ga[5,5]N[5,6]2N[5]O)(C[5]C[5,6]H)(C[6a]C[6a]2)	O(Ga[5,5]N[5,6]2N[5]2)(H)2	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(OHH){4|H<1>,8|C<3>}	N[5](Ga[5,5]N[5,6]2N[5]O)(C[5]C[5,6]H)(C[6a]C[6a]2){2|C<4>,8|C<3>}	O(Ga[5,5]N[5,6]2N[5]2)(H)2	118.3370	0.000	1	118.3370	0.000	1	118.3370	0.000	1	118.3370	0.000	1	118.3370	0.000	1	106.6992	270.877	2
82	542	891	0:SPD5_SP2_SP2	Ga[3x5]	N[5,5]	S[5]	3:3:2:2:1:	5:3:2:	5:3:	N[5,5]-3:N[5,5]-3:S[5]-2:S[5]-2:Cl-1:	Ga[3x5]-5:C[5]-3:N[5]-2:	Ga[3x5]-5:C[5]-3:	Ga[3x5](N[5,5]C[5]N[5])2(S[5]C[5])2(Cl)	N[5,5](Ga[3x5]N[5,5]S[5]2Cl)(C[5]C[5]C)(N[5]C[5])	S[5](Ga[3x5]N[5,5]2S[5]Cl)(C[5]N[5]N)	Ga[3x5](N[5,5]C[5]N[5])2(S[5]C[5])2(Cl){2|C<4>,2|N<3>}	N[5,5](Ga[3x5]N[5,5]S[5]2Cl)(C[5]C[5]C)(N[5]C[5]){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	S[5](Ga[3x5]N[5,5]2S[5]Cl)(C[5]N[5]N){1|N<2>,3|C<3>}	147.6250	3.625	2	147.6250	13.138	2	147.6250	13.138	2	147.6250	13.138	2	134.7820	501.397	3	132.3164	795.250	8
82	542	891	0:SPD5_SP2_SP2	Ga[3x5]	N[5,5]	S[5]	3:3:3:2:2:	5:3:2:	5:3:	N[5,6]-3:N[5,5]-3:N[5]-3:S[5]-2:S[5]-2:	Ga[3x5]-5:C[5]-3:N[5]-2:	Ga[3x5]-5:C[5]-3:	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2	N[5,5](Ga[3x5]N[5,6]N[5]S[5]2)(C[5]C[5,6]C)(N[5]C[5])	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N)	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2{1|C<4>,1|H<1>,2|C<3>,2|N<3>}	N[5,5](Ga[3x5]N[5,6]N[5]S[5]2)(C[5]C[5,6]C)(N[5]C[5]){1|N<2>,1|N<3>,4|C<3>}	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N){1|N<2>,5|C<3>}	109.0960	0.000	1	109.0960	0.000	1	109.0960	0.000	1	109.0960	0.000	1	134.7820	501.397	3	132.3164	795.250	8
82	542	891	0:SPD5_SP2_SP2	Ga[3x5]	N[5,6]	S[5]	3:3:3:2:2:	5:3:3:	5:3:	N[5,6]-3:N[5,5]-3:N[5]-3:S[5]-2:S[5]-2:	Ga[3x5]-5:C[5,6]-3:C[6]-3:	Ga[3x5]-5:C[5]-3:	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2	N[5,6](Ga[3x5]N[5,5]N[5]S[5]2)(C[5,6]C[5]C[6])(C[6]C[6]H)	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N)	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2{1|C<4>,1|H<1>,2|C<3>,2|N<3>}	N[5,6](Ga[3x5]N[5,5]N[5]S[5]2)(C[5,6]C[5]C[6])(C[6]C[6]H){1|C<4>,2|H<1>,3|C<3>,3|N<2>}	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N){1|N<2>,5|C<3>}	125.4891	48.165	2	125.4891	2319.874	2	125.4891	2319.874	2	125.4891	2319.874	2	125.4891	2319.874	2	132.3164	795.250	8
82	542	891	0:SPD5_SP2_SP2	Ga[3x5]	N[5]	S[5]	3:3:3:2:2:	5:2:3:	5:3:	N[5,6]-3:N[5,5]-3:N[5]-3:S[5]-2:S[5]-2:	Ga[3x5]-5:N[5]-2:C-3:	Ga[3x5]-5:C[5]-3:	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2	N[5](Ga[3x5]N[5,5]N[5,6]S[5]2)(N[5]C[5])(CC[6a]C)	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N)	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2{1|C<4>,1|H<1>,2|C<3>,2|N<3>}	N[5](Ga[3x5]N[5,5]N[5,6]S[5]2)(N[5]C[5])(CC[6a]C){1|N<2>,1|N<3>,4|C<3>}	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N){1|N<2>,5|C<3>}	97.3832	0.000	1	97.3832	0.000	1	97.3832	0.000	1	97.3832	0.000	1	97.3832	0.000	1	132.3164	795.250	8
82	542	891	0:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	S[5]	3:3:2:1:1:	5:3:3:	5:3:	N[5,6]-3:N[5,5]-3:S[5]-2:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5]-3:	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2	N[5,6](Ga[5,5]N[5,5]S[5]Cl2)(C[5,6]C[5]C[6])(C[6]C[6]H)	S[5](Ga[5,5]N[5,5]N[5,6]Cl2)(C[5]N[5]N)	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5,6](Ga[5,5]N[5,5]S[5]Cl2)(C[5,6]C[5]C[6])(C[6]C[6]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	S[5](Ga[5,5]N[5,5]N[5,6]Cl2)(C[5]N[5]N){3|C<3>}	158.5660	0.000	1	152.9120	63.935	2	152.9120	63.935	2	152.9120	63.935	2	152.9120	63.935	2	132.3164	795.250	8
82	542	891	0:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	S[5]	3:3:2:1:1:	5:3:3:	5:3:	N[5,6]-3:N[5,5]-3:S[5]-2:Cl-1:Cl-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C[5]-3:	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2	N[5,6](Ga[5,5]N[5,5]S[5]Cl2)(C[5,6]C[5]C[6])(C[6]C[6]H)	S[5](Ga[5,5]N[5,5]N[5,6]Cl2)(C[5]N[5]N)	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2{1|H<1>,1|N<3>,3|C<3>}	N[5,6](Ga[5,5]N[5,5]S[5]Cl2)(C[5,6]C[5]C[6])(C[6]C[6]H){1|N<2>,2|H<1>,3|C<3>}	S[5](Ga[5,5]N[5,5]N[5,6]Cl2)(C[5]N[5]N){3|C<3>}	147.2580	0.000	1	152.9120	63.935	2	152.9120	63.935	2	152.9120	63.935	2	152.9120	63.935	2	132.3164	795.250	8
82	542	891	5:SPD5_SP2_SP2	Ga[3x5]	N[5,5]	S[5]	3:3:2:2:1:	5:3:2:	5:3:	N[5,5]-3:N[5,5]-3:S[5]-2:S[5]-2:Cl-1:	Ga[3x5]-5:C[5]-3:N[5]-2:	Ga[3x5]-5:C[5]-3:	Ga[3x5](N[5,5]C[5]N[5])2(S[5]C[5])2(Cl)	N[5,5](Ga[3x5]N[5,5]S[5]2Cl)(C[5]C[5]C)(N[5]C[5])	S[5](Ga[3x5]N[5,5]2S[5]Cl)(C[5]N[5]N)	Ga[3x5](N[5,5]C[5]N[5])2(S[5]C[5])2(Cl){2|C<4>,2|N<3>}	N[5,5](Ga[3x5]N[5,5]S[5]2Cl)(C[5]C[5]C)(N[5]C[5]){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	S[5](Ga[3x5]N[5,5]2S[5]Cl)(C[5]N[5]N){1|N<2>,3|C<3>}	82.3340	0.199	2	82.3340	0.040	2	82.3340	0.040	2	82.3340	0.040	2	82.6701	0.359	3	82.4429	1.039	6
82	542	891	5:SPD5_SP2_SP2	Ga[3x5]	N[5,5]	S[5]	3:3:3:2:2:	5:3:2:	5:3:	N[5,6]-3:N[5,5]-3:N[5]-3:S[5]-2:S[5]-2:	Ga[3x5]-5:C[5]-3:N[5]-2:	Ga[3x5]-5:C[5]-3:	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2	N[5,5](Ga[3x5]N[5,6]N[5]S[5]2)(C[5]C[5,6]C)(N[5]C[5])	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N)	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2{1|C<4>,1|H<1>,2|C<3>,2|N<3>}	N[5,5](Ga[3x5]N[5,6]N[5]S[5]2)(C[5]C[5,6]C)(N[5]C[5]){1|N<2>,1|N<3>,4|C<3>}	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N){1|N<2>,5|C<3>}	83.3425	0.000	1	83.3425	0.000	1	83.3425	0.000	1	83.3425	0.000	1	82.6701	0.359	3	82.4429	1.039	6
82	542	891	5:SPD5_SP2_SP2	Ga[3x5]	N[5]	S[5]	3:3:3:2:2:	5:2:3:	5:3:	N[5,6]-3:N[5,5]-3:N[5]-3:S[5]-2:S[5]-2:	Ga[3x5]-5:N[5]-2:C-3:	Ga[3x5]-5:C[5]-3:	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2	N[5](Ga[3x5]N[5,5]N[5,6]S[5]2)(N[5]C[5])(CC[6a]C)	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N)	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2{1|C<4>,1|H<1>,2|C<3>,2|N<3>}	N[5](Ga[3x5]N[5,5]N[5,6]S[5]2)(N[5]C[5])(CC[6a]C){1|N<2>,1|N<3>,4|C<3>}	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N){1|N<2>,5|C<3>}	83.7285	0.000	1	83.7285	0.000	1	83.7285	0.000	1	83.7285	0.000	1	83.7285	0.000	1	82.4429	1.039	6
82	542	891	5:SPD5_SP2_SP2	Ga[5,5]	N[5,5]	S[5]	3:3:2:1:1:	5:3:2:	5:3:	N[5,6]-3:N[5,5]-3:S[5]-2:Cl-1:Cl-1:	Ga[5,5]-5:C[5]-3:N[5]-2:	Ga[5,5]-5:C[5]-3:	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2	N[5,5](Ga[5,5]N[5,6]S[5]Cl2)(C[5]C[5,6]C)(N[5]C[5])	S[5](Ga[5,5]N[5,5]N[5,6]Cl2)(C[5]N[5]N)	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5,5](Ga[5,5]N[5,6]S[5]Cl2)(C[5]C[5,6]C)(N[5]C[5]){1|N<3>,2|C<3>}	S[5](Ga[5,5]N[5,5]N[5,6]Cl2)(C[5]N[5]N){3|C<3>}	82.0652	0.000	1	82.0652	0.000	1	81.4591	0.735	2	81.4591	0.735	2	81.4591	0.735	2	82.4429	1.039	6
82	542	891	5:SPD5_SP2_SP2	Ga[5,5]	N[5,5]	S[5]	3:3:2:1:1:	5:3:2:	5:3:	N[5,6]-3:N[5,5]-3:S[5]-2:Cl-1:Cl-1:	Ga[5,5]-5:C[5]-3:N[5]-2:	Ga[5,5]-5:C[5]-3:	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2	N[5,5](Ga[5,5]N[5,6]S[5]Cl2)(C[5]C[5,6]C[6a])(N[5]C[5])	S[5](Ga[5,5]N[5,5]N[5,6]Cl2)(C[5]N[5]N)	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2{1|H<1>,1|N<3>,3|C<3>}	N[5,5](Ga[5,5]N[5,6]S[5]Cl2)(C[5]C[5,6]C[6a])(N[5]C[5]){1|N<3>,4|C<3>}	S[5](Ga[5,5]N[5,5]N[5,6]Cl2)(C[5]N[5]N){3|C<3>}	80.8531	0.000	1	80.8531	0.000	1	81.4591	0.735	2	81.4591	0.735	2	81.4591	0.735	2	82.4429	1.039	6
82	542	893	0:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	O	3:3:2:2:2:	3:5:3:	5:3:	N[5,6]-3:N[5,6]-3:O[5]-2:O[5]-2:O-2:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	Ga[5,5]-5:C[6a]-3:	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(OC[6a])	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2O)(C[6]C[6]C)	O(Ga[5,5]N[5,6]2O[5]2)(C[6a]C[6a]2)	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(OC[6a]){2|C<4>,6|C<3>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2O)(C[6]C[6]C){1|H<1>,6|C<3>}	O(Ga[5,5]N[5,6]2O[5]2)(C[6a]C[6a]2)	94.2490	4.231	6	94.2490	17.903	6	94.2490	17.903	6	94.2490	17.903	6	93.3568	26.746	9	93.3568	26.746	9
82	542	893	0:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	O	3:3:3:2:2:	3:5:3:	5:3:	N[5,6]-3:N[5,6]-3:N[5,6]-3:O[5]-2:O-2:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	Ga[5,5]-5:C[6a]-3:	Ga[5,5](N[5,6]C[5,6,6a]C[6])3(O[5]C[5,6a])(OC[6a])	N[5,6](C[5,6,6a]C[5,6,6a]C[6,6a])(Ga[5,5]N[5,6]2O[5]O)(C[6]C[6]H)	O(Ga[5,5]N[5,6]3O[5])(C[6a]C[6a,6a]C[6a])	Ga[5,5](N[5,6]C[5,6,6a]C[6])3(O[5]C[5,6a])(OC[6a]){1|C<4>,2|H<1>,7|C<3>}	N[5,6](C[5,6,6a]C[5,6,6a]C[6,6a])(Ga[5,5]N[5,6]2O[5]O)(C[6]C[6]H){1|H<1>,7|C<3>}	O(Ga[5,5]N[5,6]3O[5])(C[6a]C[6a,6a]C[6a])	87.6462	4.199	2	87.6462	17.633	2	91.5725	55.063	3	91.5725	55.063	3	93.3568	26.746	9	93.3568	26.746	9
82	542	893	0:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	O	3:3:3:2:2:	3:5:3:	5:3:	N[5,6]-3:N[5,6]-3:N[5,6]-3:O[5]-2:O-2:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	Ga[5,5]-5:C[6a]-3:	Ga[5,5](N[5,6]C[5,6,6a]C[6])3(O[5]C[5,6a])(OC[6a])	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]2O[5]O)(C[6]C[6]C)	O(Ga[5,5]N[5,6]3O[5])(C[6a]C[6a,6a]C[6a])	Ga[5,5](N[5,6]C[5,6,6a]C[6])3(O[5]C[5,6a])(OC[6a]){1|C<4>,2|H<1>,7|C<3>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]2O[5]O)(C[6]C[6]C){1|H<1>,7|C<3>}	O(Ga[5,5]N[5,6]3O[5])(C[6a]C[6a,6a]C[6a])	99.4250	0.000	1	99.4250	0.000	1	91.5725	55.063	3	91.5725	55.063	3	93.3568	26.746	9	93.3568	26.746	9
82	542	893	0:SPD5_SP2_SP3	Ga[5,6,6]	N[5,6]	O	3:3:2:2:2:	5:3:4:	5:4:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:O-2:	Ga[5,6,6]-5:C[6]-3:C[5]-4:	Ga[5,6,6]-5:C-4:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(OC)	N[5,6](Ga[5,6,6]N[5,6]O[6]2O)(C[6]C[6,6a]H)(C[5]C[5]HH)	O(Ga[5,6,6]N[5,6]2O[6]2)(CC[6a]HH)	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(OC){4|C<3>,6|H<1>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2O)(C[6]C[6,6a]H)(C[5]C[5]HH){2|H<1>,4|C<3>}	O(Ga[5,6,6]N[5,6]2O[6]2)(CC[6a]HH)	103.9356	16.574	2	103.9356	274.691	2	103.9356	274.691	2	103.9356	274.691	2	103.9356	274.691	2	103.9356	274.691	2
82	542	909	0:SPD5_SP2_SP3	Ga[5,5]	N[5,6]	S	3:3:3:3:2:	5:3:3:	5:4:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:S-2:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:C-4:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(SC)	N[5,6](Ga[5,5]N[5,6]N[5]2S)(C[5,6]C[5]C[6])(C[6]C[6]H)	S(Ga[5,5]N[5,6]2N[5]2)(CH3)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(SC){4|H<1>,8|C<3>}	N[5,6](Ga[5,5]N[5,6]N[5]2S)(C[5,6]C[5]C[6])(C[6]C[6]H){3|H<1>,6|C<3>}	S(Ga[5,5]N[5,6]2N[5]2)(CH3)	96.8041	2.924	2	96.8041	8.548	2	96.8041	8.548	2	96.8041	8.548	2	96.8041	8.548	2	107.3893	154.533	4
82	542	909	0:SPD5_SP2_SP3	Ga[5,5]	N[5]	S	3:3:3:3:2:	5:3:3:	5:4:	N[5,6]-3:N[5,6]-3:N[5]-3:N[5]-3:S-2:	Ga[5,5]-5:C[5]-3:C[6a]-3:	Ga[5,5]-5:C-4:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(SC)	N[5](Ga[5,5]N[5,6]2N[5]S)(C[5]C[5,6]H)(C[6a]C[6a]2)	S(Ga[5,5]N[5,6]2N[5]2)(CH3)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5]C[6a]C[5])2(SC){4|H<1>,8|C<3>}	N[5](Ga[5,5]N[5,6]2N[5]S)(C[5]C[5,6]H)(C[6a]C[6a]2){2|C<4>,8|C<3>}	S(Ga[5,5]N[5,6]2N[5]2)(CH3)	117.9745	2.620	2	117.9745	6.864	2	117.9745	6.864	2	117.9745	6.864	2	117.9745	6.864	2	107.3893	154.533	4
82	542	940	0:SPD5_SP-NON_SP2	Ga[5,6,6]	N[5,6]	P	3:3:2:2:2:	5:3:4:	5:2:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:P-2:	Ga[5,6,6]-5:C[6]-3:C[5]-4:	Ga[5,6,6]-5:C-2:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(PC)	N[5,6](Ga[5,6,6]N[5,6]O[6]2P)(C[6]C[6,6a]H)(C[5]C[5]HH)	P(Ga[5,6,6]N[5,6]2O[6]2)(CO)	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(PC){4|C<3>,6|H<1>}	N[5,6](Ga[5,6,6]N[5,6]O[6]2P)(C[6]C[6,6a]H)(C[5]C[5]HH){2|H<1>,4|C<3>}	P(Ga[5,6,6]N[5,6]2O[6]2)(CO)	106.0348	12.831	2	106.0348	164.646	2	106.0348	164.646	2	106.0348	164.646	2	106.0348	164.646	2	106.0348	164.646	2
82	542	941	0:SPD5_SP2_SP2	Ga[5,5]	N[5]	N	3:3:2:2:2:	3:5:3:	5:2:	N[5]-3:N[5]-3:O[5]-2:O[5]-2:N-2:	C[5,6a]-3:Ga[5,5]-5:C[6a]-3:	Ga[5,5]-5:C-2:	Ga[5,5](N[5]C[5,6a]C[6a])2(O[5]C[5,6a])2(NC)	N[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]O[5]2N)(C[6a]C[6a]2)	N(Ga[5,5]N[5]2O[5]2)(CS)	Ga[5,5](N[5]C[5,6a]C[6a])2(O[5]C[5,6a])2(NC){8|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]O[5]2N)(C[6a]C[6a]2){1|H<1>,2|C<4>,7|C<3>}	N(Ga[5,5]N[5]2O[5]2)(CS)	112.4663	1.535	4	112.4663	2.357	4	112.4663	2.357	4	112.4663	2.357	4	112.4663	2.357	4	112.4663	2.357	4
82	542	944	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5,5,6]	I	3:3:3:1:1:	5:3:3:	5:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:I-1:I-1:	Ga[5,5]-5:C[5,6]-3:C[5,6]-3:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(I)2	N[5,5,6](Ga[5,5]N[5,6]2II)(C[5,6]C[5,6]C[6])2	I(Ga[5,5]N[5,5,6]N[5,6]2I)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(I)2{2|H<1>,6|C<3>}	N[5,5,6](Ga[5,5]N[5,6]2II)(C[5,6]C[5,6]C[6])2{2|H<1>,5|C<3>}	I(Ga[5,5]N[5,5,6]N[5,6]2I)	121.3135	1.443	2	121.3135	2.083	2	121.3135	2.083	2	121.3135	2.083	2	121.3135	2.083	2	104.8148	164.333	6
82	542	944	0:SPD5_SP-NON_SP2	Ga[5,5]	N[5,6]	I	3:3:3:1:1:	5:3:3:	5:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:I-1:I-1:	Ga[5,5]-5:C[5,6]-3:C[6]-3:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(I)2	N[5,6](Ga[5,5]N[5,5,6]N[5,6]II)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	I(Ga[5,5]N[5,5,6]N[5,6]2I)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(I)2{2|H<1>,6|C<3>}	N[5,6](Ga[5,5]N[5,5,6]N[5,6]II)(C[5,6]C[5,6]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	I(Ga[5,5]N[5,5,6]N[5,6]2I)	96.5654	0.993	4	96.5654	0.985	4	96.5654	0.985	4	96.5654	0.985	4	96.5654	0.985	4	104.8148	164.333	6
82	542	976	0:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	O[5]	3:3:2:2:2:	3:5:3:	3:5:	N[5,6]-3:N[5,6]-3:O[5]-2:O[5]-2:O-2:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	C[5,6a]-3:Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(OC[6a])	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2O)(C[6]C[6]C)	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]O)	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(OC[6a]){2|C<4>,6|C<3>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2O)(C[6]C[6]C){1|H<1>,6|C<3>}	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]O){1|H<1>,6|C<3>}	92.1818	1.250	6	92.1818	1.564	6	92.1818	1.564	6	92.1818	1.564	6	91.5644	4.469	8	91.8316	3.346	12
82	542	976	0:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	O[5]	3:3:3:2:2:	3:5:3:	3:5:	N[5,6]-3:N[5,6]-3:N[5,6]-3:O[5]-2:O-2:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	C[5,6a]-3:Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6,6a]C[6])3(O[5]C[5,6a])(OC[6a])	N[5,6](C[5,6,6a]C[5,6,6a]C[6,6a])(Ga[5,5]N[5,6]2O[5]O)(C[6]C[6]H)	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]3O)	Ga[5,5](N[5,6]C[5,6,6a]C[6])3(O[5]C[5,6a])(OC[6a]){1|C<4>,2|H<1>,7|C<3>}	N[5,6](C[5,6,6a]C[5,6,6a]C[6,6a])(Ga[5,5]N[5,6]2O[5]O)(C[6]C[6]H){1|H<1>,7|C<3>}	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]3O){1|H<1>,7|C<3>}	89.7122	3.784	2	89.7122	14.318	2	89.7122	14.318	2	89.7122	14.318	2	91.5644	4.469	8	91.8316	3.346	12
82	542	976	0:SPD5_SP2_SP2	Ga[5,5]	N[5]	O[5]	3:3:2:2:2:	3:5:3:	3:5:	N[5]-3:N[5]-3:O[5]-2:O[5]-2:N-2:	C[5,6a]-3:Ga[5,5]-5:C[6a]-3:	C[5,6a]-3:Ga[5,5]-5:	Ga[5,5](N[5]C[5,6a]C[6a])2(O[5]C[5,6a])2(NC)	N[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]O[5]2N)(C[6a]C[6a]2)	O[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]2O[5]N)	Ga[5,5](N[5]C[5,6a]C[6a])2(O[5]C[5,6a])2(NC){8|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]O[5]2N)(C[6a]C[6a]2){1|H<1>,2|C<4>,7|C<3>}	O[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]2O[5]N){1|C<4>,6|C<3>}	92.3660	1.126	4	92.3660	1.269	4	92.3660	1.269	4	92.3660	1.269	4	92.3660	1.269	4	91.8316	3.346	12
82	542	976	5:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	O[5]	3:3:2:2:1:	3:5:3:	3:5:	N[5,6]-3:N[5,6]-3:O[5]-2:O[5]-2:Cl-1:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	C[5,6a]-3:Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(Cl)	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2Cl)(C[6]C[6]C)	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]Cl)	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(Cl){2|C<4>,6|C<3>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2Cl)(C[6]C[6]C){1|H<1>,6|C<3>}	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]Cl){1|Cl<1>,6|C<3>}	87.4147	6.118	2	87.4147	37.427	2	87.4147	37.427	2	87.4147	37.427	2	84.3105	7.930	9	83.7489	6.071	13
82	542	976	5:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	O[5]	3:3:2:2:2:	3:5:3:	3:5:	N[5,6]-3:N[5,6]-3:O[5]-2:O[5]-2:O-2:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	C[5,6a]-3:Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(OC[6a])	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2O)(C[6]C[6]C)	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]O)	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(OC[6a]){2|C<4>,6|C<3>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]O[5]2O)(C[6]C[6]C){1|H<1>,6|C<3>}	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]O){1|H<1>,6|C<3>}	83.5586	0.307	6	83.5586	0.094	6	83.5586	0.094	6	83.5586	0.094	6	84.3105	7.930	9	83.7489	6.071	13
82	542	976	5:SPD5_SP2_SP2	Ga[5,5]	N[5,6]	O[5]	3:3:3:2:2:	3:5:3:	3:5:	N[5,6]-3:N[5,6]-3:N[5,6]-3:O[5]-2:O-2:	C[5,6,6a]-3:Ga[5,5]-5:C[6]-3:	C[5,6a]-3:Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6,6a]C[6])3(O[5]C[5,6a])(OC[6a])	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]2O[5]O)(C[6]C[6]C)	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]3O)	Ga[5,5](N[5,6]C[5,6,6a]C[6])3(O[5]C[5,6a])(OC[6a]){1|C<4>,2|H<1>,7|C<3>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(Ga[5,5]N[5,6]2O[5]O)(C[6]C[6]C){1|H<1>,7|C<3>}	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]3O){1|H<1>,7|C<3>}	82.6136	0.000	1	82.6136	0.000	1	82.6136	0.000	1	82.6136	0.000	1	84.3105	7.930	9	83.7489	6.071	13
82	542	976	5:SPD5_SP2_SP2	Ga[5,5]	N[5]	O[5]	3:3:2:2:2:	3:5:3:	3:5:	N[5]-3:N[5]-3:O[5]-2:O[5]-2:N-2:	C[5,6a]-3:Ga[5,5]-5:C[6a]-3:	C[5,6a]-3:Ga[5,5]-5:	Ga[5,5](N[5]C[5,6a]C[6a])2(O[5]C[5,6a])2(NC)	N[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]O[5]2N)(C[6a]C[6a]2)	O[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]2O[5]N)	Ga[5,5](N[5]C[5,6a]C[6a])2(O[5]C[5,6a])2(NC){8|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]O[5]2N)(C[6a]C[6a]2){1|H<1>,2|C<4>,7|C<3>}	O[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]2O[5]N){1|C<4>,6|C<3>}	82.4852	0.249	4	82.4852	0.062	4	82.4852	0.062	4	82.4852	0.062	4	82.4852	0.062	4	83.7489	6.071	13
82	622	622	0:SPD5_SP2_SP2	Ga[5,6,6]	O[6]	O[6]	3:3:2:2:1:	5:3:	5:3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:Cl-1:	Ga[5,6,6]-5:C[6,6a]-3:	Ga[5,6,6]-5:C[6,6a]-3:	Ga[5,6,6](N[5,6]C[5,6]C[6])2(O[6]C[6,6a])2(Cl)	O[6](Ga[5,6,6]N[5,6]2O[6]Cl)(C[6,6a]C[6,6a]C[6a])	O[6](Ga[5,6,6]N[5,6]2O[6]Cl)(C[6,6a]C[6,6a]C[6a])	Ga[5,6,6](N[5,6]C[5,6]C[6])2(O[6]C[6,6a])2(Cl){2|C<4>,4|C<3>,4|H<1>}	O[6](Ga[5,6,6]N[5,6]2O[6]Cl)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	O[6](Ga[5,6,6]N[5,6]2O[6]Cl)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	88.2681	0.000	1	88.2681	0.000	1	88.2681	0.000	1	88.2681	0.000	1	86.9369	17.006	4	86.9369	17.006	4
82	622	622	0:SPD5_SP2_SP2	Ga[5,6,6]	O[6]	O[6]	3:3:2:2:2:	5:3:	5:3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:O-2:	Ga[5,6,6]-5:C[6,6a]-3:	Ga[5,6,6]-5:C[6,6a]-3:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(OC)	O[6](Ga[5,6,6]N[5,6]2O[6]O)(C[6,6a]C[6,6a]C[6a])	O[6](Ga[5,6,6]N[5,6]2O[6]O)(C[6,6a]C[6,6a]C[6a])	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(OC){4|C<3>,6|H<1>}	O[6](Ga[5,6,6]N[5,6]2O[6]O)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	O[6](Ga[5,6,6]N[5,6]2O[6]O)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	91.1364	0.000	1	91.1364	0.000	1	91.1364	0.000	1	89.0820	8.441	2	86.9369	17.006	4	86.9369	17.006	4
82	622	622	0:SPD5_SP2_SP2	Ga[5,6,6]	O[6]	O[6]	3:3:2:2:2:	5:3:	5:3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:P-2:	Ga[5,6,6]-5:C[6,6a]-3:	Ga[5,6,6]-5:C[6,6a]-3:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(PC)	O[6](Ga[5,6,6]N[5,6]2O[6]P)(C[6,6a]C[6,6a]C[6a])	O[6](Ga[5,6,6]N[5,6]2O[6]P)(C[6,6a]C[6,6a]C[6a])	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(PC){4|C<3>,6|H<1>}	O[6](Ga[5,6,6]N[5,6]2O[6]P)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	O[6](Ga[5,6,6]N[5,6]2O[6]P)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	87.0276	0.000	1	87.0276	0.000	1	87.0276	0.000	1	89.0820	8.441	2	86.9369	17.006	4	86.9369	17.006	4
82	622	622	0:SPD5_SP2_SP2	Ga[5,6,6]	O[6]	O[6]	3:3:2:2:4:	5:3:	5:3:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:C-4:	Ga[5,6,6]-5:C[6]-3:	Ga[5,6,6]-5:C[6]-3:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6])2(CH3)	O[6](Ga[5,6,6]N[5,6]2O[6]C)(C[6]C[6a]C[6])	O[6](Ga[5,6,6]N[5,6]2O[6]C)(C[6]C[6a]C[6])	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6])2(CH3){2|C<4>,4|C<3>,4|H<1>}	O[6](Ga[5,6,6]N[5,6]2O[6]C)(C[6]C[6a]C[6]){1|H<1>,2|C<4>,5|C<3>}	O[6](Ga[5,6,6]N[5,6]2O[6]C)(C[6]C[6a]C[6]){1|H<1>,2|C<4>,5|C<3>}	81.3154	0.000	1	81.3154	0.000	1	81.3154	0.000	1	81.3154	0.000	1	86.9369	17.006	4	86.9369	17.006	4
82	622	790	0:SPD5_SP-NON_SP2	Ga[5,6,6]	O[6]	Cl	3:3:2:2:1:	5:3:	5:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:Cl-1:	Ga[5,6,6]-5:C[6,6a]-3:	Ga[5,6,6]-5:	Ga[5,6,6](N[5,6]C[5,6]C[6])2(O[6]C[6,6a])2(Cl)	O[6](Ga[5,6,6]N[5,6]2O[6]Cl)(C[6,6a]C[6,6a]C[6a])	Cl(Ga[5,6,6]N[5,6]2O[6]2)	Ga[5,6,6](N[5,6]C[5,6]C[6])2(O[6]C[6,6a])2(Cl){2|C<4>,4|C<3>,4|H<1>}	O[6](Ga[5,6,6]N[5,6]2O[6]Cl)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	Cl(Ga[5,6,6]N[5,6]2O[6]2)	106.0998	10.306	2	106.0998	106.207	2	106.0998	106.207	2	106.0998	106.207	2	106.0998	106.207	2	106.0998	106.207	2
82	622	871	0:SPD5_SP2_SP3	Ga[5,6]	O[6]	O	4:2:2:3:2:	5:3:	5:1:1:	N[5,6]-4:O[6]-2:O[5]-2:O-3:O-2:	Ga[5,6]-5:C[6,6a]-3:	Ga[5,6]-5:H-1:H-1:	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC)	O[6](Ga[5,6]N[5,6]O[5]OO)(C[6,6a]C[6,6a]C[6a])	O(Ga[5,6]N[5,6]O[5]O[6]O)(H)2	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC){1|O<1>,2|C<3>,4|H<1>}	O[6](Ga[5,6]N[5,6]O[5]OO)(C[6,6a]C[6,6a]C[6a]){1|H<1>,3|C<3>,3|C<4>}	O(Ga[5,6]N[5,6]O[5]O[6]O)(H)2	92.4739	0.000	1	92.4739	0.000	1	92.4739	0.000	1	92.4739	0.000	1	92.4739	0.000	1	92.4739	0.000	1
82	622	893	0:SPD5_SP2_SP2	Ga[5,6]	O[6]	O	4:2:2:3:2:	5:3:	5:3:	N[5,6]-4:O[6]-2:O[5]-2:O-3:O-2:	Ga[5,6]-5:C[6,6a]-3:	Ga[5,6]-5:C-3:	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC)	O[6](Ga[5,6]N[5,6]O[5]OO)(C[6,6a]C[6,6a]C[6a])	O(Ga[5,6]N[5,6]O[5]O[6]O)(CCO)	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC){1|O<1>,2|C<3>,4|H<1>}	O[6](Ga[5,6]N[5,6]O[5]OO)(C[6,6a]C[6,6a]C[6a]){1|H<1>,3|C<3>,3|C<4>}	O(Ga[5,6]N[5,6]O[5]O[6]O)(CCO)	91.4931	0.000	1	91.4931	0.000	1	91.4931	0.000	1	91.4931	0.000	1	91.4931	0.000	1	91.4931	0.000	1
82	622	893	0:SPD5_SP2_SP3	Ga[5,6,6]	O[6]	O	3:3:2:2:2:	5:3:	5:4:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:O-2:	Ga[5,6,6]-5:C[6,6a]-3:	Ga[5,6,6]-5:C-4:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(OC)	O[6](Ga[5,6,6]N[5,6]2O[6]O)(C[6,6a]C[6,6a]C[6a])	O(Ga[5,6,6]N[5,6]2O[6]2)(CC[6a]HH)	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(OC){4|C<3>,6|H<1>}	O[6](Ga[5,6,6]N[5,6]2O[6]O)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	O(Ga[5,6,6]N[5,6]2O[6]2)(CC[6a]HH)	108.9394	13.637	2	108.9394	185.959	2	108.9394	185.959	2	108.9394	185.959	2	108.9394	185.959	2	108.9394	185.959	2
82	622	940	0:SPD5_SP-NON_SP2	Ga[5,6,6]	O[6]	P	3:3:2:2:2:	5:3:	5:2:	N[5,6]-3:N[5,6]-3:O[6]-2:O[6]-2:P-2:	Ga[5,6,6]-5:C[6,6a]-3:	Ga[5,6,6]-5:C-2:	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(PC)	O[6](Ga[5,6,6]N[5,6]2O[6]P)(C[6,6a]C[6,6a]C[6a])	P(Ga[5,6,6]N[5,6]2O[6]2)(CO)	Ga[5,6,6](N[5,6]C[5]C[6])2(O[6]C[6,6a])2(PC){4|C<3>,6|H<1>}	O[6](Ga[5,6,6]N[5,6]2O[6]P)(C[6,6a]C[6,6a]C[6a]){3|C<4>,5|C<3>}	P(Ga[5,6,6]N[5,6]2O[6]2)(CO)	108.5080	4.477	2	108.5080	20.047	2	108.5080	20.047	2	108.5080	20.047	2	108.5080	20.047	2	108.5080	20.047	2
82	622	976	0:SPD5_SP2_SP2	Ga[5,6]	O[6]	O[5]	4:2:2:3:2:	5:3:	5:3:	N[5,6]-4:O[6]-2:O[5]-2:O-3:O-2:	Ga[5,6]-5:C[6,6a]-3:	Ga[5,6]-5:C[5]-3:	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC)	O[6](Ga[5,6]N[5,6]O[5]OO)(C[6,6a]C[6,6a]C[6a])	O[5](Ga[5,6]N[5,6]O[6]OO)(C[5]C[5]O)	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC){1|O<1>,2|C<3>,4|H<1>}	O[6](Ga[5,6]N[5,6]O[5]OO)(C[6,6a]C[6,6a]C[6a]){1|H<1>,3|C<3>,3|C<4>}	O[5](Ga[5,6]N[5,6]O[6]OO)(C[5]C[5]O){1|C<3>,2|C<4>,2|H<1>}	97.6759	0.000	1	97.6759	0.000	1	97.6759	0.000	1	97.6759	0.000	1	97.6759	0.000	1	97.6759	0.000	1
82	622	999	6:SPD5_SP2_SP3	Ga[5,6]	O[6]	N[5,6]	4:2:2:3:2:	5:3:	5:4:4:4:	N[5,6]-4:O[6]-2:O[5]-2:O-3:O-2:	Ga[5,6]-5:C[6,6a]-3:	Ga[5,6]-5:C[6]-4:C[5]-4:C-4:	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC)	O[6](Ga[5,6]N[5,6]O[5]OO)(C[6,6a]C[6,6a]C[6a])	N[5,6](Ga[5,6]O[5]O[6]OO)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CCHH)	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC){1|O<1>,2|C<3>,4|H<1>}	O[6](Ga[5,6]N[5,6]O[5]OO)(C[6,6a]C[6,6a]C[6a]){1|H<1>,3|C<3>,3|C<4>}	N[5,6](Ga[5,6]O[5]O[6]OO)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CCHH){1|O<1>,2|C<3>}	95.7745	0.000	1	95.7745	0.000	1	95.7745	0.000	1	95.7745	0.000	1	95.7745	0.000	1	95.7745	0.000	1
82	790	790	0:SPD5_SP-NON_SP-NON	Ga[5,5]	Cl	Cl	3:3:2:1:1:	5:	5:	N[5,6]-3:N[5,5]-3:S[5]-2:Cl-1:Cl-1:	Ga[5,5]-5:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	111.7510	0.000	1	108.5440	20.570	2	108.5440	20.570	2	108.5440	20.570	2	112.7630	16.648	6	112.7630	16.648	6
82	790	790	0:SPD5_SP-NON_SP-NON	Ga[5,5]	Cl	Cl	3:3:2:1:1:	5:	5:	N[5,6]-3:N[5,5]-3:S[5]-2:Cl-1:Cl-1:	Ga[5,5]-5:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2{1|H<1>,1|N<3>,3|C<3>}	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	105.3370	0.000	1	108.5440	20.570	2	108.5440	20.570	2	108.5440	20.570	2	112.7630	16.648	6	112.7630	16.648	6
82	790	790	0:SPD5_SP-NON_SP-NON	Ga[5,5]	Cl	Cl	3:3:3:1:1:	5:	5:	N[5,5]-3:N[5,5]-3:N[5,5,6]-3:Cl-1:Cl-1:	Ga[5,5]-5:	Ga[5,5]-5:	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2	Cl(Ga[5,5]N[5,5,6]N[5,5]2Cl)	Cl(Ga[5,5]N[5,5,6]N[5,5]2Cl)	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2{2|N<3>,6|C<3>}	Cl(Ga[5,5]N[5,5,6]N[5,5]2Cl)	Cl(Ga[5,5]N[5,5,6]N[5,5]2Cl)	113.9575	0.470	2	115.1303	4.237	3	115.1303	4.237	3	114.8725	3.091	4	112.7630	16.648	6	112.7630	16.648	6
82	790	790	0:SPD5_SP-NON_SP-NON	Ga[5,5]	Cl	Cl	3:3:3:1:1:	5:	5:	N[5,5]-3:N[5,5]-3:N[5,5,6]-3:Cl-1:Cl-1:	Ga[5,5]-5:	Ga[5,5]-5:	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2	Cl(Ga[5,5]N[5,5,6]N[5,5]2Cl)	Cl(Ga[5,5]N[5,5,6]N[5,5]2Cl)	Ga[5,5](N[5,5]C[5,6a]C[5,5])2(N[5,5,6]C[5,6]2)(Cl)2{2|O<2>,6|C<3>}	Cl(Ga[5,5]N[5,5,6]N[5,5]2Cl)	Cl(Ga[5,5]N[5,5,6]N[5,5]2Cl)	117.4760	0.000	1	115.1303	4.237	3	115.1303	4.237	3	114.8725	3.091	4	112.7630	16.648	6	112.7630	16.648	6
82	790	790	0:SPD5_SP-NON_SP-NON	Ga[5,5]	Cl	Cl	3:3:3:1:1:	5:	5:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:Cl-1:Cl-1:	Ga[5,5]-5:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(Cl)2	Cl(Ga[5,5]N[5,5,6]N[5,6]2Cl)	Cl(Ga[5,5]N[5,5,6]N[5,6]2Cl)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(Cl)2{2|H<1>,6|C<3>}	Cl(Ga[5,5]N[5,5,6]N[5,6]2Cl)	Cl(Ga[5,5]N[5,5,6]N[5,6]2Cl)	114.0990	0.000	1	114.0990	0.000	1	114.0990	0.000	1	114.8725	3.091	4	112.7630	16.648	6	112.7630	16.648	6
82	790	891	0:SPD5_SP-NON_SP2	Ga[3x5]	Cl	S[5]	3:3:2:2:1:	5:	5:3:	N[5,5]-3:N[5,5]-3:S[5]-2:S[5]-2:Cl-1:	Ga[3x5]-5:	Ga[3x5]-5:C[5]-3:	Ga[3x5](N[5,5]C[5]N[5])2(S[5]C[5])2(Cl)	Cl(Ga[3x5]N[5,5]2S[5]2)	S[5](Ga[3x5]N[5,5]2S[5]Cl)(C[5]N[5]N)	Ga[3x5](N[5,5]C[5]N[5])2(S[5]C[5])2(Cl){2|C<4>,2|N<3>}	Cl(Ga[3x5]N[5,5]2S[5]2)	S[5](Ga[3x5]N[5,5]2S[5]Cl)(C[5]N[5]N){1|N<2>,3|C<3>}	107.0095	2.665	2	107.0095	7.103	2	107.0095	7.103	2	107.0095	7.103	2	107.0095	7.103	2	102.7725	26.232	6
82	790	891	0:SPD5_SP-NON_SP2	Ga[5,5]	Cl	S[5]	3:3:2:1:1:	5:	5:3:	N[5,6]-3:N[5,5]-3:S[5]-2:Cl-1:Cl-1:	Ga[5,5]-5:	Ga[5,5]-5:C[5]-3:	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	S[5](Ga[5,5]N[5,5]N[5,6]Cl2)(C[5]N[5]N)	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	S[5](Ga[5,5]N[5,5]N[5,6]Cl2)(C[5]N[5]N){3|C<3>}	99.0755	1.184	2	100.6540	23.399	4	100.6540	23.399	4	100.6540	23.399	4	100.6540	23.399	4	102.7725	26.232	6
82	790	891	0:SPD5_SP-NON_SP2	Ga[5,5]	Cl	S[5]	3:3:2:1:1:	5:	5:3:	N[5,6]-3:N[5,5]-3:S[5]-2:Cl-1:Cl-1:	Ga[5,5]-5:	Ga[5,5]-5:C[5]-3:	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	S[5](Ga[5,5]N[5,5]N[5,6]Cl2)(C[5]N[5]N)	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2{1|H<1>,1|N<3>,3|C<3>}	Cl(Ga[5,5]N[5,5]N[5,6]S[5]Cl)	S[5](Ga[5,5]N[5,5]N[5,6]Cl2)(C[5]N[5]N){3|C<3>}	102.2324	7.670	2	100.6540	23.399	4	100.6540	23.399	4	100.6540	23.399	4	100.6540	23.399	4	102.7725	26.232	6
82	790	976	0:SPD5_SP-NON_SP2	Ga[5,5]	Cl	O[5]	3:3:2:2:1:	5:	3:5:	N[5,6]-3:N[5,6]-3:O[5]-2:O[5]-2:Cl-1:	Ga[5,5]-5:	C[5,6a]-3:Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(Cl)	Cl(Ga[5,5]N[5,6]2O[5]2)	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]Cl)	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(Cl){2|C<4>,6|C<3>}	Cl(Ga[5,5]N[5,6]2O[5]2)	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]Cl){1|Cl<1>,6|C<3>}	116.5850	0.000	1	116.5850	0.000	1	116.5850	0.000	1	116.5850	0.000	1	116.5850	0.000	1	116.5850	0.000	1
82	813	813	0:SPD5_SP2_SP2	Ga[5,3x6]	N[5,5a,6]	N[5a,6,6]	3:3:3:3:3:	5:3:3:	5:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-3:	Ga[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	Ga[5,3x6]-5:C[5a,6]-3:C[5a,6]-3:	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH)	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH){11|C<3>}	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){1|C<4>,1|H<1>,7|C<3>}	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	153.9360	0.000	1	154.8240	1.577	2	154.8240	1.577	2	154.8240	1.577	2	154.8240	1.577	2	154.8240	1.577	2
82	813	813	0:SPD5_SP2_SP2	Ga[5,3x6]	N[5,5a,6]	N[5a,6,6]	3:3:3:3:3:	5:3:3:	5:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-3:	Ga[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	Ga[5,3x6]-5:C[5a,6]-3:C[5a,6]-3:	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH)	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH){11|C<3>}	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|C<4>,7|C<3>}	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	155.7120	0.000	1	154.8240	1.577	2	154.8240	1.577	2	154.8240	1.577	2	154.8240	1.577	2	154.8240	1.577	2
82	813	813	5:SPD5_SP2_SP2	Ga[5,3x6]	N[5,5a,6]	N[5,5a,6]	3:3:3:3:3:	5:3:3:	5:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-3:	Ga[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	Ga[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH)	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH){11|C<3>}	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){1|C<4>,1|H<1>,7|C<3>}	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|C<4>,7|C<3>}	79.3812	0.000	1	79.3812	0.000	1	79.3812	0.000	1	79.3812	0.000	1	79.3812	0.000	1	79.3812	0.000	1
82	813	813	6:SPD5_SP2_SP2	Ga[5,3x6]	N[5,5a,6]	N[5a,6,6]	3:3:3:3:3:	5:3:3:	5:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-3:	Ga[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	Ga[5,3x6]-5:C[5a,6]-3:C[5a,6]-3:	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH)	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH){11|C<3>}	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){1|C<4>,1|H<1>,7|C<3>}	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	88.5524	0.000	1	88.7343	0.066	2	88.7343	0.066	2	88.7343	0.066	2	88.7343	0.066	2	90.1895	6.386	3
82	813	813	6:SPD5_SP2_SP2	Ga[5,3x6]	N[5,5a,6]	N[5a,6,6]	3:3:3:3:3:	5:3:3:	5:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-3:	Ga[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	Ga[5,3x6]-5:C[5a,6]-3:C[5a,6]-3:	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH)	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH){11|C<3>}	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|C<4>,7|C<3>}	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	88.9162	0.000	1	88.7343	0.066	2	88.7343	0.066	2	88.7343	0.066	2	88.7343	0.066	2	90.1895	6.386	3
82	813	813	6:SPD5_SP2_SP2	Ga[5,3x6]	N[5a,6,6]	N[5a,6,6]	3:3:3:3:3:	5:3:3:	5:3:3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-3:	Ga[5,3x6]-5:C[5a,6]-3:C[5a,6]-3:	Ga[5,3x6]-5:C[5a,6]-3:C[5a,6]-3:	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH)	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH){11|C<3>}	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	93.1000	0.000	1	93.1000	0.000	1	93.1000	0.000	1	93.1000	0.000	1	93.1000	0.000	1	90.1895	6.386	3
82	813	871	0:SPD5_SP2_SP3	Ga[5,3x6]	N[5,5a,6]	O	3:3:3:3:3:	5:3:3:	5:1:1:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-3:	Ga[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	Ga[5,3x6]-5:H-1:H-1:	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH)	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	O(Ga[5,3x6]N[5,5a,6]2N[5a,6,6]2)(H)2	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH){11|C<3>}	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){1|C<4>,1|H<1>,7|C<3>}	O(Ga[5,3x6]N[5,5a,6]2N[5a,6,6]2)(H)2	103.3250	0.000	1	102.7530	0.654	2	102.7530	0.654	2	102.7530	0.654	2	102.7530	0.654	2	102.1123	0.871	4
82	813	871	0:SPD5_SP2_SP3	Ga[5,3x6]	N[5,5a,6]	O	3:3:3:3:3:	5:3:3:	5:1:1:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-3:	Ga[5,3x6]-5:C[5,5a]-3:C[5a,6]-3:	Ga[5,3x6]-5:H-1:H-1:	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH)	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	O(Ga[5,3x6]N[5,5a,6]2N[5a,6,6]2)(H)2	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH){11|C<3>}	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2O)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|C<4>,7|C<3>}	O(Ga[5,3x6]N[5,5a,6]2N[5a,6,6]2)(H)2	102.1810	0.000	1	102.7530	0.654	2	102.7530	0.654	2	102.7530	0.654	2	102.7530	0.654	2	102.1123	0.871	4
82	813	871	0:SPD5_SP2_SP3	Ga[5,3x6]	N[5a,6,6]	O	3:3:3:3:3:	5:3:3:	5:1:1:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-3:	Ga[5,3x6]-5:C[5a,6]-3:C[5a,6]-3:	Ga[5,3x6]-5:H-1:H-1:	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH)	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2	O(Ga[5,3x6]N[5,5a,6]2N[5a,6,6]2)(H)2	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OHH){11|C<3>}	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6]O)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	O(Ga[5,3x6]N[5,5a,6]2N[5a,6,6]2)(H)2	101.4715	0.564	2	101.4715	0.318	2	101.4715	0.318	2	101.4715	0.318	2	101.4715	0.318	2	102.1123	0.871	4
82	830	830	0:SPD5_SP-NON_SP-NON	Ga[5,5]	F	F	3:3:3:1:1:	5:	5:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:F-1:F-1:	Ga[5,5]-5:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(F)2	F(Ga[5,5]N[5,5,6]N[5,6]2F)	F(Ga[5,5]N[5,5,6]N[5,6]2F)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(F)2{2|H<1>,6|C<3>}	F(Ga[5,5]N[5,5,6]N[5,6]2F)	F(Ga[5,5]N[5,5,6]N[5,6]2F)	98.3928	0.000	1	98.3928	0.000	1	98.3928	0.000	1	98.3928	0.000	1	98.3928	0.000	1	98.3928	0.000	1
82	871	893	0:SPD5_SP2_SP3	Ga[5,5]	O	O	4:2:2:3:2:	5:1:1:	5:3:	N[5,5]-4:O[5]-2:O[5]-2:O-3:O-2:	Ga[5,5]-5:H-1:H-1:	Ga[5,5]-5:C-3:	Ga[5,5](N[5,5]C[5]2C)(O[5]C[5])2(OHH)(OC)	O(Ga[5,5]N[5,5]O[5]2O)(H)2	O(Ga[5,5]N[5,5]O[5]2O)(CCO)	Ga[5,5](N[5,5]C[5]2C)(O[5]C[5])2(OHH)(OC){2|O<1>,4|H<1>}	O(Ga[5,5]N[5,5]O[5]2O)(H)2	O(Ga[5,5]N[5,5]O[5]2O)(CCO)	93.2352	0.000	1	93.2352	0.000	1	93.2352	0.000	1	93.2352	0.000	1	93.2352	0.000	1	92.8741	0.261	2
82	871	893	0:SPD5_SP2_SP3	Ga[5,6]	O	O	4:2:2:3:2:	5:1:1:	5:3:	N[5,6]-4:O[6]-2:O[5]-2:O-3:O-2:	Ga[5,6]-5:H-1:H-1:	Ga[5,6]-5:C-3:	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC)	O(Ga[5,6]N[5,6]O[5]O[6]O)(H)2	O(Ga[5,6]N[5,6]O[5]O[6]O)(CCO)	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC){1|O<1>,2|C<3>,4|H<1>}	O(Ga[5,6]N[5,6]O[5]O[6]O)(H)2	O(Ga[5,6]N[5,6]O[5]O[6]O)(CCO)	92.5130	0.000	1	92.5130	0.000	1	92.5130	0.000	1	92.5130	0.000	1	92.5130	0.000	1	92.8741	0.261	2
82	871	976	0:SPD5_SP2_SP3	Ga[5,5]	O	O[5]	4:2:2:3:2:	5:1:1:	5:3:	N[5,5]-4:O[5]-2:O[5]-2:O-3:O-2:	Ga[5,5]-5:H-1:H-1:	Ga[5,5]-5:C[5]-3:	Ga[5,5](N[5,5]C[5]2C)(O[5]C[5])2(OHH)(OC)	O(Ga[5,5]N[5,5]O[5]2O)(H)2	O[5](Ga[5,5]N[5,5]O[5]OO)(C[5]C[5]O)	Ga[5,5](N[5,5]C[5]2C)(O[5]C[5])2(OHH)(OC){2|O<1>,4|H<1>}	O(Ga[5,5]N[5,5]O[5]2O)(H)2	O[5](Ga[5,5]N[5,5]O[5]OO)(C[5]C[5]O){1|C<3>,2|C<4>,2|H<1>}	93.1818	5.698	2	93.1818	32.472	2	93.1818	32.472	2	93.1818	32.472	2	93.1818	32.472	2	91.4565	25.166	3
82	871	976	0:SPD5_SP2_SP3	Ga[5,6]	O	O[5]	4:2:2:3:2:	5:1:1:	5:3:	N[5,6]-4:O[6]-2:O[5]-2:O-3:O-2:	Ga[5,6]-5:H-1:H-1:	Ga[5,6]-5:C[5]-3:	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC)	O(Ga[5,6]N[5,6]O[5]O[6]O)(H)2	O[5](Ga[5,6]N[5,6]O[6]OO)(C[5]C[5]O)	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC){1|O<1>,2|C<3>,4|H<1>}	O(Ga[5,6]N[5,6]O[5]O[6]O)(H)2	O[5](Ga[5,6]N[5,6]O[6]OO)(C[5]C[5]O){1|C<3>,2|C<4>,2|H<1>}	88.0058	0.000	1	88.0058	0.000	1	88.0058	0.000	1	88.0058	0.000	1	88.0058	0.000	1	91.4565	25.166	3
82	871	999	0:SPD5_SP3_SP3	Ga[5,5]	O	N[5,5]	4:2:2:3:2:	5:1:1:	5:4:4:4:	N[5,5]-4:O[5]-2:O[5]-2:O-3:O-2:	Ga[5,5]-5:H-1:H-1:	Ga[5,5]-5:C[5]-4:C[5]-4:C-4:	Ga[5,5](N[5,5]C[5]2C)(O[5]C[5])2(OHH)(OC)	O(Ga[5,5]N[5,5]O[5]2O)(H)2	N[5,5](Ga[5,5]O[5]2OO)(C[5]C[5]HH)2(CCHH)	Ga[5,5](N[5,5]C[5]2C)(O[5]C[5])2(OHH)(OC){2|O<1>,4|H<1>}	O(Ga[5,5]N[5,5]O[5]2O)(H)2	N[5,5](Ga[5,5]O[5]2OO)(C[5]C[5]HH)2(CCHH){2|O<1>}	174.5660	0.000	1	174.5660	0.000	1	174.5660	0.000	1	174.5660	0.000	1	174.5660	0.000	1	171.2930	21.425	2
82	871	999	0:SPD5_SP3_SP3	Ga[5,6]	O	N[5,6]	4:2:2:3:2:	5:1:1:	5:4:4:4:	N[5,6]-4:O[6]-2:O[5]-2:O-3:O-2:	Ga[5,6]-5:H-1:H-1:	Ga[5,6]-5:C[6]-4:C[5]-4:C-4:	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC)	O(Ga[5,6]N[5,6]O[5]O[6]O)(H)2	N[5,6](Ga[5,6]O[5]O[6]OO)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CCHH)	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC){1|O<1>,2|C<3>,4|H<1>}	O(Ga[5,6]N[5,6]O[5]O[6]O)(H)2	N[5,6](Ga[5,6]O[5]O[6]OO)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CCHH){1|O<1>,2|C<3>}	168.0200	0.000	1	168.0200	0.000	1	168.0200	0.000	1	168.0200	0.000	1	168.0200	0.000	1	171.2930	21.425	2
82	891	891	0:SPD5_SP2_SP2	Ga[3x5]	S[5]	S[5]	3:3:2:2:1:	5:3:	5:3:	N[5,5]-3:N[5,5]-3:S[5]-2:S[5]-2:Cl-1:	Ga[3x5]-5:C[5]-3:	Ga[3x5]-5:C[5]-3:	Ga[3x5](N[5,5]C[5]N[5])2(S[5]C[5])2(Cl)	S[5](Ga[3x5]N[5,5]2S[5]Cl)(C[5]N[5]N)	S[5](Ga[3x5]N[5,5]2S[5]Cl)(C[5]N[5]N)	Ga[3x5](N[5,5]C[5]N[5])2(S[5]C[5])2(Cl){2|C<4>,2|N<3>}	S[5](Ga[3x5]N[5,5]2S[5]Cl)(C[5]N[5]N){1|N<2>,3|C<3>}	S[5](Ga[3x5]N[5,5]2S[5]Cl)(C[5]N[5]N){1|N<2>,3|C<3>}	105.2490	0.000	1	105.2490	0.000	1	105.2490	0.000	1	105.2490	0.000	1	102.7790	12.202	2	97.3271	95.271	3
82	891	891	0:SPD5_SP2_SP2	Ga[3x5]	S[5]	S[5]	3:3:3:2:2:	5:3:	5:3:	N[5,6]-3:N[5,5]-3:N[5]-3:S[5]-2:S[5]-2:	Ga[3x5]-5:C[5]-3:	Ga[3x5]-5:C[5]-3:	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N)	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N)	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2{1|C<4>,1|H<1>,2|C<3>,2|N<3>}	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N){1|N<2>,5|C<3>}	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N){1|N<2>,5|C<3>}	100.3090	0.000	1	100.3090	0.000	1	100.3090	0.000	1	100.3090	0.000	1	102.7790	12.202	2	97.3271	95.271	3
82	891	891	0:SPD5_SP2_SP2	Ga[5,5]	S[5]	S[5]	2:2:2:2:2:	5:3:	5:3:	O[5]-2:O[5]-2:S[5]-2:S[5]-2:O-2:	Ga[5,5]-5:C[5,6]-3:	Ga[5,5]-5:C[5,6]-3:	Ga[5,5](O[5]C[5,6])2(S[5]C[5,6])2(OC[6])	S[5](Ga[5,5]O[5]2S[5]O)(C[5,6]C[5,6]C[6])	S[5](Ga[5,5]O[5]2S[5]O)(C[5,6]C[5,6]C[6])	Ga[5,5](O[5]C[5,6])2(S[5]C[5,6])2(OC[6]){4|C<3>}	S[5](Ga[5,5]O[5]2S[5]O)(C[5,6]C[5,6]C[6]){1|H<1>,4|C<3>}	S[5](Ga[5,5]O[5]2S[5]O)(C[5,6]C[5,6]C[6]){1|H<1>,4|C<3>}	86.4233	0.000	1	86.4233	0.000	1	86.4233	0.000	1	86.4233	0.000	1	86.4233	0.000	1	97.3271	95.271	3
82	891	893	0:SPD5_SP2_SP2	Ga[5,5]	S[5]	O	2:2:2:2:2:	5:3:	5:3:	O[5]-2:O[5]-2:S[5]-2:S[5]-2:O-2:	Ga[5,5]-5:C[5,6]-3:	Ga[5,5]-5:C[6]-3:	Ga[5,5](O[5]C[5,6])2(S[5]C[5,6])2(OC[6])	S[5](Ga[5,5]O[5]2S[5]O)(C[5,6]C[5,6]C[6])	O(Ga[5,5]O[5]2S[5]2)(C[6]C[6]2)	Ga[5,5](O[5]C[5,6])2(S[5]C[5,6])2(OC[6]){4|C<3>}	S[5](Ga[5,5]O[5]2S[5]O)(C[5,6]C[5,6]C[6]){1|H<1>,4|C<3>}	O(Ga[5,5]O[5]2S[5]2)(C[6]C[6]2)	133.7892	56.932	2	133.7892	3241.228	2	133.7892	3241.228	2	133.7892	3241.228	2	133.7892	3241.228	2	133.7892	3241.228	2
82	891	976	0:SPD5_SP2_SP2	Ga[5,5]	S[5]	O[5]	2:2:2:2:2:	5:3:	5:3:	O[5]-2:O[5]-2:S[5]-2:S[5]-2:O-2:	Ga[5,5]-5:C[5,6]-3:	Ga[5,5]-5:C[5,6]-3:	Ga[5,5](O[5]C[5,6])2(S[5]C[5,6])2(OC[6])	S[5](Ga[5,5]O[5]2S[5]O)(C[5,6]C[5,6]C[6])	O[5](Ga[5,5]O[5]S[5]2O)(C[5,6]C[5,6]C[6])	Ga[5,5](O[5]C[5,6])2(S[5]C[5,6])2(OC[6]){4|C<3>}	S[5](Ga[5,5]O[5]2S[5]O)(C[5,6]C[5,6]C[6]){1|H<1>,4|C<3>}	O[5](Ga[5,5]O[5]S[5]2O)(C[5,6]C[5,6]C[6]){1|C<4>,1|O<2>,3|C<3>}	132.2225	53.315	2	132.2225	2842.505	2	132.2225	2842.505	2	132.2225	2842.505	2	132.2225	2842.505	2	132.2225	2842.505	2
82	891	976	5:SPD5_SP2_SP2	Ga[5,5]	S[5]	O[5]	2:2:2:2:2:	5:3:	5:3:	O[5]-2:O[5]-2:S[5]-2:S[5]-2:O-2:	Ga[5,5]-5:C[5,6]-3:	Ga[5,5]-5:C[5,6]-3:	Ga[5,5](O[5]C[5,6])2(S[5]C[5,6])2(OC[6])	S[5](Ga[5,5]O[5]2S[5]O)(C[5,6]C[5,6]C[6])	O[5](Ga[5,5]O[5]S[5]2O)(C[5,6]C[5,6]C[6])	Ga[5,5](O[5]C[5,6])2(S[5]C[5,6])2(OC[6]){4|C<3>}	S[5](Ga[5,5]O[5]2S[5]O)(C[5,6]C[5,6]C[6]){1|H<1>,4|C<3>}	O[5](Ga[5,5]O[5]S[5]2O)(C[5,6]C[5,6]C[6]){1|C<4>,1|O<2>,3|C<3>}	84.7705	1.147	2	84.7705	1.316	2	84.7705	1.316	2	84.7705	1.316	2	84.7705	1.316	2	84.7705	1.316	2
82	893	976	0:SPD5_SP2_SP2	Ga[3x5]	O	O[5]	4:4:2:2:2:	5:3:	5:3:	N[5,5]-4:N[5,5]-4:O[5]-2:O[5]-2:O-2:	Ga[3x5]-5:C-3:	Ga[3x5]-5:C[5]-3:	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC)	O(Ga[3x5]N[5,5]2O[5]2)(CCO)	O[5](Ga[3x5]N[5,5]2O[5]O)(C[5]C[5]O)	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC){1|C<3>,1|C<4>,2|O<1>,6|H<1>}	O(Ga[3x5]N[5,5]2O[5]2)(CCO)	O[5](Ga[3x5]N[5,5]2O[5]O)(C[5]C[5]O){1|C<3>,3|H<1>,4|C<4>}	96.3932	5.052	4	96.3932	25.522	4	96.3932	25.522	4	96.3932	25.522	4	96.3932	25.522	4	119.0384	892.410	16
82	893	976	0:SPD5_SP2_SP2	Ga[5,5]	O	O[5]	2:2:2:2:2:	5:3:	5:3:	O[5]-2:O[5]-2:S[5]-2:S[5]-2:O-2:	Ga[5,5]-5:C[6]-3:	Ga[5,5]-5:C[5,6]-3:	Ga[5,5](O[5]C[5,6])2(S[5]C[5,6])2(OC[6])	O(Ga[5,5]O[5]2S[5]2)(C[6]C[6]2)	O[5](Ga[5,5]O[5]S[5]2O)(C[5,6]C[5,6]C[6])	Ga[5,5](O[5]C[5,6])2(S[5]C[5,6])2(OC[6]){4|C<3>}	O(Ga[5,5]O[5]2S[5]2)(C[6]C[6]2)	O[5](Ga[5,5]O[5]S[5]2O)(C[5,6]C[5,6]C[6]){1|C<4>,1|O<2>,3|C<3>}	93.8772	3.491	2	93.8772	12.188	2	93.8772	12.188	2	93.8772	12.188	2	122.5686	844.337	11	119.0384	892.410	16
82	893	976	0:SPD5_SP2_SP2	Ga[5,5]	O	O[5]	3:3:2:2:2:	5:3:	3:5:	N[5,6]-3:N[5,6]-3:O[5]-2:O[5]-2:O-2:	Ga[5,5]-5:C[6a]-3:	C[5,6a]-3:Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(OC[6a])	O(Ga[5,5]N[5,6]2O[5]2)(C[6a]C[6a]2)	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]O)	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(OC[6a]){2|C<4>,6|C<3>}	O(Ga[5,5]N[5,6]2O[5]2)(C[6a]C[6a]2)	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]O){1|H<1>,6|C<3>}	120.1153	3.780	6	120.1153	14.289	6	120.1153	14.289	6	120.1153	14.289	6	122.5686	844.337	11	119.0384	892.410	16
82	893	976	0:SPD5_SP2_SP2	Ga[5,5]	O	O[5]	3:3:3:2:2:	5:3:	3:5:	N[5,6]-3:N[5,6]-3:N[5,6]-3:O[5]-2:O-2:	Ga[5,5]-5:C[6a]-3:	C[5,6a]-3:Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6,6a]C[6])3(O[5]C[5,6a])(OC[6a])	O(Ga[5,5]N[5,6]3O[5])(C[6a]C[6a,6a]C[6a])	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]3O)	Ga[5,5](N[5,6]C[5,6,6a]C[6])3(O[5]C[5,6a])(OC[6a]){1|C<4>,2|H<1>,7|C<3>}	O(Ga[5,5]N[5,6]3O[5])(C[6a]C[6a,6a]C[6a])	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]3O){1|H<1>,7|C<3>}	176.5520	0.000	1	176.5520	0.000	1	176.5520	0.000	1	176.5520	0.000	1	122.5686	844.337	11	119.0384	892.410	16
82	893	976	0:SPD5_SP2_SP2	Ga[5,5]	O	O[5]	4:2:2:3:2:	5:3:	5:3:	N[5,5]-4:O[5]-2:O[5]-2:O-3:O-2:	Ga[5,5]-5:C-3:	Ga[5,5]-5:C[5]-3:	Ga[5,5](N[5,5]C[5]2C)(O[5]C[5])2(OHH)(OC)	O(Ga[5,5]N[5,5]O[5]2O)(CCO)	O[5](Ga[5,5]N[5,5]O[5]OO)(C[5]C[5]O)	Ga[5,5](N[5,5]C[5]2C)(O[5]C[5])2(OHH)(OC){2|O<1>,4|H<1>}	O(Ga[5,5]N[5,5]O[5]2O)(CCO)	O[5](Ga[5,5]N[5,5]O[5]OO)(C[5]C[5]O){1|C<3>,2|C<4>,2|H<1>}	131.6283	59.991	2	131.6283	3598.862	2	131.6283	3598.862	2	131.6283	3598.862	2	122.5686	844.337	11	119.0384	892.410	16
82	893	976	0:SPD5_SP2_SP2	Ga[5,6]	O	O[5]	4:2:2:3:2:	5:3:	5:3:	N[5,6]-4:O[6]-2:O[5]-2:O-3:O-2:	Ga[5,6]-5:C-3:	Ga[5,6]-5:C[5]-3:	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC)	O(Ga[5,6]N[5,6]O[5]O[6]O)(CCO)	O[5](Ga[5,6]N[5,6]O[6]OO)(C[5]C[5]O)	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC){1|O<1>,2|C<3>,4|H<1>}	O(Ga[5,6]N[5,6]O[5]O[6]O)(CCO)	O[5](Ga[5,6]N[5,6]O[6]OO)(C[5]C[5]O){1|C<3>,2|C<4>,2|H<1>}	170.7870	0.000	1	170.7870	0.000	1	170.7870	0.000	1	170.7870	0.000	1	170.7870	0.000	1	119.0384	892.410	16
82	893	999	0:SPD5_SP2_SP3	Ga[3x5]	O	N[5,5]	4:4:2:2:2:	5:3:	5:4:4:1:	N[5,5]-4:N[5,5]-4:O[5]-2:O[5]-2:O-2:	Ga[3x5]-5:C-3:	Ga[3x5]-5:C[5]-4:C[5]-4:H-1:	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC)	O(Ga[3x5]N[5,5]2O[5]2)(CCO)	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC){1|C<3>,1|C<4>,2|O<1>,6|H<1>}	O(Ga[3x5]N[5,5]2O[5]2)(CCO)	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[6a]C[5]C)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	109.3710	1.018	2	109.3710	1.037	2	109.3710	1.037	2	109.3710	1.037	2	130.8938	618.559	4	118.6151	734.382	6
82	893	999	0:SPD5_SP2_SP3	Ga[3x5]	O	N[5,5]	4:4:2:2:2:	5:3:	5:4:4:4:	N[5,5]-4:N[5,5]-4:O[5]-2:O[5]-2:O-2:	Ga[3x5]-5:C-3:	Ga[3x5]-5:C[5]-4:C[5]-4:C-4:	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC)	O(Ga[3x5]N[5,5]2O[5]2)(CCO)	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[5]HH)2(CCHH)	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC){1|C<3>,1|C<4>,2|O<1>,6|H<1>}	O(Ga[3x5]N[5,5]2O[5]2)(CCO)	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[5]HH)2(CCHH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	152.4165	1.313	2	152.4165	1.724	2	152.4165	1.724	2	152.4165	1.724	2	130.8938	618.559	4	118.6151	734.382	6
82	893	999	0:SPD5_SP2_SP3	Ga[5,5]	O	N[5,5]	4:2:2:3:2:	5:3:	5:4:4:4:	N[5,5]-4:O[5]-2:O[5]-2:O-3:O-2:	Ga[5,5]-5:C-3:	Ga[5,5]-5:C[5]-4:C[5]-4:C-4:	Ga[5,5](N[5,5]C[5]2C)(O[5]C[5])2(OHH)(OC)	O(Ga[5,5]N[5,5]O[5]2O)(CCO)	N[5,5](Ga[5,5]O[5]2OO)(C[5]C[5]HH)2(CCHH)	Ga[5,5](N[5,5]C[5]2C)(O[5]C[5])2(OHH)(OC){2|O<1>,4|H<1>}	O(Ga[5,5]N[5,5]O[5]2O)(CCO)	N[5,5](Ga[5,5]O[5]2OO)(C[5]C[5]HH)2(CCHH){2|O<1>}	92.1807	0.000	1	92.1807	0.000	1	92.1807	0.000	1	92.1807	0.000	1	92.1807	0.000	1	118.6151	734.382	6
82	893	999	0:SPD5_SP2_SP3	Ga[5,6]	O	N[5,6]	4:2:2:3:2:	5:3:	5:4:4:4:	N[5,6]-4:O[6]-2:O[5]-2:O-3:O-2:	Ga[5,6]-5:C-3:	Ga[5,6]-5:C[6]-4:C[5]-4:C-4:	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC)	O(Ga[5,6]N[5,6]O[5]O[6]O)(CCO)	N[5,6](Ga[5,6]O[5]O[6]OO)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CCHH)	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC){1|O<1>,2|C<3>,4|H<1>}	O(Ga[5,6]N[5,6]O[5]O[6]O)(CCO)	N[5,6](Ga[5,6]O[5]O[6]OO)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CCHH){1|O<1>,2|C<3>}	95.9348	0.000	1	95.9348	0.000	1	95.9348	0.000	1	95.9348	0.000	1	95.9348	0.000	1	118.6151	734.382	6
82	941	976	0:SPD5_SP2_SP2	Ga[5,5]	N	O[5]	3:3:2:2:2:	5:2:	3:5:	N[5]-3:N[5]-3:O[5]-2:O[5]-2:N-2:	Ga[5,5]-5:C-2:	C[5,6a]-3:Ga[5,5]-5:	Ga[5,5](N[5]C[5,6a]C[6a])2(O[5]C[5,6a])2(NC)	N(Ga[5,5]N[5]2O[5]2)(CS)	O[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]2O[5]N)	Ga[5,5](N[5]C[5,6a]C[6a])2(O[5]C[5,6a])2(NC){8|C<3>}	N(Ga[5,5]N[5]2O[5]2)(CS)	O[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]2O[5]N){1|C<4>,6|C<3>}	96.7231	0.398	4	96.7231	0.159	4	96.7231	0.159	4	96.7231	0.159	4	96.7231	0.159	4	96.7231	0.159	4
82	944	944	0:SPD5_SP-NON_SP-NON	Ga[5,5]	I	I	3:3:3:1:1:	5:	5:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:I-1:I-1:	Ga[5,5]-5:	Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(I)2	I(Ga[5,5]N[5,5,6]N[5,6]2I)	I(Ga[5,5]N[5,5,6]N[5,6]2I)	Ga[5,5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(I)2{2|H<1>,6|C<3>}	I(Ga[5,5]N[5,5,6]N[5,6]2I)	I(Ga[5,5]N[5,5,6]N[5,6]2I)	117.3660	0.000	1	117.3660	0.000	1	117.3660	0.000	1	117.3660	0.000	1	117.3660	0.000	1	117.3660	0.000	1
82	976	976	0:SPD5_SP2_SP2	Ga[3x5]	O[5]	O[5]	4:4:2:2:2:	5:3:	5:3:	N[5,5]-4:N[5,5]-4:O[5]-2:O[5]-2:O-2:	Ga[3x5]-5:C[5]-3:	Ga[3x5]-5:C[5]-3:	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC)	O[5](Ga[3x5]N[5,5]2O[5]O)(C[5]C[5]O)	O[5](Ga[3x5]N[5,5]2O[5]O)(C[5]C[5]O)	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC){1|C<3>,1|C<4>,2|O<1>,6|H<1>}	O[5](Ga[3x5]N[5,5]2O[5]O)(C[5]C[5]O){1|C<3>,3|H<1>,4|C<4>}	O[5](Ga[3x5]N[5,5]2O[5]O)(C[5]C[5]O){1|C<3>,3|H<1>,4|C<4>}	88.7381	1.476	2	88.7381	2.179	2	88.7381	2.179	2	88.7381	2.179	2	88.7381	2.179	2	114.2406	951.401	10
82	976	976	0:SPD5_SP2_SP2	Ga[4x5]	O[5]	O[5]	4:4:4:2:2:	5:3:	5:3:	N[5,5]-4:N[5,5]-4:N[5,5]-4:O[5]-2:O[5]-2:	Ga[4x5]-5:C[5]-3:	Ga[4x5]-5:C[5]-3:	Ga[4x5](N[5,5]C[5]2C)3(O[5]C[5])2	O[5](Ga[4x5]N[5,5]3O[5])(C[5]C[5]O)	O[5](Ga[4x5]N[5,5]3O[5])(C[5]C[5]O)	Ga[4x5](N[5,5]C[5]2C)3(O[5]C[5])2{12|H<1>,2|O<1>}	O[5](Ga[4x5]N[5,5]3O[5])(C[5]C[5]O){1|C<3>,2|H<1>,8|C<4>}	O[5](Ga[4x5]N[5,5]3O[5])(C[5]C[5]O){1|C<3>,2|H<1>,8|C<4>}	84.9390	0.000	1	84.9390	0.000	1	84.9390	0.000	1	84.9390	0.000	1	84.9390	0.000	1	114.2406	951.401	10
82	976	976	0:SPD5_SP2_SP2	Ga[5,5]	O[5]	O[5]	2:2:2:2:2:	5:3:	5:3:	O[5]-2:O[5]-2:S[5]-2:S[5]-2:O-2:	Ga[5,5]-5:C[5,6]-3:	Ga[5,5]-5:C[5,6]-3:	Ga[5,5](O[5]C[5,6])2(S[5]C[5,6])2(OC[6])	O[5](Ga[5,5]O[5]S[5]2O)(C[5,6]C[5,6]C[6])	O[5](Ga[5,5]O[5]S[5]2O)(C[5,6]C[5,6]C[6])	Ga[5,5](O[5]C[5,6])2(S[5]C[5,6])2(OC[6]){4|C<3>}	O[5](Ga[5,5]O[5]S[5]2O)(C[5,6]C[5,6]C[6]){1|C<4>,1|O<2>,3|C<3>}	O[5](Ga[5,5]O[5]S[5]2O)(C[5,6]C[5,6]C[6]){1|C<4>,1|O<2>,3|C<3>}	92.1695	0.000	1	92.1695	0.000	1	92.1695	0.000	1	92.1695	0.000	1	125.7130	913.296	7	114.2406	951.401	10
82	976	976	0:SPD5_SP2_SP2	Ga[5,5]	O[5]	O[5]	3:3:2:2:2:	3:5:	3:5:	N[5,6]-3:N[5,6]-3:O[5]-2:O[5]-2:O-2:	C[5,6a]-3:Ga[5,5]-5:	C[5,6a]-3:Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(OC[6a])	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]O)	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]O)	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(OC[6a]){2|C<4>,6|C<3>}	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]O){1|H<1>,6|C<3>}	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]O){1|H<1>,6|C<3>}	119.6357	3.693	3	119.6357	13.635	3	119.6357	13.635	3	138.3832	665.864	5	125.7130	913.296	7	114.2406	951.401	10
82	976	976	0:SPD5_SP2_SP2	Ga[5,5]	O[5]	O[5]	3:3:2:2:2:	3:5:	3:5:	N[5]-3:N[5]-3:O[5]-2:O[5]-2:N-2:	C[5,6a]-3:Ga[5,5]-5:	C[5,6a]-3:Ga[5,5]-5:	Ga[5,5](N[5]C[5,6a]C[6a])2(O[5]C[5,6a])2(NC)	O[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]2O[5]N)	O[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]2O[5]N)	Ga[5,5](N[5]C[5,6a]C[6a])2(O[5]C[5,6a])2(NC){8|C<3>}	O[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]2O[5]N){1|C<4>,6|C<3>}	O[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]N[5]2O[5]N){1|C<4>,6|C<3>}	166.5045	0.402	2	166.5045	0.162	2	166.5045	0.162	2	138.3832	665.864	5	125.7130	913.296	7	114.2406	951.401	10
82	976	976	0:SPD5_SP2_SP2	Ga[5,5]	O[5]	O[5]	4:2:2:3:2:	5:3:	5:3:	N[5,5]-4:O[5]-2:O[5]-2:O-3:O-2:	Ga[5,5]-5:C[5]-3:	Ga[5,5]-5:C[5]-3:	Ga[5,5](N[5,5]C[5]2C)(O[5]C[5])2(OHH)(OC)	O[5](Ga[5,5]N[5,5]O[5]OO)(C[5]C[5]O)	O[5](Ga[5,5]N[5,5]O[5]OO)(C[5]C[5]O)	Ga[5,5](N[5,5]C[5]2C)(O[5]C[5])2(OHH)(OC){2|O<1>,4|H<1>}	O[5](Ga[5,5]N[5,5]O[5]OO)(C[5]C[5]O){1|C<3>,2|C<4>,2|H<1>}	O[5](Ga[5,5]N[5,5]O[5]OO)(C[5]C[5]O){1|C<3>,2|C<4>,2|H<1>}	95.9056	0.000	1	95.9056	0.000	1	95.9056	0.000	1	95.9056	0.000	1	125.7130	913.296	7	114.2406	951.401	10
82	976	976	5:SPD5_SP2_SP2	Ga[3x5]	O[5]	O[5]	4:2:2:4:4:	5:3:	5:3:	N[5,5]-4:O[5]-2:O[5]-2:N[5]-4:N[5]-4:	Ga[3x5]-5:C[5,6a]-3:	Ga[3x5]-5:C[5,6a]-3:	Ga[3x5](N[5,5]C[5]2C)(O[5]C[5,6a])2(N[5]C[5]HH)2	O[5](Ga[3x5]N[5,5]N[5]2O[5])(C[5,6a]C[5,6a]C[6a])	O[5](Ga[3x5]N[5,5]N[5]2O[5])(C[5,6a]C[5,6a]C[6a])	Ga[3x5](N[5,5]C[5]2C)(O[5]C[5,6a])2(N[5]C[5]HH)2{2|C<3>,8|H<1>}	O[5](Ga[3x5]N[5,5]N[5]2O[5])(C[5,6a]C[5,6a]C[6a]){1|Cl<1>,2|C<3>,4|H<1>,5|C<4>}	O[5](Ga[3x5]N[5,5]N[5]2O[5])(C[5,6a]C[5,6a]C[6a]){1|Cl<1>,2|C<3>,4|H<1>,5|C<4>}	88.0898	0.000	1	88.0898	0.000	1	88.0898	0.000	1	88.0898	0.000	1	88.0898	0.000	1	107.4599	750.402	2
82	976	976	5:SPD5_SP2_SP2	Ga[5,5]	O[5]	O[5]	3:3:2:2:1:	3:5:	3:5:	N[5,6]-3:N[5,6]-3:O[5]-2:O[5]-2:Cl-1:	C[5,6a]-3:Ga[5,5]-5:	C[5,6a]-3:Ga[5,5]-5:	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(Cl)	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]Cl)	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]Cl)	Ga[5,5](N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2(Cl){2|C<4>,6|C<3>}	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]Cl){1|Cl<1>,6|C<3>}	O[5](C[5,6a]C[5,6,6a]C[6a])(Ga[5,5]N[5,6]2O[5]Cl){1|Cl<1>,6|C<3>}	126.8300	0.000	1	126.8300	0.000	1	126.8300	0.000	1	126.8300	0.000	1	126.8300	0.000	1	107.4599	750.402	2
82	976	999	0:SPD5_SP2_SP3	Ga[3x5]	O[5]	N[5,5]	4:2:2:4:4:	5:3:	5:4:4:4:	N[5,5]-4:O[5]-2:O[5]-2:N[5]-4:N[5]-4:	Ga[3x5]-5:C[5,6a]-3:	Ga[3x5]-5:C[5]-4:C[5]-4:C-4:	Ga[3x5](N[5,5]C[5]2C)(O[5]C[5,6a])2(N[5]C[5]HH)2	O[5](Ga[3x5]N[5,5]N[5]2O[5])(C[5,6a]C[5,6a]C[6a])	N[5,5](Ga[3x5]N[5]2O[5]2)(C[5]C[5]HH)2(CCHH)	Ga[3x5](N[5,5]C[5]2C)(O[5]C[5,6a])2(N[5]C[5]HH)2{2|C<3>,8|H<1>}	O[5](Ga[3x5]N[5,5]N[5]2O[5])(C[5,6a]C[5,6a]C[6a]){1|Cl<1>,2|C<3>,4|H<1>,5|C<4>}	N[5,5](Ga[3x5]N[5]2O[5]2)(C[5]C[5]HH)2(CCHH){2|C<3>,8|H<1>}	134.9610	54.171	2	134.9610	2934.546	2	134.9610	2934.546	2	134.9610	2934.546	2	132.5388	1152.892	6	127.5742	1306.137	14
82	976	999	0:SPD5_SP2_SP3	Ga[3x5]	O[5]	N[5,5]	4:4:2:2:2:	5:3:	5:4:4:1:	N[5,5]-4:N[5,5]-4:O[5]-2:O[5]-2:O-2:	Ga[3x5]-5:C[5]-3:	Ga[3x5]-5:C[5]-4:C[5]-4:H-1:	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC)	O[5](Ga[3x5]N[5,5]2O[5]O)(C[5]C[5]O)	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC){1|C<3>,1|C<4>,2|O<1>,6|H<1>}	O[5](Ga[3x5]N[5,5]2O[5]O)(C[5]C[5]O){1|C<3>,3|H<1>,4|C<4>}	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[6a]C[5]C)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	157.8395	0.859	2	157.8395	0.738	2	157.8395	0.738	2	157.8395	0.738	2	132.5388	1152.892	6	127.5742	1306.137	14
82	976	999	0:SPD5_SP2_SP3	Ga[3x5]	O[5]	N[5,5]	4:4:2:2:2:	5:3:	5:4:4:4:	N[5,5]-4:N[5,5]-4:O[5]-2:O[5]-2:O-2:	Ga[3x5]-5:C[5]-3:	Ga[3x5]-5:C[5]-4:C[5]-4:C-4:	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC)	O[5](Ga[3x5]N[5,5]2O[5]O)(C[5]C[5]O)	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[5]HH)2(CCHH)	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC){1|C<3>,1|C<4>,2|O<1>,6|H<1>}	O[5](Ga[3x5]N[5,5]2O[5]O)(C[5]C[5]O){1|C<3>,3|H<1>,4|C<4>}	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[5]HH)2(CCHH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	104.8160	0.290	2	104.8160	0.084	2	104.8160	0.084	2	104.8160	0.084	2	132.5388	1152.892	6	127.5742	1306.137	14
82	976	999	0:SPD5_SP2_SP3	Ga[3x5]	O[5]	N[5]	4:2:2:4:4:	5:3:	5:4:1:1:	N[5,5]-4:O[5]-2:O[5]-2:N[5]-4:N[5]-4:	Ga[3x5]-5:C[5,6a]-3:	Ga[3x5]-5:C[5]-4:H-1:H-1:	Ga[3x5](N[5,5]C[5]2C)(O[5]C[5,6a])2(N[5]C[5]HH)2	O[5](Ga[3x5]N[5,5]N[5]2O[5])(C[5,6a]C[5,6a]C[6a])	N[5](Ga[3x5]N[5,5]N[5]O[5]2)(C[5]C[5]HH)(H)2	Ga[3x5](N[5,5]C[5]2C)(O[5]C[5,6a])2(N[5]C[5]HH)2{2|C<3>,8|H<1>}	O[5](Ga[3x5]N[5,5]N[5]2O[5])(C[5,6a]C[5,6a]C[6a]){1|Cl<1>,2|C<3>,4|H<1>,5|C<4>}	N[5](Ga[3x5]N[5,5]N[5]O[5]2)(C[5]C[5]HH)(H)2{2|C<3>,3|C<4>,4|H<1>}	114.1126	42.074	4	114.1126	1770.198	4	114.1126	1770.198	4	114.1126	1770.198	4	114.1126	1770.198	4	127.5742	1306.137	14
82	976	999	0:SPD5_SP2_SP3	Ga[4x5]	O[5]	N[5,5]	4:4:4:2:2:	5:3:	5:4:4:4:	N[5,5]-4:N[5,5]-4:N[5,5]-4:O[5]-2:O[5]-2:	Ga[4x5]-5:C[5]-3:	Ga[4x5]-5:C[5]-4:C[5]-4:C-4:	Ga[4x5](N[5,5]C[5]2C)3(O[5]C[5])2	O[5](Ga[4x5]N[5,5]3O[5])(C[5]C[5]O)	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH)	Ga[4x5](N[5,5]C[5]2C)3(O[5]C[5])2{12|H<1>,2|O<1>}	O[5](Ga[4x5]N[5,5]3O[5])(C[5]C[5]O){1|C<3>,2|H<1>,8|C<4>}	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH){1|C<3>,1|O<1>,2|H<1>,5|C<4>}	168.5325	0.565	2	133.5888	1629.095	4	133.5888	1629.095	4	133.5888	1629.095	4	133.5888	1629.095	4	127.5742	1306.137	14
82	976	999	0:SPD5_SP2_SP3	Ga[4x5]	O[5]	N[5,5]	4:4:4:2:2:	5:3:	5:4:4:4:	N[5,5]-4:N[5,5]-4:N[5,5]-4:O[5]-2:O[5]-2:	Ga[4x5]-5:C[5]-3:	Ga[4x5]-5:C[5]-4:C[5]-4:C-4:	Ga[4x5](N[5,5]C[5]2C)3(O[5]C[5])2	O[5](Ga[4x5]N[5,5]3O[5])(C[5]C[5]O)	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH)	Ga[4x5](N[5,5]C[5]2C)3(O[5]C[5])2{12|H<1>,2|O<1>}	O[5](Ga[4x5]N[5,5]3O[5])(C[5]C[5]O){1|C<3>,2|H<1>,8|C<4>}	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH){2|C<3>,4|C<4>,4|H<1>}	98.6452	1.650	2	133.5888	1629.095	4	133.5888	1629.095	4	133.5888	1629.095	4	133.5888	1629.095	4	127.5742	1306.137	14
82	976	999	5:SPD5_SP2_SP3	Ga[3x5]	O[5]	N[5,5]	4:4:2:2:2:	5:3:	5:4:4:1:	N[5,5]-4:N[5,5]-4:O[5]-2:O[5]-2:O-2:	Ga[3x5]-5:C[5]-3:	Ga[3x5]-5:C[5]-4:C[5]-4:H-1:	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC)	O[5](Ga[3x5]N[5,5]2O[5]O)(C[5]C[5]O)	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC){1|C<3>,1|C<4>,2|O<1>,6|H<1>}	O[5](Ga[3x5]N[5,5]2O[5]O)(C[5]C[5]O){1|C<3>,3|H<1>,4|C<4>}	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[6a]C[5]C)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	82.3004	0.174	2	82.3004	0.030	2	82.3004	0.030	2	82.3004	0.030	2	80.2374	5.740	4	82.1532	6.138	9
82	976	999	5:SPD5_SP2_SP3	Ga[3x5]	O[5]	N[5,5]	4:4:2:2:2:	5:3:	5:4:4:4:	N[5,5]-4:N[5,5]-4:O[5]-2:O[5]-2:O-2:	Ga[3x5]-5:C[5]-3:	Ga[3x5]-5:C[5]-4:C[5]-4:C-4:	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC)	O[5](Ga[3x5]N[5,5]2O[5]O)(C[5]C[5]O)	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[5]HH)2(CCHH)	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC){1|C<3>,1|C<4>,2|O<1>,6|H<1>}	O[5](Ga[3x5]N[5,5]2O[5]O)(C[5]C[5]O){1|C<3>,3|H<1>,4|C<4>}	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[5]HH)2(CCHH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	78.1745	0.405	2	78.1745	0.164	2	78.1745	0.164	2	78.1745	0.164	2	80.2374	5.740	4	82.1532	6.138	9
82	976	999	5:SPD5_SP2_SP3	Ga[4x5]	O[5]	N[5,5]	4:4:4:2:2:	5:3:	5:4:4:4:	N[5,5]-4:N[5,5]-4:N[5,5]-4:O[5]-2:O[5]-2:	Ga[4x5]-5:C[5]-3:	Ga[4x5]-5:C[5]-4:C[5]-4:C-4:	Ga[4x5](N[5,5]C[5]2C)3(O[5]C[5])2	O[5](Ga[4x5]N[5,5]3O[5])(C[5]C[5]O)	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH)	Ga[4x5](N[5,5]C[5]2C)3(O[5]C[5])2{12|H<1>,2|O<1>}	O[5](Ga[4x5]N[5,5]3O[5])(C[5]C[5]O){1|C<3>,2|H<1>,8|C<4>}	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH){1|C<3>,1|O<1>,2|H<1>,5|C<4>}	83.7081	0.638	2	83.7081	0.407	2	83.7081	0.407	2	83.7081	0.407	2	83.7081	0.407	2	82.1532	6.138	9
82	976	999	5:SPD5_SP2_SP3	Ga[5,5]	O[5]	N[5,5]	4:2:2:3:2:	5:3:	5:4:4:4:	N[5,5]-4:O[5]-2:O[5]-2:O-3:O-2:	Ga[5,5]-5:C[5]-3:	Ga[5,5]-5:C[5]-4:C[5]-4:C-4:	Ga[5,5](N[5,5]C[5]2C)(O[5]C[5])2(OHH)(OC)	O[5](Ga[5,5]N[5,5]O[5]OO)(C[5]C[5]O)	N[5,5](Ga[5,5]O[5]2OO)(C[5]C[5]HH)2(CCHH)	Ga[5,5](N[5,5]C[5]2C)(O[5]C[5])2(OHH)(OC){2|O<1>,4|H<1>}	O[5](Ga[5,5]N[5,5]O[5]OO)(C[5]C[5]O){1|C<3>,2|C<4>,2|H<1>}	N[5,5](Ga[5,5]O[5]2OO)(C[5]C[5]HH)2(CCHH){2|O<1>}	84.3550	1.499	2	84.3550	2.246	2	84.3550	2.246	2	84.3550	2.246	2	84.3550	2.246	2	82.1532	6.138	9
82	976	999	5:SPD5_SP2_SP3	Ga[5,6]	O[5]	N[5,6]	4:2:2:3:2:	5:3:	5:4:4:4:	N[5,6]-4:O[6]-2:O[5]-2:O-3:O-2:	Ga[5,6]-5:C[5]-3:	Ga[5,6]-5:C[6]-4:C[5]-4:C-4:	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC)	O[5](Ga[5,6]N[5,6]O[6]OO)(C[5]C[5]O)	N[5,6](Ga[5,6]O[5]O[6]OO)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CCHH)	Ga[5,6](N[5,6]C[5]C[6]C)(O[6]C[6,6a])(O[5]C[5])(OHH)(OC){1|O<1>,2|C<3>,4|H<1>}	O[5](Ga[5,6]N[5,6]O[6]OO)(C[5]C[5]O){1|C<3>,2|C<4>,2|H<1>}	N[5,6](Ga[5,6]O[5]O[6]OO)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CCHH){1|O<1>,2|C<3>}	82.3028	0.000	1	82.3028	0.000	1	82.3028	0.000	1	82.3028	0.000	1	82.3028	0.000	1	82.1532	6.138	9
82	999	999	0:SPD5_SP3_SP3	Ga[3x5]	N[5]	N[5]	4:2:2:4:4:	5:4:1:1:	5:4:1:1:	N[5,5]-4:O[5]-2:O[5]-2:N[5]-4:N[5]-4:	Ga[3x5]-5:C[5]-4:H-1:H-1:	Ga[3x5]-5:C[5]-4:H-1:H-1:	Ga[3x5](N[5,5]C[5]2C)(O[5]C[5,6a])2(N[5]C[5]HH)2	N[5](Ga[3x5]N[5,5]N[5]O[5]2)(C[5]C[5]HH)(H)2	N[5](Ga[3x5]N[5,5]N[5]O[5]2)(C[5]C[5]HH)(H)2	Ga[3x5](N[5,5]C[5]2C)(O[5]C[5,6a])2(N[5]C[5]HH)2{2|C<3>,8|H<1>}	N[5](Ga[3x5]N[5,5]N[5]O[5]2)(C[5]C[5]HH)(H)2{2|C<3>,3|C<4>,4|H<1>}	N[5](Ga[3x5]N[5,5]N[5]O[5]2)(C[5]C[5]HH)(H)2{2|C<3>,3|C<4>,4|H<1>}	95.6423	0.000	1	95.6423	0.000	1	95.6423	0.000	1	95.6423	0.000	1	95.6423	0.000	1	101.6602	72.429	2
82	999	999	0:SPD5_SP3_SP3	Ga[4x5]	N[5,5]	N[5,5]	4:4:4:2:2:	5:4:4:4:	5:4:4:4:	N[5,5]-4:N[5,5]-4:N[5,5]-4:O[5]-2:O[5]-2:	Ga[4x5]-5:C[5]-4:C[5]-4:C-4:	Ga[4x5]-5:C[5]-4:C[5]-4:C-4:	Ga[4x5](N[5,5]C[5]2C)3(O[5]C[5])2	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH)	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH)	Ga[4x5](N[5,5]C[5]2C)3(O[5]C[5])2{12|H<1>,2|O<1>}	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH){1|C<3>,1|O<1>,2|H<1>,5|C<4>}	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH){1|C<3>,1|O<1>,2|H<1>,5|C<4>}	107.6780	0.000	1	107.6780	0.000	1	107.6780	0.000	1	107.6780	0.000	1	107.6780	0.000	1	101.6602	72.429	2
82	999	999	5:SPD5_SP3_SP3	Ga[3x5]	N[5,5]	N[5,5]	4:4:2:2:2:	5:4:4:1:	5:4:4:4:	N[5,5]-4:N[5,5]-4:O[5]-2:O[5]-2:O-2:	Ga[3x5]-5:C[5]-4:C[5]-4:H-1:	Ga[3x5]-5:C[5]-4:C[5]-4:C-4:	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC)	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[5]HH)2(CCHH)	Ga[3x5](N[5,5]C[5]2C)(N[5,5]C[5]2H)(O[5]C[5])2(OC){1|C<3>,1|C<4>,2|O<1>,6|H<1>}	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[6a]C[5]C)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[5]HH)2(CCHH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	84.5814	0.328	2	84.5814	0.108	2	84.5814	0.108	2	84.5814	0.108	2	84.5814	0.108	2	83.9857	0.341	6
82	999	999	5:SPD5_SP3_SP3	Ga[3x5]	N[5]	N[5,5]	4:2:2:4:4:	5:4:1:1:	5:4:4:4:	N[5,5]-4:O[5]-2:O[5]-2:N[5]-4:N[5]-4:	Ga[3x5]-5:C[5]-4:H-1:H-1:	Ga[3x5]-5:C[5]-4:C[5]-4:C-4:	Ga[3x5](N[5,5]C[5]2C)(O[5]C[5,6a])2(N[5]C[5]HH)2	N[5](Ga[3x5]N[5,5]N[5]O[5]2)(C[5]C[5]HH)(H)2	N[5,5](Ga[3x5]N[5]2O[5]2)(C[5]C[5]HH)2(CCHH)	Ga[3x5](N[5,5]C[5]2C)(O[5]C[5,6a])2(N[5]C[5]HH)2{2|C<3>,8|H<1>}	N[5](Ga[3x5]N[5,5]N[5]O[5]2)(C[5]C[5]HH)(H)2{2|C<3>,3|C<4>,4|H<1>}	N[5,5](Ga[3x5]N[5]2O[5]2)(C[5]C[5]HH)2(CCHH){2|C<3>,8|H<1>}	83.9348	0.526	2	83.9348	0.276	2	83.9348	0.276	2	83.9348	0.276	2	83.9348	0.276	2	83.9857	0.341	6
82	999	999	5:SPD5_SP3_SP3	Ga[4x5]	N[5,5]	N[5,5]	4:4:4:2:2:	5:4:4:4:	5:4:4:4:	N[5,5]-4:N[5,5]-4:N[5,5]-4:O[5]-2:O[5]-2:	Ga[4x5]-5:C[5]-4:C[5]-4:C-4:	Ga[4x5]-5:C[5]-4:C[5]-4:C-4:	Ga[4x5](N[5,5]C[5]2C)3(O[5]C[5])2	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH)	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH)	Ga[4x5](N[5,5]C[5]2C)3(O[5]C[5])2{12|H<1>,2|O<1>}	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH){1|C<3>,1|O<1>,2|H<1>,5|C<4>}	N[5,5](Ga[4x5]N[5,5]2O[5]2)(C[5]C[5]HH)2(CCHH){2|C<3>,4|C<4>,4|H<1>}	83.4409	0.108	2	83.4409	0.012	2	83.4409	0.012	2	83.4409	0.012	2	83.4409	0.012	2	83.9857	0.341	6
86	490	794	0:SPD5_SP3_SPD5	N[4,4]	C	C[4x4,5,5]	5:5:4:4:1:	5:1:1:1:	5:5:5:1:1:	C[4x4,5,5]-5:C[4x4,5,5]-5:C-4:C-4:H-1:	N[4,4]-5:H-1:H-1:H-1:	C[4x4,6x5,6]-5:C[4x4,6x5,6]-5:N[4,4]-5:H-1:H-1:	N[4,4](C[4x4,5,5]C[4x4,6x5,6]2HH)2(CH3)2(H)	C(N[4,4]C[4x4,5,5]2CH)(H)3	C[4x4,5,5](C[4x4,6x5,6]C[4x4,5,5]N[4,4,5,5]H[3x5,6]2)2(N[4,4]C[4x4,5,5]CCH)(H)2	N[4,4](C[4x4,5,5]C[4x4,6x5,6]2HH)2(CH3)2(H){1|N<4>,4|H<2>}	C(N[4,4]C[4x4,5,5]2CH)(H)3	C[4x4,5,5](C[4x4,6x5,6]C[4x4,5,5]N[4,4,5,5]H[3x5,6]2)2(N[4,4]C[4x4,5,5]CCH)(H)2{2|C<4>,2|H<1>}	112.6280	17.258	2	112.6280	297.826	2	112.6280	297.826	2	112.6280	297.826	2	112.6280	297.826	2	112.6280	297.826	2
86	490	951	0:SPD5_SP-NON_SP3	N[4,4]	C	H	5:5:4:4:1:	5:1:1:1:	5:	C[4x4,5,5]-5:C[4x4,5,5]-5:C-4:C-4:H-1:	N[4,4]-5:H-1:H-1:H-1:	N[4,4]-5:	N[4,4](C[4x4,5,5]C[4x4,6x5,6]2HH)2(CH3)2(H)	C(N[4,4]C[4x4,5,5]2CH)(H)3	H(N[4,4]C[4x4,5,5]2CC)	N[4,4](C[4x4,5,5]C[4x4,6x5,6]2HH)2(CH3)2(H){1|N<4>,4|H<2>}	C(N[4,4]C[4x4,5,5]2CH)(H)3	H(N[4,4]C[4x4,5,5]2CC)	108.9190	0.000	1	108.9190	0.000	1	108.9190	0.000	1	108.9190	0.000	1	108.9190	0.000	1	108.9190	0.000	1
86	794	794	4:SPD5_SPD5_SPD5	N[4,4]	C[4x4,5,5]	C[4x4,5,5]	5:5:4:4:1:	5:5:5:1:1:	5:5:5:1:1:	C[4x4,5,5]-5:C[4x4,5,5]-5:C-4:C-4:H-1:	C[4x4,6x5,6]-5:C[4x4,6x5,6]-5:N[4,4]-5:H-1:H-1:	C[4x4,6x5,6]-5:C[4x4,6x5,6]-5:N[4,4]-5:H-1:H-1:	N[4,4](C[4x4,5,5]C[4x4,6x5,6]2HH)2(CH3)2(H)	C[4x4,5,5](C[4x4,6x5,6]C[4x4,5,5]N[4,4,5,5]H[3x5,6]2)2(N[4,4]C[4x4,5,5]CCH)(H)2	C[4x4,5,5](C[4x4,6x5,6]C[4x4,5,5]N[4,4,5,5]H[3x5,6]2)2(N[4,4]C[4x4,5,5]CCH)(H)2	N[4,4](C[4x4,5,5]C[4x4,6x5,6]2HH)2(CH3)2(H){1|N<4>,4|H<2>}	C[4x4,5,5](C[4x4,6x5,6]C[4x4,5,5]N[4,4,5,5]H[3x5,6]2)2(N[4,4]C[4x4,5,5]CCH)(H)2{2|C<4>,2|H<1>}	C[4x4,5,5](C[4x4,6x5,6]C[4x4,5,5]N[4,4,5,5]H[3x5,6]2)2(N[4,4]C[4x4,5,5]CCH)(H)2{2|C<4>,2|H<1>}	27.4701	0.000	1	27.4701	0.000	1	27.4701	0.000	1	27.4701	0.000	1	27.4701	0.000	1	27.4701	0.000	1
86	794	951	0:SPD5_SP-NON_SPD5	N[4,4]	C[4x4,5,5]	H	5:5:4:4:1:	5:5:5:1:1:	5:	C[4x4,5,5]-5:C[4x4,5,5]-5:C-4:C-4:H-1:	C[4x4,6x5,6]-5:C[4x4,6x5,6]-5:N[4,4]-5:H-1:H-1:	N[4,4]-5:	N[4,4](C[4x4,5,5]C[4x4,6x5,6]2HH)2(CH3)2(H)	C[4x4,5,5](C[4x4,6x5,6]C[4x4,5,5]N[4,4,5,5]H[3x5,6]2)2(N[4,4]C[4x4,5,5]CCH)(H)2	H(N[4,4]C[4x4,5,5]2CC)	N[4,4](C[4x4,5,5]C[4x4,6x5,6]2HH)2(CH3)2(H){1|N<4>,4|H<2>}	C[4x4,5,5](C[4x4,6x5,6]C[4x4,5,5]N[4,4,5,5]H[3x5,6]2)2(N[4,4]C[4x4,5,5]CCH)(H)2{2|C<4>,2|H<1>}	H(N[4,4]C[4x4,5,5]2CC)	102.1680	0.000	1	102.1680	0.000	1	102.1680	0.000	1	102.1680	0.000	1	102.1680	0.000	1	102.1680	0.000	1
98	98	974	5:SP2_SP2_SP2	As[5,5,6]	As[5,6]	As[5,5]	3:3:2:	3:2:3:	3:3:	As[5,6]-3:As[5,6]-3:As[5,5]-2:	As[5,5,6]-3:As[5,6]-2:As-3:	As[5,5,6]-3:As[5,5,6]-3:	As[5,5,6](As[5,6]As[5,6]As)(As[5,6]As[5,6]Hg)(As[5,5]As[5,5,6])	As[5,6](As[5,5,6]As[5,5]As[5,6])(As[5,6]As[5,5,6])(AsAs[5,6]Hg)	As[5,5](As[5,5,6]As[5,6]2)2	As[5,5,6](As[5,6]As[5,6]As)(As[5,6]As[5,6]Hg)(As[5,5]As[5,5,6])	As[5,6](As[5,5,6]As[5,5]As[5,6])(As[5,6]As[5,5,6])(AsAs[5,6]Hg){1|As<2>}	As[5,5](As[5,5,6]As[5,6]2)2{1|As<3>,1|Hg<3>}	95.0678	2.001	2	95.0678	4.003	2	95.0678	4.003	2	95.0678	4.003	2	95.0678	4.003	2	95.0678	4.003	2
98	98	974	6:SP2_SP2_SP2	As[5,6]	As[5,5,6]	As[5,6]	3:2:3:	3:3:2:	3:3:	As[5,5,6]-3:As[5,6]-2:As-3:	As[5,6]-3:As[5,6]-3:As[5,5]-2:	As[5,5,6]-3:As[5,6]-3:	As[5,6](As[5,5,6]As[5,5]As[5,6])(As[5,6]As[5,5,6])(AsAs[5,6]Hg)	As[5,5,6](As[5,6]As[5,6]As)(As[5,6]As[5,6]Hg)(As[5,5]As[5,5,6])	As[5,6](As[5,5,6]As[5,5]As[5,6])(As[5,6]As[5,5,6]As)	As[5,6](As[5,5,6]As[5,5]As[5,6])(As[5,6]As[5,5,6])(AsAs[5,6]Hg){1|As<2>}	As[5,5,6](As[5,6]As[5,6]As)(As[5,6]As[5,6]Hg)(As[5,5]As[5,5,6])	As[5,6](As[5,5,6]As[5,5]As[5,6])(As[5,6]As[5,5,6]As){1|As<3>}	100.8955	0.161	2	100.8955	0.026	2	100.8955	0.026	2	100.8955	0.026	2	100.8955	0.026	2	100.8955	0.026	2
98	246	643	0:SP2_SP2_SP3	As[5]	P[5]	C[6a]	3:3:3:	3:3:4:	3:3:3:	C[5,6a]-3:P[5]-3:C[6a]-3:	C[5,6a]-3:As[5]-3:C-4:	As[5]-3:C[6a]-3:C[6a]-3:	As[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C)(C[6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a]C[6a])(CCCH)	C[6a](As[5]C[5,6a]P[5])(C[6a]C[6a]H)2	As[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a]C[6a])(CCCH){1|H<1>,5|C<3>}	C[6a](As[5]C[5,6a]P[5])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>}	102.1110	0.690	2	102.1110	0.476	2	102.1110	0.476	2	102.1110	0.476	2	102.1110	0.476	2	102.1110	0.476	2
98	246	727	5:SP2_SP2_SP3	As[5]	P[5]	C[5,6a]	3:3:3:	3:3:4:	3:3:3:	C[5,6a]-3:P[5]-3:C[6a]-3:	C[5,6a]-3:As[5]-3:C-4:	C[5,6a,6a]-3:As[5]-3:C[6a]-3:	As[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C)(C[6a]C[6a]2)	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a]C[6a])(CCCH)	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(As[5]C[6a]P[5])(C[6a]C[6a]H)	As[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a]C[6a])(CCCH){1|H<1>,5|C<3>}	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(As[5]C[6a]P[5])(C[6a]C[6a]H){1|C<4>,1|H<1>,5|C<3>}	89.2101	0.634	2	89.2101	0.402	2	89.2101	0.402	2	89.2101	0.402	2	89.2101	0.402	2	89.2101	0.402	2
98	286	891	0:SP3_SP3_SP3	As[5,6]	S[6]	S[5]	2:2:2:	3:4:	3:4:	O[5,6]-2:S[5]-2:S[6]-2:	As[5,6]-3:C[6]-4:	As[5,6]-3:C[5]-4:	As[5,6](O[5,6]C[5,6])(S[5]C[5])(S[6]C[6])	S[6](As[5,6]O[5,6]S[5])(C[6]C[6]HH)	S[5](As[5,6]O[5,6]S[6])(C[5]C[5,6]HH)	As[5,6](O[5,6]C[5,6])(S[5]C[5])(S[6]C[6]){1|C<4>,5|H<1>}	S[6](As[5,6]O[5,6]S[5])(C[6]C[6]HH){1|H<1>,1|O<2>,2|C<4>}	S[5](As[5,6]O[5,6]S[6])(C[5]C[5,6]HH){1|H<1>,2|C<4>}	100.0760	0.000	1	100.0760	0.000	1	100.0760	0.000	1	100.0760	0.000	1	100.0760	0.000	1	100.0760	0.000	1
98	286	976	6:SP3_SP3_SP3	As[5,6]	S[6]	O[5,6]	2:2:2:	3:4:	4:3:	O[5,6]-2:S[5]-2:S[6]-2:	As[5,6]-3:C[6]-4:	C[5,6]-4:As[5,6]-3:	As[5,6](O[5,6]C[5,6])(S[5]C[5])(S[6]C[6])	S[6](As[5,6]O[5,6]S[5])(C[6]C[6]HH)	O[5,6](C[5,6]C[5]C[6]H)(As[5,6]S[5]S[6])	As[5,6](O[5,6]C[5,6])(S[5]C[5])(S[6]C[6]){1|C<4>,5|H<1>}	S[6](As[5,6]O[5,6]S[5])(C[6]C[6]HH){1|H<1>,1|O<2>,2|C<4>}	O[5,6](C[5,6]C[5]C[6]H)(As[5,6]S[5]S[6]){1|C<4>,1|O<2>,3|H<1>}	96.0118	0.000	1	96.0118	0.000	1	96.0118	0.000	1	96.0118	0.000	1	96.0118	0.000	1	96.0118	0.000	1
98	430	997	0:SP3_SP-NON_SP3	As[5]	Se	Se[5]	2:2:1:	3:	3:2:	Se[5]-2:Se[5]-2:Se-1:	As[5]-3:	As[5]-3:Se[5]-2:	As[5](Se[5]In[3x5])(Se[5]Se[5])(Se)	Se(As[5]Se[5]2)	Se[5](As[5]Se[5]Se)(Se[5]In[3x5])	As[5](Se[5]In[3x5])(Se[5]Se[5])(Se){4|N<3>}	Se(As[5]Se[5]2)	Se[5](As[5]Se[5]Se)(Se[5]In[3x5]){4|N<3>}	104.4140	0.000	1	104.4140	0.000	1	104.4140	0.000	1	104.4140	0.000	1	105.8535	4.144	2	105.8535	4.144	2
98	430	997	0:SP3_SP-NON_SP3	As[5]	Se	Se[5]	2:2:1:	3:	6:3:	Se[5]-2:Se[5]-2:Se-1:	As[5]-3:	In[3x5]-6:As[5]-3:	As[5](Se[5]In[3x5])(Se[5]Se[5])(Se)	Se(As[5]Se[5]2)	Se[5](In[3x5]Se[5]N[5]4)(As[5]Se[5]Se)	As[5](Se[5]In[3x5])(Se[5]Se[5])(Se){4|N<3>}	Se(As[5]Se[5]2)	Se[5](In[3x5]Se[5]N[5]4)(As[5]Se[5]Se){4|C<4>,4|H<1>}	107.2930	0.000	1	107.2930	0.000	1	107.2930	0.000	1	107.2930	0.000	1	105.8535	4.144	2	105.8535	4.144	2
98	474	542	5:SP3_SP2_SP3	As[5]	C[5,5]	N[5]	4:3:1:	3:3:3:4:	4:3:4:	C[5,5]-4:N[5]-3:Cl-1:	C[5,5]-3:As[5]-3:C[5]-3:C-4:	Si[5]-4:As[5]-3:C-4:	As[5](C[5,5]C[5,5]C[5]C)(N[5]Si[5]C)(Cl)	C[5,5](C[5,5]Si[5]C[5])(As[5]N[5]Cl)(C[5]C[5]C)(CH3)	N[5](Si[5]C[5,5]CC)(As[5]C[5,5]Cl)(CC3)	As[5](C[5,5]C[5,5]C[5]C)(N[5]Si[5]C)(Cl){2|C<3>,3|C<4>}	C[5,5](C[5,5]Si[5]C[5])(As[5]N[5]Cl)(C[5]C[5]C)(CH3){5|C<4>}	N[5](Si[5]C[5,5]CC)(As[5]C[5,5]Cl)(CC3){1|C<4>,2|C<3>}	93.1115	0.000	2	93.1115	0.000	2	93.1115	0.000	2	93.1115	0.000	2	93.1115	0.000	2	93.1115	0.000	2
98	474	790	0:SP3_SP-NON_SP3	As[5]	C[5,5]	Cl	4:3:1:	3:3:3:4:	3:	C[5,5]-4:N[5]-3:Cl-1:	C[5,5]-3:As[5]-3:C[5]-3:C-4:	As[5]-3:	As[5](C[5,5]C[5,5]C[5]C)(N[5]Si[5]C)(Cl)	C[5,5](C[5,5]Si[5]C[5])(As[5]N[5]Cl)(C[5]C[5]C)(CH3)	Cl(As[5]C[5,5]N[5])	As[5](C[5,5]C[5,5]C[5]C)(N[5]Si[5]C)(Cl){2|C<3>,3|C<4>}	C[5,5](C[5,5]Si[5]C[5])(As[5]N[5]Cl)(C[5]C[5]C)(CH3){5|C<4>}	Cl(As[5]C[5,5]N[5])	97.3116	0.000	2	97.3116	0.000	2	97.3116	0.000	2	97.3116	0.000	2	97.3116	0.000	2	97.3116	0.000	2
98	542	542	5:SP3_SP2_SP2	As[5]	N[5,6]	N[5,6]	3:3:1:	3:3:4:	3:3:4:	N[5,6]-3:N[5,6]-3:Cl-1:	C[5,5,6]-3:As[5]-3:C[6]-4:	C[5,5,6]-3:As[5]-3:C[6]-4:	As[5](N[5,6]C[5,5,6]C[6])2(Cl)	N[5,6](C[5,5,6]C[5,5,6]N[5,6])(As[5]N[5,6]Cl)(C[6]C[6]HH)	N[5,6](C[5,5,6]C[5,5,6]N[5,6])(As[5]N[5,6]Cl)(C[6]C[6]HH)	As[5](N[5,6]C[5,5,6]C[6])2(Cl){2|C<4>,2|N<3>,4|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6])(As[5]N[5,6]Cl)(C[6]C[6]HH){1|N<3>,1|P<3>,2|C<4>,2|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6])(As[5]N[5,6]Cl)(C[6]C[6]HH){1|N<3>,1|P<3>,2|C<4>,2|H<1>}	82.2142	0.000	1	82.2142	0.000	1	82.2142	0.000	1	82.2142	0.000	1	82.2142	0.000	1	83.9669	6.144	2
98	542	542	5:SP3_SP2_SP2	As[5]	N[5]	N[5]	3:3:1:	3:3:3:	3:3:3:	N[5]-3:N[5]-3:Cl-1:	C[5,6a]-3:As[5]-3:C[6a]-3:	C[5,6a]-3:As[5]-3:C[6a]-3:	As[5](N[5]C[5,6a]C[6a])2(Cl)	N[5](C[5,6a]C[5a,6a]C[5,6a])(As[5]N[5]Cl)(C[6a]C[6a]2)	N[5](C[5,6a]C[5a,6a]C[5,6a])(As[5]N[5]Cl)(C[6a]C[6a]2)	As[5](N[5]C[5,6a]C[6a])2(Cl){6|C<3>}	N[5](C[5,6a]C[5a,6a]C[5,6a])(As[5]N[5]Cl)(C[6a]C[6a]2){2|H<1>,6|C<3>}	N[5](C[5,6a]C[5a,6a]C[5,6a])(As[5]N[5]Cl)(C[6a]C[6a]2){2|H<1>,6|C<3>}	85.7197	0.000	1	85.7197	0.000	1	85.7197	0.000	1	85.7197	0.000	1	85.7197	0.000	1	83.9669	6.144	2
98	542	790	0:SP3_SP-NON_SP2	As[5]	N[5,6]	Cl	3:3:1:	3:3:4:	3:	N[5,6]-3:N[5,6]-3:Cl-1:	C[5,5,6]-3:As[5]-3:C[6]-4:	As[5]-3:	As[5](N[5,6]C[5,5,6]C[6])2(Cl)	N[5,6](C[5,5,6]C[5,5,6]N[5,6])(As[5]N[5,6]Cl)(C[6]C[6]HH)	Cl(As[5]N[5,6]2)	As[5](N[5,6]C[5,5,6]C[6])2(Cl){2|C<4>,2|N<3>,4|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6])(As[5]N[5,6]Cl)(C[6]C[6]HH){1|N<3>,1|P<3>,2|C<4>,2|H<1>}	Cl(As[5]N[5,6]2)	90.4956	1.813	2	90.4956	3.286	2	90.4956	3.286	2	90.4956	3.286	2	90.4956	3.286	2	98.4952	40.874	6
98	542	790	0:SP3_SP-NON_SP2	As[5]	N[5]	Cl	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:Cl-1:	C[5,6a]-3:As[5]-3:C[6a]-3:	As[5]-3:	As[5](N[5]C[5,6a]C[6a])2(Cl)	N[5](C[5,6a]C[5a,6a]C[5,6a])(As[5]N[5]Cl)(C[6a]C[6a]2)	Cl(As[5]N[5]2)	As[5](N[5]C[5,6a]C[6a])2(Cl){6|C<3>}	N[5](C[5,6a]C[5a,6a]C[5,6a])(As[5]N[5]Cl)(C[6a]C[6a]2){2|H<1>,6|C<3>}	Cl(As[5]N[5]2)	100.9890	0.185	2	100.9890	0.034	2	100.9890	0.034	2	100.9890	0.034	2	102.4950	3.035	4	98.4952	40.874	6
98	542	790	0:SP3_SP-NON_SP2	As[5]	N[5]	Cl	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:Cl-1:	Si[5]-4:As[5]-3:C-4:	As[5]-3:	As[5](C[5,5]C[5,5]C[5]C)(N[5]Si[5]C)(Cl)	N[5](Si[5]C[5,5]CC)(As[5]C[5,5]Cl)(CC3)	Cl(As[5]C[5,5]N[5])	As[5](C[5,5]C[5,5]C[5]C)(N[5]Si[5]C)(Cl){2|C<3>,3|C<4>}	N[5](Si[5]C[5,5]CC)(As[5]C[5,5]Cl)(CC3){1|C<4>,2|C<3>}	Cl(As[5]C[5,5]N[5])	104.0010	0.000	2	104.0010	0.000	2	104.0010	0.000	2	104.0010	0.000	2	102.4950	3.035	4	98.4952	40.874	6
98	643	727	0:SP2_SP2_SP2	As[5]	C[6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:	As[5]-3:C[6a]-3:C[6a]-3:	C[5,5a]-3:As[5]-3:C[5a]-3:	As[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)	C[6a](As[5]C[5,5a]2)(C[6a]C[6a]H)2	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H)	As[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2){2|S<2>,4|C<3>,4|H<1>}	C[6a](As[5]C[5,5a]2)(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|S<2>,3|C<3>}	98.1641	2.234	4	98.7371	2.928	10	98.7371	2.928	10	98.7371	2.928	10	98.7371	2.928	10	99.5857	2.756	23
98	643	727	0:SP2_SP2_SP2	As[5]	C[6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:	As[5]-3:C[6a]-3:C[6a]-3:	C[5,5a]-3:As[5]-3:C[5a]-3:	As[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)	C[6a](As[5]C[5,5a]2)(C[6a]C[6a]H)2	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H)	As[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2){2|S<2>,4|C<3>,4|H<1>}	C[6a](As[5]C[5,5a]2)(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	99.2820	2.913	2	98.7371	2.928	10	98.7371	2.928	10	98.7371	2.928	10	98.7371	2.928	10	99.5857	2.756	23
98	643	727	0:SP2_SP2_SP2	As[5]	C[6a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:	As[5]-3:C[6a]-3:C[6a]-3:	C[5,5a]-3:As[5]-3:C[5a]-3:	As[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)	C[6a](As[5]C[5,5a]2)(C[6a]C[6a]H)2	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H)	As[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2){2|S<2>,4|C<3>,4|H<1>}	C[6a](As[5]C[5,5a]2)(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H){1|S<2>,4|C<3>}	99.0377	0.455	4	98.7371	2.928	10	98.7371	2.928	10	98.7371	2.928	10	98.7371	2.928	10	99.5857	2.756	23
98	643	727	0:SP2_SP2_SP2	As[5]	C[6a]	C[5,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	As[5]-3:C[6a]-3:C[6a]-3:	C[5,6a]-3:As[5]-3:C[6a]-3:	As[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)	C[6a](As[5]C[5,6a]2)(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a])(C[6a]C[6a]H)	As[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[6a](As[5]C[5,6a]2)(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	100.2943	1.056	6	100.2943	1.115	6	100.5727	1.063	8	100.1315	1.795	12	100.2385	1.794	13	99.5857	2.756	23
98	643	727	0:SP2_SP2_SP2	As[5]	C[6a]	C[5,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	As[5]-3:C[6a]-3:C[6a]-3:	C[5,6a]-3:As[5]-3:C[6a]-3:	As[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)	C[6a](As[5]C[5,6a]2)(C[6a]C[6a]H)2	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a])(C[6a]N[6a]H)	As[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2){2|N<2>,4|C<3>,4|H<1>}	C[6a](As[5]C[5,6a]2)(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a])(C[6a]N[6a]H){1|H<1>,5|C<3>}	101.4080	0.093	2	101.4080	0.009	2	100.5727	1.063	8	100.1315	1.795	12	100.2385	1.794	13	99.5857	2.756	23
98	643	727	0:SP2_SP2_SP2	As[5]	C[6a]	C[5,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:C[5]-3:C[6a]-3:	As[5]-3:C[6a]-3:C[6a]-3:	C[5,6a]-3:As[5]-3:C[6a]-3:	As[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[6a](As[5]C[5,6a]C[5])(C[6a]C[6a]H)2	C[5,6a](C[5,6a]C[6a]C[5])(As[5]C[6a]C[5])(C[6a]C[6a]H)	As[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[6a](As[5]C[5,6a]C[5])(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(As[5]C[6a]C[5])(C[6a]C[6a]H){3|H<1>,4|C<3>}	100.0528	2.194	2	100.0528	4.812	2	100.0528	4.812	2	100.1315	1.795	12	100.2385	1.794	13	99.5857	2.756	23
98	643	727	0:SP2_SP2_SP2	As[5]	C[6a]	C[5,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:P[5]-3:C[6a]-3:	As[5]-3:C[6a]-3:C[6a]-3:	C[5,6a,6a]-3:As[5]-3:C[6a]-3:	As[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C)(C[6a]C[6a]2)	C[6a](As[5]C[5,6a]P[5])(C[6a]C[6a]H)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(As[5]C[6a]P[5])(C[6a]C[6a]H)	As[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[6a](As[5]C[5,6a]P[5])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(As[5]C[6a]P[5])(C[6a]C[6a]H){1|C<4>,1|H<1>,5|C<3>}	98.4452	0.477	2	98.4452	0.228	2	98.4452	0.228	2	100.1315	1.795	12	100.2385	1.794	13	99.5857	2.756	23
98	643	727	0:SP2_SP2_SP2	As[5]	C[6a]	C[5,6a]	3:4:3:	3:3:3:	3:3:3:	C[5,6a]-3:P[5]-4:C[6a]-3:	As[5]-3:C[6a]-3:C[6a]-3:	C[5,6a,6a]-3:As[5]-3:C[6a]-3:	As[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]CC)(C[6a]C[6a]2)	C[6a](As[5]C[5,6a]P[5])(C[6a]C[6a]H)2	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(As[5]C[6a]P[5])(C[6a]C[6a]H)	As[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]CC)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[6a](As[5]C[5,6a]P[5])(C[6a]C[6a]H)2{2|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(As[5]C[6a]P[5])(C[6a]C[6a]H){1|H<1>,2|C<4>,5|C<3>}	101.5230	0.000	1	101.5230	0.000	1	101.5230	0.000	1	101.5230	0.000	1	100.2385	1.794	13	99.5857	2.756	23
98	643	818	0:SP2_SP2_SP2	As[5]	C[6a]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:C[5]-3:C[6a]-3:	As[5]-3:C[6a]-3:C[6a]-3:	As[5]-3:C[5]-3:C[6a]-3:	As[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[6a](As[5]C[5,6a]C[5])(C[6a]C[6a]H)2	C[5](As[5]C[5,6a]C[6a])(C[5]C[5,6a]H)(C[6a]C[6a]2)	As[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[6a](As[5]C[5,6a]C[5])(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	C[5](As[5]C[5,6a]C[6a])(C[5]C[5,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	99.5971	2.765	2	99.5971	7.643	2	99.5971	7.643	2	100.5806	2.897	16	100.5806	2.897	16	100.5806	2.897	16
98	643	818	0:SP2_SP2_SP2	As[5]	C[6a]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:As[5]-3:	As[5]-3:C[6a]-3:C[5]-3:	As[5](C[5]C[6a]C[5])2(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(As[5]C[5]2)	C[5](As[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]H)	As[5](C[5]C[6a]C[5])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(As[5]C[5]2){2|H<1>,5|C<3>}	C[5](As[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]H){1|O<2>,2|H<1>,5|C<3>}	97.3350	0.000	2	100.7211	2.585	14	100.7211	2.585	14	100.5806	2.897	16	100.5806	2.897	16	100.5806	2.897	16
98	643	818	0:SP2_SP2_SP2	As[5]	C[6a]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:As[5]-3:	As[5]-3:C[6a]-3:C[5]-3:	As[5](C[5]C[6a]C[5])2(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(As[5]C[5]2)	C[5](As[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]H)	As[5](C[5]C[6a]C[5])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(As[5]C[5]2){2|H<1>,5|C<3>}	C[5](As[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]H){3|H<1>,5|C<3>}	101.2854	0.789	12	100.7211	2.585	14	100.7211	2.585	14	100.5806	2.897	16	100.5806	2.897	16	100.5806	2.897	16
98	643	955	0:SP2_SP2_SP3	As[5]	C[6a]	P[5]	3:4:3:	3:3:3:	3:3:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	As[5]-3:C[6a]-3:C[6a]-3:	C[5,6a]-3:As[5]-3:C-4:C-4:	As[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]CC)(C[6a]C[6a]2)	C[6a](As[5]C[5,6a]P[5])(C[6a]C[6a]H)2	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a]C[6a])(CCCH)2	As[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]CC)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[6a](As[5]C[5,6a]P[5])(C[6a]C[6a]H)2{2|C<4>,2|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a]C[6a])(CCCH)2{1|H<1>,5|C<3>}	97.9748	0.000	1	97.9748	0.000	1	97.9748	0.000	1	97.9748	0.000	1	97.9748	0.000	1	97.9748	0.000	1
98	727	727	5:SP2_SP2_SP2	As[5]	C[5,5a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:	C[5,5a]-3:As[5]-3:C[5a]-3:	C[5,5a]-3:As[5]-3:C[5a]-3:	As[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H)	As[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2){2|S<2>,4|C<3>,4|H<1>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|S<2>,3|C<3>}	85.2655	0.227	2	85.2200	0.039	5	85.2200	0.039	5	85.2200	0.039	5	85.2200	0.039	5	85.4229	0.118	9
98	727	727	5:SP2_SP2_SP2	As[5]	C[5,5a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:	C[5,5a]-3:As[5]-3:C[5a]-3:	C[5,5a]-3:As[5]-3:C[5a]-3:	As[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H)	As[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2){2|S<2>,4|C<3>,4|H<1>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	85.3895	0.000	1	85.2200	0.039	5	85.2200	0.039	5	85.2200	0.039	5	85.2200	0.039	5	85.4229	0.118	9
98	727	727	5:SP2_SP2_SP2	As[5]	C[5,5a]	C[5,5a]	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:	C[5,5a]-3:As[5]-3:C[5a]-3:	C[5,5a]-3:As[5]-3:C[5a]-3:	As[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H)	As[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2){2|S<2>,4|C<3>,4|H<1>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H){1|S<2>,4|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H){1|S<2>,4|C<3>}	85.0898	0.196	2	85.2200	0.039	5	85.2200	0.039	5	85.2200	0.039	5	85.2200	0.039	5	85.4229	0.118	9
98	727	727	5:SP2_SP2_SP2	As[5]	C[5,6a]	C[5,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:As[5]-3:C[6a]-3:	C[5,6a]-3:As[5]-3:C[6a]-3:	As[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a])(C[6a]C[6a]H)	As[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	85.8344	0.121	3	85.8344	0.015	3	85.6765	0.109	4	85.6765	0.109	4	85.6765	0.109	4	85.4229	0.118	9
98	727	727	5:SP2_SP2_SP2	As[5]	C[5,6a]	C[5,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:As[5]-3:C[6a]-3:	C[5,6a]-3:As[5]-3:C[6a]-3:	As[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a])(C[6a]N[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a])(C[6a]N[6a]H)	As[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2){2|N<2>,4|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a])(C[6a]N[6a]H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(As[5]C[5,6a]C[6a])(C[6a]N[6a]H){1|H<1>,5|C<3>}	85.2028	0.000	1	85.2028	0.000	1	85.6765	0.109	4	85.6765	0.109	4	85.6765	0.109	4	85.4229	0.118	9
98	727	818	5:SP2_SP2_SP2	As[5]	C[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:As[5]-3:C[6a]-3:	As[5]-3:C[5]-3:C[6a]-3:	As[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[5,6a](C[5,6a]C[6a]C[5])(As[5]C[6a]C[5])(C[6a]C[6a]H)	C[5](As[5]C[5,6a]C[6a])(C[5]C[5,6a]H)(C[6a]C[6a]2)	As[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(As[5]C[6a]C[5])(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[5](As[5]C[5,6a]C[6a])(C[5]C[5,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	86.3045	0.424	2	86.3045	0.180	2	86.3045	0.180	2	86.3045	0.180	2	86.3045	0.180	2	86.3045	0.180	2
98	727	893	0:SP2_SP2_SP3	As[5]	C[5,6a]	O	3:2:2:	3:3:3:	3:1:	C[5,6a]-3:O[5]-2:O-2:	C[5,6a]-3:C[6a]-3:As[5]-3:	As[5]-3:H-1:	As[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(As[5]O[5]O)	O(As[5]C[5,6a]O[5])(H)	As[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(As[5]O[5]O){1|C<3>,1|O<1>,2|H<1>}	O(As[5]C[5,6a]O[5])(H)	96.1759	0.000	1	96.1759	0.000	1	96.1759	0.000	1	96.1759	0.000	1	96.1759	0.000	1	96.1759	0.000	1
98	727	955	5:SP2_SP2_SP3	As[5]	C[5,6a]	P[5]	3:4:3:	3:3:3:	3:3:4:4:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a,6a]-3:As[5]-3:C[6a]-3:	C[5,6a]-3:As[5]-3:C-4:C-4:	As[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]CC)(C[6a]C[6a]2)	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(As[5]C[6a]P[5])(C[6a]C[6a]H)	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a]C[6a])(CCCH)2	As[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]CC)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[5,6a](C[5,6a,6a]C[5,6a,6a]C[5,6a])(As[5]C[6a]P[5])(C[6a]C[6a]H){1|H<1>,2|C<4>,5|C<3>}	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a]C[6a])(CCCH)2{1|H<1>,5|C<3>}	87.1352	0.000	1	87.1352	0.000	1	87.1352	0.000	1	87.1352	0.000	1	87.1352	0.000	1	87.1352	0.000	1
98	727	976	5:SP2_SP2_SP2	As[5]	C[5,6a]	O[5]	3:2:2:	3:3:3:	3:3:	C[5,6a]-3:O[5]-2:O-2:	C[5,6a]-3:C[6a]-3:As[5]-3:	As[5]-3:C[5]-3:	As[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(As[5]O[5]O)	O[5](As[5]C[5,6a]O)(C[5]C[5,6a]O)	As[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(As[5]O[5]O){1|C<3>,1|O<1>,2|H<1>}	O[5](As[5]C[5,6a]O)(C[5]C[5,6a]O){2|C<3>}	84.1465	0.000	1	84.1465	0.000	1	84.1465	0.000	1	84.1465	0.000	1	84.1465	0.000	1	84.1465	0.000	1
98	818	818	5:SP2_SP2_SP2	As[5]	C[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:C[6a]-3:	As[5]-3:C[6a]-3:C[5]-3:	As[5]-3:C[6a]-3:C[5]-3:	As[5](C[5]C[6a]C[5])2(C[6a]C[6a]2)	C[5](As[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]H)	C[5](As[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]H)	As[5](C[5]C[6a]C[5])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5](As[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]H){1|O<2>,2|H<1>,5|C<3>}	C[5](As[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]H){1|O<2>,2|H<1>,5|C<3>}	86.2821	0.000	2	86.9592	0.196	8	86.9592	0.196	8	86.9592	0.196	8	86.9592	0.196	8	86.9592	0.196	8
98	818	818	5:SP2_SP2_SP2	As[5]	C[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:C[6a]-3:	As[5]-3:C[6a]-3:C[5]-3:	As[5]-3:C[6a]-3:C[5]-3:	As[5](C[5]C[6a]C[5])2(C[6a]C[6a]2)	C[5](As[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]H)	C[5](As[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]H)	As[5](C[5]C[6a]C[5])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	C[5](As[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]H){3|H<1>,5|C<3>}	C[5](As[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]H){3|H<1>,5|C<3>}	87.1849	0.174	6	86.9592	0.196	8	86.9592	0.196	8	86.9592	0.196	8	86.9592	0.196	8	86.9592	0.196	8
98	891	891	5:SP3_SP3_SP3	As[5]	S[5]	S[5]	2:2:1:	3:2:	3:3:	S[5]-2:S[5]-2:S-1:	As[5]-3:S[5]-2:	As[5]-3:As[5]-3:	As[5](S[5]As[5])(S[5]S[5])(S)	S[5](As[5]S[5]S)(S[5]As[5])	S[5](As[5]S[5]S)2	As[5](S[5]As[5])(S[5]S[5])(S){1|S<1>}	S[5](As[5]S[5]S)(S[5]As[5]){1|S<1>}	S[5](As[5]S[5]S)2	94.3947	3.404	2	94.3947	11.590	2	94.3947	11.590	2	94.3947	11.590	2	95.3231	2.908	6	95.3231	2.908	6
98	891	891	5:SP3_SP3_SP3	As[5]	S[5]	S[5]	2:2:2:	3:3:	3:3:	S[5]-2:S[5]-2:S-2:	As[5]-3:As[5]-3:	As[5]-3:As[5]-3:	As[5](S[5]As[5])2(SCo)	S[5](As[5]As[5]Co)(As[5]S[5]S)	S[5](As[5]As[5]Co)(As[5]S[5]S)	As[5](S[5]As[5])2(SCo)	S[5](As[5]As[5]Co)(As[5]S[5]S)	S[5](As[5]As[5]Co)(As[5]S[5]S)	95.8180	0.448	2	95.8180	0.201	2	95.7873	0.122	4	95.7873	0.122	4	95.3231	2.908	6	95.3231	2.908	6
98	891	891	5:SP3_SP3_SP3	As[5]	S[5]	S[5]	2:2:2:	3:3:	3:3:	S[5]-2:S[5]-2:S-2:	As[5]-3:As[5]-3:	As[5]-3:As[5]-3:	As[5](S[5]As[5])2(SNi)	S[5](As[5]As[5]Ni)(As[5]S[5]S)	S[5](As[5]As[5]Ni)(As[5]S[5]S)	As[5](S[5]As[5])2(SNi)	S[5](As[5]As[5]Ni)(As[5]S[5]S)	S[5](As[5]As[5]Ni)(As[5]S[5]S)	95.7565	0.402	2	95.7565	0.162	2	95.7873	0.122	4	95.7873	0.122	4	95.3231	2.908	6	95.3231	2.908	6
98	891	974	5:SP2_SP2_SP3	As[5,5,6]	S[5,5]	As[5,6]	2:2:2:	4:3:	3:2:	S[5,5]-2:As[5,6]-2:As[5,6]-2:	P[5,5,6]-4:As[5,5,6]-3:	As[5,5,6]-3:S[5,6]-2:	As[5,5,6](S[5,5]P[5,5,6])(As[5,6]S[5,6])2	S[5,5](P[5,5,6]S[5,6]2Cu)(As[5,5,6]As[5,6]2)	As[5,6](As[5,5,6]As[5,6]S[5,5])(S[5,6]P[5,5,6])	As[5,5,6](S[5,5]P[5,5,6])(As[5,6]S[5,6])2{1|Cu<4>}	S[5,5](P[5,5,6]S[5,6]2Cu)(As[5,5,6]As[5,6]2)	As[5,6](As[5,5,6]As[5,6]S[5,5])(S[5,6]P[5,5,6]){1|Cu<4>,1|S<2>}	100.1569	1.182	2	100.1569	1.398	2	100.1569	1.398	2	100.1569	1.398	2	100.1569	1.398	2	100.1569	1.398	2
98	891	976	5:SP3_SP3_SP3	As[5,6]	S[5]	O[5,6]	2:2:2:	3:4:	4:3:	O[5,6]-2:S[5]-2:S[6]-2:	As[5,6]-3:C[5]-4:	C[5,6]-4:As[5,6]-3:	As[5,6](O[5,6]C[5,6])(S[5]C[5])(S[6]C[6])	S[5](As[5,6]O[5,6]S[6])(C[5]C[5,6]HH)	O[5,6](C[5,6]C[5]C[6]H)(As[5,6]S[5]S[6])	As[5,6](O[5,6]C[5,6])(S[5]C[5])(S[6]C[6]){1|C<4>,5|H<1>}	S[5](As[5,6]O[5,6]S[6])(C[5]C[5,6]HH){1|H<1>,2|C<4>}	O[5,6](C[5,6]C[5]C[6]H)(As[5,6]S[5]S[6]){1|C<4>,1|O<2>,3|H<1>}	90.1152	0.000	1	90.1152	0.000	1	90.1152	0.000	1	90.1152	0.000	1	90.1152	0.000	1	90.1152	0.000	1
98	891	977	0:SP3_SP-NON_SP3	As[5]	S[5]	S	2:2:1:	3:2:	3:	S[5]-2:S[5]-2:S-1:	As[5]-3:S[5]-2:	As[5]-3:	As[5](S[5]As[5])(S[5]S[5])(S)	S[5](As[5]S[5]S)(S[5]As[5])	S(As[5]S[5]2)	As[5](S[5]As[5])(S[5]S[5])(S){1|S<1>}	S[5](As[5]S[5]S)(S[5]As[5]){1|S<1>}	S(As[5]S[5]2)	105.0070	1.021	2	105.0070	1.043	2	105.0070	1.043	2	105.0070	1.043	2	104.2398	1.283	4	104.2398	1.283	4
98	891	977	0:SP3_SP-NON_SP3	As[5]	S[5]	S	2:2:1:	3:3:	3:	S[5]-2:S[5]-2:S-1:	As[5]-3:As[5]-3:	As[5]-3:	As[5](S[5]As[5])(S[5]S[5])(S)	S[5](As[5]S[5]S)2	S(As[5]S[5]2)	As[5](S[5]As[5])(S[5]S[5])(S){1|S<1>}	S[5](As[5]S[5]S)2	S(As[5]S[5]2)	103.4725	0.671	2	103.4725	0.450	2	103.4725	0.450	2	103.4725	0.450	2	104.2398	1.283	4	104.2398	1.283	4
98	893	976	0:SP2_SP2_SP3	As[5]	O	O[5]	3:2:2:	3:1:	3:3:	C[5,6a]-3:O[5]-2:O-2:	As[5]-3:H-1:	As[5]-3:C[5]-3:	As[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)	O(As[5]C[5,6a]O[5])(H)	O[5](As[5]C[5,6a]O)(C[5]C[5,6a]O)	As[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH){1|H<1>,1|O<1>,2|C<3>}	O(As[5]C[5,6a]O[5])(H)	O[5](As[5]C[5,6a]O)(C[5]C[5,6a]O){2|C<3>}	93.4356	0.000	1	93.4356	0.000	1	93.4356	0.000	1	93.4356	0.000	1	93.4356	0.000	1	93.4356	0.000	1
98	974	974	5:SP2_SP2_SP2	As[3x5]	As[5,5]	As[5,5]	3:2:2:	3:3:	3:3:	As[5,5]-3:As[5,5]-2:As[5,5]-2:	As[3,5,5]-3:As[3x5]-3:	As[3,5,5]-3:As[3x5]-3:	As[3x5](As[5,5]As[3,5,5]Sn)(As[5,5]As[3,5,5])2	As[5,5](As[3,5,5]As[3,5,5]2)(As[3x5]As[5,5]2)	As[5,5](As[3,5,5]As[3,5,5]2)(As[3x5]As[5,5]2)	As[3x5](As[5,5]As[3,5,5]Sn)(As[5,5]As[3,5,5])2	As[5,5](As[3,5,5]As[3,5,5]2)(As[3x5]As[5,5]2){1|Sn<3>}	As[5,5](As[3,5,5]As[3,5,5]2)(As[3x5]As[5,5]2){1|Sn<3>}	98.6067	0.000	1	98.6067	0.000	1	98.6067	0.000	1	98.6067	0.000	1	98.6067	0.000	1	105.2023	15.188	5
98	974	974	5:SP2_SP2_SP2	As[5,5,6]	As[5,6]	As[5,5]	2:2:2:	3:3:	3:3:	As[5,5]-2:As[5,6]-2:As[5,6]-2:	As[5,5,6]-3:As[5,6]-3:	As[5,5,6]-3:As[5,5,6]-3:	As[5,5,6](As[5,5]As[5,5,6])(As[5,6]As[5,6])2	As[5,6](As[5,5,6]As[5,5]As[5,6])(As[5,6]As[5,5,6]As)	As[5,5](As[5,5,6]As[5,6]2)2	As[5,5,6](As[5,5]As[5,5,6])(As[5,6]As[5,6])2{1|As<3>,1|Hg<3>}	As[5,6](As[5,5,6]As[5,5]As[5,6])(As[5,6]As[5,5,6]As){1|As<3>}	As[5,5](As[5,5,6]As[5,6]2)2{1|As<3>,1|Hg<3>}	106.1290	2.042	2	106.1290	4.170	2	106.8512	2.124	4	106.8512	2.124	4	106.8512	2.124	4	105.2023	15.188	5
98	974	974	5:SP2_SP2_SP2	As[5,5,6]	As[5,6]	As[5,5]	2:2:2:	3:3:	3:3:	As[5,5]-2:As[5,6]-2:As[5,6]-2:	As[5,5,6]-3:As[5,6]-3:	As[5,5,6]-3:As[5,5,6]-3:	As[5,5,6](As[5,5]As[5,5,6])(As[5,6]As[5,6])2	As[5,6](As[5,5,6]As[5,5]As[5,6])(As[5,6]As[5,5,6]Hg)	As[5,5](As[5,5,6]As[5,6]2)2	As[5,5,6](As[5,5]As[5,5,6])(As[5,6]As[5,6])2{1|As<3>,1|Hg<3>}	As[5,6](As[5,5,6]As[5,5]As[5,6])(As[5,6]As[5,5,6]Hg){1|As<3>}	As[5,5](As[5,5,6]As[5,6]2)2{1|As<3>,1|Hg<3>}	107.5735	0.342	2	107.5735	0.117	2	106.8512	2.124	4	106.8512	2.124	4	106.8512	2.124	4	105.2023	15.188	5
98	974	974	6:SP2_SP2_SP2	As[5,5,6]	As[5,6]	As[5,6]	2:2:2:	3:2:	3:2:	S[5,5]-2:As[5,6]-2:As[5,6]-2:	As[5,5,6]-3:S[5,6]-2:	As[5,5,6]-3:S[5,6]-2:	As[5,5,6](S[5,5]P[5,5,6])(As[5,6]S[5,6])2	As[5,6](As[5,5,6]As[5,6]S[5,5])(S[5,6]P[5,5,6])	As[5,6](As[5,5,6]As[5,6]S[5,5])(S[5,6]P[5,5,6])	As[5,5,6](S[5,5]P[5,5,6])(As[5,6]S[5,6])2{1|Cu<4>}	As[5,6](As[5,5,6]As[5,6]S[5,5])(S[5,6]P[5,5,6]){1|Cu<4>,1|S<2>}	As[5,6](As[5,5,6]As[5,6]S[5,5])(S[5,6]P[5,5,6]){1|Cu<4>,1|S<2>}	60.2550	0.000	1	60.2550	0.000	1	60.2550	0.000	1	60.2550	0.000	1	60.2809	0.018	3	60.2809	0.018	3
98	974	974	6:SP2_SP2_SP2	As[5,5,6]	As[5,6]	As[5,6]	2:2:2:	3:3:	3:3:	As[5,5]-2:As[5,6]-2:As[5,6]-2:	As[5,5,6]-3:As[5,6]-3:	As[5,5,6]-3:As[5,6]-3:	As[5,5,6](As[5,5]As[5,5,6])(As[5,6]As[5,6])2	As[5,6](As[5,5,6]As[5,5]As[5,6])(As[5,6]As[5,5,6]As)	As[5,6](As[5,5,6]As[5,5]As[5,6])(As[5,6]As[5,5,6]Hg)	As[5,5,6](As[5,5]As[5,5,6])(As[5,6]As[5,6])2{1|As<3>,1|Hg<3>}	As[5,6](As[5,5,6]As[5,5]As[5,6])(As[5,6]As[5,5,6]As){1|As<3>}	As[5,6](As[5,5,6]As[5,5]As[5,6])(As[5,6]As[5,5,6]Hg){1|As<3>}	60.2938	0.187	2	60.2938	0.035	2	60.2938	0.035	2	60.2938	0.035	2	60.2809	0.018	3	60.2809	0.018	3
98	974	990	0:SP2_SP2_SP2	As[5]	As[5]	As	3:2:2:	3:2:	3:1:	As[5]-3:As[5]-2:As-2:	As[5]-3:As[5]-2:	As[5]-3:As-1:	As[5](As[5]As[5]Sn)(As[5]As[5])(AsAs)	As[5](As[5]As[5]As)(As[5]As[5])	As(As[5]As[5]2)(As)	As[5](As[5]As[5]Sn)(As[5]As[5])(AsAs)	As[5](As[5]As[5]As)(As[5]As[5]){1|Sn<3>}	As(As[5]As[5]2)(As)	96.8048	0.000	1	96.8048	0.000	1	96.8048	0.000	1	96.8048	0.000	1	96.8048	0.000	1	96.8048	0.000	1
98	997	997	5:SP3_SP3_SP3	As[5]	Se[5]	Se[5]	2:2:1:	6:3:	3:2:	Se[5]-2:Se[5]-2:Se-1:	In[3x5]-6:As[5]-3:	As[5]-3:Se[5]-2:	As[5](Se[5]In[3x5])(Se[5]Se[5])(Se)	Se[5](In[3x5]Se[5]N[5]4)(As[5]Se[5]Se)	Se[5](As[5]Se[5]Se)(Se[5]In[3x5])	As[5](Se[5]In[3x5])(Se[5]Se[5])(Se){4|N<3>}	Se[5](In[3x5]Se[5]N[5]4)(As[5]Se[5]Se){4|C<4>,4|H<1>}	Se[5](As[5]Se[5]Se)(Se[5]In[3x5]){4|N<3>}	101.3790	0.000	1	101.3790	0.000	1	101.3790	0.000	1	101.3790	0.000	1	101.3790	0.000	1	101.3790	0.000	1
106	106	106	0:SP2_SP2_SP2	Si[6]	Si[6]	Si[6]	3:4:3:	3:4:4:	3:4:3:	Si[6]-3:C[6]-4:Si[6]-3:	Si[6]-3:C[6]-4:Si-4:	Si[6]-3:C[6]-4:Si[6]-3:	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si)	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(SiC3)	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si)	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si){5|Si<4>,2|H<1>,3|C<4>}	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(SiC3){1|Si<3>,2|Si<4>,2|C<4>,2|H<1>}	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si){5|Si<4>,2|H<1>,3|C<4>}	118.9970	0.407	2	118.9970	0.166	2	118.9970	0.166	2	118.9970	0.166	2	118.9970	0.166	2	118.9970	0.166	2
106	106	466	0:SP2_SP2_SP3	Si[6]	Si[6]	C[6]	3:4:3:	3:4:3:	3:4:4:4:	Si[6]-3:C[6]-4:Si[6]-3:	Si[6]-3:C[6]-4:Si[6]-3:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si)	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si)	C[6](Si[6]Si[6]2)(C[6]C[6]HH)(SiC3)2	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si){5|Si<4>,2|H<1>,3|C<4>}	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si){5|Si<4>,2|H<1>,3|C<4>}	C[6](Si[6]Si[6]2)(C[6]C[6]HH)(SiC3)2{1|Si<3>,1|Si<4>,2|C<4>,2|H<1>}	130.2415	0.483	2	130.2415	0.233	2	130.2415	0.233	2	130.2415	0.233	2	130.2415	0.233	2	130.2415	0.233	2
106	106	466	6:SP2_SP2_SP3	Si[6]	Si[6]	C[6]	3:4:3:	3:4:3:	3:4:4:4:	Si[6]-3:C[6]-4:C[6a]-3:	Si[6]-3:C[6]-4:C[6a]-3:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(C[6a]C[6a]2)	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(C[6a]C[6a]2)	C[6](Si[6]C[6a]Si[6])(C[6]C[6]HH)(SiC3)2	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(C[6a]C[6a]2){2|Si<4>,1|C<4>,4|C<3>,4|H<1>}	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(C[6a]C[6a]2){2|Si<4>,1|C<4>,4|C<3>,4|H<1>}	C[6](Si[6]C[6a]Si[6])(C[6]C[6]HH)(SiC3)2{1|C<4>,2|H<1>,3|C<3>}	113.2720	0.318	2	113.2720	0.101	2	113.2720	0.101	2	113.2720	0.101	2	112.2824	2.005	12	112.2824	2.005	12
106	106	466	6:SP2_SP2_SP3	Si[6]	Si[6]	C[6]	3:4:3:	3:4:4:	3:4:4:4:	C[6a]-3:C[6]-4:Si[6]-3:	Si[6]-3:C[6]-4:Si-4:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6](C[6a]C[6a,6a]2)(C[6]C[6]Si2)(Si[6]C[6]Si)	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(SiC3)	C[6](Si[6]C[6a]Si[6])(C[6]C[6]HH)(SiC3)2	Si[6](C[6a]C[6a,6a]2)(C[6]C[6]Si2)(Si[6]C[6]Si){2|Si<4>,1|C<4>,2|H<1>,4|C<3>}	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(SiC3){2|Si<4>,1|C<4>,2|C<3>,2|H<1>}	C[6](Si[6]C[6a]Si[6])(C[6]C[6]HH)(SiC3)2{1|Si<4>,1|C<4>,2|C<3>,2|H<1>}	113.9920	0.000	1	113.9920	0.000	1	113.9920	0.000	1	111.8317	3.503	3	112.2824	2.005	12	112.2824	2.005	12
106	106	466	6:SP2_SP2_SP3	Si[6]	Si[6]	C[6]	3:4:3:	3:4:4:	3:4:4:4:	Si[6]-3:C[6]-4:Si[6]-3:	Si[6]-3:C[6]-4:Si-4:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si)	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(SiC3)	C[6](Si[6]Si[6]2)(C[6]C[6]HH)(SiC3)2	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si){5|Si<4>,2|H<1>,3|C<4>}	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(SiC3){1|Si<3>,2|Si<4>,2|C<4>,2|H<1>}	C[6](Si[6]Si[6]2)(C[6]C[6]HH)(SiC3)2{1|Si<3>,1|Si<4>,2|C<4>,2|H<1>}	110.7515	0.077	2	110.7515	0.006	2	110.7515	0.006	2	111.8317	3.503	3	112.2824	2.005	12	112.2824	2.005	12
106	106	466	6:SP2_SP2_SP3	Si[6]	Si[6]	C[6]	3:4:4:	3:4:3:	3:4:4:4:	Si[6]-3:C[6]-4:Si-4:	C[6a]-3:C[6]-4:Si[6]-3:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(SiC3)	Si[6](C[6a]C[6a,6a]2)(C[6]C[6]Si2)(Si[6]C[6]Si)	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(SiC3){2|Si<4>,1|C<4>,2|C<3>,2|H<1>}	Si[6](C[6a]C[6a,6a]2)(C[6]C[6]Si2)(Si[6]C[6]Si){2|Si<4>,1|C<4>,2|H<1>,4|C<3>}	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|C<3>,1|C<4>,2|H<1>}	109.5110	0.000	1	109.5110	0.000	1	109.5110	0.000	1	112.3007	5.875	3	112.2824	2.005	12	112.2824	2.005	12
106	106	466	6:SP2_SP2_SP3	Si[6]	Si[6]	C[6]	3:4:4:	3:4:3:	3:4:4:4:	Si[6]-3:C[6]-4:Si-4:	Si[6]-3:C[6]-4:Si[6]-3:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(SiC3)	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si)	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(SiC3){1|Si<3>,2|Si<4>,2|C<4>,2|H<1>}	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si){5|Si<4>,2|H<1>,3|C<4>}	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|Si<3>,1|C<4>,2|H<1>}	113.6955	0.278	2	113.6955	0.077	2	113.6955	0.077	2	112.3007	5.875	3	112.2824	2.005	12	112.2824	2.005	12
106	106	466	6:SP2_SP2_SP3	Si[6]	Si[6]	C[6]	4:3:4:	4:3:4:	3:4:4:4:	C[6]-4:Si[6]-3:Si-4:	C[6]-4:Si[6]-3:Si-4:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3)	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3)	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3){2|Si<4>,1|C<4>,2|H<1>}	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3){2|Si<4>,1|C<4>,2|H<1>}	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|Si<4>,1|C<4>,2|H<1>}	112.1120	0.413	4	112.1120	0.171	4	112.1120	0.171	4	112.1120	0.171	4	112.2824	2.005	12	112.2824	2.005	12
106	106	643	0:SP2_SP2_SP2	Si[6]	Si[6]	C[6a]	3:4:3:	3:4:3:	3:3:3:	Si[6]-3:C[6]-4:C[6a]-3:	Si[6]-3:C[6]-4:C[6a]-3:	Si[6]-3:C[6a]-3:C[6a]-3:	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(C[6a]C[6a]2)	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(C[6a]C[6a]2)	C[6a](Si[6]Si[6]C[6])(C[6a]C[6a]H)2	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(C[6a]C[6a]2){2|Si<4>,1|C<4>,4|C<3>,4|H<1>}	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(C[6a]C[6a]2){2|Si<4>,1|C<4>,4|C<3>,4|H<1>}	C[6a](Si[6]Si[6]C[6])(C[6a]C[6a]H)2{2|Si<4>,2|C<3>,2|C<4>,2|H<1>}	120.4360	0.993	2	120.4360	0.986	2	120.4360	0.986	2	120.4360	0.986	2	123.1960	23.346	3	123.1960	23.346	3
106	106	643	0:SP2_SP2_SP2	Si[6]	Si[6]	C[6a]	3:4:3:	3:4:4:	3:3:3:	C[6a]-3:C[6]-4:Si[6]-3:	Si[6]-3:C[6]-4:Si-4:	C[6a,6a]-3:C[6a,6a]-3:Si[6]-3:	Si[6](C[6a]C[6a,6a]2)(C[6]C[6]Si2)(Si[6]C[6]Si)	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(SiC3)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(Si[6]Si[6]C[6])	Si[6](C[6a]C[6a,6a]2)(C[6]C[6]Si2)(Si[6]C[6]Si){2|Si<4>,1|C<4>,2|H<1>,4|C<3>}	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(SiC3){2|Si<4>,1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])2(Si[6]Si[6]C[6]){3|Si<4>,2|C<4>,2|H<1>,5|C<3>}	128.7160	0.000	1	128.7160	0.000	1	128.7160	0.000	1	128.7160	0.000	1	123.1960	23.346	3	123.1960	23.346	3
106	106	762	6:SP2_SP2_SP2	Si[6]	Si[6]	C[6]	3:3:4:	3:3:4:	3:3:1:	Si[6]-3:C[6]-3:Si-4:	Si[6]-3:C[6]-3:Si-4:	C[6]-3:Si[6]-3:H-1:	Si[6](Si[6]C[6]Si)(C[6]C[6]H)(SiC3)	Si[6](Si[6]C[6]Si)(C[6]C[6]H)(SiC3)	C[6](C[6]C[6a]C[6])(Si[6]Si[6]Si)(H)	Si[6](Si[6]C[6]Si)(C[6]C[6]H)(SiC3){1|H<1>,2|C<3>}	Si[6](Si[6]C[6]Si)(C[6]C[6]H)(SiC3){1|H<1>,2|C<3>}	C[6](C[6]C[6a]C[6])(Si[6]Si[6]Si)(H){1|Si<4>,4|C<3>}	102.8320	0.212	2	102.8320	0.045	2	102.8320	0.045	2	102.8320	0.045	2	102.8320	0.045	2	102.8320	0.045	2
106	106	880	0:SP2_SP2_SP3	Si[6]	Si[6]	Si	3:3:4:	3:3:4:	3:4:4:4:	Si[6]-3:C[6]-3:Si-4:	Si[6]-3:C[6]-3:Si-4:	Si[6]-3:C-4:C-4:C-4:	Si[6](Si[6]C[6]Si)(C[6]C[6]H)(SiC3)	Si[6](Si[6]C[6]Si)(C[6]C[6]H)(SiC3)	Si(Si[6]Si[6]C[6])(CSi2H)2(CCCH)	Si[6](Si[6]C[6]Si)(C[6]C[6]H)(SiC3){1|H<1>,2|C<3>}	Si[6](Si[6]C[6]Si)(C[6]C[6]H)(SiC3){1|H<1>,2|C<3>}	Si(Si[6]Si[6]C[6])(CSi2H)2(CCCH)	144.7095	0.145	2	144.7095	0.021	2	144.7095	0.021	2	144.7095	0.021	2	126.7351	110.604	9	126.7351	110.604	9
106	106	880	0:SP2_SP2_SP3	Si[6]	Si[6]	Si	3:4:4:	3:4:3:	3:4:4:4:	Si[6]-3:C[6]-4:Si-4:	C[6a]-3:C[6]-4:Si[6]-3:	Si[6]-3:C-4:C-4:C-4:	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(SiC3)	Si[6](C[6a]C[6a,6a]2)(C[6]C[6]Si2)(Si[6]C[6]Si)	Si(Si[6]Si[6]C[6])(CH3)3	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(SiC3){2|Si<4>,1|C<4>,2|C<3>,2|H<1>}	Si[6](C[6a]C[6a,6a]2)(C[6]C[6]Si2)(Si[6]C[6]Si){2|Si<4>,1|C<4>,2|H<1>,4|C<3>}	Si(Si[6]Si[6]C[6])(CH3)3	115.8780	0.000	1	115.8780	0.000	1	115.8780	0.000	1	121.7477	25.898	3	126.7351	110.604	9	126.7351	110.604	9
106	106	880	0:SP2_SP2_SP3	Si[6]	Si[6]	Si	3:4:4:	3:4:3:	3:4:4:4:	Si[6]-3:C[6]-4:Si-4:	Si[6]-3:C[6]-4:Si[6]-3:	Si[6]-3:C-4:C-4:C-4:	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(SiC3)	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si)	Si(Si[6]Si[6]C[6])(CH3)3	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(SiC3){1|Si<3>,2|Si<4>,2|C<4>,2|H<1>}	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(Si[6]C[6]Si){5|Si<4>,2|H<1>,3|C<4>}	Si(Si[6]Si[6]C[6])(CH3)3	124.6825	0.342	2	124.6825	0.117	2	124.6825	0.117	2	121.7477	25.898	3	126.7351	110.604	9	126.7351	110.604	9
106	106	880	0:SP2_SP2_SP3	Si[6]	Si[6]	Si	4:3:4:	4:3:4:	3:4:4:4:	C[6]-4:Si[6]-3:Si-4:	C[6]-4:Si[6]-3:Si-4:	Si[6]-3:C-4:C-4:C-4:	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3)	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3)	Si(Si[6]Si[6]C[6])(CCHH)3	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3){2|Si<4>,1|C<4>,2|H<1>}	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3){2|Si<4>,1|C<4>,2|H<1>}	Si(Si[6]Si[6]C[6])(CCHH)3	121.3790	0.000	1	121.3790	0.000	1	121.4885	0.707	4	121.4885	0.707	4	126.7351	110.604	9	126.7351	110.604	9
106	106	880	0:SP2_SP2_SP3	Si[6]	Si[6]	Si	4:3:4:	4:3:4:	3:4:4:4:	C[6]-4:Si[6]-3:Si-4:	C[6]-4:Si[6]-3:Si-4:	Si[6]-3:C-4:C-4:C-4:	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3)	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3)	Si(Si[6]Si[6]C[6])(CH3)3	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3){2|Si<4>,1|C<4>,2|H<1>}	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3){2|Si<4>,1|C<4>,2|H<1>}	Si(Si[6]Si[6]C[6])(CH3)3	121.5250	1.026	3	121.5250	1.053	3	121.4885	0.707	4	121.4885	0.707	4	126.7351	110.604	9	126.7351	110.604	9
106	466	466	6:SP2_SP3_SP3	Si[6]	C[6]	C[6]	4:4:3:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:C[6a]-3:	Si[6]-3:Si[6]-3:H-1:H-1:	Si[6]-3:Si[6]-3:H-1:H-1:	Si[6](C[6]Si[6]HH)2(C[6a]C[6a]2)	C[6](Si[6]C[6a]C[6])2(H)2	C[6](Si[6]C[6a]C[6])2(H)2	Si[6](C[6]Si[6]HH)2(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	C[6](Si[6]C[6a]C[6])2(H)2{1|Si<3>,4|C<3>,4|H<1>}	C[6](Si[6]C[6a]C[6])2(H)2{1|Si<3>,4|C<3>,4|H<1>}	108.6688	0.694	6	108.6688	0.482	6	108.6688	0.482	6	108.6688	0.482	6	108.6688	0.482	6	108.6688	0.482	6
106	466	474	6:SP2_SP3_SP3	Si[6]	C[6]	C[5,6]	4:3:4:	3:3:4:4:	3:4:3:1:	C[5,6]-4:C[5]-3:C[6]-4:	C[6,6a]-3:Si[6]-3:C-4:C-4:	N[5,6]-3:C[5,6]-4:Si[6]-3:H-1:	Si[6](C[5,6]C[5,6]N[5,6]H)(C[5]C[5,6]N[5])(C[6]C[6,6a]CC)	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[5,6]C[5])(CH3)2	C[5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]2)(Si[6]C[5]C[6])(H)	Si[6](C[5,6]C[5,6]N[5,6]H)(C[5]C[5,6]N[5])(C[6]C[6,6a]CC){3|C<3>,8|C<4>}	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[5,6]C[5])(CH3)2{2|C<3>,2|C<4>,2|H<1>,2|N<3>}	C[5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]2)(Si[6]C[5]C[6])(H){1|N<3>,2|C<3>,6|H<1>,7|C<4>}	101.7590	0.000	1	101.7590	0.000	1	101.7590	0.000	1	101.7590	0.000	1	101.3210	0.384	2	101.3210	0.384	2
106	466	474	6:SP2_SP3_SP3	Si[6]	C[6]	C[5,6]	4:4:3:	3:3:4:4:	3:3:4:1:	C[5,6]-4:C[6]-4:C[5]-3:	C[6,6a]-3:Si[6]-3:C-4:C-4:	N[5,6]-3:Si[6]-3:C[5]-4:H-1:	Si[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]CC)(C[5]C[5]N[5])	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[5,6]C[5])(CH3)2	C[5,6](N[5,6]C[6,6a]C[5])(Si[6]C[5]C[6])(C[5]C[5]CC)(H)	Si[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]CC)(C[5]C[5]N[5]){3|C<3>,8|C<4>}	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[5,6]C[5])(CH3)2{2|C<3>,2|C<4>,2|H<1>,2|N<3>}	C[5,6](N[5,6]C[6,6a]C[5])(Si[6]C[5]C[6])(C[5]C[5]CC)(H){1|N<3>,2|C<3>,2|H<1>,5|C<4>}	100.8830	0.000	1	100.8830	0.000	1	100.8830	0.000	1	100.8830	0.000	1	101.3210	0.384	2	101.3210	0.384	2
106	466	643	0:SP2_SP2_SP3	Si[6]	C[6]	C[6a]	3:4:3:	3:4:4:4:	3:3:3:	C[6a]-3:C[6]-4:Si[6]-3:	Si[6]-3:C[6]-4:Si-4:Si-4:	C[6a,6a]-3:C[6a,6a]-3:Si[6]-3:	Si[6](C[6a]C[6a,6a]2)(C[6]C[6]Si2)(Si[6]C[6]Si)	C[6](Si[6]C[6a]Si[6])(C[6]C[6]HH)(SiC3)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(Si[6]Si[6]C[6])	Si[6](C[6a]C[6a,6a]2)(C[6]C[6]Si2)(Si[6]C[6]Si){2|Si<4>,1|C<4>,2|H<1>,4|C<3>}	C[6](Si[6]C[6a]Si[6])(C[6]C[6]HH)(SiC3)2{1|Si<4>,1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])2(Si[6]Si[6]C[6]){3|Si<4>,2|C<4>,2|H<1>,5|C<3>}	117.0540	0.000	1	117.0540	0.000	1	117.0540	0.000	1	121.5507	15.172	3	113.8241	19.058	15	113.8241	19.058	15
106	466	643	0:SP2_SP2_SP3	Si[6]	C[6]	C[6a]	3:4:3:	3:4:4:4:	3:3:3:	Si[6]-3:C[6]-4:C[6a]-3:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6]-3:C[6a]-3:C[6a]-3:	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(C[6a]C[6a]2)	C[6](Si[6]C[6a]Si[6])(C[6]C[6]HH)(SiC3)2	C[6a](Si[6]Si[6]C[6])(C[6a]C[6a]H)2	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(C[6a]C[6a]2){2|Si<4>,1|C<4>,4|C<3>,4|H<1>}	C[6](Si[6]C[6a]Si[6])(C[6]C[6]HH)(SiC3)2{1|C<4>,2|H<1>,3|C<3>}	C[6a](Si[6]Si[6]C[6])(C[6a]C[6a]H)2{2|Si<4>,2|C<3>,2|C<4>,2|H<1>}	123.7990	0.120	2	123.7990	0.014	2	123.7990	0.014	2	121.5507	15.172	3	113.8241	19.058	15	113.8241	19.058	15
106	466	643	0:SP2_SP2_SP3	Si[6]	C[6]	C[6a]	4:4:3:	3:3:1:1:	3:3:3:	C[6]-4:C[6]-4:C[6a]-3:	Si[6]-3:Si[6]-3:H-1:H-1:	C[6a]-3:C[6a]-3:Si[6]-3:	Si[6](C[6]Si[6]HH)2(C[6a]C[6a]2)	C[6](Si[6]C[6a]C[6])2(H)2	C[6a](C[6a]C[6a]H)2(Si[6]C[6]2)	Si[6](C[6]Si[6]HH)2(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	C[6](Si[6]C[6a]C[6])2(H)2{1|Si<3>,4|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(Si[6]C[6]2){2|Si<3>,1|C<3>,6|H<1>}	111.8924	1.070	12	111.8924	1.144	12	111.8924	1.144	12	111.8924	1.144	12	113.8241	19.058	15	113.8241	19.058	15
106	466	818	0:SP2_SP2_SP3	Si[6]	C[6]	C[5]	4:3:4:	3:3:4:4:	4:3:3:	C[5,6]-4:C[5]-3:C[6]-4:	C[6,6a]-3:Si[6]-3:C-4:C-4:	C[5,6]-4:Si[6]-3:N[5]-3:	Si[6](C[5,6]C[5,6]N[5,6]H)(C[5]C[5,6]N[5])(C[6]C[6,6a]CC)	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[5,6]C[5])(CH3)2	C[5](C[5,6]C[5]C[6]2)(Si[6]C[5,6]C[6])(N[5]C[6a]C[5])	Si[6](C[5,6]C[5,6]N[5,6]H)(C[5]C[5,6]N[5])(C[6]C[6,6a]CC){3|C<3>,8|C<4>}	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[5,6]C[5])(CH3)2{2|C<3>,2|C<4>,2|H<1>,2|N<3>}	C[5](C[5,6]C[5]C[6]2)(Si[6]C[5,6]C[6])(N[5]C[6a]C[5]){1|N<3>,3|C<3>,7|C<4>,7|H<1>}	126.4120	0.000	1	126.4120	0.000	1	126.4120	0.000	1	126.4120	0.000	1	125.6525	1.154	2	125.6525	1.154	2
106	466	818	0:SP2_SP2_SP3	Si[6]	C[6]	C[5]	4:4:3:	3:3:4:4:	3:3:4:	C[5,6]-4:C[6]-4:C[5]-3:	C[6,6a]-3:Si[6]-3:C-4:C-4:	Si[6]-3:N[5]-3:C[5]-4:	Si[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]CC)(C[5]C[5]N[5])	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[5,6]C[5])(CH3)2	C[5](Si[6]C[5,6]C[6])(N[5]C[6a]C[5])(C[5]C[5]CC)	Si[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]CC)(C[5]C[5]N[5]){3|C<3>,8|C<4>}	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[5,6]C[5])(CH3)2{2|C<3>,2|C<4>,2|H<1>,2|N<3>}	C[5](Si[6]C[5,6]C[6])(N[5]C[6a]C[5])(C[5]C[5]CC){1|N<3>,3|C<3>,3|H<1>,5|C<4>}	124.8930	0.000	1	124.8930	0.000	1	124.8930	0.000	1	124.8930	0.000	1	125.6525	1.154	2	125.6525	1.154	2
106	466	880	0:SP2_SP3_SP3	Si[6]	C[6]	Si	3:4:4:	3:4:4:4:	3:4:4:4:	Si[6]-3:C[6]-4:Si-4:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6]-3:C-4:C-4:C-4:	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(SiC3)	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si(Si[6]Si[6]C[6])(CH3)3	Si[6](Si[6]C[6a]C[6])(C[6]C[6]Si2)(SiC3){2|Si<4>,1|C<4>,2|C<3>,2|H<1>}	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|C<3>,1|C<4>,2|H<1>}	Si(Si[6]Si[6]C[6])(CH3)3	130.6530	0.000	1	130.6530	0.000	1	124.6137	27.360	3	124.6137	27.360	3	124.8936	8.265	8	124.8936	8.265	8
106	466	880	0:SP2_SP3_SP3	Si[6]	C[6]	Si	3:4:4:	3:4:4:4:	3:4:4:4:	Si[6]-3:C[6]-4:Si-4:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6]-3:C-4:C-4:C-4:	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(SiC3)	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si(Si[6]Si[6]C[6])(CH3)3	Si[6](Si[6]Si[6]C[6])(C[6]C[6]Si2)(SiC3){1|Si<3>,2|Si<4>,2|C<4>,2|H<1>}	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|Si<3>,1|C<4>,2|H<1>}	Si(Si[6]Si[6]C[6])(CH3)3	121.5940	0.102	2	121.5940	0.010	2	124.6137	27.360	3	124.6137	27.360	3	124.8936	8.265	8	124.8936	8.265	8
106	466	880	0:SP2_SP3_SP3	Si[6]	C[6]	Si	4:2:4:	3:4:4:4:	3:4:4:4:	C[6]-4:Si[6]-2:Si-4:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6]-3:C-4:C-4:C-4:	Si[6](C[6]C[6]Si2)(Si[6]C[6])(SiC3)	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si(Si[6]Si[6]C[6])(CH3)3	Si[6](C[6]C[6]Si2)(Si[6]C[6])(SiC3){2|Si<4>,1|C<4>,2|H<1>}	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|C<4>,2|H<1>}	Si(Si[6]Si[6]C[6])(CH3)3	124.0580	0.000	1	124.0580	0.000	1	124.0580	0.000	1	124.0580	0.000	1	124.8936	8.265	8	124.8936	8.265	8
106	466	880	0:SP2_SP3_SP3	Si[6]	C[6]	Si	4:3:4:	3:4:4:4:	3:4:4:4:	C[6]-4:Si[6]-3:Si-4:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6]-3:C-4:C-4:C-4:	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3)	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si(Si[6]Si[6]C[6])(CCHH)3	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3){2|Si<4>,1|C<4>,2|H<1>}	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|Si<4>,1|C<4>,2|H<1>}	Si(Si[6]Si[6]C[6])(CCHH)3	125.2440	0.000	1	125.2440	0.000	1	125.3125	0.501	4	125.3125	0.501	4	124.8936	8.265	8	124.8936	8.265	8
106	466	880	0:SP2_SP3_SP3	Si[6]	C[6]	Si	4:3:4:	3:4:4:4:	3:4:4:4:	C[6]-4:Si[6]-3:Si-4:	Si[6]-3:C[6]-4:Si-4:Si-4:	Si[6]-3:C-4:C-4:C-4:	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3)	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si(Si[6]Si[6]C[6])(CH3)3	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)(SiC3){2|Si<4>,1|C<4>,2|H<1>}	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|Si<4>,1|C<4>,2|H<1>}	Si(Si[6]Si[6]C[6])(CH3)3	125.3353	0.865	3	125.3353	0.748	3	125.3125	0.501	4	125.3125	0.501	4	124.8936	8.265	8	124.8936	8.265	8
106	466	965	6:SP2_SP1_SP3	Si[6]	C[6]	Si[6]	4:2:4:	3:4:4:4:	4:3:	C[6]-4:Si[6]-2:Si-4:	Si[6]-3:C[6]-4:Si-4:Si-4:	C[6]-4:Si[6]-3:	Si[6](C[6]C[6]Si2)(Si[6]C[6])(SiC3)	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)	Si[6](C[6]C[6]Si2)(Si[6]C[6])(SiC3){2|Si<4>,1|C<4>,2|H<1>}	C[6](Si[6]Si[6]Si)(C[6]C[6]HH)(SiC3)2{1|C<4>,2|H<1>}	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si){2|Si<4>,1|C<4>,2|H<1>}	120.3580	0.000	1	120.3580	0.000	1	120.3580	0.000	1	120.3580	0.000	1	120.3580	0.000	1	120.3580	0.000	1
106	474	818	0:SP2_SP2_SP3	Si[6]	C[5,6]	C[5]	4:3:4:	3:4:3:1:	4:3:3:	C[5,6]-4:C[5]-3:C[6]-4:	N[5,6]-3:C[5,6]-4:Si[6]-3:H-1:	C[5,6]-4:Si[6]-3:N[5]-3:	Si[6](C[5,6]C[5,6]N[5,6]H)(C[5]C[5,6]N[5])(C[6]C[6,6a]CC)	C[5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]2)(Si[6]C[5]C[6])(H)	C[5](C[5,6]C[5]C[6]2)(Si[6]C[5,6]C[6])(N[5]C[6a]C[5])	Si[6](C[5,6]C[5,6]N[5,6]H)(C[5]C[5,6]N[5])(C[6]C[6,6a]CC){3|C<3>,8|C<4>}	C[5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]2)(Si[6]C[5]C[6])(H){1|N<3>,2|C<3>,6|H<1>,7|C<4>}	C[5](C[5,6]C[5]C[6]2)(Si[6]C[5,6]C[6])(N[5]C[6a]C[5]){1|N<3>,3|C<3>,7|C<4>,7|H<1>}	112.7100	0.000	1	112.7100	0.000	1	112.7100	0.000	1	112.7100	0.000	1	112.8525	0.041	2	112.8525	0.041	2
106	474	818	0:SP2_SP2_SP3	Si[6]	C[5,6]	C[5]	4:4:3:	3:3:4:1:	3:3:4:	C[5,6]-4:C[6]-4:C[5]-3:	N[5,6]-3:Si[6]-3:C[5]-4:H-1:	Si[6]-3:N[5]-3:C[5]-4:	Si[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]CC)(C[5]C[5]N[5])	C[5,6](N[5,6]C[6,6a]C[5])(Si[6]C[5]C[6])(C[5]C[5]CC)(H)	C[5](Si[6]C[5,6]C[6])(N[5]C[6a]C[5])(C[5]C[5]CC)	Si[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]CC)(C[5]C[5]N[5]){3|C<3>,8|C<4>}	C[5,6](N[5,6]C[6,6a]C[5])(Si[6]C[5]C[6])(C[5]C[5]CC)(H){1|N<3>,2|C<3>,2|H<1>,5|C<4>}	C[5](Si[6]C[5,6]C[6])(N[5]C[6a]C[5])(C[5]C[5]CC){1|N<3>,3|C<3>,3|H<1>,5|C<4>}	112.9950	0.000	1	112.9950	0.000	1	112.9950	0.000	1	112.9950	0.000	1	112.8525	0.041	2	112.8525	0.041	2
106	643	643	0:SP2_SP2_SP2	Si[6]	C[6,6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6,6a]-3:Si[6]-3:C[6a]-3:	Si[6]-3:C[6a]-3:C[6a]-3:	Si[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]H)(C[6a]C[6a]2)	C[6,6a](C[6,6a]C[6,6a]C[6a])(Si[6]C[6a]C[6])(C[6a]C[6a]H)	C[6a](Si[6]C[6,6a]C[6])(C[6a]C[6a]C)2	Si[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,6|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(Si[6]C[6a]C[6])(C[6a]C[6a]H){3|H<1>,5|C<3>}	C[6a](Si[6]C[6,6a]C[6])(C[6a]C[6a]C)2{3|H<1>,4|C<3>}	123.5055	1.832	2	123.5055	3.357	2	123.5055	3.357	2	123.5055	3.357	2	123.5055	3.357	2	123.5055	3.357	2
106	643	762	0:SP2_SP2_SP2	Si[6]	C[6a]	C[6]	3:3:3:	3:3:3:	3:3:1:	C[6,6a]-3:C[6]-3:C[6a]-3:	Si[6]-3:C[6a]-3:C[6a]-3:	C[6,6a]-3:Si[6]-3:H-1:	Si[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]H)(C[6a]C[6a]2)	C[6a](Si[6]C[6,6a]C[6])(C[6a]C[6a]C)2	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[6,6a]C[6a])(H)	Si[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,6|C<3>}	C[6a](Si[6]C[6,6a]C[6])(C[6a]C[6a]C)2{3|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[6,6a]C[6a])(H){1|H<1>,6|C<3>}	128.2295	1.773	2	128.2295	3.143	2	128.2295	3.143	2	128.2295	3.143	2	128.2295	3.143	2	128.2295	3.143	2
106	643	762	6:SP2_SP2_SP2	Si[6]	C[6,6a]	C[6]	3:3:3:	3:3:3:	3:3:1:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6,6a]-3:Si[6]-3:C[6a]-3:	C[6,6a]-3:Si[6]-3:H-1:	Si[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]H)(C[6a]C[6a]2)	C[6,6a](C[6,6a]C[6,6a]C[6a])(Si[6]C[6a]C[6])(C[6a]C[6a]H)	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[6,6a]C[6a])(H)	Si[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,6|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(Si[6]C[6a]C[6])(C[6a]C[6a]H){3|H<1>,5|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(Si[6]C[6,6a]C[6a])(H){1|H<1>,6|C<3>}	108.1385	0.097	2	108.1385	0.009	2	108.1385	0.009	2	108.1385	0.009	2	108.1385	0.009	2	108.1385	0.009	2
106	762	762	6:SP2_SP2_SP2	Si[6]	C[6]	C[6]	3:3:4:	3:3:3:	3:3:1:	C[6]-3:C[6]-3:Si-4:	C[6a]-3:Si[6]-3:C[6]-3:	C[6]-3:Si[6]-3:H-1:	Si[6](C[6]C[6a]C[6])(C[6]C[6]H)(SiC3)	C[6](C[6a]C[6a]2)(Si[6]C[6]Si)(C[6]Si[6]H)	C[6](C[6]C[6a]Si[6])(Si[6]C[6]Si)(H)	Si[6](C[6]C[6a]C[6])(C[6]C[6]H)(SiC3){1|Si<3>,1|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(Si[6]C[6]Si)(C[6]Si[6]H){1|Si<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6a]Si[6])(Si[6]C[6]Si)(H){1|Si<4>,4|C<3>}	101.4195	0.096	4	101.4195	0.009	4	101.4195	0.009	4	101.4195	0.009	4	101.4195	0.009	4	101.4195	0.009	4
106	762	880	0:SP2_SP2_SP3	Si[6]	C[6]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[6]-3:C[6]-3:Si-4:	C[6]-3:Si[6]-3:H-1:	Si[6]-3:C-4:C-4:C-4:	Si[6](C[6]C[6a]C[6])(C[6]C[6]H)(SiC3)	C[6](C[6]C[6a]Si[6])(Si[6]C[6]Si)(H)	Si(Si[6]C[6]2)(CC3)2(CH3)	Si[6](C[6]C[6a]C[6])(C[6]C[6]H)(SiC3){1|Si<3>,1|H<1>,3|C<3>}	C[6](C[6]C[6a]Si[6])(Si[6]C[6]Si)(H){1|Si<4>,4|C<3>}	Si(Si[6]C[6]2)(CC3)2(CH3)	102.3555	3.107	4	102.3555	9.652	4	102.3555	9.652	4	104.3332	26.795	5	109.0684	48.249	9	109.0684	48.249	9
106	762	880	0:SP2_SP2_SP3	Si[6]	C[6]	Si	3:3:4:	3:3:1:	3:4:4:4:	Si[6]-3:C[6]-3:Si-4:	C[6]-3:Si[6]-3:H-1:	Si[6]-3:C-4:C-4:C-4:	Si[6](Si[6]C[6]Si)(C[6]C[6]H)(SiC3)	C[6](C[6]C[6a]C[6])(Si[6]Si[6]Si)(H)	Si(Si[6]Si[6]C[6])(CSi2H)2(CCCH)	Si[6](Si[6]C[6]Si)(C[6]C[6]H)(SiC3){1|H<1>,2|C<3>}	C[6](C[6]C[6a]C[6])(Si[6]Si[6]Si)(H){1|Si<4>,4|C<3>}	Si(Si[6]Si[6]C[6])(CSi2H)2(CCCH)	112.2440	0.000	1	112.2440	0.000	1	112.2440	0.000	1	104.3332	26.795	5	109.0684	48.249	9	109.0684	48.249	9
106	762	880	0:SP2_SP2_SP3	Si[6]	C[6]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[6]-3:C[6]-3:Si-4:	C[6a]-3:Si[6]-3:C[6]-3:	Si[6]-3:C-4:C-4:C-4:	Si[6](C[6]C[6a]C[6])(C[6]C[6]H)(SiC3)	C[6](C[6a]C[6a]2)(Si[6]C[6]Si)(C[6]Si[6]H)	Si(Si[6]C[6]2)(CC3)2(CH3)	Si[6](C[6]C[6a]C[6])(C[6]C[6]H)(SiC3){1|Si<3>,1|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(Si[6]C[6]Si)(C[6]Si[6]H){1|Si<4>,3|C<3>,3|H<1>}	Si(Si[6]C[6]2)(CC3)2(CH3)	114.9875	2.975	4	114.9875	8.851	4	114.9875	8.851	4	114.9875	8.851	4	109.0684	48.249	9	109.0684	48.249	9
106	856	856	6:SP2_SP2_SP2	Si[6]	N[6]	N[6]	3:3:3:	3:3:3:	3:3:3:	N[6]-3:N[6]-3:P-3:	C[6a]-3:Si[6]-3:C[6]-3:	C[6a]-3:Si[6]-3:C[6]-3:	Si[6](N[6]C[6a]C[6])2(PSi2)	N[6](C[6a]C[6a]2)(Si[6]N[6]P)(C[6]C[6]N)	N[6](C[6a]C[6a]2)(Si[6]N[6]P)(C[6]C[6]N)	Si[6](N[6]C[6a]C[6])2(PSi2){2|N<3>,5|C<3>}	N[6](C[6a]C[6a]2)(Si[6]N[6]P)(C[6]C[6]N){1|H<1>,2|C<4>,4|C<3>}	N[6](C[6a]C[6a]2)(Si[6]N[6]P)(C[6]C[6]N){1|H<1>,2|C<4>,4|C<3>}	93.0786	0.000	1	93.0786	0.000	1	93.0786	0.000	1	93.0786	0.000	1	93.0786	0.000	1	93.0786	0.000	1
106	856	945	0:SP2_SP2_SP3	Si[6]	N[6]	P	3:3:3:	3:3:3:	3:4:4:	N[6]-3:N[6]-3:P-3:	C[6a]-3:Si[6]-3:C[6]-3:	Si[6]-3:Si-4:Si-4:	Si[6](N[6]C[6a]C[6])2(PSi2)	N[6](C[6a]C[6a]2)(Si[6]N[6]P)(C[6]C[6]N)	P(Si[6]N[6]2)(SiC3)2	Si[6](N[6]C[6a]C[6])2(PSi2){2|N<3>,5|C<3>}	N[6](C[6a]C[6a]2)(Si[6]N[6]P)(C[6]C[6]N){1|H<1>,2|C<4>,4|C<3>}	P(Si[6]N[6]2)(SiC3)2	98.9682	9.936	2	98.9682	98.722	2	98.9682	98.722	2	98.9682	98.722	2	98.9682	98.722	2	98.9682	98.722	2
106	880	965	0:SP2_SP1_SP3	Si[6]	Si	Si[6]	4:2:4:	3:4:4:4:	4:3:	C[6]-4:Si[6]-2:Si-4:	Si[6]-3:C-4:C-4:C-4:	C[6]-4:Si[6]-3:	Si[6](C[6]C[6]Si2)(Si[6]C[6])(SiC3)	Si(Si[6]Si[6]C[6])(CH3)3	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si)	Si[6](C[6]C[6]Si2)(Si[6]C[6])(SiC3){2|Si<4>,1|C<4>,2|H<1>}	Si(Si[6]Si[6]C[6])(CH3)3	Si[6](C[6]C[6]Si2)(Si[6]C[6]Si){2|Si<4>,1|C<4>,2|H<1>}	115.5290	0.000	1	115.5290	0.000	1	115.5290	0.000	1	115.5290	0.000	1	115.5290	0.000	1	115.5290	0.000	1
110	830	830	0:SPD6_SP-NON_SP-NON	Br	F	F	1:1:1:1:1:1:	6:	6:	F-1:F-1:F-1:F-1:F-1:F-1:	Br-6:	Br-6:	Br(F)6	F(BrF5)	F(BrF5)	Br(F)6	F(BrF5)	F(BrF5)	98.1818	27.139	11	98.1818	736.535	11	98.1818	736.535	11	98.1818	736.535	11	98.1818	736.535	11	98.1818	736.535	11
113	74	74	4:SP3_SP2_SP2	B[4,5a]	N[4]	N[4]	2:2:3:3:	4:4:2:	4:4:2:	O[5a]-2:O[5a]-2:N[4]-3:N[4]-3:	B[4,5a]-4:B[4,5a]-4:N-2:	B[4,5a]-4:B[4,5a]-4:N-2:	B[4,5a](O[5a]C[5a,6a])2(N[4]B[4,5a]N)2	N[4](B[4,5a]O[5a]2N[4])2(NW)	N[4](B[4,5a]O[5a]2N[4])2(NW)	B[4,5a](O[5a]C[5a,6a])2(N[4]B[4,5a]N)2{2|C<3>,2|O<2>}	N[4](B[4,5a]O[5a]2N[4])2(NW){1|N<2>,4|C<3>}	N[4](B[4,5a]O[5a]2N[4])2(NW){1|N<2>,4|C<3>}	85.8199	0.075	2	85.8199	0.006	2	85.8199	0.006	2	85.8199	0.006	2	85.8199	0.006	2	85.8199	0.006	2
113	74	537	0:SP3_SP2_SP2	B[4,5a]	N[4]	O[5a]	2:2:3:3:	4:4:2:	3:4:	O[5a]-2:O[5a]-2:N[4]-3:N[4]-3:	B[4,5a]-4:B[4,5a]-4:N-2:	C[5a,6a]-3:B[4,5a]-4:	B[4,5a](O[5a]C[5a,6a])2(N[4]B[4,5a]N)2	N[4](B[4,5a]O[5a]2N[4])2(NW)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[4,5a]O[5a]N[4]2)	B[4,5a](O[5a]C[5a,6a])2(N[4]B[4,5a]N)2{2|C<3>,2|O<2>}	N[4](B[4,5a]O[5a]2N[4])2(NW){1|N<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[4,5a]O[5a]N[4]2){1|B<4>,1|H<1>,2|C<3>,2|N<2>}	116.6510	1.313	8	116.6510	1.723	8	116.6510	1.723	8	116.6510	1.723	8	116.6122	1.347	10	116.6122	1.347	10
113	74	537	0:SP3_SP2_SP2	B[4,5a]	N[4]	O[5a]	4:3:2:2:	5:4:3:	4:3:	N[4,5,5]-4:N[4]-3:O[5a]-2:O[5a]-2:	P[4,5,5]-5:B[4,5a]-4:C[6a]-3:	B[4,5a]-4:C[5a,6a]-3:	B[4,5a](N[4,5,5]P[4,5,5]C[5]2)(N[4]P[4,5,5]C[6a])(O[5a]C[5a,6a])2	N[4](P[4,5,5]N[4,5,5]O[5]2O)(B[4,5a]N[4,5,5]O[5a]2)(C[6a]C[6a]2)	O[5a](B[4,5a]N[4,5,5]O[5a]N[4])(C[5a,6a]C[5a,6a]C[6a])	B[4,5a](N[4,5,5]P[4,5,5]C[5]2)(N[4]P[4,5,5]C[6a])(O[5a]C[5a,6a])2{2|H<1>,3|O<2>,6|C<3>}	N[4](P[4,5,5]N[4,5,5]O[5]2O)(B[4,5a]N[4,5,5]O[5a]2)(C[6a]C[6a]2){2|C<4>,8|C<3>}	O[5a](B[4,5a]N[4,5,5]O[5a]N[4])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|P<5>,5|C<3>}	116.4570	0.023	2	116.4570	0.001	2	116.4570	0.001	2	116.4570	0.001	2	116.6122	1.347	10	116.6122	1.347	10
113	74	980	4:SP3_SP2_SP3	B[4,5a]	N[4]	N[4,5,5]	4:3:2:2:	5:4:3:	5:4:3:3:	N[4,5,5]-4:N[4]-3:O[5a]-2:O[5a]-2:	P[4,5,5]-5:B[4,5a]-4:C[6a]-3:	P[4,5,5]-5:B[4,5a]-4:C[5]-3:C[5]-3:	B[4,5a](N[4,5,5]P[4,5,5]C[5]2)(N[4]P[4,5,5]C[6a])(O[5a]C[5a,6a])2	N[4](P[4,5,5]N[4,5,5]O[5]2O)(B[4,5a]N[4,5,5]O[5a]2)(C[6a]C[6a]2)	N[4,5,5](P[4,5,5]N[4]O[5]2O)(B[4,5a]O[5a]2N[4])(C[5]C[5]H)2	B[4,5a](N[4,5,5]P[4,5,5]C[5]2)(N[4]P[4,5,5]C[6a])(O[5a]C[5a,6a])2{2|H<1>,3|O<2>,6|C<3>}	N[4](P[4,5,5]N[4,5,5]O[5]2O)(B[4,5a]N[4,5,5]O[5a]2)(C[6a]C[6a]2){2|C<4>,8|C<3>}	N[4,5,5](P[4,5,5]N[4]O[5]2O)(B[4,5a]O[5a]2N[4])(C[5]C[5]H)2{2|C<4>,3|C<3>}	90.6760	0.000	1	90.6760	0.000	1	90.6760	0.000	1	90.6760	0.000	1	90.6760	0.000	1	90.6760	0.000	1
113	466	466	6:SP3_SP3_SP3	B[4a,6,6]	C[6,6]	C[6,6]	3:3:4:4:	4:4:4:1:	4:4:4:1:	C[4a]-3:C[4a]-3:C[6,6]-4:C[6,6]-4:	B[4a,6,6]-4:C[6]-4:C[6]-4:H-1:	B[4a,6,6]-4:C[6]-4:C[6]-4:H-1:	B[4a,6,6](C[4a]B[4a,6,6]C)2(C[6,6]C[6]2H)2	C[6,6](B[4a,6,6]C[6,6]C[4a]2)(C[6]C[6]HH)2(H)	C[6,6](B[4a,6,6]C[6,6]C[4a]2)(C[6]C[6]HH)2(H)	B[4a,6,6](C[4a]B[4a,6,6]C)2(C[6,6]C[6]2H)2{4|C<4>,8|H<1>}	C[6,6](B[4a,6,6]C[6,6]C[4a]2)(C[6]C[6]HH)2(H){1|B<4>,2|C<2>,2|C<4>,5|H<1>}	C[6,6](B[4a,6,6]C[6,6]C[4a]2)(C[6]C[6]HH)2(H){1|B<4>,2|C<2>,2|C<4>,5|H<1>}	107.4435	0.439	2	107.4435	0.193	2	107.4435	0.193	2	107.4435	0.193	2	107.4435	0.193	2	107.4435	0.193	2
113	466	769	0:SP3_SP2_SP3	B[4a,6,6]	C[6,6]	C[4a]	3:3:4:4:	4:4:4:1:	4:4:2:	C[4a]-3:C[4a]-3:C[6,6]-4:C[6,6]-4:	B[4a,6,6]-4:C[6]-4:C[6]-4:H-1:	B[4a,6,6]-4:B[4a,6,6]-4:C-2:	B[4a,6,6](C[4a]B[4a,6,6]C)2(C[6,6]C[6]2H)2	C[6,6](B[4a,6,6]C[6,6]C[4a]2)(C[6]C[6]HH)2(H)	C[4a](B[4a,6,6]C[6,6]2C[4a])2(CN)	B[4a,6,6](C[4a]B[4a,6,6]C)2(C[6,6]C[6]2H)2{4|C<4>,8|H<1>}	C[6,6](B[4a,6,6]C[6,6]C[4a]2)(C[6]C[6]HH)2(H){1|B<4>,2|C<2>,2|C<4>,5|H<1>}	C[4a](B[4a,6,6]C[6,6]2C[4a])2(CN){1|C<2>,4|H<1>,8|C<4>}	113.6737	0.982	8	113.6737	0.965	8	113.6737	0.965	8	113.6737	0.965	8	113.6737	0.965	8	113.6737	0.965	8
113	537	537	5:SP3_SP2_SP2	B[4,5a]	O[5a]	O[5a]	2:2:3:3:	3:4:	3:4:	O[5a]-2:O[5a]-2:N[4]-3:N[4]-3:	C[5a,6a]-3:B[4,5a]-4:	C[5a,6a]-3:B[4,5a]-4:	B[4,5a](O[5a]C[5a,6a])2(N[4]B[4,5a]N)2	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[4,5a]O[5a]N[4]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[4,5a]O[5a]N[4]2)	B[4,5a](O[5a]C[5a,6a])2(N[4]B[4,5a]N)2{2|C<3>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[4,5a]O[5a]N[4]2){1|B<4>,1|H<1>,2|C<3>,2|N<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[4,5a]O[5a]N[4]2){1|B<4>,1|H<1>,2|C<3>,2|N<2>}	104.4495	0.310	2	104.4495	0.096	2	104.4495	0.096	2	104.4495	0.096	2	106.2418	2.798	5	106.2418	2.798	5
113	537	537	5:SP3_SP2_SP2	B[4,5a]	O[5a]	O[5a]	4:3:2:2:	4:3:	4:3:	N[4,5,5]-4:N[4]-3:O[5a]-2:O[5a]-2:	B[4,5a]-4:C[5a,6a]-3:	B[4,5a]-4:C[5a,6a]-3:	B[4,5a](N[4,5,5]P[4,5,5]C[5]2)(N[4]P[4,5,5]C[6a])(O[5a]C[5a,6a])2	O[5a](B[4,5a]N[4,5,5]O[5a]N[4])(C[5a,6a]C[5a,6a]C[6a])	O[5a](B[4,5a]N[4,5,5]O[5a]N[4])(C[5a,6a]C[5a,6a]C[6a])	B[4,5a](N[4,5,5]P[4,5,5]C[5]2)(N[4]P[4,5,5]C[6a])(O[5a]C[5a,6a])2{2|H<1>,3|O<2>,6|C<3>}	O[5a](B[4,5a]N[4,5,5]O[5a]N[4])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|P<5>,5|C<3>}	O[5a](B[4,5a]N[4,5,5]O[5a]N[4])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|P<5>,5|C<3>}	106.9530	0.000	1	106.9530	0.000	1	106.9530	0.000	1	106.9530	0.000	1	106.2418	2.798	5	106.2418	2.798	5
113	537	537	5:SP3_SP2_SP2	B[4,5a]	O[5a]	O[5a]	4:4:2:2:	3:4:	3:4:	N[4,5]-4:N[4,5]-4:O[5a]-2:O[5a]-2:	C[5a,6a]-3:B[4,5a]-4:	C[5a,6a]-3:B[4,5a]-4:	B[4,5a](N[4,5]B[4,5a]C[5]2)2(O[5a]C[5a,6a])2	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[4,5a]N[4,5]2O[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[4,5a]N[4,5]2O[5a])	B[4,5a](N[4,5]B[4,5a]C[5]2)2(O[5a]C[5a,6a])2{2|C<3>,2|O<2>,4|C<4>,8|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[4,5a]N[4,5]2O[5a]){1|B<4>,1|H<1>,2|C<3>,4|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[4,5a]N[4,5]2O[5a]){1|B<4>,1|H<1>,2|C<3>,4|C<4>}	107.6785	0.190	2	107.6785	0.036	2	107.6785	0.036	2	107.6785	0.036	2	106.2418	2.798	5	106.2418	2.798	5
113	537	980	0:SP3_SP2_SP3	B[4,5a]	O[5a]	N[4,5,5]	4:3:2:2:	4:3:	5:4:3:3:	N[4,5,5]-4:N[4]-3:O[5a]-2:O[5a]-2:	B[4,5a]-4:C[5a,6a]-3:	P[4,5,5]-5:B[4,5a]-4:C[5]-3:C[5]-3:	B[4,5a](N[4,5,5]P[4,5,5]C[5]2)(N[4]P[4,5,5]C[6a])(O[5a]C[5a,6a])2	O[5a](B[4,5a]N[4,5,5]O[5a]N[4])(C[5a,6a]C[5a,6a]C[6a])	N[4,5,5](P[4,5,5]N[4]O[5]2O)(B[4,5a]O[5a]2N[4])(C[5]C[5]H)2	B[4,5a](N[4,5,5]P[4,5,5]C[5]2)(N[4]P[4,5,5]C[6a])(O[5a]C[5a,6a])2{2|H<1>,3|O<2>,6|C<3>}	O[5a](B[4,5a]N[4,5,5]O[5a]N[4])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|P<5>,5|C<3>}	N[4,5,5](P[4,5,5]N[4]O[5]2O)(B[4,5a]O[5a]2N[4])(C[5]C[5]H)2{2|C<4>,3|C<3>}	112.9115	1.158	2	112.9115	1.340	2	112.9115	1.340	2	112.9115	1.340	2	112.9115	1.340	2	114.1420	0.985	10
113	537	980	0:SP3_SP2_SP3	B[4,5a]	O[5a]	N[4,5]	4:4:2:2:	3:4:	4:4:4:4:	N[4,5]-4:N[4,5]-4:O[5a]-2:O[5a]-2:	C[5a,6a]-3:B[4,5a]-4:	B[4,5a]-4:B[4,5a]-4:C[5]-4:C[5]-4:	B[4,5a](N[4,5]B[4,5a]C[5]2)2(O[5a]C[5a,6a])2	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[4,5a]N[4,5]2O[5a])	N[4,5](B[4,5a]N[4,5]O[5a]2)2(C[5]C[5]HH)2	B[4,5a](N[4,5]B[4,5a]C[5]2)2(O[5a]C[5a,6a])2{2|C<3>,2|O<2>,4|C<4>,8|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[4,5a]N[4,5]2O[5a]){1|B<4>,1|H<1>,2|C<3>,4|C<4>}	N[4,5](B[4,5a]N[4,5]O[5a]2)2(C[5]C[5]HH)2{2|C<4>,4|C<3>,4|H<1>}	114.4496	0.731	8	114.4496	0.534	8	114.4496	0.534	8	114.4496	0.534	8	114.4496	0.534	8	114.1420	0.985	10
113	643	643	0:SP3_SP2_SP2	B[4a]	C[6a]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	C[4a]-3:C[4a]-3:C[6a]-3:C[6a]-3:	B[4a]-4:C[6a]-3:C[6a]-3:	B[4a]-4:C[6a]-3:C[6a]-3:	B[4a](C[4a]B[4a]C)2(C[6a]C[6a]2)2	C[6a](B[4a]C[4a]2C[6a])(C[6a]C[6a]H)2	C[6a](B[4a]C[4a]2C[6a])(C[6a]C[6a]H)2	B[4a](C[4a]B[4a]C)2(C[6a]C[6a]2)2{4|H<1>,6|C<3>}	C[6a](B[4a]C[4a]2C[6a])(C[6a]C[6a]H)2{1|B<4>,2|C<2>,2|H<1>,3|C<3>}	C[6a](B[4a]C[4a]2C[6a])(C[6a]C[6a]H)2{1|B<4>,2|C<2>,2|H<1>,3|C<3>}	115.1470	0.000	1	115.1470	0.000	1	115.1470	0.000	1	115.1470	0.000	1	115.1470	0.000	1	115.1470	0.000	1
113	643	769	0:SP3_SP2_SP2	B[4a]	C[6a]	C[4a]	3:3:3:3:	4:3:3:	4:4:2:	C[4a]-3:C[4a]-3:C[6a]-3:C[6a]-3:	B[4a]-4:C[6a]-3:C[6a]-3:	B[4a]-4:B[4a]-4:C-2:	B[4a](C[4a]B[4a]C)2(C[6a]C[6a]2)2	C[6a](B[4a]C[4a]2C[6a])(C[6a]C[6a]H)2	C[4a](B[4a]C[4a]C[6a]2)2(CN)	B[4a](C[4a]B[4a]C)2(C[6a]C[6a]2)2{4|H<1>,6|C<3>}	C[6a](B[4a]C[4a]2C[6a])(C[6a]C[6a]H)2{1|B<4>,2|C<2>,2|H<1>,3|C<3>}	C[4a](B[4a]C[4a]C[6a]2)2(CN){1|C<2>,8|C<3>}	111.1730	1.850	4	111.1730	3.422	4	111.1730	3.422	4	111.1730	3.422	4	111.1730	3.422	4	111.1730	3.422	4
113	769	769	4:SP3_SP2_SP2	B[4a,6,6]	C[4a]	C[4a]	3:3:4:4:	4:4:2:	4:4:2:	C[4a]-3:C[4a]-3:C[6,6]-4:C[6,6]-4:	B[4a,6,6]-4:B[4a,6,6]-4:C-2:	B[4a,6,6]-4:B[4a,6,6]-4:C-2:	B[4a,6,6](C[4a]B[4a,6,6]C)2(C[6,6]C[6]2H)2	C[4a](B[4a,6,6]C[6,6]2C[4a])2(CN)	C[4a](B[4a,6,6]C[6,6]2C[4a])2(CN)	B[4a,6,6](C[4a]B[4a,6,6]C)2(C[6,6]C[6]2H)2{4|C<4>,8|H<1>}	C[4a](B[4a,6,6]C[6,6]2C[4a])2(CN){1|C<2>,4|H<1>,8|C<4>}	C[4a](B[4a,6,6]C[6,6]2C[4a])2(CN){1|C<2>,4|H<1>,8|C<4>}	94.5365	0.235	2	94.5365	0.055	2	94.5365	0.055	2	94.5365	0.055	2	94.5365	0.055	2	94.7955	0.229	3
113	769	769	4:SP3_SP2_SP2	B[4a]	C[4a]	C[4a]	3:3:3:3:	4:4:2:	4:4:2:	C[4a]-3:C[4a]-3:C[6a]-3:C[6a]-3:	B[4a]-4:B[4a]-4:C-2:	B[4a]-4:B[4a]-4:C-2:	B[4a](C[4a]B[4a]C)2(C[6a]C[6a]2)2	C[4a](B[4a]C[4a]C[6a]2)2(CN)	C[4a](B[4a]C[4a]C[6a]2)2(CN)	B[4a](C[4a]B[4a]C)2(C[6a]C[6a]2)2{4|H<1>,6|C<3>}	C[4a](B[4a]C[4a]C[6a]2)2(CN){1|C<2>,8|C<3>}	C[4a](B[4a]C[4a]C[6a]2)2(CN){1|C<2>,8|C<3>}	95.3136	0.000	1	95.3136	0.000	1	95.3136	0.000	1	95.3136	0.000	1	95.3136	0.000	1	94.7955	0.229	3
113	980	980	4:SP3_SP3_SP3	B[4,5a]	N[4,5]	N[4,5]	4:4:2:2:	4:4:4:4:	4:4:4:4:	N[4,5]-4:N[4,5]-4:O[5a]-2:O[5a]-2:	B[4,5a]-4:B[4,5a]-4:C[5]-4:C[5]-4:	B[4,5a]-4:B[4,5a]-4:C[5]-4:C[5]-4:	B[4,5a](N[4,5]B[4,5a]C[5]2)2(O[5a]C[5a,6a])2	N[4,5](B[4,5a]N[4,5]O[5a]2)2(C[5]C[5]HH)2	N[4,5](B[4,5a]N[4,5]O[5a]2)2(C[5]C[5]HH)2	B[4,5a](N[4,5]B[4,5a]C[5]2)2(O[5a]C[5a,6a])2{2|C<3>,2|O<2>,4|C<4>,8|H<1>}	N[4,5](B[4,5a]N[4,5]O[5a]2)2(C[5]C[5]HH)2{2|C<4>,4|C<3>,4|H<1>}	N[4,5](B[4,5a]N[4,5]O[5a]2)2(C[5]C[5]HH)2{2|C<4>,4|C<3>,4|H<1>}	90.8960	0.089	2	90.8960	0.008	2	90.8960	0.008	2	90.8960	0.008	2	90.8960	0.008	2	90.8960	0.008	2
114	238	238	3:SPD8_SPD7_SPD7	C[5x3]	C[4x3,4,4]	C[4x3]	7:7:5:3:2:2:1:1:	7:8:7:7:5:4:3:	7:8:7:2:2:1:1:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[3,3,3x4]-7:C[5x3]-8:C[4x3]-7:C[4x3]-7:C[3x3]-5:C[3x4]-4:C[6a]-3:	C[4x3,4,4]-7:C[5x3]-8:C[4x3]-7:H[3]-2:H[3]-2:H-1:H-1:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	C[4x3,4,4](C[3,3,3x4]H[3,4,4]C[4x3]H[4,4]H[3]HH)(C[5x3]C[3x3]C[4x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3]H[3]2HH)(C[4x3]C[4x3]C[5x3]H[3]2HH)(C[3x3]C[5x3]H[3,3]H[3]H)(C[3x4]H[3,4,4]H[4,4]H)(C[6a]C[6a]2)	C[4x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[3x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3,4,4]H[3]2HH)(H[3]C[4x3])2(H)2	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	C[4x3,4,4](C[3,3,3x4]H[3,4,4]C[4x3]H[4,4]H[3]HH)(C[5x3]C[3x3]C[4x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3]H[3]2HH)(C[4x3]C[4x3]C[5x3]H[3]2HH)(C[3x3]C[5x3]H[3,3]H[3]H)(C[3x4]H[3,4,4]H[4,4]H)(C[6a]C[6a]2){2|C<3>,2|H<1>}	C[4x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[3x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3,4,4]H[3]2HH)(H[3]C[4x3])2(H)2{1|H<3>,2|C<3>,2|H<2>,4|H<1>}	60.2417	0.000	1	60.2417	0.000	1	60.2417	0.000	1	60.2417	0.000	1	60.2417	0.000	1	60.2417	0.000	1
114	238	362	3:SPD8_SPD6_SPD7	C[5x3,6]	C[6x3]	C[3x3,6]	6:7:6:3:2:2:1:1:	8:6:7:7:6:7:3:	7:8:7:3:1:1:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3,6]-8:C[3x3,6]-6:C[4x3,6]-7:C[4x3,6]-7:C[4x3,6]-6:C[3x3,6]-7:C[6a]-3:	C[6x3]-7:C[5x3,6]-8:C[4x3,6]-7:H[3,3]-3:H-1:H-1:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	C[6x3](C[5x3,6]C[3x3,6]C[4x3,6]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]H[3,3]HH)(C[4x3,6]C[3x3,6]C[4x3,6]H[3]2HH)2(C[4x3,6]C[3x3,6]C[5x3,6]H[3]2H)(C[3x3,6]C[4x3,6]2H[3]H3)(C[6a]C[6a]2)	C[3x3,6](C[6x3]C[3x3,6]C[4x3,6]3C[5x3,6]C[6a])(C[5x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2HH)(C[4x3,6]C[4x3,6]C[6x3]H[3]2HH)(H[3,3]C[5x3,6]H[3])(H)2	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	C[6x3](C[5x3,6]C[3x3,6]C[4x3,6]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]H[3,3]HH)(C[4x3,6]C[3x3,6]C[4x3,6]H[3]2HH)2(C[4x3,6]C[3x3,6]C[5x3,6]H[3]2H)(C[3x3,6]C[4x3,6]2H[3]H3)(C[6a]C[6a]2){2|C<3>,2|H<1>}	C[3x3,6](C[6x3]C[3x3,6]C[4x3,6]3C[5x3,6]C[6a])(C[5x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2HH)(C[4x3,6]C[4x3,6]C[6x3]H[3]2HH)(H[3,3]C[5x3,6]H[3])(H)2{1|H<2>,2|C<3>,6|H<1>}	55.5896	0.000	1	55.5896	0.000	1	55.5896	0.000	1	55.5896	0.000	1	55.5896	0.000	1	56.1606	0.652	2
114	238	362	3:SPD8_SPD6_SPD7	C[5x3,6]	C[6x3]	C[4x3,6]	6:7:6:3:2:2:1:1:	8:6:7:7:6:7:3:	7:8:7:2:2:1:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3,6]-8:C[3x3,6]-6:C[4x3,6]-7:C[4x3,6]-7:C[4x3,6]-6:C[3x3,6]-7:C[6a]-3:	C[6x3]-7:C[5x3,6]-8:C[3x3,6]-7:H[3]-2:H[3]-2:H-1:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	C[6x3](C[5x3,6]C[3x3,6]C[4x3,6]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]H[3,3]HH)(C[4x3,6]C[3x3,6]C[4x3,6]H[3]2HH)2(C[4x3,6]C[3x3,6]C[5x3,6]H[3]2H)(C[3x3,6]C[4x3,6]2H[3]H3)(C[6a]C[6a]2)	C[4x3,6](C[6x3]C[3x3,6]2C[4x3,6]2C[5x3,6]C[6a])(C[5x3,6]C[3x3,6]C[6x3]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[6x3]H[3]H3)(H[3]C[3x3,6])(H[3]C[5x3,6])(H)	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	C[6x3](C[5x3,6]C[3x3,6]C[4x3,6]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]H[3,3]HH)(C[4x3,6]C[3x3,6]C[4x3,6]H[3]2HH)2(C[4x3,6]C[3x3,6]C[5x3,6]H[3]2H)(C[3x3,6]C[4x3,6]2H[3]H3)(C[6a]C[6a]2){2|C<3>,2|H<1>}	C[4x3,6](C[6x3]C[3x3,6]2C[4x3,6]2C[5x3,6]C[6a])(C[5x3,6]C[3x3,6]C[6x3]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[6x3]H[3]H3)(H[3]C[3x3,6])(H[3]C[5x3,6])(H){2|C<3>,2|H<2>,6|H<1>}	56.7316	0.000	1	56.7316	0.000	1	56.7316	0.000	1	56.7316	0.000	1	56.7316	0.000	1	56.1606	0.652	2
114	238	398	0:SPD8_SP-NON_SPD7	C[5x3,6]	C[6x3]	H[3,3]	6:7:6:3:2:2:1:1:	8:6:7:7:6:7:3:	8:6:2:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3,6]-8:C[3x3,6]-6:C[4x3,6]-7:C[4x3,6]-7:C[4x3,6]-6:C[3x3,6]-7:C[6a]-3:	C[5x3,6]-8:C[3x3,6]-6:H[3]-2:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	C[6x3](C[5x3,6]C[3x3,6]C[4x3,6]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]H[3,3]HH)(C[4x3,6]C[3x3,6]C[4x3,6]H[3]2HH)2(C[4x3,6]C[3x3,6]C[5x3,6]H[3]2H)(C[3x3,6]C[4x3,6]2H[3]H3)(C[6a]C[6a]2)	H[3,3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]C[6x3]HH)(H[3]C[5x3,6])	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	C[6x3](C[5x3,6]C[3x3,6]C[4x3,6]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]H[3,3]HH)(C[4x3,6]C[3x3,6]C[4x3,6]H[3]2HH)2(C[4x3,6]C[3x3,6]C[5x3,6]H[3]2H)(C[3x3,6]C[4x3,6]2H[3]H3)(C[6a]C[6a]2){2|C<3>,2|H<1>}	H[3,3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]C[6x3]HH)(H[3]C[5x3,6])	90.7121	0.000	1	90.7121	0.000	1	90.7121	0.000	1	90.7121	0.000	1	90.7121	0.000	1	111.6940	648.126	3
114	238	398	0:SPD8_SP-NON_SPD7	C[5x3]	C[4x3,4,4]	H[3,3]	7:7:5:3:2:2:1:1:	7:8:7:7:5:4:3:	8:5:2:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[3,3,3x4]-7:C[5x3]-8:C[4x3]-7:C[4x3]-7:C[3x3]-5:C[3x4]-4:C[6a]-3:	C[5x3]-8:C[3x3]-5:H[3]-2:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	C[4x3,4,4](C[3,3,3x4]H[3,4,4]C[4x3]H[4,4]H[3]HH)(C[5x3]C[3x3]C[4x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3]H[3]2HH)(C[4x3]C[4x3]C[5x3]H[3]2HH)(C[3x3]C[5x3]H[3,3]H[3]H)(C[3x4]H[3,4,4]H[4,4]H)(C[6a]C[6a]2)	H[3,3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]C[5x3]H[3]H)(H[3]C[5x3])	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	C[4x3,4,4](C[3,3,3x4]H[3,4,4]C[4x3]H[4,4]H[3]HH)(C[5x3]C[3x3]C[4x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3]H[3]2HH)(C[4x3]C[4x3]C[5x3]H[3]2HH)(C[3x3]C[5x3]H[3,3]H[3]H)(C[3x4]H[3,4,4]H[4,4]H)(C[6a]C[6a]2){2|C<3>,2|H<1>}	H[3,3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]C[5x3]H[3]H)(H[3]C[5x3])	104.3540	0.000	1	104.3540	0.000	1	104.3540	0.000	1	104.3540	0.000	1	104.3540	0.000	1	111.6940	648.126	3
114	238	398	0:SPD8_SP-NON_SPD7	C[5x3]	C[4x3]	H[3,3]	7:7:5:3:2:2:1:1:	7:8:7:2:2:1:1:	8:5:2:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[4x3,4,4]-7:C[5x3]-8:C[4x3]-7:H[3]-2:H[3]-2:H-1:H-1:	C[5x3]-8:C[3x3]-5:H[3]-2:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	C[4x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[3x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3,4,4]H[3]2HH)(H[3]C[4x3])2(H)2	H[3,3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]C[5x3]H[3]H)(H[3]C[5x3])	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	C[4x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[3x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3,4,4]H[3]2HH)(H[3]C[4x3])2(H)2{1|H<3>,2|C<3>,2|H<2>,4|H<1>}	H[3,3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]C[5x3]H[3]H)(H[3]C[5x3])	140.0160	0.000	1	140.0160	0.000	1	140.0160	0.000	1	140.0160	0.000	1	140.0160	0.000	1	111.6940	648.126	3
114	238	778	0:SPD8_SPD5_SPD7	C[5x3]	C[4x3]	C[3x3]	7:7:5:3:2:2:1:1:	7:8:7:2:2:1:1:	7:8:3:2:1:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[4x3,4,4]-7:C[5x3]-8:C[4x3]-7:H[3]-2:H[3]-2:H-1:H-1:	C[4x3,4,4]-7:C[5x3]-8:H[3,3]-3:H[3]-2:H-1:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	C[4x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[3x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3,4,4]H[3]2HH)(H[3]C[4x3])2(H)2	C[3x3](C[4x3,4,4]C[3,3,3x4]C[3x4]C[4x3]2C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[4x3]H[3,3]H[3]2HH)(H[3,3]C[5x3]H[3])(H[3]C[5x3])(H)	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	C[4x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[3x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3,4,4]H[3]2HH)(H[3]C[4x3])2(H)2{1|H<3>,2|C<3>,2|H<2>,4|H<1>}	C[3x3](C[4x3,4,4]C[3,3,3x4]C[3x4]C[4x3]2C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[4x3]H[3,3]H[3]2HH)(H[3,3]C[5x3]H[3])(H[3]C[5x3])(H){1|H<3>,2|C<3>,4|H<2>,7|H<1>}	136.2660	0.000	1	136.2660	0.000	1	136.2660	0.000	1	136.2660	0.000	1	136.2660	0.000	1	136.2660	0.000	1
114	238	778	3:SPD8_SPD5_SPD7	C[5x3]	C[4x3,4,4]	C[3x3]	7:7:5:3:2:2:1:1:	7:8:7:7:5:4:3:	7:8:3:2:1:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[3,3,3x4]-7:C[5x3]-8:C[4x3]-7:C[4x3]-7:C[3x3]-5:C[3x4]-4:C[6a]-3:	C[4x3,4,4]-7:C[5x3]-8:H[3,3]-3:H[3]-2:H-1:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	C[4x3,4,4](C[3,3,3x4]H[3,4,4]C[4x3]H[4,4]H[3]HH)(C[5x3]C[3x3]C[4x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3]H[3]2HH)(C[4x3]C[4x3]C[5x3]H[3]2HH)(C[3x3]C[5x3]H[3,3]H[3]H)(C[3x4]H[3,4,4]H[4,4]H)(C[6a]C[6a]2)	C[3x3](C[4x3,4,4]C[3,3,3x4]C[3x4]C[4x3]2C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[4x3]H[3,3]H[3]2HH)(H[3,3]C[5x3]H[3])(H[3]C[5x3])(H)	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	C[4x3,4,4](C[3,3,3x4]H[3,4,4]C[4x3]H[4,4]H[3]HH)(C[5x3]C[3x3]C[4x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3]H[3]2HH)(C[4x3]C[4x3]C[5x3]H[3]2HH)(C[3x3]C[5x3]H[3,3]H[3]H)(C[3x4]H[3,4,4]H[4,4]H)(C[6a]C[6a]2){2|C<3>,2|H<1>}	C[3x3](C[4x3,4,4]C[3,3,3x4]C[3x4]C[4x3]2C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[4x3]H[3,3]H[3]2HH)(H[3,3]C[5x3]H[3])(H[3]C[5x3])(H){1|H<3>,2|C<3>,4|H<2>,7|H<1>}	76.1383	0.000	1	76.1383	0.000	1	76.1383	0.000	1	76.1383	0.000	1	76.1383	0.000	1	76.1383	0.000	1
114	238	951	0:SPD8_SP-NON_SPD7	C[5x3,6]	C[6x3]	H	6:7:6:3:2:2:1:1:	8:6:7:7:6:7:3:	8:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3,6]-8:C[3x3,6]-6:C[4x3,6]-7:C[4x3,6]-7:C[4x3,6]-6:C[3x3,6]-7:C[6a]-3:	C[5x3,6]-8:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	C[6x3](C[5x3,6]C[3x3,6]C[4x3,6]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]H[3,3]HH)(C[4x3,6]C[3x3,6]C[4x3,6]H[3]2HH)2(C[4x3,6]C[3x3,6]C[5x3,6]H[3]2H)(C[3x3,6]C[4x3,6]2H[3]H3)(C[6a]C[6a]2)	H(C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2H)	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	C[6x3](C[5x3,6]C[3x3,6]C[4x3,6]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]H[3,3]HH)(C[4x3,6]C[3x3,6]C[4x3,6]H[3]2HH)2(C[4x3,6]C[3x3,6]C[5x3,6]H[3]2H)(C[3x3,6]C[4x3,6]2H[3]H3)(C[6a]C[6a]2){2|C<3>,2|H<1>}	H(C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2H)	114.5225	4.453	2	114.5225	19.826	2	114.5225	19.826	2	114.5225	19.826	2	114.5225	19.826	2	100.0356	374.013	6
114	238	951	0:SPD8_SP-NON_SPD7	C[5x3]	C[4x3,4,4]	H	7:7:5:3:2:2:1:1:	7:8:7:7:5:4:3:	8:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[3,3,3x4]-7:C[5x3]-8:C[4x3]-7:C[4x3]-7:C[3x3]-5:C[3x4]-4:C[6a]-3:	C[5x3]-8:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	C[4x3,4,4](C[3,3,3x4]H[3,4,4]C[4x3]H[4,4]H[3]HH)(C[5x3]C[3x3]C[4x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3]H[3]2HH)(C[4x3]C[4x3]C[5x3]H[3]2HH)(C[3x3]C[5x3]H[3,3]H[3]H)(C[3x4]H[3,4,4]H[4,4]H)(C[6a]C[6a]2)	H(C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]2H)	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	C[4x3,4,4](C[3,3,3x4]H[3,4,4]C[4x3]H[4,4]H[3]HH)(C[5x3]C[3x3]C[4x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3]H[3]2HH)(C[4x3]C[4x3]C[5x3]H[3]2HH)(C[3x3]C[5x3]H[3,3]H[3]H)(C[3x4]H[3,4,4]H[4,4]H)(C[6a]C[6a]2){2|C<3>,2|H<1>}	H(C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]2H)	109.4555	0.015	2	109.4555	0.000	2	109.4555	0.000	2	109.4555	0.000	2	109.4555	0.000	2	100.0356	374.013	6
114	238	951	0:SPD8_SP-NON_SPD7	C[5x3]	C[4x3]	H	7:7:5:3:2:2:1:1:	7:8:7:2:2:1:1:	8:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[4x3,4,4]-7:C[5x3]-8:C[4x3]-7:H[3]-2:H[3]-2:H-1:H-1:	C[5x3]-8:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	C[4x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[3x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3,4,4]H[3]2HH)(H[3]C[4x3])2(H)2	H(C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]2H)	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	C[4x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[3x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3,4,4]H[3]2HH)(H[3]C[4x3])2(H)2{1|H<3>,2|C<3>,2|H<2>,4|H<1>}	H(C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]2H)	76.1290	10.487	2	76.1290	109.975	2	76.1290	109.975	2	76.1290	109.975	2	76.1290	109.975	2	100.0356	374.013	6
114	238	968	0:SPD8_SP-NON_SPD7	C[5x3,6]	C[6x3]	H[3]	6:7:6:3:2:2:1:1:	8:6:7:7:6:7:3:	8:3:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3,6]-8:C[3x3,6]-6:C[4x3,6]-7:C[4x3,6]-7:C[4x3,6]-6:C[3x3,6]-7:C[6a]-3:	C[5x3,6]-8:H[3,3]-3:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	C[6x3](C[5x3,6]C[3x3,6]C[4x3,6]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]H[3,3]HH)(C[4x3,6]C[3x3,6]C[4x3,6]H[3]2HH)2(C[4x3,6]C[3x3,6]C[5x3,6]H[3]2H)(C[3x3,6]C[4x3,6]2H[3]H3)(C[6a]C[6a]2)	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(H[3,3]C[3x3,6]C[5x3,6])	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	C[6x3](C[5x3,6]C[3x3,6]C[4x3,6]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]H[3,3]HH)(C[4x3,6]C[3x3,6]C[4x3,6]H[3]2HH)2(C[4x3,6]C[3x3,6]C[5x3,6]H[3]2H)(C[3x3,6]C[4x3,6]2H[3]H3)(C[6a]C[6a]2){2|C<3>,2|H<1>}	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(H[3,3]C[3x3,6]C[5x3,6])	112.5040	0.000	1	112.5040	0.000	1	112.5040	0.000	1	112.5040	0.000	1	103.6132	158.094	2	120.3257	679.449	6
114	238	968	0:SPD8_SP-NON_SPD7	C[5x3,6]	C[6x3]	H[3]	6:7:6:3:2:2:1:1:	8:6:7:7:6:7:3:	8:6:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3,6]-8:C[3x3,6]-6:C[4x3,6]-7:C[4x3,6]-7:C[4x3,6]-6:C[3x3,6]-7:C[6a]-3:	C[5x3,6]-8:C[4x3,6]-6:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	C[6x3](C[5x3,6]C[3x3,6]C[4x3,6]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]H[3,3]HH)(C[4x3,6]C[3x3,6]C[4x3,6]H[3]2HH)2(C[4x3,6]C[3x3,6]C[5x3,6]H[3]2H)(C[3x3,6]C[4x3,6]2H[3]H3)(C[6a]C[6a]2)	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(C[4x3,6]C[3x3,6]C[5x3,6]C[6x3]H[3]H)	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	C[6x3](C[5x3,6]C[3x3,6]C[4x3,6]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]H[3,3]HH)(C[4x3,6]C[3x3,6]C[4x3,6]H[3]2HH)2(C[4x3,6]C[3x3,6]C[5x3,6]H[3]2H)(C[3x3,6]C[4x3,6]2H[3]H3)(C[6a]C[6a]2){2|C<3>,2|H<1>}	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(C[4x3,6]C[3x3,6]C[5x3,6]C[6x3]H[3]H)	94.7223	0.000	1	94.7223	0.000	1	94.7223	0.000	1	94.7223	0.000	1	103.6132	158.094	2	120.3257	679.449	6
114	238	968	0:SPD8_SP-NON_SPD7	C[5x3]	C[4x3,4,4]	H[3]	7:7:5:3:2:2:1:1:	7:8:7:7:5:4:3:	8:3:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[3,3,3x4]-7:C[5x3]-8:C[4x3]-7:C[4x3]-7:C[3x3]-5:C[3x4]-4:C[6a]-3:	C[5x3]-8:H[3,3]-3:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	C[4x3,4,4](C[3,3,3x4]H[3,4,4]C[4x3]H[4,4]H[3]HH)(C[5x3]C[3x3]C[4x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3]H[3]2HH)(C[4x3]C[4x3]C[5x3]H[3]2HH)(C[3x3]C[5x3]H[3,3]H[3]H)(C[3x4]H[3,4,4]H[4,4]H)(C[6a]C[6a]2)	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(H[3,3]C[3x3]C[5x3])	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	C[4x3,4,4](C[3,3,3x4]H[3,4,4]C[4x3]H[4,4]H[3]HH)(C[5x3]C[3x3]C[4x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3]H[3]2HH)(C[4x3]C[4x3]C[5x3]H[3]2HH)(C[3x3]C[5x3]H[3,3]H[3]H)(C[3x4]H[3,4,4]H[4,4]H)(C[6a]C[6a]2){2|C<3>,2|H<1>}	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(H[3,3]C[3x3]C[5x3])	109.5140	0.000	1	109.5140	0.000	1	109.5140	0.000	1	109.5140	0.000	1	106.9595	13.051	2	120.3257	679.449	6
114	238	968	0:SPD8_SP-NON_SPD7	C[5x3]	C[4x3,4,4]	H[3]	7:7:5:3:2:2:1:1:	7:8:7:7:5:4:3:	8:5:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[3,3,3x4]-7:C[5x3]-8:C[4x3]-7:C[4x3]-7:C[3x3]-5:C[3x4]-4:C[6a]-3:	C[5x3]-8:C[3x3]-5:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	C[4x3,4,4](C[3,3,3x4]H[3,4,4]C[4x3]H[4,4]H[3]HH)(C[5x3]C[3x3]C[4x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3]H[3]2HH)(C[4x3]C[4x3]C[5x3]H[3]2HH)(C[3x3]C[5x3]H[3,3]H[3]H)(C[3x4]H[3,4,4]H[4,4]H)(C[6a]C[6a]2)	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(C[3x3]C[4x3,4,4]C[5x3]H[3,3]H)	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	C[4x3,4,4](C[3,3,3x4]H[3,4,4]C[4x3]H[4,4]H[3]HH)(C[5x3]C[3x3]C[4x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3]H[3]2HH)(C[4x3]C[4x3]C[5x3]H[3]2HH)(C[3x3]C[5x3]H[3,3]H[3]H)(C[3x4]H[3,4,4]H[4,4]H)(C[6a]C[6a]2){2|C<3>,2|H<1>}	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(C[3x3]C[4x3,4,4]C[5x3]H[3,3]H)	104.4050	0.000	1	104.4050	0.000	1	104.4050	0.000	1	104.4050	0.000	1	106.9595	13.051	2	120.3257	679.449	6
114	238	968	0:SPD8_SP-NON_SPD7	C[5x3]	C[4x3]	H[3]	7:7:5:3:2:2:1:1:	7:8:7:2:2:1:1:	8:3:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[4x3,4,4]-7:C[5x3]-8:C[4x3]-7:H[3]-2:H[3]-2:H-1:H-1:	C[5x3]-8:H[3,3]-3:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	C[4x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[3x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3,4,4]H[3]2HH)(H[3]C[4x3])2(H)2	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(H[3,3]C[3x3]C[5x3])	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	C[4x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[3x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3,4,4]H[3]2HH)(H[3]C[4x3])2(H)2{1|H<3>,2|C<3>,2|H<2>,4|H<1>}	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(H[3,3]C[3x3]C[5x3])	166.2270	0.000	1	166.2270	0.000	1	166.2270	0.000	1	166.2270	0.000	1	150.4045	500.703	2	120.3257	679.449	6
114	238	968	0:SPD8_SP-NON_SPD7	C[5x3]	C[4x3]	H[3]	7:7:5:3:2:2:1:1:	7:8:7:2:2:1:1:	8:5:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[4x3,4,4]-7:C[5x3]-8:C[4x3]-7:H[3]-2:H[3]-2:H-1:H-1:	C[5x3]-8:C[3x3]-5:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	C[4x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[3x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3,4,4]H[3]2HH)(H[3]C[4x3])2(H)2	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(C[3x3]C[4x3,4,4]C[5x3]H[3,3]H)	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	C[4x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[3x3]H[3,3]H[3]2HH)(C[4x3]C[3,3,3x4]C[4x3,4,4]H[3]2HH)(H[3]C[4x3])2(H)2{1|H<3>,2|C<3>,2|H<2>,4|H<1>}	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(C[3x3]C[4x3,4,4]C[5x3]H[3,3]H)	134.5820	0.000	1	134.5820	0.000	1	134.5820	0.000	1	134.5820	0.000	1	150.4045	500.703	2	120.3257	679.449	6
114	362	362	3:SPD8_SPD6_SPD6	C[3,3]	C[3,3]	C[3,3]	6:6:5:5:1:1:1:1:	5:8:2:4:1:1:	5:8:2:4:1:1:	C[3,3]-6:C[3,3]-6:C[3,3]-5:C[3,3]-5:H-1:H-1:H-1:H-1:	C[3,3]-5:C[3,3]-8:H[3]-2:C-4:H-1:H-1:	C[3,3]-5:C[3,3]-8:H[3]-2:C-4:H-1:H-1:	C[3,3](C[3,3]C[3,3]H[3]CHH)2(C[3,3]C[3,3]H[3]HH)2(H)4	C[3,3](C[3,3]C[3,3]H[3]HH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(CCHH)(H)2	C[3,3](C[3,3]C[3,3]H[3]HH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(CCHH)(H)2	C[3,3](C[3,3]C[3,3]H[3]CHH)2(C[3,3]C[3,3]H[3]HH)2(H)4	C[3,3](C[3,3]C[3,3]H[3]HH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(CCHH)(H)2{1|C<4>,1|H<2>,4|H<1>}	C[3,3](C[3,3]C[3,3]H[3]HH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(CCHH)(H)2{1|C<4>,1|H<2>,4|H<1>}	180.0000	0.000	1	180.0000	0.000	1	180.0000	0.000	1	180.0000	0.000	1	180.0000	0.000	1	180.0000	0.000	1
114	362	362	6:SPD8_SPD6_SPD6	C[5x3,6]	C[4x3,6]	C[3x3,6]	6:7:6:3:2:2:1:1:	7:8:7:2:2:1:	7:8:7:3:1:1:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[6x3]-7:C[5x3,6]-8:C[3x3,6]-7:H[3]-2:H[3]-2:H-1:	C[6x3]-7:C[5x3,6]-8:C[4x3,6]-7:H[3,3]-3:H-1:H-1:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	C[4x3,6](C[6x3]C[3x3,6]2C[4x3,6]2C[5x3,6]C[6a])(C[5x3,6]C[3x3,6]C[6x3]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[6x3]H[3]H3)(H[3]C[3x3,6])(H[3]C[5x3,6])(H)	C[3x3,6](C[6x3]C[3x3,6]C[4x3,6]3C[5x3,6]C[6a])(C[5x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2HH)(C[4x3,6]C[4x3,6]C[6x3]H[3]2HH)(H[3,3]C[5x3,6]H[3])(H)2	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	C[4x3,6](C[6x3]C[3x3,6]2C[4x3,6]2C[5x3,6]C[6a])(C[5x3,6]C[3x3,6]C[6x3]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[6x3]H[3]H3)(H[3]C[3x3,6])(H[3]C[5x3,6])(H){2|C<3>,2|H<2>,6|H<1>}	C[3x3,6](C[6x3]C[3x3,6]C[4x3,6]3C[5x3,6]C[6a])(C[5x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2HH)(C[4x3,6]C[4x3,6]C[6x3]H[3]2HH)(H[3,3]C[5x3,6]H[3])(H)2{1|H<2>,2|C<3>,6|H<1>}	109.8040	0.000	1	109.8040	0.000	1	109.8040	0.000	1	109.8040	0.000	1	109.8040	0.000	1	109.8040	0.000	1
114	362	398	0:SPD8_SP-NON_SPD6	C[5x3,6]	C[3x3,6]	H[3,3]	6:7:6:3:2:2:1:1:	7:8:7:3:1:1:	8:6:2:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[6x3]-7:C[5x3,6]-8:C[4x3,6]-7:H[3,3]-3:H-1:H-1:	C[5x3,6]-8:C[3x3,6]-6:H[3]-2:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	C[3x3,6](C[6x3]C[3x3,6]C[4x3,6]3C[5x3,6]C[6a])(C[5x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2HH)(C[4x3,6]C[4x3,6]C[6x3]H[3]2HH)(H[3,3]C[5x3,6]H[3])(H)2	H[3,3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]C[6x3]HH)(H[3]C[5x3,6])	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	C[3x3,6](C[6x3]C[3x3,6]C[4x3,6]3C[5x3,6]C[6a])(C[5x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2HH)(C[4x3,6]C[4x3,6]C[6x3]H[3]2HH)(H[3,3]C[5x3,6]H[3])(H)2{1|H<2>,2|C<3>,6|H<1>}	H[3,3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]C[6x3]HH)(H[3]C[5x3,6])	46.0990	0.000	1	46.0990	0.000	1	46.0990	0.000	1	46.0990	0.000	1	46.0990	0.000	1	95.8175	4943.858	2
114	362	398	0:SPD8_SP-NON_SPD6	C[5x3,6]	C[4x3,6]	H[3,3]	6:7:6:3:2:2:1:1:	7:8:7:2:2:1:	8:6:2:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[6x3]-7:C[5x3,6]-8:C[3x3,6]-7:H[3]-2:H[3]-2:H-1:	C[5x3,6]-8:C[3x3,6]-6:H[3]-2:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	C[4x3,6](C[6x3]C[3x3,6]2C[4x3,6]2C[5x3,6]C[6a])(C[5x3,6]C[3x3,6]C[6x3]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[6x3]H[3]H3)(H[3]C[3x3,6])(H[3]C[5x3,6])(H)	H[3,3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]C[6x3]HH)(H[3]C[5x3,6])	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	C[4x3,6](C[6x3]C[3x3,6]2C[4x3,6]2C[5x3,6]C[6a])(C[5x3,6]C[3x3,6]C[6x3]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[6x3]H[3]H3)(H[3]C[3x3,6])(H[3]C[5x3,6])(H){2|C<3>,2|H<2>,6|H<1>}	H[3,3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]C[6x3]HH)(H[3]C[5x3,6])	145.5360	0.000	1	145.5360	0.000	1	145.5360	0.000	1	145.5360	0.000	1	145.5360	0.000	1	95.8175	4943.858	2
114	362	778	3:SPD8_SPD5_SPD6	C[3,3]	C[3,3]	C[3,3]	6:6:5:5:1:1:1:1:	5:8:2:4:1:1:	6:8:2:1:1:	C[3,3]-6:C[3,3]-6:C[3,3]-5:C[3,3]-5:H-1:H-1:H-1:H-1:	C[3,3]-5:C[3,3]-8:H[3]-2:C-4:H-1:H-1:	C[3,3]-6:C[3,3]-8:H[3]-2:H-1:H-1:	C[3,3](C[3,3]C[3,3]H[3]CHH)2(C[3,3]C[3,3]H[3]HH)2(H)4	C[3,3](C[3,3]C[3,3]H[3]HH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(CCHH)(H)2	C[3,3](C[3,3]C[3,3]H[3]CHH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(H)2	C[3,3](C[3,3]C[3,3]H[3]CHH)2(C[3,3]C[3,3]H[3]HH)2(H)4	C[3,3](C[3,3]C[3,3]H[3]HH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(CCHH)(H)2{1|C<4>,1|H<2>,4|H<1>}	C[3,3](C[3,3]C[3,3]H[3]CHH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(H)2{1|C<4>,1|H<2>,4|H<1>}	90.0001	34.384	2	90.0001	1182.229	2	90.0001	1182.229	2	90.0001	1182.229	2	90.0001	1182.229	2	90.0001	1182.229	2
114	362	951	0:SPD8_SP-NON_SPD6	C[3,3]	C[3,3]	H	6:6:5:5:1:1:1:1:	5:8:2:4:1:1:	8:	C[3,3]-6:C[3,3]-6:C[3,3]-5:C[3,3]-5:H-1:H-1:H-1:H-1:	C[3,3]-5:C[3,3]-8:H[3]-2:C-4:H-1:H-1:	C[3,3]-8:	C[3,3](C[3,3]C[3,3]H[3]CHH)2(C[3,3]C[3,3]H[3]HH)2(H)4	C[3,3](C[3,3]C[3,3]H[3]HH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(CCHH)(H)2	H(C[3,3]C[3,3]4H3)	C[3,3](C[3,3]C[3,3]H[3]CHH)2(C[3,3]C[3,3]H[3]HH)2(H)4	C[3,3](C[3,3]C[3,3]H[3]HH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(CCHH)(H)2{1|C<4>,1|H<2>,4|H<1>}	H(C[3,3]C[3,3]4H3)	90.0001	21.537	4	90.0001	463.859	4	90.0001	463.859	4	90.0001	463.859	4	90.0001	463.859	4	97.3729	807.567	8
114	362	951	0:SPD8_SP-NON_SPD6	C[5x3,6]	C[3x3,6]	H	6:7:6:3:2:2:1:1:	7:8:7:3:1:1:	8:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[6x3]-7:C[5x3,6]-8:C[4x3,6]-7:H[3,3]-3:H-1:H-1:	C[5x3,6]-8:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	C[3x3,6](C[6x3]C[3x3,6]C[4x3,6]3C[5x3,6]C[6a])(C[5x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2HH)(C[4x3,6]C[4x3,6]C[6x3]H[3]2HH)(H[3,3]C[5x3,6]H[3])(H)2	H(C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2H)	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	C[3x3,6](C[6x3]C[3x3,6]C[4x3,6]3C[5x3,6]C[6a])(C[5x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2HH)(C[4x3,6]C[4x3,6]C[6x3]H[3]2HH)(H[3,3]C[5x3,6]H[3])(H)2{1|H<2>,2|C<3>,6|H<1>}	H(C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2H)	126.6150	39.366	2	126.6150	1549.686	2	126.6150	1549.686	2	126.6150	1549.686	2	126.6150	1549.686	2	97.3729	807.567	8
114	362	951	0:SPD8_SP-NON_SPD6	C[5x3,6]	C[4x3,6]	H	6:7:6:3:2:2:1:1:	7:8:7:2:2:1:	8:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[6x3]-7:C[5x3,6]-8:C[3x3,6]-7:H[3]-2:H[3]-2:H-1:	C[5x3,6]-8:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	C[4x3,6](C[6x3]C[3x3,6]2C[4x3,6]2C[5x3,6]C[6a])(C[5x3,6]C[3x3,6]C[6x3]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[6x3]H[3]H3)(H[3]C[3x3,6])(H[3]C[5x3,6])(H)	H(C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2H)	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	C[4x3,6](C[6x3]C[3x3,6]2C[4x3,6]2C[5x3,6]C[6a])(C[5x3,6]C[3x3,6]C[6x3]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[6x3]H[3]H3)(H[3]C[3x3,6])(H[3]C[5x3,6])(H){2|C<3>,2|H<2>,6|H<1>}	H(C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2H)	82.8765	19.073	2	82.8765	363.782	2	82.8765	363.782	2	82.8765	363.782	2	82.8765	363.782	2	97.3729	807.567	8
114	362	968	0:SPD8_SP-NON_SPD6	C[5x3,6]	C[3x3,6]	H[3]	6:7:6:3:2:2:1:1:	7:8:7:3:1:1:	8:3:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[6x3]-7:C[5x3,6]-8:C[4x3,6]-7:H[3,3]-3:H-1:H-1:	C[5x3,6]-8:H[3,3]-3:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	C[3x3,6](C[6x3]C[3x3,6]C[4x3,6]3C[5x3,6]C[6a])(C[5x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2HH)(C[4x3,6]C[4x3,6]C[6x3]H[3]2HH)(H[3,3]C[5x3,6]H[3])(H)2	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(H[3,3]C[3x3,6]C[5x3,6])	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	C[3x3,6](C[6x3]C[3x3,6]C[4x3,6]3C[5x3,6]C[6a])(C[5x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2HH)(C[4x3,6]C[4x3,6]C[6x3]H[3]2HH)(H[3,3]C[5x3,6]H[3])(H)2{1|H<2>,2|C<3>,6|H<1>}	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(H[3,3]C[3x3,6]C[5x3,6])	71.9057	0.000	1	71.9057	0.000	1	71.9057	0.000	1	71.9057	0.000	1	109.4233	2815.148	2	105.9926	2744.706	4
114	362	968	0:SPD8_SP-NON_SPD6	C[5x3,6]	C[3x3,6]	H[3]	6:7:6:3:2:2:1:1:	7:8:7:3:1:1:	8:6:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[6x3]-7:C[5x3,6]-8:C[4x3,6]-7:H[3,3]-3:H-1:H-1:	C[5x3,6]-8:C[4x3,6]-6:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	C[3x3,6](C[6x3]C[3x3,6]C[4x3,6]3C[5x3,6]C[6a])(C[5x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2HH)(C[4x3,6]C[4x3,6]C[6x3]H[3]2HH)(H[3,3]C[5x3,6]H[3])(H)2	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(C[4x3,6]C[3x3,6]C[5x3,6]C[6x3]H[3]H)	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	C[3x3,6](C[6x3]C[3x3,6]C[4x3,6]3C[5x3,6]C[6a])(C[5x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2HH)(C[4x3,6]C[4x3,6]C[6x3]H[3]2HH)(H[3,3]C[5x3,6]H[3])(H)2{1|H<2>,2|C<3>,6|H<1>}	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(C[4x3,6]C[3x3,6]C[5x3,6]C[6x3]H[3]H)	146.9410	0.000	1	146.9410	0.000	1	146.9410	0.000	1	146.9410	0.000	1	109.4233	2815.148	2	105.9926	2744.706	4
114	362	968	0:SPD8_SP-NON_SPD6	C[5x3,6]	C[4x3,6]	H[3]	6:7:6:3:2:2:1:1:	7:8:7:2:2:1:	8:3:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[6x3]-7:C[5x3,6]-8:C[3x3,6]-7:H[3]-2:H[3]-2:H-1:	C[5x3,6]-8:H[3,3]-3:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	C[4x3,6](C[6x3]C[3x3,6]2C[4x3,6]2C[5x3,6]C[6a])(C[5x3,6]C[3x3,6]C[6x3]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[6x3]H[3]H3)(H[3]C[3x3,6])(H[3]C[5x3,6])(H)	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(H[3,3]C[3x3,6]C[5x3,6])	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	C[4x3,6](C[6x3]C[3x3,6]2C[4x3,6]2C[5x3,6]C[6a])(C[5x3,6]C[3x3,6]C[6x3]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[6x3]H[3]H3)(H[3]C[3x3,6])(H[3]C[5x3,6])(H){2|C<3>,2|H<2>,6|H<1>}	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(H[3,3]C[3x3,6]C[5x3,6])	154.3880	0.000	1	154.3880	0.000	1	154.3880	0.000	1	154.3880	0.000	1	102.5619	5371.889	2	105.9926	2744.706	4
114	362	968	0:SPD8_SP-NON_SPD6	C[5x3,6]	C[4x3,6]	H[3]	6:7:6:3:2:2:1:1:	7:8:7:2:2:1:	8:6:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[6x3]-7:C[5x3,6]-8:C[3x3,6]-7:H[3]-2:H[3]-2:H-1:	C[5x3,6]-8:C[4x3,6]-6:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	C[4x3,6](C[6x3]C[3x3,6]2C[4x3,6]2C[5x3,6]C[6a])(C[5x3,6]C[3x3,6]C[6x3]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[6x3]H[3]H3)(H[3]C[3x3,6])(H[3]C[5x3,6])(H)	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(C[4x3,6]C[3x3,6]C[5x3,6]C[6x3]H[3]H)	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	C[4x3,6](C[6x3]C[3x3,6]2C[4x3,6]2C[5x3,6]C[6a])(C[5x3,6]C[3x3,6]C[6x3]H[3,3]H[3]2HH)(C[3x3,6]C[4x3,6]C[6x3]H[3]H3)(H[3]C[3x3,6])(H[3]C[5x3,6])(H){2|C<3>,2|H<2>,6|H<1>}	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(C[4x3,6]C[3x3,6]C[5x3,6]C[6x3]H[3]H)	50.7358	0.000	1	50.7358	0.000	1	50.7358	0.000	1	50.7358	0.000	1	102.5619	5371.889	2	105.9926	2744.706	4
114	398	778	0:SPD8_SP-NON_SPD5	C[5x3]	H[3,3]	C[3x3]	7:7:5:3:2:2:1:1:	8:5:2:	7:8:3:2:1:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3]-8:C[3x3]-5:H[3]-2:	C[4x3,4,4]-7:C[5x3]-8:H[3,3]-3:H[3]-2:H-1:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	H[3,3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]C[5x3]H[3]H)(H[3]C[5x3])	C[3x3](C[4x3,4,4]C[3,3,3x4]C[3x4]C[4x3]2C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[4x3]H[3,3]H[3]2HH)(H[3,3]C[5x3]H[3])(H[3]C[5x3])(H)	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	H[3,3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]C[5x3]H[3]H)(H[3]C[5x3])	C[3x3](C[4x3,4,4]C[3,3,3x4]C[3x4]C[4x3]2C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[4x3]H[3,3]H[3]2HH)(H[3,3]C[5x3]H[3])(H[3]C[5x3])(H){1|H<3>,2|C<3>,4|H<2>,7|H<1>}	51.3777	0.000	1	51.3777	0.000	1	51.3777	0.000	1	51.3777	0.000	1	51.3777	0.000	1	51.3777	0.000	1
114	398	951	0:SPD8_SP-NON_SP-NON	C[5x3,6]	H[3,3]	H	6:7:6:3:2:2:1:1:	8:6:2:	8:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3,6]-8:C[3x3,6]-6:H[3]-2:	C[5x3,6]-8:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	H[3,3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]C[6x3]HH)(H[3]C[5x3,6])	H(C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2H)	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	H[3,3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]C[6x3]HH)(H[3]C[5x3,6])	H(C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2H)	115.1860	7.187	2	115.1860	51.653	2	115.1860	51.653	2	115.1860	51.653	2	115.1860	51.653	2	112.6962	437.947	4
114	398	951	0:SPD8_SP-NON_SP-NON	C[5x3]	H[3,3]	H	7:7:5:3:2:2:1:1:	8:5:2:	8:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3]-8:C[3x3]-5:H[3]-2:	C[5x3]-8:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	H[3,3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]C[5x3]H[3]H)(H[3]C[5x3])	H(C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]2H)	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	H[3,3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]C[5x3]H[3]H)(H[3]C[5x3])	H(C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]2H)	110.2064	35.177	2	110.2064	1237.392	2	110.2064	1237.392	2	110.2064	1237.392	2	110.2064	1237.392	2	112.6962	437.947	4
114	398	968	0:SPD8_SP-NON_SP-NON	C[5x3,6]	H[3,3]	H[3]	6:7:6:3:2:2:1:1:	8:6:2:	8:3:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3,6]-8:C[3x3,6]-6:H[3]-2:	C[5x3,6]-8:H[3,3]-3:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	H[3,3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]C[6x3]HH)(H[3]C[5x3,6])	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(H[3,3]C[3x3,6]C[5x3,6])	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	H[3,3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]C[6x3]HH)(H[3]C[5x3,6])	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(H[3,3]C[3x3,6]C[5x3,6])	25.8948	0.000	1	25.8948	0.000	1	25.8948	0.000	1	25.8948	0.000	1	79.0294	5646.571	2	67.6128	2545.981	4
114	398	968	0:SPD8_SP-NON_SP-NON	C[5x3,6]	H[3,3]	H[3]	6:7:6:3:2:2:1:1:	8:6:2:	8:6:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3,6]-8:C[3x3,6]-6:H[3]-2:	C[5x3,6]-8:C[4x3,6]-6:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	H[3,3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]C[6x3]HH)(H[3]C[5x3,6])	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(C[4x3,6]C[3x3,6]C[5x3,6]C[6x3]H[3]H)	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	H[3,3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3]2HH)(C[3x3,6]C[4x3,6]C[5x3,6]C[6x3]HH)(H[3]C[5x3,6])	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(C[4x3,6]C[3x3,6]C[5x3,6]C[6x3]H[3]H)	132.1640	0.000	1	132.1640	0.000	1	132.1640	0.000	1	132.1640	0.000	1	79.0294	5646.571	2	67.6128	2545.981	4
114	398	968	0:SPD8_SP-NON_SP-NON	C[5x3]	H[3,3]	H[3]	7:7:5:3:2:2:1:1:	8:5:2:	8:3:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3]-8:C[3x3]-5:H[3]-2:	C[5x3]-8:H[3,3]-3:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	H[3,3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]C[5x3]H[3]H)(H[3]C[5x3])	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(H[3,3]C[3x3]C[5x3])	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	H[3,3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]C[5x3]H[3]H)(H[3]C[5x3])	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(H[3,3]C[3x3]C[5x3])	29.0851	0.000	1	29.0851	0.000	1	29.0851	0.000	1	29.0851	0.000	1	56.1961	1470.013	2	67.6128	2545.981	4
114	398	968	0:SPD8_SP-NON_SP-NON	C[5x3]	H[3,3]	H[3]	7:7:5:3:2:2:1:1:	8:5:2:	8:5:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3]-8:C[3x3]-5:H[3]-2:	C[5x3]-8:C[3x3]-5:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	H[3,3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]C[5x3]H[3]H)(H[3]C[5x3])	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(C[3x3]C[4x3,4,4]C[5x3]H[3,3]H)	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	H[3,3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]C[5x3]H[3]H)(H[3]C[5x3])	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(C[3x3]C[4x3,4,4]C[5x3]H[3,3]H)	83.3071	0.000	1	83.3071	0.000	1	83.3071	0.000	1	83.3071	0.000	1	56.1961	1470.013	2	67.6128	2545.981	4
114	778	778	3:SPD8_SPD5_SPD5	C[3,3]	C[3,3]	C[3,3]	6:6:5:5:1:1:1:1:	6:8:2:1:1:	6:8:2:1:1:	C[3,3]-6:C[3,3]-6:C[3,3]-5:C[3,3]-5:H-1:H-1:H-1:H-1:	C[3,3]-6:C[3,3]-8:H[3]-2:H-1:H-1:	C[3,3]-6:C[3,3]-8:H[3]-2:H-1:H-1:	C[3,3](C[3,3]C[3,3]H[3]CHH)2(C[3,3]C[3,3]H[3]HH)2(H)4	C[3,3](C[3,3]C[3,3]H[3]CHH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(H)2	C[3,3](C[3,3]C[3,3]H[3]CHH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(H)2	C[3,3](C[3,3]C[3,3]H[3]CHH)2(C[3,3]C[3,3]H[3]HH)2(H)4	C[3,3](C[3,3]C[3,3]H[3]CHH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(H)2{1|C<4>,1|H<2>,4|H<1>}	C[3,3](C[3,3]C[3,3]H[3]CHH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(H)2{1|C<4>,1|H<2>,4|H<1>}	180.0000	0.000	1	180.0000	0.000	1	180.0000	0.000	1	180.0000	0.000	1	180.0000	0.000	1	180.0000	0.000	1
114	778	951	0:SPD8_SP-NON_SPD5	C[3,3]	C[3,3]	H	6:6:5:5:1:1:1:1:	6:8:2:1:1:	8:	C[3,3]-6:C[3,3]-6:C[3,3]-5:C[3,3]-5:H-1:H-1:H-1:H-1:	C[3,3]-6:C[3,3]-8:H[3]-2:H-1:H-1:	C[3,3]-8:	C[3,3](C[3,3]C[3,3]H[3]CHH)2(C[3,3]C[3,3]H[3]HH)2(H)4	C[3,3](C[3,3]C[3,3]H[3]CHH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(H)2	H(C[3,3]C[3,3]4H3)	C[3,3](C[3,3]C[3,3]H[3]CHH)2(C[3,3]C[3,3]H[3]HH)2(H)4	C[3,3](C[3,3]C[3,3]H[3]CHH)(C[3,3]C[3,3]3H4)(H[3]C[3,3])(H)2{1|C<4>,1|H<2>,4|H<1>}	H(C[3,3]C[3,3]4H3)	89.9999	21.605	4	89.9999	466.756	4	89.9999	466.756	4	89.9999	466.756	4	89.9999	466.756	4	100.8543	626.580	6
114	778	951	0:SPD8_SP-NON_SPD5	C[5x3]	C[3x3]	H	7:7:5:3:2:2:1:1:	7:8:3:2:1:	8:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[4x3,4,4]-7:C[5x3]-8:H[3,3]-3:H[3]-2:H-1:	C[5x3]-8:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	C[3x3](C[4x3,4,4]C[3,3,3x4]C[3x4]C[4x3]2C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[4x3]H[3,3]H[3]2HH)(H[3,3]C[5x3]H[3])(H[3]C[5x3])(H)	H(C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]2H)	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	C[3x3](C[4x3,4,4]C[3,3,3x4]C[3x4]C[4x3]2C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[4x3]H[3,3]H[3]2HH)(H[3,3]C[5x3]H[3])(H[3]C[5x3])(H){1|H<3>,2|C<3>,4|H<2>,7|H<1>}	H(C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]2H)	122.5630	17.856	2	122.5630	318.832	2	122.5630	318.832	2	122.5630	318.832	2	122.5630	318.832	2	100.8543	626.580	6
114	778	968	0:SPD8_SP-NON_SPD5	C[5x3]	C[3x3]	H[3]	7:7:5:3:2:2:1:1:	7:8:3:2:1:	8:3:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[4x3,4,4]-7:C[5x3]-8:H[3,3]-3:H[3]-2:H-1:	C[5x3]-8:H[3,3]-3:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	C[3x3](C[4x3,4,4]C[3,3,3x4]C[3x4]C[4x3]2C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[4x3]H[3,3]H[3]2HH)(H[3,3]C[5x3]H[3])(H[3]C[5x3])(H)	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(H[3,3]C[3x3]C[5x3])	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	C[3x3](C[4x3,4,4]C[3,3,3x4]C[3x4]C[4x3]2C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[4x3]H[3,3]H[3]2HH)(H[3,3]C[5x3]H[3])(H[3]C[5x3])(H){1|H<3>,2|C<3>,4|H<2>,7|H<1>}	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(H[3,3]C[3x3]C[5x3])	35.8942	0.000	1	35.8942	0.000	1	35.8942	0.000	1	35.8942	0.000	1	43.5999	118.756	2	43.5999	118.756	2
114	778	968	0:SPD8_SP-NON_SPD5	C[5x3]	C[3x3]	H[3]	7:7:5:3:2:2:1:1:	7:8:3:2:1:	8:5:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[4x3,4,4]-7:C[5x3]-8:H[3,3]-3:H[3]-2:H-1:	C[5x3]-8:C[3x3]-5:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	C[3x3](C[4x3,4,4]C[3,3,3x4]C[3x4]C[4x3]2C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[4x3]H[3,3]H[3]2HH)(H[3,3]C[5x3]H[3])(H[3]C[5x3])(H)	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(C[3x3]C[4x3,4,4]C[5x3]H[3,3]H)	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	C[3x3](C[4x3,4,4]C[3,3,3x4]C[3x4]C[4x3]2C[5x3]C[6a])(C[5x3]C[4x3,4,4]C[4x3]H[3,3]H[3]2HH)(H[3,3]C[5x3]H[3])(H[3]C[5x3])(H){1|H<3>,2|C<3>,4|H<2>,7|H<1>}	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(C[3x3]C[4x3,4,4]C[5x3]H[3,3]H)	51.3056	0.000	1	51.3056	0.000	1	51.3056	0.000	1	51.3056	0.000	1	43.5999	118.756	2	43.5999	118.756	2
114	863	863	0:SPD8_SP2_SP2	C[3,3]	O	O	2:2:2:2:1:1:1:1:	8:	8:	O[3]-2:O[3]-2:O[3]-2:O[3]-2:O-1:O-1:O-1:O-1:	C[3,3]-8:	C[3,3]-8:	C[3,3](O[3]O[3])4(O)4	O(C[3,3]O[3]4O3)	O(C[3,3]O[3]4O3)	C[3,3](O[3]O[3])4(O)4	O(C[3,3]O[3]4O3)	O(C[3,3]O[3]4O3)	120.0000	52.772	3	120.0000	2784.846	3	120.0000	2784.846	3	120.0000	2784.846	3	120.0000	2784.846	3	120.0000	2784.846	3
114	863	962	0:SPD8_SP2_SP3	C[3,3]	O	O[3]	2:2:2:2:1:1:1:1:	8:	8:2:	O[3]-2:O[3]-2:O[3]-2:O[3]-2:O-1:O-1:O-1:O-1:	C[3,3]-8:	C[3,3]-8:O[3]-2:	C[3,3](O[3]O[3])4(O)4	O(C[3,3]O[3]4O3)	O[3](C[3,3]O[3]3O4)(O[3]C[3,3])	C[3,3](O[3]O[3])4(O)4	O(C[3,3]O[3]4O3)	O[3](C[3,3]O[3]3O4)(O[3]C[3,3])	90.0000	22.309	4	90.0000	497.693	4	90.0000	497.693	4	90.0000	497.693	4	90.0000	497.693	4	90.0000	497.693	4
114	951	951	0:SPD8_SP-NON_SP-NON	C[5x3,6]	H	H	6:7:6:3:2:2:1:1:	8:	8:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3,6]-8:	C[5x3,6]-8:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	H(C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2H)	H(C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2H)	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	H(C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2H)	H(C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2H)	106.7220	0.000	1	106.7220	0.000	1	106.7220	0.000	1	106.7220	0.000	1	106.7220	0.000	1	108.0910	3.748	2
114	951	951	0:SPD8_SP-NON_SP-NON	C[5x3]	H	H	7:7:5:3:2:2:1:1:	8:	8:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3]-8:	C[5x3]-8:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	H(C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]2H)	H(C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]2H)	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	H(C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]2H)	H(C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]2H)	109.4600	0.000	1	109.4600	0.000	1	109.4600	0.000	1	109.4600	0.000	1	109.4600	0.000	1	108.0910	3.748	2
114	951	968	0:SPD8_SP-NON_SP-NON	C[5x3,6]	H	H[3]	6:7:6:3:2:2:1:1:	8:	8:3:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3,6]-8:	C[5x3,6]-8:H[3,3]-3:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	H(C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2H)	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(H[3,3]C[3x3,6]C[5x3,6])	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	H(C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2H)	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(H[3,3]C[3x3,6]C[5x3,6])	103.3126	7.715	2	103.3126	59.522	2	103.3126	59.522	2	103.3126	59.522	2	83.6406	1887.105	4	94.9952	1484.298	8
114	951	968	0:SPD8_SP-NON_SP-NON	C[5x3,6]	H	H[3]	6:7:6:3:2:2:1:1:	8:	8:6:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3,6]-8:	C[5x3,6]-8:C[4x3,6]-6:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	H(C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2H)	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(C[4x3,6]C[3x3,6]C[5x3,6]C[6x3]H[3]H)	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	H(C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]2H)	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(C[4x3,6]C[3x3,6]C[5x3,6]C[6x3]H[3]H)	63.9686	63.670	2	63.9686	4053.844	2	63.9686	4053.844	2	63.9686	4053.844	2	83.6406	1887.105	4	94.9952	1484.298	8
114	951	968	0:SPD8_SP-NON_SP-NON	C[5x3]	H	H[3]	7:7:5:3:2:2:1:1:	8:	8:3:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3]-8:	C[5x3]-8:H[3,3]-3:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	H(C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]2H)	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(H[3,3]C[3x3]C[5x3])	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	H(C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]2H)	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(H[3,3]C[3x3]C[5x3])	109.4715	0.032	2	109.4715	0.001	2	109.4715	0.001	2	109.4715	0.001	2	106.3497	1232.455	4	94.9952	1484.298	8
114	951	968	0:SPD8_SP-NON_SP-NON	C[5x3]	H	H[3]	7:7:5:3:2:2:1:1:	8:	8:5:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3]-8:	C[5x3]-8:C[3x3]-5:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	H(C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]2H)	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(C[3x3]C[4x3,4,4]C[5x3]H[3,3]H)	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	H(C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]2H)	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(C[3x3]C[4x3,4,4]C[5x3]H[3,3]H)	103.2280	60.485	2	103.2280	3658.383	2	103.2280	3658.383	2	103.2280	3658.383	2	106.3497	1232.455	4	94.9952	1484.298	8
114	962	962	3:SPD8_SP3_SP3	C[3,3]	O[3]	O[3]	2:2:2:2:1:1:1:1:	8:2:	8:2:	O[3]-2:O[3]-2:O[3]-2:O[3]-2:O-1:O-1:O-1:O-1:	C[3,3]-8:O[3]-2:	C[3,3]-8:O[3]-2:	C[3,3](O[3]O[3])4(O)4	O[3](C[3,3]O[3]3O4)(O[3]C[3,3])	O[3](C[3,3]O[3]3O4)(O[3]C[3,3])	C[3,3](O[3]O[3])4(O)4	O[3](C[3,3]O[3]3O4)(O[3]C[3,3])	O[3](C[3,3]O[3]3O4)(O[3]C[3,3])	119.9999	59.368	3	119.9999	3524.506	3	119.9999	3524.506	3	119.9999	3524.506	3	119.9999	3524.506	3	119.9999	3524.506	3
114	968	968	0:SPD8_SP-NON_SP-NON	C[5x3,6]	H[3]	H[3]	6:7:6:3:2:2:1:1:	8:6:	8:3:	C[3x3,6]-6:C[6x3]-7:C[4x3,6]-6:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3,6]-8:C[4x3,6]-6:	C[5x3,6]-8:H[3,3]-3:	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(C[4x3,6]C[3x3,6]C[5x3,6]C[6x3]H[3]H)	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(H[3,3]C[3x3,6]C[5x3,6])	C[5x3,6](C[3x3,6]C[4x3,6]C[6x3]H[3,3]HH)(C[6x3]C[3x3,6]2C[4x3,6]3C[6a])(C[4x3,6]C[3x3,6]C[6x3]H[3]2H)(H[3,3]C[3x3,6]H[3])(H[3]C[4x3,6])(H[3]H[3,3])(H)2{2|C<3>,2|H<2>,7|H<1>}	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(C[4x3,6]C[3x3,6]C[5x3,6]C[6x3]H[3]H)	H[3](C[5x3,6]C[3x3,6]C[4x3,6]C[6x3]H[3,3]H[3]HH)(H[3,3]C[3x3,6]C[5x3,6])	113.6640	0.000	1	113.6640	0.000	1	113.6640	0.000	1	113.6640	0.000	1	113.6640	0.000	1	83.9468	1766.218	2
114	968	968	0:SPD8_SP-NON_SP-NON	C[5x3]	H[3]	H[3]	7:7:5:3:2:2:1:1:	8:5:	8:3:	C[4x3,4,4]-7:C[4x3]-7:C[3x3]-5:H[3,3]-3:H[3]-2:H[3]-2:H-1:H-1:	C[5x3]-8:C[3x3]-5:	C[5x3]-8:H[3,3]-3:	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(C[3x3]C[4x3,4,4]C[5x3]H[3,3]H)	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(H[3,3]C[3x3]C[5x3])	C[5x3](C[4x3,4,4]C[3,3,3x4]C[3x3]C[3x4]C[4x3]2C[6a])(C[4x3]C[4x3,4,4]C[4x3]H[3]2HH)(C[3x3]C[4x3,4,4]H[3,3]H[3]H)(H[3,3]C[3x3]H[3])(H[3]C[3x3])(H[3]H[3,3])(H)2{1|H<3>,2|C<3>,2|H<2>,5|H<1>}	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(C[3x3]C[4x3,4,4]C[5x3]H[3,3]H)	H[3](C[5x3]C[4x3,4,4]C[3x3]C[4x3]H[3,3]H[3]HH)(H[3,3]C[3x3]C[5x3])	54.2297	0.000	1	54.2297	0.000	1	54.2297	0.000	1	54.2297	0.000	1	54.2297	0.000	1	83.9468	1766.218	2
118	26	986	3:SP-NON_SP1_SPD7	F[3]	C[3]	P[3]	7:2:	7:2:	2:2:1:1:1:1:1:	P[3]-7:C[3]-2:	P[3]-7:F[3]-2:	C[3]-2:F[3]-2:F-1:F-1:F-1:F-1:F-1:	F[3](P[3]C[3]F5)(C[3]P[3])	C[3](P[3]F[3]F5)(F[3]P[3])	P[3](C[3]F[3])(F[3]C[3])(F)5	F[3](P[3]C[3]F5)(C[3]P[3])	C[3](P[3]F[3]F5)(F[3]P[3])	P[3](C[3]F[3])(F[3]C[3])(F)5	76.1782	0.000	1	76.1782	0.000	1	76.1782	0.000	1	76.1782	0.000	1	76.1782	0.000	1	76.1782	0.000	1
118	118	238	3:SP-NON_SP-NON_SPD7	F[3]	F[3]	C[3x3]	7:2:	7:2:	4:3:2:2:2:2:1:	C[3x3]-7:F[3]-2:	C[3x3]-7:F[3]-2:	C[4]-4:F[3,3]-3:F[3]-2:F[3]-2:F[3]-2:F[3]-2:F-1:	F[3](C[3x3]F[3,3]C[4]F[3]3F)(F[3]C[3x3])	F[3](C[3x3]F[3,3]C[4]F[3]3F)(F[3]C[3x3])	C[3x3](C[4]C[4,5,6]N[4]C)(F[3,3]F[3]2)(F[3]F[3,3])2(F[3]F[3])2(F)	F[3](C[3x3]F[3,3]C[4]F[3]3F)(F[3]C[3x3]){1|N<3>,2|C<4>}	F[3](C[3x3]F[3,3]C[4]F[3]3F)(F[3]C[3x3]){1|N<3>,2|C<4>}	C[3x3](C[4]C[4,5,6]N[4]C)(F[3,3]F[3]2)(F[3]F[3,3])2(F[3]F[3])2(F){1|H<1>,1|N<2>,2|C<4>}	67.4313	10.469	2	67.4313	109.606	2	67.4313	109.606	2	67.4313	109.606	2	67.4313	109.606	2	67.7682	37.571	4
118	118	238	3:SP-NON_SP-NON_SPD7	F[3]	F[3]	C[4x3]	7:2:	7:2:	3:3:3:2:2:2:2:	C[4x3]-7:F[3]-2:	C[4x3]-7:F[3]-2:	F[3,3]-3:F[3,3]-3:C[6a]-3:F[3]-2:F[3]-2:F[3]-2:F[3]-2:	F[3](C[4x3]F[3,3]2C[6a]F[3]3)(F[3]C[4x3])	F[3](C[4x3]F[3,3]2C[6a]F[3]3)(F[3]C[4x3])	C[4x3](F[3,3]F[3,3]F[3])2(C[6a]C[6a]2)(F[3]F[3,3])2(F[3]F[3])2	F[3](C[4x3]F[3,3]2C[6a]F[3]3)(F[3]C[4x3]){2|C<3>}	F[3](C[4x3]F[3,3]2C[6a]F[3]3)(F[3]C[4x3]){2|C<3>}	C[4x3](F[3,3]F[3,3]F[3])2(C[6a]C[6a]2)(F[3]F[3,3])2(F[3]F[3])2{2|C<3>,2|H<1>}	68.1052	1.629	2	68.1052	2.653	2	68.1052	2.653	2	68.1052	2.653	2	68.1052	2.653	2	67.7682	37.571	4
118	238	912	3:SP-NON_SP-NON_SPD7	F[3]	C[3x3]	F[3,3]	7:3:	4:3:2:2:2:2:1:	7:2:2:	C[3x3]-7:F[3,3]-3:	C[4]-4:F[3,3]-3:F[3]-2:F[3]-2:F[3]-2:F[3]-2:F-1:	C[3x3]-7:F[3]-2:F[3]-2:	F[3](C[3x3]F[3,3]C[4]F[3]3F)(F[3,3]C[3x3]F[3])	C[3x3](C[4]C[4,5,6]N[4]C)(F[3,3]F[3]2)(F[3]F[3,3])2(F[3]F[3])2(F)	F[3,3](C[3x3]C[4]F[3]4F)(F[3]C[3x3])2	F[3](C[3x3]F[3,3]C[4]F[3]3F)(F[3,3]C[3x3]F[3]){1|N<3>,2|C<4>}	C[3x3](C[4]C[4,5,6]N[4]C)(F[3,3]F[3]2)(F[3]F[3,3])2(F[3]F[3])2(F){1|H<1>,1|N<2>,2|C<4>}	F[3,3](C[3x3]C[4]F[3]4F)(F[3]C[3x3])2{1|N<3>,2|C<4>}	60.0506	1.228	2	60.0506	1.508	2	60.0506	1.508	2	60.0506	1.508	2	60.0506	1.508	2	62.2965	7.236	4
118	238	912	3:SP-NON_SP-NON_SPD7	F[3]	C[4x3]	F[3,3]	7:3:	3:3:3:2:2:2:2:	7:3:2:	C[4x3]-7:F[3,3]-3:	F[3,3]-3:F[3,3]-3:C[6a]-3:F[3]-2:F[3]-2:F[3]-2:F[3]-2:	C[4x3]-7:F[3,3]-3:F[3]-2:	F[3](C[4x3]F[3,3]2C[6a]F[3]3)(F[3,3]C[4x3]F[3,3])	C[4x3](F[3,3]F[3,3]F[3])2(C[6a]C[6a]2)(F[3]F[3,3])2(F[3]F[3])2	F[3,3](C[4x3]F[3,3]C[6a]F[3]4)(F[3,3]C[4x3]F[3])(F[3]C[4x3])	F[3](C[4x3]F[3,3]2C[6a]F[3]3)(F[3,3]C[4x3]F[3,3]){2|C<3>}	C[4x3](F[3,3]F[3,3]F[3])2(C[6a]C[6a]2)(F[3]F[3,3])2(F[3]F[3])2{2|C<3>,2|H<1>}	F[3,3](C[4x3]F[3,3]C[6a]F[3]4)(F[3,3]C[4x3]F[3])(F[3]C[4x3]){2|C<3>}	64.5423	0.155	2	64.5423	0.024	2	64.5423	0.024	2	64.5423	0.024	2	64.5423	0.024	2	62.2965	7.236	4
126	74	74	4:SP3_SP3_SP3	S[4]	N[4]	N[4]	3:3:3:	3:3:4:	3:3:4:	C[6a]-3:N[4]-3:N[4]-3:	S[4]-3:Ge[4]-3:C-4:	S[4]-3:Ge[4]-3:C-4:	S[4](C[6a]C[6a]2)(N[4]Ge[4]C)2	N[4](S[4]C[6a]N[4])(Ge[4]N[4]Cl)(CC3)	N[4](S[4]C[6a]N[4])(Ge[4]N[4]Cl)(CC3)	S[4](C[6a]C[6a]2)(N[4]Ge[4]C)2{1|Cl<1>,2|C<3>,2|H<1>}	N[4](S[4]C[6a]N[4])(Ge[4]N[4]Cl)(CC3){1|C<4>,2|C<3>}	N[4](S[4]C[6a]N[4])(Ge[4]N[4]Cl)(CC3){1|C<4>,2|C<3>}	90.4582	0.000	1	90.4582	0.000	1	90.4582	0.000	1	90.4582	0.000	1	89.7440	0.752	4	89.7440	0.752	4
126	74	74	4:SP3_SP3_SP3	S[4]	N[4]	N[4]	3:3:3:	3:4:4:	3:4:4:	C[6a]-3:N[4]-3:N[4]-3:	S[4]-3:Ge[4]-4:C-4:	S[4]-3:Ge[4]-4:C-4:	S[4](C[6a]C[6a]2)(N[4]Ge[4]C)2	N[4](S[4]C[6a]N[4])(Ge[4]N[4]ClS)(CC3)	N[4](S[4]C[6a]N[4])(Ge[4]N[4]ClS)(CC3)	S[4](C[6a]C[6a]2)(N[4]Ge[4]C)2{1|Cl<1>,1|S<1>,2|C<3>,2|H<1>}	N[4](S[4]C[6a]N[4])(Ge[4]N[4]ClS)(CC3){1|C<4>,2|C<3>}	N[4](S[4]C[6a]N[4])(Ge[4]N[4]ClS)(CC3){1|C<4>,2|C<3>}	89.2876	0.000	1	89.2876	0.000	1	89.2876	0.000	1	89.2876	0.000	1	89.7440	0.752	4	89.7440	0.752	4
126	74	74	4:SP3_SP3_SP3	S[4]	N[4]	N[4]	3:3:3:	4:3:4:	4:3:4:	C[6a]-3:N[4]-3:N[4]-3:	Ge[4]-4:S[4]-3:C-4:	Ge[4]-4:S[4]-3:C-4:	S[4](C[6a]C[6a]2)(N[4]Ge[4]C)2	N[4](Ge[4]N[4]ClSe)(S[4]C[6a]N[4])(CC3)	N[4](Ge[4]N[4]ClSe)(S[4]C[6a]N[4])(CC3)	S[4](C[6a]C[6a]2)(N[4]Ge[4]C)2{1|Cl<1>,1|Se<1>,2|C<3>,2|H<1>}	N[4](Ge[4]N[4]ClSe)(S[4]C[6a]N[4])(CC3){1|C<4>,2|C<3>}	N[4](Ge[4]N[4]ClSe)(S[4]C[6a]N[4])(CC3){1|C<4>,2|C<3>}	89.6151	1.226	2	89.6151	1.503	2	89.6151	1.503	2	89.6151	1.503	2	89.7440	0.752	4	89.7440	0.752	4
126	74	643	0:SP3_SP2_SP3	S[4]	N[4]	C[6a]	3:3:3:	3:3:4:	3:3:3:	C[6a]-3:N[4]-3:N[4]-3:	S[4]-3:Ge[4]-3:C-4:	C[6a]-3:C[6a]-3:S[4]-3:	S[4](C[6a]C[6a]2)(N[4]Ge[4]C)2	N[4](S[4]C[6a]N[4])(Ge[4]N[4]Cl)(CC3)	C[6a](C[6a]C[6a]H)2(S[4]N[4]2)	S[4](C[6a]C[6a]2)(N[4]Ge[4]C)2{1|Cl<1>,2|C<3>,2|H<1>}	N[4](S[4]C[6a]N[4])(Ge[4]N[4]Cl)(CC3){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(S[4]N[4]2){1|Ge<3>,1|C<3>,2|C<4>,2|H<1>}	105.4030	0.051	2	105.4030	0.003	2	105.4030	0.003	2	105.4030	0.003	2	105.3294	0.369	8	105.3294	0.369	8
126	74	643	0:SP3_SP2_SP3	S[4]	N[4]	C[6a]	3:3:3:	3:4:4:	3:3:3:	C[6a]-3:N[4]-3:N[4]-3:	S[4]-3:Ge[4]-4:C-4:	C[6a]-3:C[6a]-3:S[4]-3:	S[4](C[6a]C[6a]2)(N[4]Ge[4]C)2	N[4](S[4]C[6a]N[4])(Ge[4]N[4]ClS)(CC3)	C[6a](C[6a]C[6a]H)2(S[4]N[4]2)	S[4](C[6a]C[6a]2)(N[4]Ge[4]C)2{1|Cl<1>,1|S<1>,2|C<3>,2|H<1>}	N[4](S[4]C[6a]N[4])(Ge[4]N[4]ClS)(CC3){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(S[4]N[4]2){1|Ge<4>,1|C<3>,2|C<4>,2|H<1>}	105.4605	0.426	2	105.4605	0.182	2	105.4605	0.182	2	105.4605	0.182	2	105.3294	0.369	8	105.3294	0.369	8
126	74	643	0:SP3_SP2_SP3	S[4]	N[4]	C[6a]	3:3:3:	4:3:4:	3:3:3:	C[6a]-3:N[4]-3:N[4]-3:	Ge[4]-4:S[4]-3:C-4:	C[6a]-3:C[6a]-3:S[4]-3:	S[4](C[6a]C[6a]2)(N[4]Ge[4]C)2	N[4](Ge[4]N[4]ClSe)(S[4]C[6a]N[4])(CC3)	C[6a](C[6a]C[6a]H)2(S[4]N[4]2)	S[4](C[6a]C[6a]2)(N[4]Ge[4]C)2{1|Cl<1>,1|Se<1>,2|C<3>,2|H<1>}	N[4](Ge[4]N[4]ClSe)(S[4]C[6a]N[4])(CC3){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(S[4]N[4]2){1|Ge<4>,1|C<3>,2|C<4>,2|H<1>}	105.2270	0.878	4	105.2270	0.771	4	105.2270	0.771	4	105.2270	0.771	4	105.3294	0.369	8	105.3294	0.369	8
126	362	362	6:SP3_SPD6_SPD6	S[3x4,5,5,3x6]	C[3,8x4,8x5,6,6]	C[3,3,5x4,14x5,6]	6:6:3:	6:6:3:3:3:1:	6:3:3:3:3:3:	C[3,8x4,8x5,6,6]-6:C[3,3,5x4,14x5,6]-6:C[5,3x6]-3:	C[3,8x4,8x5,6,6]-6:C[3,3,5x4,14x5,6]-6:H[3,3,4,4,5,5]-3:H[3,3,4,4,5,5]-3:S[3x4,5,5,3x6]-3:H-1:	C[3,8x4,8x5,6,6]-6:H[3,3,4,4,5,5]-3:H[3,3,4,4,5,5]-3:S[3x4,5,5,3x6]-3:H[3,3,7x5]-3:H[3,3,7x5]-3:	S[3x4,5,5,3x6](C[3,8x4,8x5,6,6]C[3,3,5x4,14x5,6]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5]2H)(C[3,3,5x4,14x5,6]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5]2H[3,3,7x5]2)(C[5,3x6]C[5,3x6]S[5])	C[3,8x4,8x5,6,6](C[3,8x4,8x5,6,6]C[3,3,5x4,14x5,6]H[3,3,4,4,5,5]2S[3x4,5,5,3x6]H)(C[3,3,5x4,14x5,6]H[3,3,4,4,5,5]2S[3x4,5,5,3x6]H[3,3,7x5]2)(H[3,3,4,4,5,5]C[3,3,5x4,14x5,6]H[3,3,4,4,5,5])2(S[3x4,5,5,3x6]C[3,3,5x4,14x5,6]C[5,3x6])(H)	C[3,3,5x4,14x5,6](C[3,8x4,8x5,6,6]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5]2S[3x4,5,5,3x6]H)(H[3,3,4,4,5,5]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5])2(S[3x4,5,5,3x6]C[3,8x4,8x5,6,6]C[5,3x6])(H[3,3,7x5]C[3,3,5x4,14x5,6]H[3,3,7x5])2	S[3x4,5,5,3x6](C[3,8x4,8x5,6,6]C[3,3,5x4,14x5,6]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5]2H)(C[3,3,5x4,14x5,6]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5]2H[3,3,7x5]2)(C[5,3x6]C[5,3x6]S[5]){1|C<3>,1|H<1>,1|S<2>,1|S<3>,2|H<3>}	C[3,8x4,8x5,6,6](C[3,8x4,8x5,6,6]C[3,3,5x4,14x5,6]H[3,3,4,4,5,5]2S[3x4,5,5,3x6]H)(C[3,3,5x4,14x5,6]H[3,3,4,4,5,5]2S[3x4,5,5,3x6]H[3,3,7x5]2)(H[3,3,4,4,5,5]C[3,3,5x4,14x5,6]H[3,3,4,4,5,5])2(S[3x4,5,5,3x6]C[3,3,5x4,14x5,6]C[5,3x6])(H){1|C<3>,1|S<2>}	C[3,3,5x4,14x5,6](C[3,8x4,8x5,6,6]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5]2S[3x4,5,5,3x6]H)(H[3,3,4,4,5,5]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5])2(S[3x4,5,5,3x6]C[3,8x4,8x5,6,6]C[5,3x6])(H[3,3,7x5]C[3,3,5x4,14x5,6]H[3,3,7x5])2{1|C<3>,1|H<1>,1|S<2>}	24.9410	0.000	1	24.9410	0.000	1	24.9410	0.000	1	24.9410	0.000	1	24.9410	0.000	1	24.9410	0.000	1
126	362	818	6:SP3_SP2_SPD6	S[3x4,5,5,3x6]	C[3,3,5x4,14x5,6]	C[5,3x6]	6:6:3:	6:3:3:3:3:3:	3:3:2:	C[3,8x4,8x5,6,6]-6:C[3,3,5x4,14x5,6]-6:C[5,3x6]-3:	C[3,8x4,8x5,6,6]-6:H[3,3,4,4,5,5]-3:H[3,3,4,4,5,5]-3:S[3x4,5,5,3x6]-3:H[3,3,7x5]-3:H[3,3,7x5]-3:	S[3x4,5,5,3x6]-3:C[5,3x6]-3:S[5]-2:	S[3x4,5,5,3x6](C[3,8x4,8x5,6,6]C[3,3,5x4,14x5,6]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5]2H)(C[3,3,5x4,14x5,6]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5]2H[3,3,7x5]2)(C[5,3x6]C[5,3x6]S[5])	C[3,3,5x4,14x5,6](C[3,8x4,8x5,6,6]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5]2S[3x4,5,5,3x6]H)(H[3,3,4,4,5,5]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5])2(S[3x4,5,5,3x6]C[3,8x4,8x5,6,6]C[5,3x6])(H[3,3,7x5]C[3,3,5x4,14x5,6]H[3,3,7x5])2	C[5,3x6](S[3x4,5,5,3x6]C[3,3,5x4,14x5,6]C[3,8x4,8x5,6,6])(C[5,3x6]S[3x4,5,5,3x6]S[5])(S[5]C[5])	S[3x4,5,5,3x6](C[3,8x4,8x5,6,6]C[3,3,5x4,14x5,6]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5]2H)(C[3,3,5x4,14x5,6]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5]2H[3,3,7x5]2)(C[5,3x6]C[5,3x6]S[5]){1|C<3>,1|H<1>,1|S<2>,1|S<3>,2|H<3>}	C[3,3,5x4,14x5,6](C[3,8x4,8x5,6,6]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5]2S[3x4,5,5,3x6]H)(H[3,3,4,4,5,5]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5])2(S[3x4,5,5,3x6]C[3,8x4,8x5,6,6]C[5,3x6])(H[3,3,7x5]C[3,3,5x4,14x5,6]H[3,3,7x5])2{1|C<3>,1|H<1>,1|S<2>}	C[5,3x6](S[3x4,5,5,3x6]C[3,3,5x4,14x5,6]C[3,8x4,8x5,6,6])(C[5,3x6]S[3x4,5,5,3x6]S[5])(S[5]C[5]){1|C<3>,1|H<1>,2|C<6>,4|H<3>}	101.5450	0.000	1	101.5450	0.000	1	101.5450	0.000	1	101.5450	0.000	1	101.5450	0.000	1	101.0990	0.398	2
126	362	818	6:SP3_SP2_SPD6	S[3x4,5,5,3x6]	C[3,8x4,8x5,6,6]	C[5,3x6]	6:6:3:	6:6:3:3:3:1:	3:3:2:	C[3,8x4,8x5,6,6]-6:C[3,3,5x4,14x5,6]-6:C[5,3x6]-3:	C[3,8x4,8x5,6,6]-6:C[3,3,5x4,14x5,6]-6:H[3,3,4,4,5,5]-3:H[3,3,4,4,5,5]-3:S[3x4,5,5,3x6]-3:H-1:	S[3x4,5,5,3x6]-3:C[5,3x6]-3:S[5]-2:	S[3x4,5,5,3x6](C[3,8x4,8x5,6,6]C[3,3,5x4,14x5,6]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5]2H)(C[3,3,5x4,14x5,6]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5]2H[3,3,7x5]2)(C[5,3x6]C[5,3x6]S[5])	C[3,8x4,8x5,6,6](C[3,8x4,8x5,6,6]C[3,3,5x4,14x5,6]H[3,3,4,4,5,5]2S[3x4,5,5,3x6]H)(C[3,3,5x4,14x5,6]H[3,3,4,4,5,5]2S[3x4,5,5,3x6]H[3,3,7x5]2)(H[3,3,4,4,5,5]C[3,3,5x4,14x5,6]H[3,3,4,4,5,5])2(S[3x4,5,5,3x6]C[3,3,5x4,14x5,6]C[5,3x6])(H)	C[5,3x6](S[3x4,5,5,3x6]C[3,3,5x4,14x5,6]C[3,8x4,8x5,6,6])(C[5,3x6]S[3x4,5,5,3x6]S[5])(S[5]C[5])	S[3x4,5,5,3x6](C[3,8x4,8x5,6,6]C[3,3,5x4,14x5,6]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5]2H)(C[3,3,5x4,14x5,6]C[3,8x4,8x5,6,6]H[3,3,4,4,5,5]2H[3,3,7x5]2)(C[5,3x6]C[5,3x6]S[5]){1|C<3>,1|H<1>,1|S<2>,1|S<3>,2|H<3>}	C[3,8x4,8x5,6,6](C[3,8x4,8x5,6,6]C[3,3,5x4,14x5,6]H[3,3,4,4,5,5]2S[3x4,5,5,3x6]H)(C[3,3,5x4,14x5,6]H[3,3,4,4,5,5]2S[3x4,5,5,3x6]H[3,3,7x5]2)(H[3,3,4,4,5,5]C[3,3,5x4,14x5,6]H[3,3,4,4,5,5])2(S[3x4,5,5,3x6]C[3,3,5x4,14x5,6]C[5,3x6])(H){1|C<3>,1|S<2>}	C[5,3x6](S[3x4,5,5,3x6]C[3,3,5x4,14x5,6]C[3,8x4,8x5,6,6])(C[5,3x6]S[3x4,5,5,3x6]S[5])(S[5]C[5]){1|C<3>,1|H<1>,2|C<6>,4|H<3>}	100.6530	0.000	1	100.6530	0.000	1	100.6530	0.000	1	100.6530	0.000	1	100.6530	0.000	1	101.0990	0.398	2
126	474	878	5:SP3_SP-NON_SP3	S[4,5]	C[5]	Ga[4,5]	4:4:4:	3:4:1:1:	3:3:2:4:	Ga[4,5]-4:Ga[4,5]-4:C[5]-4:	S[4,5]-3:C[5]-4:H-1:H-1:	S[4,5]-3:S[4,5]-3:S[5]-2:C-4:	S[4,5](Ga[4,5]S[4,5]S[5]C)2(C[5]C[5]HH)	C[5](S[4,5]Ga[4,5]2)(C[5]S[5]HH)(H)2	Ga[4,5](S[4,5]Ga[4,5]C[5])2(S[5]C[5])(CH3)	S[4,5](Ga[4,5]S[4,5]S[5]C)2(C[5]C[5]HH){2|C<4>,2|H<1>}	C[5](S[4,5]Ga[4,5]2)(C[5]S[5]HH)(H)2{1|S<2>,1|S<3>,2|C<4>}	Ga[4,5](S[4,5]Ga[4,5]C[5])2(S[5]C[5])(CH3){1|S<2>,2|C<4>,6|H<1>}	100.1905	5.741	2	100.1905	32.959	2	100.1905	32.959	2	100.1905	32.959	2	100.1905	32.959	2	100.1905	32.959	2
126	478	478	4:SP3_SP3_SP3	S[4]	C[4]	C[4]	4:4:1:	3:2:1:1:	3:2:1:1:	C[4]-4:C[4]-4:O-1:	S[4]-3:Se[4]-2:H-1:H-1:	S[4]-3:Se[4]-2:H-1:H-1:	S[4](C[4]Se[4]HH)2(O)	C[4](S[4]C[4]O)(Se[4]C[4])(H)2	C[4](S[4]C[4]O)(Se[4]C[4])(H)2	S[4](C[4]Se[4]HH)2(O)	C[4](S[4]C[4]O)(Se[4]C[4])(H)2{2|H<1>}	C[4](S[4]C[4]O)(Se[4]C[4])(H)2{2|H<1>}	84.6823	0.196	2	84.6823	0.038	2	84.6823	0.038	2	84.6823	0.038	2	79.3764	17.185	6	79.3764	17.185	6
126	478	478	4:SP3_SP3_SP3	S[4]	C[4]	C[4]	4:4:1:	3:4:3:1:	4:3:4:1:	C[4]-4:C[4]-4:O-1:	C[6a]-3:C[4]-4:S[4]-3:H-1:	C[4]-4:S[4]-3:C-4:H-1:	S[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(O)	C[4](C[6a]C[6a]2)(C[4]C[4]HH)(S[4]C[4]O)(H)	C[4](C[4]C[4]HH)(S[4]C[4]O)(CC[6a]2O)(H)	S[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(O){2|C<3>,2|H<1>}	C[4](C[6a]C[6a]2)(C[4]C[4]HH)(S[4]C[4]O)(H){1|C<4>,2|C<3>,3|H<1>}	C[4](C[4]C[4]HH)(S[4]C[4]O)(CC[6a]2O)(H){1|C<3>,1|H<1>}	77.4695	0.000	1	77.4695	0.000	1	77.4695	0.000	1	77.4695	0.000	1	79.3764	17.185	6	79.3764	17.185	6
126	478	478	4:SP3_SP3_SP3	S[4]	C[4]	C[4]	4:4:1:	4:3:4:1:	4:3:1:1:	C[4]-4:C[4]-4:O-1:	C[4]-4:S[4]-3:C-4:H-1:	C[4]-4:S[4]-3:H-1:H-1:	S[4](C[4]C[4]CH)(C[4]C[4]HH)(O)	C[4](C[4]C[4]HH)(S[4]C[4]O)(CC[6a]2O)(H)	C[4](C[4]C[4]HH)(S[4]C[4]O)(H)2	S[4](C[4]C[4]CH)(C[4]C[4]HH)(O){2|H<1>}	C[4](C[4]C[4]HH)(S[4]C[4]O)(CC[6a]2O)(H){2|H<1>}	C[4](C[4]C[4]HH)(S[4]C[4]O)(H)2{1|C<4>,1|H<1>}	76.1378	0.057	2	76.1378	0.003	2	76.1378	0.003	2	76.1378	0.003	2	79.3764	17.185	6	79.3764	17.185	6
126	478	478	4:SP3_SP3_SP3	S[4]	C[4]	C[4]	4:4:1:	4:4:3:1:	4:4:3:1:	C[4]-4:C[4]-4:O-1:	C[4]-4:C[6]-4:S[4]-3:H-1:	C[4]-4:C[6]-4:S[4]-3:H-1:	S[4](C[4]C[4]C[6]H)2(O)	C[4](C[4]C[4]HH)(C[6]C[6]2O)(S[4]C[4]O)(H)	C[4](C[4]C[4]HH)(C[6]C[6]2O)(S[4]C[4]O)(H)	S[4](C[4]C[4]C[6]H)2(O){2|H<1>,2|O<2>,4|C<4>}	C[4](C[4]C[4]HH)(C[6]C[6]2O)(S[4]C[4]O)(H){3|C<4>,5|H<1>}	C[4](C[4]C[4]HH)(C[6]C[6]2O)(S[4]C[4]O)(H){3|C<4>,5|H<1>}	77.1484	0.000	1	77.1484	0.000	1	77.1484	0.000	1	77.1484	0.000	1	79.3764	17.185	6	79.3764	17.185	6
126	478	863	0:SP3_SP2_SP3	S[4]	C[4]	O	4:4:1:	3:2:1:1:	3:	C[4]-4:C[4]-4:O-1:	S[4]-3:Se[4]-2:H-1:H-1:	S[4]-3:	S[4](C[4]Se[4]HH)2(O)	C[4](S[4]C[4]O)(Se[4]C[4])(H)2	O(S[4]C[4]2)	S[4](C[4]Se[4]HH)2(O)	C[4](S[4]C[4]O)(Se[4]C[4])(H)2{2|H<1>}	O(S[4]C[4]2)	112.3450	0.171	4	112.3450	0.029	4	112.3450	0.029	4	112.3450	0.029	4	110.1320	3.207	12	110.1320	3.207	12
126	478	863	0:SP3_SP2_SP3	S[4]	C[4]	O	4:4:1:	3:4:3:1:	3:	C[4]-4:C[4]-4:O-1:	C[6a]-3:C[4]-4:S[4]-3:H-1:	S[4]-3:	S[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(O)	C[4](C[6a]C[6a]2)(C[4]C[4]HH)(S[4]C[4]O)(H)	O(S[4]C[4]2)	S[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(O){2|C<3>,2|H<1>}	C[4](C[6a]C[6a]2)(C[4]C[4]HH)(S[4]C[4]O)(H){1|C<4>,2|C<3>,3|H<1>}	O(S[4]C[4]2)	108.9990	0.000	1	108.9990	0.000	1	108.9990	0.000	1	108.9990	0.000	1	110.1320	3.207	12	110.1320	3.207	12
126	478	863	0:SP3_SP2_SP3	S[4]	C[4]	O	4:4:1:	4:3:1:1:	3:	C[4]-4:C[4]-4:O-1:	C[4]-4:S[4]-3:H-1:H-1:	S[4]-3:	S[4](C[4]C[4]CH)(C[4]C[4]HH)(O)	C[4](C[4]C[4]HH)(S[4]C[4]O)(H)2	O(S[4]C[4]2)	S[4](C[4]C[4]CH)(C[4]C[4]HH)(O){2|H<1>}	C[4](C[4]C[4]HH)(S[4]C[4]O)(H)2{1|C<4>,1|H<1>}	O(S[4]C[4]2)	108.7085	0.155	2	108.7085	0.024	2	108.7085	0.024	2	108.7085	0.024	2	110.1320	3.207	12	110.1320	3.207	12
126	478	863	0:SP3_SP2_SP3	S[4]	C[4]	O	4:4:1:	4:3:4:1:	3:	C[4]-4:C[4]-4:O-1:	C[4]-4:S[4]-3:C-4:H-1:	S[4]-3:	S[4](C[4]C[4]CH)(C[4]C[4]HH)(O)	C[4](C[4]C[4]HH)(S[4]C[4]O)(CC[6a]2O)(H)	O(S[4]C[4]2)	S[4](C[4]C[4]CH)(C[4]C[4]HH)(O){2|H<1>}	C[4](C[4]C[4]HH)(S[4]C[4]O)(CC[6a]2O)(H){2|H<1>}	O(S[4]C[4]2)	108.3295	0.022	2	108.3295	0.000	2	109.0720	1.654	3	109.0720	1.654	3	110.1320	3.207	12	110.1320	3.207	12
126	478	863	0:SP3_SP2_SP3	S[4]	C[4]	O	4:4:1:	4:3:4:1:	3:	C[4]-4:C[4]-4:O-1:	C[4]-4:S[4]-3:C-4:H-1:	S[4]-3:	S[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(O)	C[4](C[4]C[4]HH)(S[4]C[4]O)(CC[6a]2O)(H)	O(S[4]C[4]2)	S[4](C[4]C[6a]C[4]H)(C[4]C[4]CH)(O){2|C<3>,2|H<1>}	C[4](C[4]C[4]HH)(S[4]C[4]O)(CC[6a]2O)(H){1|C<3>,1|H<1>}	O(S[4]C[4]2)	110.5570	0.000	1	110.5570	0.000	1	109.0720	1.654	3	109.0720	1.654	3	110.1320	3.207	12	110.1320	3.207	12
126	478	863	0:SP3_SP2_SP3	S[4]	C[4]	O	4:4:1:	4:4:3:1:	3:	C[4]-4:C[4]-4:O-1:	C[4]-4:C[6]-4:S[4]-3:H-1:	S[4]-3:	S[4](C[4]C[4]C[6]H)2(O)	C[4](C[4]C[4]HH)(C[6]C[6]2O)(S[4]C[4]O)(H)	O(S[4]C[4]2)	S[4](C[4]C[4]C[6]H)2(O){2|H<1>,2|O<2>,4|C<4>}	C[4](C[4]C[4]HH)(C[6]C[6]2O)(S[4]C[4]O)(H){3|C<4>,5|H<1>}	O(S[4]C[4]2)	109.2860	1.461	2	109.2860	2.134	2	109.2860	2.134	2	109.2860	2.134	2	110.1320	3.207	12	110.1320	3.207	12
126	742	818	5:SP3_SP2_SP3	S[4,5]	B[4,5]	C[5]	4:3:3:	3:3:3:4:	3:3:3:	B[4,5]-4:C[5]-3:C[4]-3:	S[4,5]-3:C[4]-3:C[6a]-3:C[5]-4:	S[4,5]-3:C[6a]-3:C[5]-3:	S[4,5](B[4,5]C[6a]C[4]C[5])(C[5]C[6a]C[5])(C[4]C[4]C)	B[4,5](S[4,5]C[4]C[5])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]C[5]CC)	C[5](S[4,5]B[4,5]C[4])(C[6a]C[6a]2)(C[5]C[5]C)	S[4,5](B[4,5]C[6a]C[4]C[5])(C[5]C[6a]C[5])(C[4]C[4]C){3|C<4>,5|C<3>}	B[4,5](S[4,5]C[4]C[5])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]C[5]CC){2|C<4>,2|F<1>,5|C<3>}	C[5](S[4,5]B[4,5]C[4])(C[6a]C[6a]2)(C[5]C[5]C){2|F<1>,3|C<4>,4|C<3>}	89.9409	0.000	1	89.9409	0.000	1	89.9409	0.000	1	89.9409	0.000	1	89.9409	0.000	1	89.9409	0.000	1
126	742	846	4:SP3_SP2_SP3	S[4,5]	B[4,5]	C[4]	4:3:3:	3:3:3:4:	3:3:4:	B[4,5]-4:C[5]-3:C[4]-3:	S[4,5]-3:C[4]-3:C[6a]-3:C[5]-4:	S[4,5]-3:C[4]-3:C-4:	S[4,5](B[4,5]C[6a]C[4]C[5])(C[5]C[6a]C[5])(C[4]C[4]C)	B[4,5](S[4,5]C[4]C[5])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]C[5]CC)	C[4](S[4,5]B[4,5]C[5])(C[4]B[4,5]C[6a])(CC3)	S[4,5](B[4,5]C[6a]C[4]C[5])(C[5]C[6a]C[5])(C[4]C[4]C){3|C<4>,5|C<3>}	B[4,5](S[4,5]C[4]C[5])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]C[5]CC){2|C<4>,2|F<1>,5|C<3>}	C[4](S[4,5]B[4,5]C[5])(C[4]B[4,5]C[6a])(CC3){1|C<4>,5|C<3>}	73.7391	0.000	1	73.7391	0.000	1	73.7391	0.000	1	73.7391	0.000	1	73.7391	0.000	1	73.7391	0.000	1
126	818	846	0:SP3_SP2_SP2	S[4,5]	C[5]	C[4]	4:3:3:	3:3:3:	3:3:4:	B[4,5]-4:C[5]-3:C[4]-3:	S[4,5]-3:C[6a]-3:C[5]-3:	S[4,5]-3:C[4]-3:C-4:	S[4,5](B[4,5]C[6a]C[4]C[5])(C[5]C[6a]C[5])(C[4]C[4]C)	C[5](S[4,5]B[4,5]C[4])(C[6a]C[6a]2)(C[5]C[5]C)	C[4](S[4,5]B[4,5]C[5])(C[4]B[4,5]C[6a])(CC3)	S[4,5](B[4,5]C[6a]C[4]C[5])(C[5]C[6a]C[5])(C[4]C[4]C){3|C<4>,5|C<3>}	C[5](S[4,5]B[4,5]C[4])(C[6a]C[6a]2)(C[5]C[5]C){2|F<1>,3|C<4>,4|C<3>}	C[4](S[4,5]B[4,5]C[5])(C[4]B[4,5]C[6a])(CC3){1|C<4>,5|C<3>}	101.4930	0.000	1	101.4930	0.000	1	101.4930	0.000	1	101.4930	0.000	1	101.4930	0.000	1	101.4930	0.000	1
126	878	878	5:SP3_SP-NON_SP-NON	S[4,5]	Ga[4,5]	Ga[4,5]	4:4:4:	3:3:2:4:	3:3:2:4:	Ga[4,5]-4:Ga[4,5]-4:C[5]-4:	S[4,5]-3:S[4,5]-3:S[5]-2:C-4:	S[4,5]-3:S[4,5]-3:S[5]-2:C-4:	S[4,5](Ga[4,5]S[4,5]S[5]C)2(C[5]C[5]HH)	Ga[4,5](S[4,5]Ga[4,5]C[5])2(S[5]C[5])(CH3)	Ga[4,5](S[4,5]Ga[4,5]C[5])2(S[5]C[5])(CH3)	S[4,5](Ga[4,5]S[4,5]S[5]C)2(C[5]C[5]HH){2|C<4>,2|H<1>}	Ga[4,5](S[4,5]Ga[4,5]C[5])2(S[5]C[5])(CH3){1|S<2>,2|C<4>,6|H<1>}	Ga[4,5](S[4,5]Ga[4,5]C[5])2(S[5]C[5])(CH3){1|S<2>,2|C<4>,6|H<1>}	86.0212	0.000	1	86.0212	0.000	1	86.0212	0.000	1	86.0212	0.000	1	86.0212	0.000	1	86.0212	0.000	1
130	542	542	0:SPD5_SP2_SP2	Ge	N[5]	N[5]	3:3:3:1:1:	3:5:3:	3:5:3:	N[5]-3:N[5]-3:N[5]-3:F-1:F-1:	C[5,6a]-3:Ge-5:C[5]-3:	C[5,6a]-3:Ge-5:C[5]-3:	Ge(N[5]C[5,6a]C[5])3(F)2	N[5](C[5,6a]C[5,6a]C[6a])(GeN[5]2FF)(C[5]N[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(GeN[5]2FF)(C[5]N[5]C)	Ge(N[5]C[5,6a]C[5])3(F)2	N[5](C[5,6a]C[5,6a]C[6a])(GeN[5]2FF)(C[5]N[5]C){1|C<2>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(GeN[5]2FF)(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	89.7169	1.224	2	113.6240	1715.386	3	113.6240	1715.386	3	113.6240	1715.386	3	113.6240	1715.386	3	113.6240	1715.386	3
130	542	542	0:SPD5_SP2_SP2	Ge	N[5]	N[5]	3:3:3:1:1:	3:5:3:	3:5:3:	N[5]-3:N[5]-3:N[5]-3:F-1:F-1:	C[5,6a]-3:Ge-5:C[5]-3:	C[5,6a]-3:Ge-5:C[5]-3:	Ge(N[5]C[5,6a]C[5])3(F)2	N[5](C[5,6a]C[5,6a]C[6a])(GeN[5]2FF)(C[5]N[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(GeN[5]2FF)(C[5]N[5]C)	Ge(N[5]C[5,6a]C[5])3(F)2	N[5](C[5,6a]C[5,6a]C[6a])(GeN[5]2FF)(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(GeN[5]2FF)(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	161.4380	0.000	1	113.6240	1715.386	3	113.6240	1715.386	3	113.6240	1715.386	3	113.6240	1715.386	3	113.6240	1715.386	3
130	542	830	0:SPD5_SP-NON_SP2	Ge	N[5]	F	3:3:3:1:1:	3:5:3:	5:	N[5]-3:N[5]-3:N[5]-3:F-1:F-1:	C[5,6a]-3:Ge-5:C[5]-3:	Ge-5:	Ge(N[5]C[5,6a]C[5])3(F)2	N[5](C[5,6a]C[5,6a]C[6a])(GeN[5]2FF)(C[5]N[5]C)	F(GeN[5]3F)	Ge(N[5]C[5,6a]C[5])3(F)2	N[5](C[5,6a]C[5,6a]C[6a])(GeN[5]2FF)(C[5]N[5]C){1|C<2>,1|H<1>,2|C<3>}	F(GeN[5]3F)	131.8319	55.317	2	106.6539	1014.374	6	106.6539	1014.374	6	106.6539	1014.374	6	106.6539	1014.374	6	106.6539	1014.374	6
130	542	830	0:SPD5_SP-NON_SP2	Ge	N[5]	F	3:3:3:1:1:	3:5:3:	5:	N[5]-3:N[5]-3:N[5]-3:F-1:F-1:	C[5,6a]-3:Ge-5:C[5]-3:	Ge-5:	Ge(N[5]C[5,6a]C[5])3(F)2	N[5](C[5,6a]C[5,6a]C[6a])(GeN[5]2FF)(C[5]N[5]C)	F(GeN[5]3F)	Ge(N[5]C[5,6a]C[5])3(F)2	N[5](C[5,6a]C[5,6a]C[6a])(GeN[5]2FF)(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	F(GeN[5]3F)	94.0649	6.058	4	106.6539	1014.374	6	106.6539	1014.374	6	106.6539	1014.374	6	106.6539	1014.374	6	106.6539	1014.374	6
130	830	830	0:SPD5_SP-NON_SP-NON	Ge	F	F	3:1:1:1:1:	5:	5:	S-3:F-1:F-1:F-1:F-1:	Ge-5:	Ge-5:	Ge(SCC)(F)4	F(GeF3S)	F(GeF3S)	Ge(SCC)(F)4	F(GeF3S)	F(GeF3S)	106.6325	29.897	12	106.6325	893.811	12	106.6325	893.811	12	106.6325	893.811	12	105.8283	827.733	13	105.8283	827.733	13
130	830	830	0:SPD5_SP-NON_SP-NON	Ge	F	F	3:3:3:1:1:	5:	5:	N[5]-3:N[5]-3:N[5]-3:F-1:F-1:	Ge-5:	Ge-5:	Ge(N[5]C[5,6a]C[5])3(F)2	F(GeN[5]3F)	F(GeN[5]3F)	Ge(N[5]C[5,6a]C[5])3(F)2	F(GeN[5]3F)	F(GeN[5]3F)	96.1784	0.000	1	96.1784	0.000	1	96.1784	0.000	1	96.1784	0.000	1	105.8283	827.733	13	105.8283	827.733	13
130	830	887	0:SPD5_SP-NON_SP3	Ge	F	S	3:1:1:1:1:	5:	5:4:4:	S-3:F-1:F-1:F-1:F-1:	Ge-5:	Ge-5:C-4:C-4:	Ge(SCC)(F)4	F(GeF3S)	S(GeF4)(CCHH)(CH3)	Ge(SCC)(F)4	F(GeF3S)	S(GeF4)(CCHH)(CH3)	109.4012	43.883	4	109.4012	1925.702	4	109.0923	1632.997	8	109.0923	1632.997	8	109.0923	1632.997	8	109.0923	1632.997	8
130	830	887	0:SPD5_SP-NON_SP3	Ge	F	S	3:1:1:1:1:	5:	5:4:4:	S-3:F-1:F-1:F-1:F-1:	Ge-5:	Ge-5:C-4:C-4:	Ge(SCC)(F)4	F(GeF3S)	S(GeF4)(CCHH)2	Ge(SCC)(F)4	F(GeF3S)	S(GeF4)(CCHH)2	108.7833	43.409	4	108.7833	1884.370	4	109.0923	1632.997	8	109.0923	1632.997	8	109.0923	1632.997	8	109.0923	1632.997	8
138	26	138	3:SP3_SP1_SP3	N[3]	C[3]	N[3]	3:2:1:	3:3:	3:2:1:	N[3]-3:C[3]-2:C-1:	N[3]-3:N[3]-3:	N[3]-3:C[3]-2:C-1:	N[3](N[3]C[3]C)(C[3]N[3])(C)	C[3](N[3]N[3]C)2	N[3](N[3]C[3]C)(C[3]N[3])(C)	N[3](N[3]C[3]C)(C[3]N[3])(C)	C[3](N[3]N[3]C)2	N[3](N[3]C[3]C)(C[3]N[3])(C)	70.0228	0.000	1	70.0228	0.000	1	70.0228	0.000	1	70.0228	0.000	1	70.0228	0.000	1	70.0228	0.000	1
138	26	899	0:SP3_SP-NON_SP1	N[3]	C[3]	C	3:2:1:	3:3:	3:	N[3]-3:C[3]-2:C-1:	N[3]-3:N[3]-3:	N[3]-3:	N[3](N[3]C[3]C)(C[3]N[3])(C)	C[3](N[3]N[3]C)2	C(N[3]C[3]N[3])	N[3](N[3]C[3]C)(C[3]N[3])(C)	C[3](N[3]N[3]C)2	C(N[3]C[3]N[3])	99.1415	0.000	1	99.1415	0.000	1	99.1415	0.000	1	99.1415	0.000	1	99.1415	0.000	1	99.1415	0.000	1
138	138	466	0:SP3_SP3_SP3	N[3]	N[3]	C[6]	4:4:3:	4:3:1:	3:4:4:1:	C[3]-4:C[6]-4:N[3]-3:	C[3]-4:N[3]-3:H-1:	N[3]-3:C[6]-4:C[6]-4:H-1:	N[3](C[3]C[6a]N[3]C)(C[6]C[6]2H)(N[3]C[3]H)	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[6])(H)	C[6](N[3]C[3]N[3])(C[6]C[6]HH)2(H)	N[3](C[3]C[6a]N[3]C)(C[6]C[6]2H)(N[3]C[3]H){2|C<3>,2|C<4>,4|H<1>}	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[6])(H){1|H<1>,2|C<3>,2|C<4>}	C[6](N[3]C[3]N[3])(C[6]C[6]HH)2(H){1|C<3>,2|C<4>,5|H<1>}	109.3990	0.000	1	109.3990	0.000	1	109.3990	0.000	1	109.3990	0.000	1	109.3990	0.000	1	109.3990	0.000	1
138	138	478	0:SP3_SP3_SP3	N[3]	N[3]	C[4]	4:4:3:	4:3:1:	3:4:4:4:	C[3]-4:C[4]-4:N[3]-3:	C[3]-4:N[3]-3:H-1:	N[3]-3:C[4]-4:C[4]-4:C-4:	N[3](C[3]C[6a]N[3]C)(C[4]C[4]2C)(N[3]C[3]H)	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[4])(H)	C[4](N[3]C[3]N[3])(C[4]O[4]HH)2(CH3)	N[3](C[3]C[6a]N[3]C)(C[4]C[4]2C)(N[3]C[3]H){1|O<2>,2|C<3>,4|H<1>}	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[4])(H){2|C<3>,3|C<4>}	C[4](N[3]C[3]N[3])(C[4]O[4]HH)2(CH3){1|C<3>,1|C<4>,1|H<1>}	113.0705	0.697	2	113.0705	0.485	2	113.0705	0.485	2	113.0705	0.485	2	113.0705	0.485	2	113.0705	0.485	2
138	138	486	3:SP2_SP2_SP3	N[3]	N[3]	C[3]	4:3:3:	4:3:3:	3:3:3:3:	C[3]-4:N[3]-3:C[6a]-3:	C[3]-4:N[3]-3:C[6a]-3:	N[3]-3:N[3]-3:C[6a]-3:C-3:	N[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(C[6a]C[6a]2)	N[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(C[6a]C[6a]2)	C[3](N[3]C[6a]N[3])2(C[6a]C[6a]2)(COO)	N[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(C[6a]C[6a]2){2|H<1>,6|C<3>}	N[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[3](N[3]C[6a]N[3])2(C[6a]C[6a]2)(COO){2|H<1>,6|C<3>}	59.5229	0.190	2	59.5229	0.036	2	59.5229	0.036	2	59.5229	0.036	2	59.5229	0.036	2	59.5229	0.036	2
138	138	486	3:SP3_SP3_SP3	N[3]	N[3]	C[3]	4:3:1:	4:3:4:	3:3:3:4:	C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:	C[6a]-3:N[3]-3:N[3]-3:C-4:	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(H)	N[3](C[3]C[6a]N[3]C)(N[3]C[3]H)(CCHN)	C[3](C[6a]C[6a]2)(N[3]N[3]C)(N[3]N[3]H)(CF3)	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(H){2|C<3>}	N[3](C[3]C[6a]N[3]C)(N[3]C[3]H)(CCHN){2|C<3>}	C[3](C[6a]C[6a]2)(N[3]N[3]C)(N[3]N[3]H)(CF3){2|C<3>,2|H<1>}	58.8114	0.000	1	58.8114	0.000	1	58.8114	0.000	1	58.8114	0.000	1	58.7336	0.069	10	58.7336	0.069	10
138	138	486	3:SP3_SP3_SP3	N[3]	N[3]	C[3]	4:3:1:	4:4:3:	3:3:3:4:	C[3]-4:N[3]-3:H-1:	C[3]-4:C[4]-4:N[3]-3:	N[3]-3:C[6a]-3:N[3]-3:C-4:	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[4])(H)	N[3](C[3]C[6a]N[3]C)(C[4]C[4]2C)(N[3]C[3]H)	C[3](N[3]C[4]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3)	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[4])(H){2|C<3>,3|C<4>}	N[3](C[3]C[6a]N[3]C)(C[4]C[4]2C)(N[3]C[3]H){1|O<2>,2|C<3>,4|H<1>}	C[3](N[3]C[4]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3){2|C<3>,2|H<1>,3|C<4>}	58.4532	0.059	2	58.4532	0.003	2	58.4532	0.003	2	58.6206	0.086	3	58.7336	0.069	10	58.7336	0.069	10
138	138	486	3:SP3_SP3_SP3	N[3]	N[3]	C[3]	4:3:1:	4:4:3:	3:3:3:4:	C[3]-4:N[3]-3:H-1:	C[3]-4:C[6]-4:N[3]-3:	N[3]-3:C[6a]-3:N[3]-3:C-4:	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[6])(H)	N[3](C[3]C[6a]N[3]C)(C[6]C[6]2H)(N[3]C[3]H)	C[3](N[3]C[6]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3)	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[6])(H){1|H<1>,2|C<3>,2|C<4>}	N[3](C[3]C[6a]N[3]C)(C[6]C[6]2H)(N[3]C[3]H){2|C<3>,2|C<4>,4|H<1>}	C[3](N[3]C[6]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3){2|C<3>,2|C<4>,3|H<1>}	58.9553	0.000	1	58.9553	0.000	1	58.9553	0.000	1	58.6206	0.086	3	58.7336	0.069	10	58.7336	0.069	10
138	138	486	3:SP3_SP3_SP3	N[3]	N[3]	C[3]	4:3:4:	4:3:1:	3:3:3:4:	C[3]-4:N[3]-3:C-4:	C[3]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:N[3]-3:C-4:	N[3](C[3]C[6a]N[3]C)(N[3]C[3]H)(CCHN)	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(H)	C[3](C[6a]C[6a]2)(N[3]N[3]C)(N[3]N[3]H)(CF3)	N[3](C[3]C[6a]N[3]C)(N[3]C[3]H)(CCHN){2|C<3>}	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(H){2|C<3>}	C[3](C[6a]C[6a]2)(N[3]N[3]C)(N[3]N[3]H)(CF3){2|C<3>,2|H<1>}	58.5877	0.000	1	58.5877	0.000	1	58.5877	0.000	1	58.5877	0.000	1	58.7336	0.069	10	58.7336	0.069	10
138	138	486	3:SP3_SP3_SP3	N[3]	N[3]	C[3]	4:3:4:	4:3:4:	3:3:1:1:	C[3]-4:N[3]-3:C-4:	C[3]-4:N[3]-3:C-4:	N[3]-3:N[3]-3:H-1:H-1:	N[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]HH)	N[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]HH)	C[3](N[3]N[3]C)2(H)2	N[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]HH)	N[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]HH)	C[3](N[3]N[3]C)2(H)2	58.8826	0.229	2	58.8826	0.053	2	58.8826	0.053	2	58.8826	0.053	2	58.7336	0.069	10	58.7336	0.069	10
138	138	486	3:SP3_SP3_SP3	N[3]	N[3]	C[3]	4:4:3:	4:3:1:	3:3:3:4:	C[3]-4:C[4]-4:N[3]-3:	C[3]-4:N[3]-3:H-1:	N[3]-3:C[6a]-3:N[3]-3:C-4:	N[3](C[3]C[6a]N[3]C)(C[4]C[4]2C)(N[3]C[3]H)	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[4])(H)	C[3](N[3]C[4]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3)	N[3](C[3]C[6a]N[3]C)(C[4]C[4]2C)(N[3]C[3]H){1|O<2>,2|C<3>,4|H<1>}	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[4])(H){2|C<3>,3|C<4>}	C[3](N[3]C[4]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3){2|C<3>,2|H<1>,3|C<4>}	58.9839	0.071	2	58.9839	0.005	2	58.9839	0.005	2	58.7701	0.140	3	58.7336	0.069	10	58.7336	0.069	10
138	138	486	3:SP3_SP3_SP3	N[3]	N[3]	C[3]	4:4:3:	4:3:1:	3:3:3:4:	C[3]-4:C[6]-4:N[3]-3:	C[3]-4:N[3]-3:H-1:	N[3]-3:C[6a]-3:N[3]-3:C-4:	N[3](C[3]C[6a]N[3]C)(C[6]C[6]2H)(N[3]C[3]H)	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[6])(H)	C[3](N[3]C[6]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3)	N[3](C[3]C[6a]N[3]C)(C[6]C[6]2H)(N[3]C[3]H){2|C<3>,2|C<4>,4|H<1>}	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[6])(H){1|H<1>,2|C<3>,2|C<4>}	C[3](N[3]C[6]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3){2|C<3>,2|C<4>,3|H<1>}	58.3427	0.000	1	58.3427	0.000	1	58.3427	0.000	1	58.7701	0.140	3	58.7336	0.069	10	58.7336	0.069	10
138	138	490	0:SP3_SP3_SP3	N[3]	N[3]	C	4:3:4:	4:3:1:	3:4:3:1:	C[3]-4:N[3]-3:C-4:	C[3]-4:N[3]-3:H-1:	N[3]-3:C-4:N-3:H-1:	N[3](C[3]C[6a]N[3]C)(N[3]C[3]H)(CCHN)	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(H)	C(N[3]C[3]N[3])(CCHH)(NCH)(H)	N[3](C[3]C[6a]N[3]C)(N[3]C[3]H)(CCHN){2|C<3>}	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(H){2|C<3>}	C(N[3]C[3]N[3])(CCHH)(NCH)(H)	109.2090	0.000	1	109.2090	0.000	1	109.2090	0.000	1	109.2090	0.000	1	108.8383	0.130	3	108.8383	0.130	3
138	138	490	0:SP3_SP3_SP3	N[3]	N[3]	C	4:3:4:	4:3:4:	3:3:1:1:	C[3]-4:N[3]-3:C-4:	C[3]-4:N[3]-3:C-4:	N[3]-3:C[6a]-3:H-1:H-1:	N[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]HH)	N[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]HH)	C(N[3]C[3]N[3])(C[6a]C[6a]2)(H)2	N[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]HH)	N[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]HH)	C(N[3]C[3]N[3])(C[6a]C[6a]2)(H)2	108.6530	0.233	2	108.6530	0.054	2	108.6530	0.054	2	108.6530	0.054	2	108.8383	0.130	3	108.8383	0.130	3
138	138	643	0:SP2_SP2_SP2	N[3]	N[3]	C[6a]	4:3:3:	4:3:3:	3:3:3:	C[3]-4:N[3]-3:C[6a]-3:	C[3]-4:N[3]-3:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(C[6a]C[6a]2)	N[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(C[6a]C[6a]2)	C[6a](N[3]C[3]N[3])(C[6a]C[6a]H)2	N[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(C[6a]C[6a]2){2|H<1>,6|C<3>}	N[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[6a](N[3]C[3]N[3])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	111.5835	0.076	2	111.5835	0.006	2	111.5835	0.006	2	111.5835	0.006	2	111.5835	0.006	2	111.5835	0.006	2
138	138	643	0:SP2_SP2_SP3	N[3]	N[3]	C[6a]	5:3:3:	5:3:3:	3:3:3:	Si[3,4]-5:N[3]-3:C[6a]-3:	Si[3,4]-5:N[3]-3:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)	C[6a](N[3]Si[3,4]N[3])(C[6a]C[6a]H)2	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	C[6a](N[3]Si[3,4]N[3])(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|H<1>,2|N<3>}	113.9600	0.000	1	113.9600	0.000	1	113.9600	0.000	1	113.9600	0.000	1	113.9600	0.000	1	113.9600	0.000	1
138	138	643	0:SP3_SP2_SP2	N[3]	N[3]	C[6a]	5:3:3:	5:3:3:	3:3:3:	Si[3,4]-5:N[3]-3:C[6a]-3:	Si[3,4]-5:N[3]-3:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)	C[6a](N[3]Si[3,4]N[3])(C[6a]C[6a]H)2	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	C[6a](N[3]Si[3,4]N[3])(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|H<1>,2|N<3>}	113.3940	0.000	1	113.3940	0.000	1	113.3940	0.000	1	113.3940	0.000	1	113.3940	0.000	1	113.3940	0.000	1
138	138	818	5:SP2_SP2_SP2	N[3,5]	N[3,5]	C[5]	6:3:3:	6:3:3:	3:3:4:	Nb[3,3,6]-6:N[3,5]-3:C[5]-3:	Nb[3,3,6]-6:N[3,5]-3:C[5]-3:	N[3,5]-3:C[5]-3:C-4:	N[3,5](Nb[3,3,6]N[3,5]3N[6]2)(N[3,5]Nb[3,3,6]C[5])(C[5]C[5]C)	N[3,5](Nb[3,3,6]N[3,5]3N[6]2)(N[3,5]Nb[3,3,6]C[5])(C[5]C[5]C)	C[5](N[3,5]Nb[3,3,6]N[3,5])(C[5]C[5]H)(CC3)	N[3,5](Nb[3,3,6]N[3,5]3N[6]2)(N[3,5]Nb[3,3,6]C[5])(C[5]C[5]C){1|C<4>,1|H<1>,4|C<3>}	N[3,5](Nb[3,3,6]N[3,5]3N[6]2)(N[3,5]Nb[3,3,6]C[5])(C[5]C[5]C){1|C<4>,1|H<1>,4|C<3>}	C[5](N[3,5]Nb[3,3,6]N[3,5])(C[5]C[5]H)(CC3){1|C<4>,2|N<2>,2|N<3>}	108.4110	0.565	4	108.4110	0.319	4	108.4110	0.319	4	108.4110	0.319	4	108.7008	0.428	15	108.7008	0.428	15
138	138	818	5:SP2_SP2_SP2	N[3,5]	N[3,5]	C[5]	7:3:3:	7:3:3:	3:3:4:	Nb[3,3,6]-7:N[3,5]-3:C[5]-3:	Nb[3,3,6]-7:N[3,5]-3:C[5]-3:	N[3,5]-3:C[5]-3:C-4:	N[3,5](Nb[3,3,6]N[3,5]3N[6]2Cl)(N[3,5]Nb[3,3,6]C[5])(C[5]C[5]C)	N[3,5](Nb[3,3,6]N[3,5]3N[6]2Cl)(N[3,5]Nb[3,3,6]C[5])(C[5]C[5]C)	C[5](N[3,5]Nb[3,3,6]N[3,5])(C[5]C[5]H)(CC3)	N[3,5](Nb[3,3,6]N[3,5]3N[6]2Cl)(N[3,5]Nb[3,3,6]C[5])(C[5]C[5]C){1|C<4>,2|H<1>,4|C<3>}	N[3,5](Nb[3,3,6]N[3,5]3N[6]2Cl)(N[3,5]Nb[3,3,6]C[5])(C[5]C[5]C){1|C<4>,2|H<1>,4|C<3>}	C[5](N[3,5]Nb[3,3,6]N[3,5])(C[5]C[5]H)(CC3){1|Cl<1>,1|C<4>,1|N<2>,3|N<3>}	108.7695	0.926	2	108.7695	0.857	2	108.7695	0.857	2	108.7695	0.857	2	108.7008	0.428	15	108.7008	0.428	15
138	138	818	5:SP2_SP2_SP2	N[3,5]	N[3,5]	C[5]	8:3:3:	8:3:3:	3:3:4:	Nb[3x3]-8:N[3,5]-3:C[5]-3:	Nb[3x3]-8:N[3,5]-3:C[5]-3:	N[3,5]-3:C[5]-3:C-4:	N[3,5](Nb[3x3]N[3,5]5Cl2)(N[3,5]Nb[3x3]C[5])(C[5]C[5]C)	N[3,5](Nb[3x3]N[3,5]5Cl2)(N[3,5]Nb[3x3]C[5])(C[5]C[5]C)	C[5](N[3,5]Nb[3x3]N[3,5])(C[5]C[5]H)(CC3)	N[3,5](Nb[3x3]N[3,5]5Cl2)(N[3,5]Nb[3x3]C[5])(C[5]C[5]C){1|C<4>,1|H<1>,4|C<3>}	N[3,5](Nb[3x3]N[3,5]5Cl2)(N[3,5]Nb[3x3]C[5])(C[5]C[5]C){1|C<4>,1|H<1>,4|C<3>}	C[5](N[3,5]Nb[3x3]N[3,5])(C[5]C[5]H)(CC3){2|Cl<1>,1|C<4>,4|N<3>}	109.0455	0.627	6	109.0455	0.393	6	108.8143	0.464	9	108.8143	0.464	9	108.7008	0.428	15	108.7008	0.428	15
138	138	818	5:SP2_SP2_SP2	N[3,5]	N[3,5]	C[5]	8:3:3:	8:3:3:	3:3:4:	Nb[3x3]-8:N[3,5]-3:C[5]-3:	Nb[3x3]-8:N[3,5]-3:C[5]-3:	N[3,5]-3:C[5]-3:C-4:	N[3,5](Nb[3x3]N[3,5]5N[5a]2)(N[3,5]Nb[3x3]C[5])(C[5]C[5]C)	N[3,5](Nb[3x3]N[3,5]5N[5a]2)(N[3,5]Nb[3x3]C[5])(C[5]C[5]C)	C[5](N[3,5]Nb[3x3]N[3,5])(C[5]C[5]H)(CC3)	N[3,5](Nb[3x3]N[3,5]5N[5a]2)(N[3,5]Nb[3x3]C[5])(C[5]C[5]C){1|C<4>,1|H<1>,2|N<2>,6|C<3>}	N[3,5](Nb[3x3]N[3,5]5N[5a]2)(N[3,5]Nb[3x3]C[5])(C[5]C[5]C){1|C<4>,1|H<1>,2|N<2>,6|C<3>}	C[5](N[3,5]Nb[3x3]N[3,5])(C[5]C[5]H)(CC3){1|C<4>,6|N<3>}	108.3520	0.628	3	108.3520	0.394	3	108.8143	0.464	9	108.8143	0.464	9	108.7008	0.428	15	108.7008	0.428	15
138	138	818	5:SP3_SP2_SP3	N[3,5]	N[3,5]	C[5]	7:3:3:	7:3:3:	3:3:4:	Nb[3,3,6]-7:N[3,5]-3:C[5]-3:	Nb[3,3,6]-7:N[3,5]-3:C[5]-3:	N[3,5]-3:C[5]-3:C-4:	N[3,5](Nb[3,3,6]N[3,5]3N[6]2Cl)(N[3,5]Nb[3,3,6]C[5])(C[5]C[5]C)	N[3,5](Nb[3,3,6]N[3,5]3N[6]2Cl)(N[3,5]Nb[3,3,6]C[5])(C[5]C[5]C)	C[5](N[3,5]Nb[3,3,6]N[3,5])(C[5]C[5]H)(CC3)	N[3,5](Nb[3,3,6]N[3,5]3N[6]2Cl)(N[3,5]Nb[3,3,6]C[5])(C[5]C[5]C){1|C<4>,2|H<1>,4|C<3>}	N[3,5](Nb[3,3,6]N[3,5]3N[6]2Cl)(N[3,5]Nb[3,3,6]C[5])(C[5]C[5]C){1|C<4>,2|H<1>,4|C<3>}	C[5](N[3,5]Nb[3,3,6]N[3,5])(C[5]C[5]H)(CC3){1|Cl<1>,1|C<4>,1|N<2>,3|N<3>}	108.8080	0.530	2	108.8080	0.281	2	108.8080	0.281	2	108.8080	0.281	2	108.8080	0.281	2	108.8080	0.281	2
138	138	881	3:SP2_SP3_SPD5	N[3]	N[3]	Si[3,4]	5:3:3:	5:3:3:	3:3:3:3:4:	Si[3,4]-5:N[3]-3:C[6a]-3:	Si[3,4]-5:N[3]-3:C[6a]-3:	N[3]-3:N[3]-3:N[4]-3:N[4]-3:C-4:	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)	Si[3,4](N[3]C[6a]N[3])2(N[4]C[4]C)2(CC3)	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	Si[3,4](N[3]C[6a]N[3])2(N[4]C[4]C)2(CC3){5|C<3>}	62.9126	0.000	1	62.9126	0.000	1	62.9126	0.000	1	62.9126	0.000	1	62.9126	0.000	1	62.9126	0.000	1
138	138	881	3:SP3_SP2_SPD5	N[3]	N[3]	Si[3,4]	5:3:3:	5:3:3:	3:3:3:3:4:	Si[3,4]-5:N[3]-3:C[6a]-3:	Si[3,4]-5:N[3]-3:C[6a]-3:	N[3]-3:N[3]-3:N[4]-3:N[4]-3:C-4:	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)	Si[3,4](N[3]C[6a]N[3])2(N[4]C[4]C)2(CC3)	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	Si[3,4](N[3]C[6a]N[3])2(N[4]C[4]C)2(CC3){5|C<3>}	66.1155	0.000	1	66.1155	0.000	1	66.1155	0.000	1	66.1155	0.000	1	66.1155	0.000	1	66.1155	0.000	1
138	138	899	0:SP3_SP-NON_SP3	N[3]	N[3]	C	3:2:1:	3:2:1:	3:	N[3]-3:C[3]-2:C-1:	N[3]-3:C[3]-2:C-1:	N[3]-3:	N[3](N[3]C[3]C)(C[3]N[3])(C)	N[3](N[3]C[3]C)(C[3]N[3])(C)	C(N[3]C[3]N[3])	N[3](N[3]C[3]C)(C[3]N[3])(C)	N[3](N[3]C[3]C)(C[3]N[3])(C)	C(N[3]C[3]N[3])	106.1710	0.000	1	106.1710	0.000	1	106.1710	0.000	1	106.1710	0.000	1	106.1710	0.000	1	106.1710	0.000	1
138	138	951	0:SP3_SP-NON_SP3	N[3]	N[3]	H	4:3:1:	4:3:4:	3:	C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:	N[3]-3:	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(H)	N[3](C[3]C[6a]N[3]C)(N[3]C[3]H)(CCHN)	H(N[3]C[3]N[3])	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(H){2|C<3>}	N[3](C[3]C[6a]N[3]C)(N[3]C[3]H)(CCHN){2|C<3>}	H(N[3]C[3]N[3])	109.8680	0.000	1	109.8680	0.000	1	109.8680	0.000	1	109.8680	0.000	1	105.5203	8.520	4	105.5203	8.520	4
138	138	951	0:SP3_SP-NON_SP3	N[3]	N[3]	H	4:3:1:	4:4:3:	3:	C[3]-4:N[3]-3:H-1:	C[3]-4:C[4]-4:N[3]-3:	N[3]-3:	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[4])(H)	N[3](C[3]C[6a]N[3]C)(C[4]C[4]2C)(N[3]C[3]H)	H(N[3]C[3]N[3])	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[4])(H){2|C<3>,3|C<4>}	N[3](C[3]C[6a]N[3]C)(C[4]C[4]2C)(N[3]C[3]H){1|O<2>,2|C<3>,4|H<1>}	H(N[3]C[3]N[3])	103.9050	0.437	2	103.9050	0.191	2	103.9050	0.191	2	104.0710	0.178	3	105.5203	8.520	4	105.5203	8.520	4
138	138	951	0:SP3_SP-NON_SP3	N[3]	N[3]	H	4:3:1:	4:4:3:	3:	C[3]-4:N[3]-3:H-1:	C[3]-4:C[6]-4:N[3]-3:	N[3]-3:	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[6])(H)	N[3](C[3]C[6a]N[3]C)(C[6]C[6]2H)(N[3]C[3]H)	H(N[3]C[3]N[3])	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[6])(H){1|H<1>,2|C<3>,2|C<4>}	N[3](C[3]C[6a]N[3]C)(C[6]C[6]2H)(N[3]C[3]H){2|C<3>,2|C<4>,4|H<1>}	H(N[3]C[3]N[3])	104.4030	0.000	1	104.4030	0.000	1	104.4030	0.000	1	104.0710	0.178	3	105.5203	8.520	4	105.5203	8.520	4
138	198	198	3:SP3_SPD5_SPD5	N[3]	Ga[3,3,5]	Ga[3,3,5]	5:5:4:	5:3:3:3:3:	5:3:3:3:3:	Ga[3,3,5]-5:Ga[3,3,5]-5:Si-4:	Ga[3,3,5]-5:N[3]-3:N[3]-3:N[5]-3:N[5]-3:	Ga[3,3,5]-5:N[3]-3:N[3]-3:N[5]-3:N[5]-3:	N[3](Ga[3,3,5]Ga[3,3,5]N[3]N[5]2)2(SiC3)	Ga[3,3,5](Ga[3,3,5]N[3]2N[5]2)(N[3]Ga[3,3,5]Si)2(N[5]C[6a]C[5])2	Ga[3,3,5](Ga[3,3,5]N[3]2N[5]2)(N[3]Ga[3,3,5]Si)2(N[5]C[6a]C[5])2	N[3](Ga[3,3,5]Ga[3,3,5]N[3]N[5]2)2(SiC3){1|Si<4>,8|C<3>}	Ga[3,3,5](Ga[3,3,5]N[3]2N[5]2)(N[3]Ga[3,3,5]Si)2(N[5]C[6a]C[5])2{2|H<1>,8|C<3>}	Ga[3,3,5](Ga[3,3,5]N[3]2N[5]2)(N[3]Ga[3,3,5]Si)2(N[5]C[6a]C[5])2{2|H<1>,8|C<3>}	89.4498	0.221	2	89.4498	0.049	2	89.4498	0.049	2	89.4498	0.049	2	89.4498	0.049	2	89.4498	0.049	2
138	198	490	0:SP2_SP3_SPD5	N[3]	Ga[3,3,4]	C	5:4:4:	4:4:4:3:1:	3:4:4:4:	Ga[3,3,4]-5:B[3,3]-4:C-4:	B[3,3]-4:N[3,4]-4:N[4]-4:N[3]-3:Cl-1:	N[3]-3:C-4:C-4:C-4:	N[3](Ga[3,3,4]B[3,3]N[3,4]N[4]Cl)(B[3,3]Ga[3,3,4]N[3,4]C[6a])(CC3)	Ga[3,3,4](B[3,3]N[3,4]C[6a]N[3])(N[3,4]B[3,3]Ga[4]C)(N[4]Ga[4]CH)(N[3]B[3,3]C)(Cl)	C(N[3]Ga[3,3,4]B[3,3])(CH3)3	N[3](Ga[3,3,4]B[3,3]N[3,4]N[4]Cl)(B[3,3]Ga[3,3,4]N[3,4]C[6a])(CC3){1|Ga<4>,1|H<1>,2|C<3>,2|C<4>}	Ga[3,3,4](B[3,3]N[3,4]C[6a]N[3])(N[3,4]B[3,3]Ga[4]C)(N[4]Ga[4]CH)(N[3]B[3,3]C)(Cl){2|Cl<1>,2|C<3>}	C(N[3]Ga[3,3,4]B[3,3])(CH3)3	130.3560	0.000	1	130.3560	0.000	1	130.3560	0.000	1	130.3560	0.000	1	130.3560	0.000	1	130.3560	0.000	1
138	198	490	0:SP3_SP3_SPD5	N[3]	Ga[3,3,4]	C	4:5:4:	4:4:4:3:1:	3:4:4:4:	B[3,3]-4:Ga[3,3,4]-5:C-4:	N[3,4]-4:N[3,4]-4:B[3,3]-4:N[3]-3:Cl-1:	N[3]-3:C-4:C-4:C-4:	N[3](B[3,3]Ga[3,3,4]N[3,4]C[6a])(Ga[3,3,4]B[3,3]N[3,4]2Cl)(CC3)	Ga[3,3,4](N[3,4]Ga[3,3,4]B[3,3]C)2(B[3,3]N[3,4]C[6a]N[3])(N[3]B[3,3]C)(Cl)	C(N[3]Ga[3,3,4]B[3,3])(CH3)3	N[3](B[3,3]Ga[3,3,4]N[3,4]C[6a])(Ga[3,3,4]B[3,3]N[3,4]2Cl)(CC3){1|Ga<5>,1|B<4>,2|C<3>,2|C<4>}	Ga[3,3,4](N[3,4]Ga[3,3,4]B[3,3]C)2(B[3,3]N[3,4]C[6a]N[3])(N[3]B[3,3]C)(Cl){1|Cl<1>,1|N<3>,3|C<3>}	C(N[3]Ga[3,3,4]B[3,3])(CH3)3	133.8010	0.000	1	133.8010	0.000	1	133.8010	0.000	1	133.8010	0.000	1	133.8010	0.000	1	133.8010	0.000	1
138	198	654	3:SP2_SP3_SPD5	N[3]	Ga[3,3,4]	B[3,3]	5:4:4:	4:4:4:3:1:	5:4:3:3:	Ga[3,3,4]-5:B[3,3]-4:C-4:	B[3,3]-4:N[3,4]-4:N[4]-4:N[3]-3:Cl-1:	Ga[3,3,4]-5:N[3,4]-4:N[3]-3:C[6a]-3:	N[3](Ga[3,3,4]B[3,3]N[3,4]N[4]Cl)(B[3,3]Ga[3,3,4]N[3,4]C[6a])(CC3)	Ga[3,3,4](B[3,3]N[3,4]C[6a]N[3])(N[3,4]B[3,3]Ga[4]C)(N[4]Ga[4]CH)(N[3]B[3,3]C)(Cl)	B[3,3](Ga[3,3,4]N[3,4]N[3]N[4]Cl)(N[3,4]Ga[3,3,4]Ga[4]C)(N[3]Ga[3,3,4]C)(C[6a]C[6a]2)	N[3](Ga[3,3,4]B[3,3]N[3,4]N[4]Cl)(B[3,3]Ga[3,3,4]N[3,4]C[6a])(CC3){1|Ga<4>,1|H<1>,2|C<3>,2|C<4>}	Ga[3,3,4](B[3,3]N[3,4]C[6a]N[3])(N[3,4]B[3,3]Ga[4]C)(N[4]Ga[4]CH)(N[3]B[3,3]C)(Cl){2|Cl<1>,2|C<3>}	B[3,3](Ga[3,3,4]N[3,4]N[3]N[4]Cl)(N[3,4]Ga[3,3,4]Ga[4]C)(N[3]Ga[3,3,4]C)(C[6a]C[6a]2){2|Cl<1>,1|C<4>,2|C<3>,3|H<1>}	94.7748	0.000	1	94.7748	0.000	1	94.7748	0.000	1	94.7748	0.000	1	94.7748	0.000	1	94.7748	0.000	1
138	198	654	3:SP3_SP3_SPD5	N[3]	Ga[3,3,4]	B[3,3]	4:5:4:	4:4:4:3:1:	5:4:3:3:	B[3,3]-4:Ga[3,3,4]-5:C-4:	N[3,4]-4:N[3,4]-4:B[3,3]-4:N[3]-3:Cl-1:	Ga[3,3,4]-5:N[3,4]-4:N[3]-3:C[6a]-3:	N[3](B[3,3]Ga[3,3,4]N[3,4]C[6a])(Ga[3,3,4]B[3,3]N[3,4]2Cl)(CC3)	Ga[3,3,4](N[3,4]Ga[3,3,4]B[3,3]C)2(B[3,3]N[3,4]C[6a]N[3])(N[3]B[3,3]C)(Cl)	B[3,3](Ga[3,3,4]N[3,4]2N[3]Cl)(N[3,4]Ga[3,3,4]2C)(N[3]Ga[3,3,4]C)(C[6a]C[6a]2)	N[3](B[3,3]Ga[3,3,4]N[3,4]C[6a])(Ga[3,3,4]B[3,3]N[3,4]2Cl)(CC3){1|Ga<5>,1|B<4>,2|C<3>,2|C<4>}	Ga[3,3,4](N[3,4]Ga[3,3,4]B[3,3]C)2(B[3,3]N[3,4]C[6a]N[3])(N[3]B[3,3]C)(Cl){1|Cl<1>,1|N<3>,3|C<3>}	B[3,3](Ga[3,3,4]N[3,4]2N[3]Cl)(N[3,4]Ga[3,3,4]2C)(N[3]Ga[3,3,4]C)(C[6a]C[6a]2){1|Cl<1>,1|B<4>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	94.0876	0.000	1	94.0876	0.000	1	94.0876	0.000	1	94.0876	0.000	1	94.0876	0.000	1	94.0876	0.000	1
138	198	880	0:SP3_SP3_SPD5	N[3]	Ga[3,3,5]	Si	5:5:4:	5:3:3:3:3:	3:4:4:4:	Ga[3,3,5]-5:Ga[3,3,5]-5:Si-4:	Ga[3,3,5]-5:N[3]-3:N[3]-3:N[5]-3:N[5]-3:	N[3]-3:C-4:C-4:C-4:	N[3](Ga[3,3,5]Ga[3,3,5]N[3]N[5]2)2(SiC3)	Ga[3,3,5](Ga[3,3,5]N[3]2N[5]2)(N[3]Ga[3,3,5]Si)2(N[5]C[6a]C[5])2	Si(N[3]Ga[3,3,5]2)(CH3)3	N[3](Ga[3,3,5]Ga[3,3,5]N[3]N[5]2)2(SiC3){1|Si<4>,8|C<3>}	Ga[3,3,5](Ga[3,3,5]N[3]2N[5]2)(N[3]Ga[3,3,5]Si)2(N[5]C[6a]C[5])2{2|H<1>,8|C<3>}	Si(N[3]Ga[3,3,5]2)(CH3)3	134.4165	1.875	4	134.4165	3.517	4	134.4165	3.517	4	134.4165	3.517	4	134.4165	3.517	4	134.4165	3.517	4
138	217	486	0:SP3_SP2_SP3	N[3]	N[6a]	C[3,6]	4:4:3:	3:3:3:	4:3:3:1:	C[3,6]-4:C[3,6]-4:N[6a]-3:	C[6a]-3:C[6a]-3:N[3]-3:	C[3,6]-4:N[3]-3:C[6]-3:H-1:	N[3](C[3,6]C[3,6]C[6]H)2(N[6a]C[6a]2)	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3,6]2)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]H)(H)	N[3](C[3,6]C[3,6]C[6]H)2(N[6a]C[6a]2){1|N<2>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3,6]2){1|C<4>,2|H<1>,3|C<3>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]H)(H){1|C<4>,2|C<3>,3|H<1>}	119.4150	0.000	1	119.4150	0.000	1	119.4150	0.000	1	119.4150	0.000	1	119.4365	0.001	2	114.9187	9.801	10
138	217	486	0:SP3_SP2_SP3	N[3]	N[6a]	C[3,6]	4:4:3:	3:3:3:	4:3:4:1:	C[3,6]-4:C[3,6]-4:N[6a]-3:	C[6a]-3:C[6a]-3:N[3]-3:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	N[3](C[3,6]C[3,6]C[6]H)2(N[6a]C[6a]2)	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3,6]2)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]HH)(H)	N[3](C[3,6]C[3,6]C[6]H)2(N[6a]C[6a]2){1|N<2>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3,6]2){1|C<4>,2|H<1>,3|C<3>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]HH)(H){3|C<3>,3|H<1>}	119.4580	0.000	1	119.4580	0.000	1	119.4580	0.000	1	119.4580	0.000	1	119.4365	0.001	2	114.9187	9.801	10
138	217	486	0:SP3_SP2_SP3	N[3]	N[6a]	C[3]	3:4:4:	3:3:3:	3:4:3:1:	N[6a]-3:C[3]-4:C[3]-4:	C[6a]-3:C[6a]-3:N[3]-3:	N[3]-3:C[3]-4:C-3:H-1:	N[3](N[6a]C[6a]2)(C[3]C[3]CH)2	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3]2)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCH)(H)	N[3](N[6a]C[6a]2)(C[3]C[3]CH)2{1|C<3>,1|C<4>,1|N<2>,1|O<1>}	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3]2){1|C<4>,2|H<1>,3|C<3>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCH)(H){2|C<3>}	113.1060	0.000	1	113.1060	0.000	1	113.1060	0.000	1	113.1060	0.000	1	113.7892	5.312	8	114.9187	9.801	10
138	217	486	0:SP3_SP2_SP3	N[3]	N[6a]	C[3]	3:4:4:	3:3:3:	3:4:4:1:	N[6a]-3:C[3]-4:C[3]-4:	C[6a]-3:C[6a]-3:N[3]-3:	N[3]-3:C[3]-4:C-4:H-1:	N[3](N[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3]2)	C[3](N[3]N[6a]C[3])(C[3]N[3]CC)(CH3)(H)	N[3](N[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3]2){1|H<1>,2|C<3>,3|C<4>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CC)(CH3)(H){2|C<3>}	115.1100	0.000	1	115.1100	0.000	1	112.9433	2.227	4	112.9433	2.227	4	113.7892	5.312	8	114.9187	9.801	10
138	217	486	0:SP3_SP2_SP3	N[3]	N[6a]	C[3]	3:4:4:	3:3:3:	3:4:4:1:	N[6a]-3:C[3]-4:C[3]-4:	C[6a]-3:C[6a]-3:N[3]-3:	N[3]-3:C[3]-4:C-4:H-1:	N[3](N[6a]C[6a]2)(C[3]C[3]CH)2	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3]2)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHH)(H)	N[3](N[6a]C[6a]2)(C[3]C[3]CH)2{1|C<3>,1|C<4>,1|N<2>,1|O<1>}	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3]2){1|C<4>,2|H<1>,3|C<3>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHH)(H){2|C<3>}	112.0960	0.000	1	112.0960	0.000	1	112.9433	2.227	4	112.9433	2.227	4	113.7892	5.312	8	114.9187	9.801	10
138	217	486	0:SP3_SP2_SP3	N[3]	N[6a]	C[3]	3:4:4:	3:3:3:	3:4:4:1:	N[6a]-3:C[3]-4:C[3]-4:	C[6a]-3:C[6a]-3:N[3]-3:	N[3]-3:C[3]-4:C-4:H-1:	N[3](N[6a]C[6a]2)(C[3]C[3]CH)2	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3]2)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(H)	N[3](N[6a]C[6a]2)(C[3]C[3]CH)2{1|C<3>,1|C<4>,1|N<2>,1|O<1>}	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3]2){2|C<3>,2|C<4>,2|H<1>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(H){2|C<3>}	111.8370	0.000	1	111.8370	0.000	1	112.9433	2.227	4	112.9433	2.227	4	113.7892	5.312	8	114.9187	9.801	10
138	217	486	0:SP3_SP2_SP3	N[3]	N[6a]	C[3]	3:4:4:	3:3:3:	3:4:4:1:	N[6a]-3:C[3]-4:C[3]-4:	C[6a]-3:C[6a]-3:N[3]-3:	N[3]-3:C[3]-4:C-4:H-1:	N[3](N[6a]C[6a]2)(C[3]C[3]CH)2	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3]2)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CH3)(H)	N[3](N[6a]C[6a]2)(C[3]C[3]CH)2{1|C<3>,1|C<4>,1|N<2>,1|O<1>}	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3]2){2|C<3>,2|C<4>,2|H<1>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CH3)(H){2|C<3>}	112.7300	0.000	1	112.7300	0.000	1	112.9433	2.227	4	112.9433	2.227	4	113.7892	5.312	8	114.9187	9.801	10
138	217	486	0:SP3_SP2_SP3	N[3]	N[6a]	C[3]	3:4:4:	3:3:3:	3:4:4:4:	N[6a]-3:C[3]-4:C[3]-4:	C[6a]-3:C[6a]-3:N[3]-3:	N[3]-3:C[3]-4:C-4:C-4:	N[3](N[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3]2)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(CH3)	N[3](N[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3]2){1|H<1>,2|C<3>,3|C<4>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(CH3){2|C<3>}	117.5370	0.000	1	117.5370	0.000	1	117.5370	0.000	1	117.5370	0.000	1	113.7892	5.312	8	114.9187	9.801	10
138	217	486	0:SP3_SP2_SP3	N[3]	N[6a]	C[3]	4:3:4:	3:3:3:	3:3:4:1:	C[3]-4:N[6a]-3:C[3]-4:	C[6a]-3:C[6a]-3:N[3]-3:	N[3]-3:C[6a]-3:C[3]-4:H-1:	N[3](C[3]C[6a]C[3]H)(N[6a]C[6a]2)(C[3]C[3]CH)	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3]2)	C[3](N[3]N[6a]C[3])(C[6a]C[6a]2)(C[3]N[3]CH)(H)	N[3](C[3]C[6a]C[3]H)(N[6a]C[6a]2)(C[3]C[3]CH){1|C<4>,1|N<2>,1|O<1>,3|C<3>}	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3]2){1|C<4>,2|H<1>,3|C<3>}	C[3](N[3]N[6a]C[3])(C[6a]C[6a]2)(C[3]N[3]CH)(H){2|H<1>,4|C<3>}	116.5060	0.000	1	116.5060	0.000	1	116.5060	0.000	1	116.5060	0.000	1	113.7892	5.312	8	114.9187	9.801	10
138	217	486	0:SP3_SP2_SP3	N[3]	N[6a]	C[3]	4:3:4:	3:3:3:	4:3:4:1:	C[3]-4:N[6a]-3:C[3]-4:	C[6a]-3:C[6a]-3:N[3]-3:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[6a]C[3]H)(N[6a]C[6a]2)(C[3]C[3]CH)	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3]2)	C[3](C[3]C[6a]N[3]H)(N[3]N[6a]C[3])(CClHH)(H)	N[3](C[3]C[6a]C[3]H)(N[6a]C[6a]2)(C[3]C[3]CH){1|C<4>,1|N<2>,1|O<1>,3|C<3>}	N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(N[3]C[3]2){1|C<4>,2|H<1>,3|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]N[6a]C[3])(CClHH)(H){4|C<3>}	111.3920	0.000	1	111.3920	0.000	1	111.3920	0.000	1	111.3920	0.000	1	113.7892	5.312	8	114.9187	9.801	10
138	362	486	3:SP3_SP3_SPD6	N[3]	C[3,3]	C[3,3]	6:4:4:	4:3:2:1:1:1:	6:3:2:1:	C[3,3]-6:C[3,3]-4:C-4:	C[3,3]-4:N[3]-3:H[3]-2:H-1:H-1:H-1:	C[3,3]-6:N[3]-3:H[3]-2:O-1:	N[3](C[3,3]C[3,3]H[3]H3)(C[3,3]C[3,3]H[3]O)(CH3)	C[3,3](C[3,3]H[3]N[3]O)(N[3]C[3,3]C)(H[3]C[3,3])(H)3	C[3,3](C[3,3]H[3]N[3]H3)(N[3]C[3,3]C)(H[3]C[3,3])(O)	N[3](C[3,3]C[3,3]H[3]H3)(C[3,3]C[3,3]H[3]O)(CH3)	C[3,3](C[3,3]H[3]N[3]O)(N[3]C[3,3]C)(H[3]C[3,3])(H)3	C[3,3](C[3,3]H[3]N[3]H3)(N[3]C[3,3]C)(H[3]C[3,3])(O)	54.9156	0.000	1	54.9156	0.000	1	54.9156	0.000	1	54.9156	0.000	1	54.9156	0.000	1	54.9156	0.000	1
138	362	490	0:SP3_SP3_SPD6	N[3]	C[3,3]	C	6:4:4:	4:3:2:1:1:1:	3:1:1:1:	C[3,3]-6:C[3,3]-4:C-4:	C[3,3]-4:N[3]-3:H[3]-2:H-1:H-1:H-1:	N[3]-3:H-1:H-1:H-1:	N[3](C[3,3]C[3,3]H[3]H3)(C[3,3]C[3,3]H[3]O)(CH3)	C[3,3](C[3,3]H[3]N[3]O)(N[3]C[3,3]C)(H[3]C[3,3])(H)3	C(N[3]C[3,3]2)(H)3	N[3](C[3,3]C[3,3]H[3]H3)(C[3,3]C[3,3]H[3]O)(CH3)	C[3,3](C[3,3]H[3]N[3]O)(N[3]C[3,3]C)(H[3]C[3,3])(H)3	C(N[3]C[3,3]2)(H)3	139.6130	0.000	1	139.6130	0.000	1	139.6130	0.000	1	139.6130	0.000	1	139.6130	0.000	1	139.6130	0.000	1
138	362	902	3:SP2_SP2_SPD6	N[3,3,6]	C[6x3]	C[3,3,6]	6:3:3:	3:3:3:3:3:3:	6:3:3:	C[6x3]-6:C[3,3,6]-3:C[3,3,6]-3:	C[3,3,6]-3:C[3,3,6]-3:C[3,3,6]-3:C[3,3,6]-3:N[3,3,6]-3:N[3,3,6]-3:	C[6x3]-6:C[3,3,6]-3:N[3,3,6]-3:	N[3,3,6](C[6x3]C[3,3,6]4N[3,3,6])(C[3,3,6]C[3,3,6]C[6x3])2	C[6x3](C[3,3,6]C[3,3,6]N[3,3,6])4(N[3,3,6]C[3,3,6]2)2	C[3,3,6](C[6x3]C[3,3,6]3N[3,3,6]2)(C[3,3,6]N[3,3,6]C[6x3])(N[3,3,6]C[3,3,6]C[6x3])	N[3,3,6](C[6x3]C[3,3,6]4N[3,3,6])(C[3,3,6]C[3,3,6]C[6x3])2	C[6x3](C[3,3,6]C[3,3,6]N[3,3,6])4(N[3,3,6]C[3,3,6]2)2	C[3,3,6](C[6x3]C[3,3,6]3N[3,3,6]2)(C[3,3,6]N[3,3,6]C[6x3])(N[3,3,6]C[3,3,6]C[6x3])	58.9967	0.044	2	58.9967	0.002	2	58.9967	0.002	2	58.9967	0.002	2	58.9967	0.002	2	58.9967	0.002	2
138	366	880	0:SP3_SP3_SPD5	N[3]	P[3,3]	Si	10:5:4:	10:3:3:1:1:	3:4:4:4:	Nb[6x3]-10:P[3,3]-5:Si-4:	Nb[6x3]-10:N[3,3]-3:N[3]-3:Cl-1:Cl-1:	N[3]-3:C-4:C-4:C-4:	N[3](Nb[6x3]Nb[4x3]N[3,3]2P[3,3]2N[3]Cl3)(P[3,3]Nb[6x3]N[3,3]Cl2)(SiC3)	P[3,3](Nb[6x3]Nb[4x3]N[3,3]2P[3,3]N[3]2Cl3)(N[3,3]Nb[4x3]Nb[6x3])(N[3]Nb[6x3]Si)(Cl)2	Si(N[3]Nb[6x3]P[3,3])(CH3)3	N[3](Nb[6x3]Nb[4x3]N[3,3]2P[3,3]2N[3]Cl3)(P[3,3]Nb[6x3]N[3,3]Cl2)(SiC3){1|Si<4>,4|Cl<1>,1|P<5>,2|N<3>}	P[3,3](Nb[6x3]Nb[4x3]N[3,3]2P[3,3]N[3]2Cl3)(N[3,3]Nb[4x3]Nb[6x3])(N[3]Nb[6x3]Si)(Cl)2{1|Si<4>,4|Cl<1>,1|P<5>,2|N<3>}	Si(N[3]Nb[6x3]P[3,3])(CH3)3	128.4045	1.658	2	128.4045	2.750	2	128.4045	2.750	2	128.4045	2.750	2	129.8603	2.689	8	129.8603	2.689	8
138	366	880	0:SP3_SP3_SPD5	N[3]	P[3,3]	Si	7:5:4:	7:3:3:1:1:	3:4:4:4:	Nb[3,3,6]-7:P[3,3]-5:Si-4:	Nb[3,3,6]-7:N[3]-3:N[3]-3:Cl-1:Cl-1:	N[3]-3:C-4:C-4:C-4:	N[3](Nb[3,3,6]P[3,3]Cl[6]N[3]N[6]Cl2)(P[3,3]Nb[3,3,6]N[3]Cl2)(SiC3)	P[3,3](Nb[3,3,6]Cl[6]N[3]2N[6]Cl2)(N[3]Nb[3,3,6]Si)2(Cl)2	Si(N[3]Nb[3,3,6]P[3,3])(CH3)3	N[3](Nb[3,3,6]P[3,3]Cl[6]N[3]N[6]Cl2)(P[3,3]Nb[3,3,6]N[3]Cl2)(SiC3){1|Nb<7>,1|Si<4>,1|P<4>}	P[3,3](Nb[3,3,6]Cl[6]N[3]2N[6]Cl2)(N[3]Nb[3,3,6]Si)2(Cl)2{1|Nb<7>,1|P<4>}	Si(N[3]Nb[3,3,6]P[3,3])(CH3)3	131.5415	0.927	2	131.5415	0.859	2	131.5415	0.859	2	130.8647	2.303	4	129.8603	2.689	8	129.8603	2.689	8
138	366	880	0:SP3_SP3_SPD5	N[3]	P[3,3]	Si	7:5:4:	7:3:3:1:1:	3:4:4:4:	Nb[3,3]-7:P[3,3]-5:Si-4:	Nb[3,3]-7:N[3]-3:N[3]-3:Cl-1:Cl-1:	N[3]-3:C-4:C-4:C-4:	N[3](Nb[3,3]P[3,3]N[3]Cl4)(P[3,3]Nb[3,3]N[3]Cl2)(SiC3)	P[3,3](Nb[3,3]N[3]2Cl4)(N[3]Nb[3,3]Si)2(Cl)2	Si(N[3]Nb[3,3]P[3,3])(CH3)3	N[3](Nb[3,3]P[3,3]N[3]Cl4)(P[3,3]Nb[3,3]N[3]Cl2)(SiC3){1|Si<4>}	P[3,3](Nb[3,3]N[3]2Cl4)(N[3]Nb[3,3]Si)2(Cl)2	Si(N[3]Nb[3,3]P[3,3])(CH3)3	130.1880	2.053	2	130.1880	4.217	2	130.1880	4.217	2	130.8647	2.303	4	129.8603	2.689	8	129.8603	2.689	8
138	366	880	0:SP3_SP3_SPD5	N[3]	P[3,3]	Si	8:5:4:	8:3:3:1:1:	3:4:4:4:	Nb[4x3]-8:P[3,3]-5:Si-4:	Nb[4x3]-8:N[3]-3:N[3]-3:Cl-1:Cl-1:	N[3]-3:C-4:C-4:C-4:	N[3](Nb[4x3]Nb[6x3]N[3,3]2P[3,3]N[3]Cl2)(P[3,3]Nb[4x3]N[3]Cl2)(SiC3)	P[3,3](Nb[4x3]Nb[6x3]N[3,3]2N[3]2Cl2)(N[3]Nb[4x3]Si)2(Cl)2	Si(N[3]Nb[4x3]P[3,3])(CH3)3	N[3](Nb[4x3]Nb[6x3]N[3,3]2P[3,3]N[3]Cl2)(P[3,3]Nb[4x3]N[3]Cl2)(SiC3){1|Si<4>,3|Cl<1>,2|N<3>,2|P<5>}	P[3,3](Nb[4x3]Nb[6x3]N[3,3]2N[3]2Cl2)(N[3]Nb[4x3]Si)2(Cl)2{3|Cl<1>,2|N<3>,2|P<5>}	Si(N[3]Nb[4x3]P[3,3])(CH3)3	129.3070	0.526	2	129.3070	0.277	2	129.3070	0.277	2	129.3070	0.277	2	129.8603	2.689	8	129.8603	2.689	8
138	466	486	0:SP3_SP3_SP3	N[3,6,6]	C[6,6]	C[3,3]	7:4:4:	3:4:1:1:	7:3:3:2:	Nb[3,3,3x6]-7:C[3,3]-4:C[6,6]-4:	N[3,6,6]-3:C[3x6]-4:H-1:H-1:	Nb[3,3,3x6]-7:N[3,6,6]-3:N[3]-3:O-2:	N[3,6,6](Nb[3,3,3x6]C[3,3]N[3x6]N[6,6]N[3]ClN)(C[3,3]Nb[3,3,3x6]N[3]O)(C[6,6]C[3x6]HH)	C[6,6](N[3,6,6]Nb[3,3,3x6]C[3,3])(C[3x6]C[3x6]C[6,6]C)(H)2	C[3,3](Nb[3,3,3x6]N[3,6,6]N[3x6]N[6,6]N[3]ClN)(N[3,6,6]Nb[3,3,3x6]C[6,6])(N[3]Nb[3,3,3x6]C)(OSi)	N[3,6,6](Nb[3,3,3x6]C[3,3]N[3x6]N[6,6]N[3]ClN)(C[3,3]Nb[3,3,3x6]N[3]O)(C[6,6]C[3x6]HH){1|Si<4>,2|C<3>,3|C<4>}	C[6,6](N[3,6,6]Nb[3,3,3x6]C[3,3])(C[3x6]C[3x6]C[6,6]C)(H)2{1|Cl<1>,1|C<3>,1|N<2>,1|O<2>,2|H<1>,3|N<3>}	C[3,3](Nb[3,3,3x6]N[3,6,6]N[3x6]N[6,6]N[3]ClN)(N[3,6,6]Nb[3,3,3x6]C[6,6])(N[3]Nb[3,3,3x6]C)(OSi){1|Si<4>,2|C<3>,2|C<4>,2|H<1>}	122.4005	0.600	4	122.4005	0.361	4	122.4005	0.361	4	122.4005	0.361	4	122.4005	0.361	4	118.9429	10.437	17
138	466	486	0:SP3_SP3_SP3	N[3,6]	C[6]	C[3,6]	4:4:4:	3:4:4:4:	4:3:4:1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:	N[3,6]-3:C[6]-4:C-4:C-4:	C[3,6,6]-4:N[3,6]-3:C[6]-4:H-1:	N[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]CC)	C[6](N[3,6]C[3,6,6]C[3,6])(C[6]O[6]HH)(CH3)2	C[3,6](C[3,6,6]N[3,6]C[6]2)(N[3,6]C[3,6,6]C[6])(C[6]O[6]HH)(H)	N[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]CC){1|C<4>,1|O<1>,2|O<2>,6|H<1>}	C[6](N[3,6]C[3,6,6]C[3,6])(C[6]O[6]HH)(CH3)2{1|C<3>,1|H<1>,2|C<4>}	C[3,6](C[3,6,6]N[3,6]C[6]2)(N[3,6]C[3,6,6]C[6])(C[6]O[6]HH)(H){1|O<1>,1|O<2>,2|H<1>,4|C<4>}	118.1190	0.000	1	118.1190	0.000	1	118.1190	0.000	1	118.1190	0.000	1	118.1190	0.000	1	118.9429	10.437	17
138	466	486	0:SP3_SP3_SP3	N[3,6]	C[6]	C[3]	4:4:4:	3:2:4:2:	4:3:1:1:	C[3,6]-4:C[3]-4:C[6]-4:	N[3,6]-3:O[6]-2:C-4:C-2:	C[3,6]-4:N[3,6]-3:H-1:H-1:	N[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]O[6]CC)	C[6](N[3,6]C[3,6]C[3])(O[6]C[6])(CCl3)(CN)	C[3](C[3,6]N[3,6]C[6a]C[6])(N[3,6]C[3,6]C[6])(H)2	N[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]O[6]CC){1|C<4>,2|C<3>,2|H<1>}	C[6](N[3,6]C[3,6]C[3])(O[6]C[6])(CCl3)(CN){1|C<3>,1|C<4>,4|H<1>}	C[3](C[3,6]N[3,6]C[6a]C[6])(N[3,6]C[3,6]C[6])(H)2{1|C<2>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	117.7040	1.803	2	117.7040	3.251	2	117.7040	3.251	2	117.7040	3.251	2	116.1438	3.508	6	118.9429	10.437	17
138	466	486	0:SP3_SP3_SP3	N[3,6]	C[6]	C[3]	4:4:4:	3:3:3:1:	4:3:1:1:	C[3,6]-4:C[6]-4:C[3]-4:	N[3,6]-3:C[6a]-3:C[6]-3:H-1:	C[3,6]-4:N[3,6]-3:H-1:H-1:	N[3,6](C[3,6]C[3]C[6]C)(C[6]C[6a]C[6]H)(C[3]C[3,6]HH)	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]C[6]H)(H)	C[3](C[3,6]N[3,6]C[6]C)(N[3,6]C[3,6]C[6])(H)2	N[3,6](C[3,6]C[3]C[6]C)(C[6]C[6a]C[6]H)(C[3]C[3,6]HH){2|H<1>,4|C<3>}	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]C[6]H)(H){1|C<4>,3|C<3>,5|H<1>}	C[3](C[3,6]N[3,6]C[6]C)(N[3,6]C[3,6]C[6])(H)2{2|H<1>,4|C<3>}	115.3560	0.000	1	115.3560	0.000	1	115.3560	0.000	1	115.3560	0.000	1	116.1438	3.508	6	118.9429	10.437	17
138	466	486	0:SP3_SP3_SP3	N[3,6]	C[6]	C[3]	4:4:4:	3:3:4:3:	4:3:1:1:	C[3,6]-4:C[6]-4:C[3]-4:	N[3,6]-3:C[6a]-3:C[6]-4:C-3:	C[3,6]-4:N[3,6]-3:H-1:H-1:	N[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]HH)	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]O[6]HH)(COO)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2	N[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]HH){1|O<2>,3|C<3>,3|H<1>}	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]O[6]HH)(COO){1|C<4>,2|C<3>,5|H<1>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	117.5220	0.000	1	117.5220	0.000	1	117.5220	0.000	1	117.5220	0.000	1	116.1438	3.508	6	118.9429	10.437	17
138	466	486	0:SP3_SP3_SP3	N[3,6]	C[6]	C[3]	4:4:4:	3:4:1:1:	4:3:3:1:	C[3]-4:C[3,6]-4:C[6]-4:	N[3,6]-3:C[6]-4:H-1:H-1:	C[3,6]-4:N[3,6]-3:C[6a]-3:H-1:	N[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)	C[6](N[3,6]C[3,6]C[3])(C[6]O[6]HH)(H)2	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(C[6a]C[6a]2)(H)	N[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](N[3,6]C[3,6]C[3])(C[6]O[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(C[6a]C[6a]2)(H){2|C<3>,2|C<4>,2|O<2>,4|H<1>}	114.2885	0.135	2	114.2885	0.018	2	114.2885	0.018	2	114.2885	0.018	2	116.1438	3.508	6	118.9429	10.437	17
138	466	486	0:SP3_SP3_SP3	N[3]	C[6]	C[3,6]	4:5:4:	3:4:4:1:	3:5:4:4:	C[3,6]-4:Nb[3]-5:C[6]-4:	N[3]-3:C[6]-4:C[6]-4:H-1:	N[3]-3:Nb[3]-5:C[6]-4:C[6]-4:	N[3](C[3,6]Nb[3]C[6]2)(Nb[3]C[3,6]HNN)(C[6]C[6]2H)	C[6](N[3]C[3,6]Nb[3])(C[6]C[6]HH)2(H)	C[3,6](N[3]Nb[3]C[6])(Nb[3]N[3]HNN)(C[6]C[6]HH)2	N[3](C[3,6]Nb[3]C[6]2)(Nb[3]C[3,6]HNN)(C[6]C[6]2H){4|C<4>,8|H<1>}	C[6](N[3]C[3,6]Nb[3])(C[6]C[6]HH)2(H){2|N<3>,3|C<4>,5|H<1>}	C[3,6](N[3]Nb[3]C[6])(Nb[3]N[3]HNN)(C[6]C[6]HH)2{3|C<4>,5|H<1>}	125.0710	0.000	1	125.0710	0.000	1	125.0710	0.000	1	125.0710	0.000	1	125.0710	0.000	1	118.9429	10.437	17
138	466	486	0:SP3_SP3_SP3	N[3]	C[6]	C[3]	4:4:3:	3:4:4:1:	3:3:3:4:	C[3]-4:C[6]-4:N[3]-3:	N[3]-3:C[6]-4:C[6]-4:H-1:	N[3]-3:C[6a]-3:N[3]-3:C-4:	N[3](C[3]C[6a]N[3]C)(C[6]C[6]2H)(N[3]C[3]H)	C[6](N[3]C[3]N[3])(C[6]C[6]HH)2(H)	C[3](N[3]C[6]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3)	N[3](C[3]C[6a]N[3]C)(C[6]C[6]2H)(N[3]C[3]H){2|C<3>,2|C<4>,4|H<1>}	C[6](N[3]C[3]N[3])(C[6]C[6]HH)2(H){1|C<3>,2|C<4>,5|H<1>}	C[3](N[3]C[6]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3){2|C<3>,2|C<4>,3|H<1>}	115.8410	0.000	1	115.8410	0.000	1	115.8410	0.000	1	115.8410	0.000	1	118.4748	3.553	5	118.9429	10.437	17
138	466	486	0:SP3_SP3_SP3	N[3]	C[6]	C[3]	4:4:4:	4:4:3:1:	3:3:4:1:	C[3]-4:C[3]-4:C[6]-4:	C[6]-4:C[6]-4:N[3]-3:H-1:	N[3]-3:C[6a]-3:C[3]-4:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]2H)	C[6](C[6]C[6]HH)2(N[3]C[3]2)(H)	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2(N[3]C[3]2)(H){1|C<4>,2|C<3>,6|H<1>}	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H){1|Cl<1>,1|C<3>,1|N<2>,2|C<4>,2|H<1>}	118.3850	0.000	1	117.9965	0.302	2	117.9965	0.302	2	117.9965	0.302	2	118.4748	3.553	5	118.9429	10.437	17
138	466	486	0:SP3_SP3_SP3	N[3]	C[6]	C[3]	4:4:4:	4:4:3:1:	3:3:4:1:	C[3]-4:C[3]-4:C[6]-4:	C[6]-4:C[6]-4:N[3]-3:H-1:	N[3]-3:C[6a]-3:C[3]-4:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]2H)	C[6](C[6]C[6]HH)2(N[3]C[3]2)(H)	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2(N[3]C[3]2)(H){1|C<4>,2|C<3>,6|H<1>}	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H){2|C<3>,2|C<4>,3|H<1>}	117.6080	0.000	1	117.9965	0.302	2	117.9965	0.302	2	117.9965	0.302	2	118.4748	3.553	5	118.9429	10.437	17
138	466	486	0:SP3_SP3_SP3	N[3]	C[6]	C[3]	4:4:4:	4:4:3:1:	4:3:3:1:	C[3]-4:C[3]-4:C[6]-4:	C[6]-4:C[6]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]2H)	C[6](C[6]C[6]HH)2(N[3]C[3]2)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(CC[6a]O)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2(N[3]C[3]2)(H){1|C<4>,2|C<3>,6|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(CC[6a]O)(H){1|H<1>,2|C<3>,2|C<4>}	120.0830	0.000	1	120.0830	0.000	1	120.2700	0.070	2	120.2700	0.070	2	118.4748	3.553	5	118.9429	10.437	17
138	466	486	0:SP3_SP3_SP3	N[3]	C[6]	C[3]	4:4:4:	4:4:3:1:	4:3:3:1:	C[3]-4:C[3]-4:C[6]-4:	C[6]-4:C[6]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]2H)	C[6](C[6]C[6]HH)2(N[3]C[3]2)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(COO)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]HH)2(N[3]C[3]2)(H){1|C<4>,2|C<3>,6|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(COO)(H){1|H<1>,2|C<3>,2|C<4>}	120.4570	0.000	1	120.4570	0.000	1	120.2700	0.070	2	120.2700	0.070	2	118.4748	3.553	5	118.9429	10.437	17
138	466	486	6:SP3_SP3_SP3	N[3,6]	C[6]	C[3,6,6]	4:4:4:	3:4:4:4:	4:3:4:3:	C[3,6,6]-4:C[3,6]-4:C[6]-4:	N[3,6]-3:C[6]-4:C-4:C-4:	C[3,6]-4:N[3,6]-3:C[6]-4:C[6]-3:	N[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]CC)	C[6](N[3,6]C[3,6,6]C[3,6])(C[6]O[6]HH)(CH3)2	C[3,6,6](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(C[6]C[6]HH)(C[6]O[6]O)	N[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]CC){1|C<4>,1|O<1>,2|O<2>,6|H<1>}	C[6](N[3,6]C[3,6,6]C[3,6])(C[6]O[6]HH)(CH3)2{1|C<3>,1|H<1>,2|C<4>}	C[3,6,6](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(C[6]C[6]HH)(C[6]O[6]O){1|O<2>,3|C<4>,4|H<1>}	115.4840	0.000	1	115.4840	0.000	1	115.4840	0.000	1	115.4840	0.000	1	115.4840	0.000	1	116.5118	1.493	9
138	466	486	6:SP3_SP3_SP3	N[3,6]	C[6]	C[3,6]	4:4:2:	4:3:4:1:	3:3:2:1:	C[3,6]-4:C[6]-4:O[3]-2:	C[6]-4:N[3,6]-3:C-4:H-1:	C[6,6a]-3:N[3,6]-3:O[3]-2:H-1:	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])	C[6](C[6]C[6,6a]C[6a]H)(N[3,6]C[3,6]O[3])(CH3)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[6]O[3])(O[3]N[3,6])(H)	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6]){1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C[6a]H)(N[3,6]C[3,6]O[3])(CH3)(H){1|H<1>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[6]O[3])(O[3]N[3,6])(H){2|C<3>,2|C<4>,2|H<1>}	115.4270	0.946	2	115.4270	0.895	2	115.4270	0.895	2	115.4270	0.895	2	116.6403	1.536	8	116.5118	1.493	9
138	466	486	6:SP3_SP3_SP3	N[3,6]	C[6]	C[3,6]	4:4:4:	3:2:4:2:	3:4:3:4:	C[3,6]-4:C[3]-4:C[6]-4:	N[3,6]-3:O[6]-2:C-4:C-2:	N[3,6]-3:C[3]-4:C[6a]-3:C[6]-4:	N[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]O[6]CC)	C[6](N[3,6]C[3,6]C[3])(O[6]C[6])(CCl3)(CN)	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH)	N[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]O[6]CC){1|C<4>,2|C<3>,2|H<1>}	C[6](N[3,6]C[3,6]C[3])(O[6]C[6])(CCl3)(CN){1|C<3>,1|C<4>,4|H<1>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<2>,1|C<4>,1|O<2>,2|C<3>,4|H<1>}	118.2720	0.745	2	118.2720	0.555	2	118.2720	0.555	2	118.2720	0.555	2	116.6403	1.536	8	116.5118	1.493	9
138	466	486	6:SP3_SP3_SP3	N[3,6]	C[6]	C[3,6]	4:4:4:	3:3:3:1:	4:3:4:3:	C[3,6]-4:C[6]-4:C[3]-4:	N[3,6]-3:C[6a]-3:C[6]-3:H-1:	C[6]-4:N[3,6]-3:C[3]-4:C-3:	N[3,6](C[3,6]C[3]C[6]C)(C[6]C[6a]C[6]H)(C[3]C[3,6]HH)	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]C[6]H)(H)	C[3,6](C[6]C[6a]C[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(COO)	N[3,6](C[3,6]C[3]C[6]C)(C[6]C[6a]C[6]H)(C[3]C[3,6]HH){2|H<1>,4|C<3>}	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]C[6]H)(H){1|C<4>,3|C<3>,5|H<1>}	C[3,6](C[6]C[6a]C[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(COO){2|H<1>,4|C<3>}	115.7500	0.000	1	115.7500	0.000	1	115.7500	0.000	1	115.7500	0.000	1	116.6403	1.536	8	116.5118	1.493	9
138	466	486	6:SP3_SP3_SP3	N[3,6]	C[6]	C[3,6]	4:4:4:	3:3:4:3:	4:3:4:1:	C[3,6]-4:C[6]-4:C[3]-4:	N[3,6]-3:C[6a]-3:C[6]-4:C-3:	C[6]-4:N[3,6]-3:C[3]-4:H-1:	N[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]HH)	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]O[6]HH)(COO)	C[3,6](C[6]C[6a]O[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(H)	N[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]HH){1|O<2>,3|C<3>,3|H<1>}	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]O[6]HH)(COO){1|C<4>,2|C<3>,5|H<1>}	C[3,6](C[6]C[6a]O[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(H){1|C<4>,4|C<3>}	116.4380	0.000	1	116.4380	0.000	1	116.4380	0.000	1	116.4380	0.000	1	116.6403	1.536	8	116.5118	1.493	9
138	466	486	6:SP3_SP3_SP3	N[3,6]	C[6]	C[3,6]	4:4:4:	3:4:1:1:	4:3:4:1:	C[3]-4:C[3,6]-4:C[6]-4:	N[3,6]-3:C[6]-4:H-1:H-1:	C[3]-4:N[3,6]-3:C[6]-4:H-1:	N[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)	C[6](N[3,6]C[3,6]C[3])(C[6]O[6]HH)(H)2	C[3,6](C[3]N[3,6]C[6a]H)(N[3,6]C[3]C[6])(C[6]O[6]CO)(H)	N[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](N[3,6]C[3,6]C[3])(C[6]O[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[3]N[3,6]C[6a]H)(N[3,6]C[3]C[6])(C[6]O[6]CO)(H){1|C<4>,2|C<3>,2|H<1>}	116.7680	0.407	2	116.7680	0.166	2	116.7680	0.166	2	116.7680	0.166	2	116.6403	1.536	8	116.5118	1.493	9
138	466	654	0:SP2_SP3_SP3	N[3]	C[6]	B[3,4]	4:3:4:	3:4:4:1:	3:3:3:3:	B[3,4]-4:C[3]-3:C[6]-4:	N[3]-3:C[6]-4:C[6]-4:H-1:	N[3]-3:N[4]-3:C[3]-3:C[4]-3:	N[3](B[3,4]C[3]C[4]N[4])(C[3]B[3,4]Fe)(C[6]C[6]2H)	C[6](N[3]B[3,4]C[3])(C[6]C[6]HH)2(H)	B[3,4](N[3]C[3]C[6])(N[4]C[4]C[6])(C[3]N[3]Fe)(C[4]C[4]N)	N[3](B[3,4]C[3]C[4]N[4])(C[3]B[3,4]Fe)(C[6]C[6]2H){1|C<3>,1|N<2>,3|C<4>,4|H<1>}	C[6](N[3]B[3,4]C[3])(C[6]C[6]HH)2(H){1|Fe<8>,1|C<3>,1|C<4>,1|N<3>,4|H<1>}	B[3,4](N[3]C[3]C[6])(N[4]C[4]C[6])(C[3]N[3]Fe)(C[4]C[4]N){1|Cr<6>,2|H<1>,4|C<4>}	154.1930	2.017	2	154.1930	4.067	2	154.1930	4.067	2	154.1930	4.067	2	154.1930	4.067	2	154.8040	3.153	3
138	466	654	0:SP2_SP3_SP3	N[3]	C[6]	B[3]	4:4:3:	3:4:4:1:	3:3:3:3:	B[3]-4:C[6]-4:C[3]-3:	N[3]-3:C[6]-4:C[6]-4:H-1:	N[3]-3:C[6a]-3:C[6a]-3:C[3]-3:	N[3](B[3]C[6a]2C[3])(C[6]C[6]2H)(C[3]B[3]C)	C[6](N[3]B[3]C[3])(C[6]C[6]HH)2(H)	B[3](N[3]C[3]C[6])(C[6a]C[6a]2)2(C[3]N[3]C)	N[3](B[3]C[6a]2C[3])(C[6]C[6]2H)(C[3]B[3]C){2|C<4>,4|C<3>,4|H<1>}	C[6](N[3]B[3]C[3])(C[6]C[6]HH)2(H){2|C<3>,2|C<4>,4|H<1>}	B[3](N[3]C[3]C[6])(C[6a]C[6a]2)2(C[3]N[3]C){1|H<1>,2|C<4>,4|C<3>,4|F<1>}	156.0260	0.000	1	156.0260	0.000	1	156.0260	0.000	1	156.0260	0.000	1	156.0260	0.000	1	154.8040	3.153	3
138	466	902	0:SP2_SP2_SP3	N[3]	C[6]	C[3]	4:4:3:	3:4:4:1:	4:3:4:	B[3]-4:C[6]-4:C[3]-3:	N[3]-3:C[6]-4:C[6]-4:H-1:	B[3]-4:N[3]-3:C-4:	N[3](B[3]C[6a]2C[3])(C[6]C[6]2H)(C[3]B[3]C)	C[6](N[3]B[3]C[3])(C[6]C[6]HH)2(H)	C[3](B[3]C[6a]2N[3])(N[3]B[3]C[6])(CTaCN)	N[3](B[3]C[6a]2C[3])(C[6]C[6]2H)(C[3]B[3]C){2|C<4>,4|C<3>,4|H<1>}	C[6](N[3]B[3]C[3])(C[6]C[6]HH)2(H){2|C<3>,2|C<4>,4|H<1>}	C[3](B[3]C[6a]2N[3])(N[3]B[3]C[6])(CTaCN){1|H<1>,2|C<4>,4|C<3>}	136.9400	0.000	1	136.9400	0.000	1	136.9400	0.000	1	136.9400	0.000	1	136.9400	0.000	1	136.9400	0.000	1
138	466	962	0:SP3_SP3_SP3	N[3,6]	C[6]	O[3]	4:4:2:	4:3:4:1:	4:3:	C[3,6]-4:C[6]-4:O[3]-2:	C[6]-4:N[3,6]-3:C-4:H-1:	C[3,6]-4:N[3,6]-3:	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])	C[6](C[6]C[6,6a]C[6a]H)(N[3,6]C[3,6]O[3])(CH3)(H)	O[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]C[6])	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6]){1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C[6a]H)(N[3,6]C[3,6]O[3])(CH3)(H){1|H<1>,4|C<3>}	O[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]C[6]){1|H<1>,2|C<3>,2|C<4>}	109.6220	1.088	2	109.6220	1.183	2	109.6220	1.183	2	109.6220	1.183	2	109.6220	1.183	2	109.6220	1.183	2
138	466	982	0:SP3_SP3_SPD5	N[3]	C[3x6]	Ge[3x3]	5:5:4:	4:4:4:3:	5:3:3:3:4:	Ge[3x3]-5:Ge[3x3]-5:C[3x6]-4:	C[6,6]-4:C[6,6]-4:C[6,6]-4:N[3]-3:	Ge[3x3]-5:N[3]-3:N[3]-3:N[3]-3:B[3,3]-4:	N[3](Ge[3x3]Ge[3x3]B[3,3]N[3]2)2(C[3x6]C[6,6]3)	C[3x6](C[6,6]C[3x6]HH)3(N[3]Ge[3x3]2)	Ge[3x3](Ge[3x3]B[3,3]N[3]3)(N[3]Ge[3x3]C[3x6])(N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)	N[3](Ge[3x3]Ge[3x3]B[3,3]N[3]2)2(C[3x6]C[6,6]3){2|N<3>,3|C<4>,4|C<3>,6|H<1>}	C[3x6](C[6,6]C[3x6]HH)3(N[3]Ge[3x3]2){2|B<4>,3|C<4>,3|H<1>,4|N<3>}	Ge[3x3](Ge[3x3]B[3,3]N[3]3)(N[3]Ge[3x3]C[3x6])(N[3]B[3,3]C[6a])2(B[3,3]N[3]2N){1|N<3>,3|C<4>,6|C<3>}	140.2890	1.397	2	140.2890	1.952	2	140.2890	1.952	2	140.2890	1.952	2	140.2890	1.952	2	140.2890	1.952	2
138	474	486	0:SP3_SP3_SP3	N[3,5]	C[5,5]	C[3]	4:4:4:	4:3:3:1:	4:3:3:1:	C[3,5]-4:C[5,5]-4:C[3]-4:	C[3x5]-4:N[3,5]-3:N[5]-3:H-1:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	N[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]C[3x5]N[5]H)(C[3]C[3,5]C[6a]H)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[3,5]C[3,5]C[3])(N[5]C[5,6a]H)(H)	C[3](C[3,5]C[5,5]N[3,5]H)(N[3,5]C[3,5]C[5,5])(C[6a]C[6a]2)(H)	N[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]C[3x5]N[5]H)(C[3]C[3,5]C[6a]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[3,5]C[3,5]C[3])(N[5]C[5,6a]H)(H){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	C[3](C[3,5]C[5,5]N[3,5]H)(N[3,5]C[3,5]C[5,5])(C[6a]C[6a]2)(H){1|C<4>,2|C<3>,2|N<3>,4|H<1>}	112.1350	0.000	1	112.1350	0.000	1	112.1350	0.000	1	112.1350	0.000	1	112.1350	0.000	1	114.0644	7.463	19
138	474	486	0:SP3_SP3_SP3	N[3,5]	C[5,6]	C[3]	4:4:4:	3:3:3:3:	4:3:3:1:	C[5,6]-4:C[3,5]-4:C[3]-4:	N[3,5]-3:N[5,6]-3:C[6a]-3:C[6]-3:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	N[3,5](C[5,6]N[5,6]C[6a]C[6])(C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[6a]H)	C[5,6](N[3,5]C[3,5]C[3])(N[5,6]C[5,6]H)(C[6a]C[6a]2)(C[6]N[6]C)	C[3](C[3,5]C[5,6]N[3,5]C)(N[3,5]C[3,5]C[5,6])(C[6a]C[6a]2)(H)	N[3,5](C[5,6]N[5,6]C[6a]C[6])(C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[6a]H){1|C<4>,1|H<1>,1|N<2>,6|C<3>}	C[5,6](N[3,5]C[3,5]C[3])(N[5,6]C[5,6]H)(C[6a]C[6a]2)(C[6]N[6]C){1|C<4>,3|H<1>,5|C<3>}	C[3](C[3,5]C[5,6]N[3,5]C)(N[3,5]C[3,5]C[5,6])(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	112.4040	0.000	1	112.4040	0.000	1	112.4040	0.000	1	112.4040	0.000	1	112.4040	0.000	1	114.0644	7.463	19
138	474	486	0:SP3_SP3_SP3	N[3,5]	C[5]	C[3]	4:4:4:	3:2:4:4:	4:3:3:1:	C[3]-4:C[3,5]-4:C[5]-4:	N[3,5]-3:N[5]-2:C-4:C-4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]CC)	C[5](N[3,5]C[3,5]C[3])(N[5]C[5])(CH3)2	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]CC){3|C<3>}	C[5](N[3,5]C[3,5]C[3])(N[5]C[5])(CH3)2{2|C<3>,2|H<1>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	114.8430	0.550	4	114.8430	0.302	4	114.8430	0.302	4	114.8430	0.302	4	114.0905	8.596	15	114.0644	7.463	19
138	474	486	0:SP3_SP3_SP3	N[3,5]	C[5]	C[3]	4:4:4:	3:3:1:1:	4:3:3:1:	C[3]-4:C[3,5]-4:C[5]-4:	N[3,5]-3:N[5]-3:H-1:H-1:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(H)2	C[3](C[3,5]N[3,5]C[5]C)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH){2|H<1>,3|C<3>}	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(H)2{3|H<1>,4|C<3>}	C[3](C[3,5]N[3,5]C[5]C)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,6|H<1>}	112.8290	1.534	2	112.8290	2.354	2	112.8290	2.354	2	112.8290	2.354	2	114.0905	8.596	15	114.0644	7.463	19
138	474	486	0:SP3_SP3_SP3	N[3,5]	C[5]	C[3]	4:4:4:	3:3:3:1:	4:3:1:1:	C[3,5]-4:C[5]-4:C[3]-4:	N[3,5]-3:C[6a]-3:N[5]-3:H-1:	C[3,5]-4:N[3,5]-3:H-1:H-1:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(N[5]C[5]H)(H)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(H)2	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]HH){1|C<4>,1|H<1>,5|C<3>}	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,4|C<3>,4|H<1>}	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(H)2{1|C<4>,1|H<1>,1|N<3>,4|C<3>}	112.9540	0.000	1	112.9540	0.000	1	112.9540	0.000	1	112.5453	1.623	3	114.0905	8.596	15	114.0644	7.463	19
138	474	486	0:SP3_SP3_SP3	N[3,5]	C[5]	C[3]	4:4:4:	3:3:3:1:	4:3:1:1:	C[3,5]-4:C[5]-4:C[3]-4:	N[3,5]-3:N[5]-3:C[6a]-3:H-1:	C[3,5]-4:N[3,5]-3:H-1:H-1:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(H)2	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]HH){1|H<1>,6|C<3>}	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|O<2>,4|H<1>,6|C<3>}	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(H)2{1|N<3>,2|H<1>,4|C<3>}	111.1170	0.000	1	112.3410	2.996	2	112.3410	2.996	2	112.5453	1.623	3	114.0905	8.596	15	114.0644	7.463	19
138	474	486	0:SP3_SP3_SP3	N[3,5]	C[5]	C[3]	4:4:4:	3:3:3:1:	4:3:1:1:	C[3,5]-4:C[5]-4:C[3]-4:	N[3,5]-3:N[5]-3:C[6a]-3:H-1:	C[3,5]-4:N[3,5]-3:H-1:H-1:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(H)2	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]HH){1|H<1>,6|C<3>}	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){5|H<1>,6|C<3>}	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(H)2{1|N<3>,2|H<1>,4|C<3>}	113.5650	0.000	1	112.3410	2.996	2	112.3410	2.996	2	112.5453	1.623	3	114.0905	8.596	15	114.0644	7.463	19
138	474	486	0:SP3_SP3_SP3	N[3,5]	C[5]	C[3]	4:4:4:	3:3:3:1:	4:3:3:1:	C[3,5]-4:C[3]-4:C[5]-4:	C[6a]-3:N[3,5]-3:N[5]-3:H-1:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]C[6a]N[5]H)	C[5](C[6a]C[6a,6a]C[6a])(N[3,5]C[3,5]C[3])(N[5]C[5]H)(H)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	N[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]C[6a]N[5]H){1|C<4>,1|H<1>,7|C<3>}	C[5](C[6a]C[6a,6a]C[6a])(N[3,5]C[3,5]C[3])(N[5]C[5]H)(H){1|C<4>,2|H<1>,6|C<3>}	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,3|H<1>,6|C<3>}	111.9090	0.000	1	111.9090	0.000	1	111.9090	0.000	1	113.0063	1.079	4	114.0905	8.596	15	114.0644	7.463	19
138	474	486	0:SP3_SP3_SP3	N[3,5]	C[5]	C[3]	4:4:4:	3:3:3:1:	4:3:3:1:	C[3,5]-4:C[5]-4:C[3]-4:	N[3,5]-3:C[6a]-3:N[5]-3:H-1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	N[3,5](C[3,5]C[5,5]C[3]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]CH)	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	C[3](C[3,5]C[5,5]N[3,5]C)(N[3,5]C[3,5]C[5])(COO)(H)	N[3,5](C[3,5]C[5,5]C[3]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]CH){1|H<1>,4|C<3>}	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|C<4>,3|H<1>,5|C<3>}	C[3](C[3,5]C[5,5]N[3,5]C)(N[3,5]C[3,5]C[5])(COO)(H){1|H<1>,1|N<3>,3|C<3>}	112.4030	0.000	1	112.4030	0.000	1	112.4030	0.000	1	113.0063	1.079	4	114.0905	8.596	15	114.0644	7.463	19
138	474	486	0:SP3_SP3_SP3	N[3,5]	C[5]	C[3]	4:4:4:	3:3:3:1:	4:3:3:1:	C[3]-4:C[3,5]-4:C[5]-4:	N[3,5]-3:C[6a]-3:C[5]-3:H-1:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]H)	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C[3](C[3,5]N[3,5]C[5]C)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]H){1|C<2>,1|N<3>,4|C<3>}	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<2>,1|N<3>,3|C<3>,3|H<1>}	C[3](C[3,5]N[3,5]C[5]C)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|N<3>,3|H<1>,4|C<3>}	114.1910	0.000	1	114.1910	0.000	1	114.1910	0.000	1	113.0063	1.079	4	114.0905	8.596	15	114.0644	7.463	19
138	474	486	0:SP3_SP3_SP3	N[3,5]	C[5]	C[3]	4:4:4:	3:3:3:1:	4:3:3:1:	C[3]-4:C[3,5]-4:C[5]-4:	N[3,5]-3:N[5]-3:C[6a]-3:H-1:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H){2|H<1>,5|C<3>}	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){5|C<3>,6|H<1>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|N<3>,3|C<3>,5|H<1>}	113.5220	0.000	1	113.5220	0.000	1	113.5220	0.000	1	113.0063	1.079	4	114.0905	8.596	15	114.0644	7.463	19
138	474	486	0:SP3_SP3_SP3	N[3,5]	C[5]	C[3]	4:4:4:	3:3:4:4:	4:3:3:4:	C[3]-4:C[3,5]-4:C[5]-4:	N[3,5]-3:C[6a]-3:C[5]-4:C-4:	C[3,5]-4:N[3,5]-3:C[6a]-3:C-4:	N[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]F)(C[5]C[6a]C[5]C)	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(C[5]C[5]FF)(CF3)	C[3](C[3,5]N[3,5]C[5]F)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(CF3)	N[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]F)(C[5]C[6a]C[5]C){4|C<3>,4|F<1>}	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(C[5]C[5]FF)(CF3){1|C<4>,2|H<1>,3|C<3>,3|F<1>}	C[3](C[3,5]N[3,5]C[5]F)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(CF3){2|C<4>,2|F<1>,2|H<1>,3|C<3>}	123.6850	0.000	1	123.6850	0.000	1	123.6850	0.000	1	123.6850	0.000	1	114.0905	8.596	15	114.0644	7.463	19
138	474	486	0:SP3_SP3_SP3	N[3,5]	C[5]	C[3]	4:4:4:	3:4:2:1:	4:3:3:1:	C[3]-4:C[3,5]-4:C[5]-4:	N[3,5]-3:C[3]-4:O[5]-2:H-1:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[3]O[5]H)	C[5](N[3,5]C[3,5]C[3])(C[3]C[3]N[3]H)(O[5]C[5])(H)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[3]O[5]H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[5](N[3,5]C[3,5]C[3])(C[3]C[3]N[3]H)(O[5]C[5])(H){1|O<2>,2|C<3>,5|H<1>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	112.9810	0.000	1	112.9810	0.000	1	112.9810	0.000	1	112.9810	0.000	1	114.0905	8.596	15	114.0644	7.463	19
138	474	486	0:SP3_SP3_SP3	N[3]	C[5]	C[3]	4:4:4:	3:3:3:1:	3:4:1:1:	C[5]-4:C[3]-4:C[3]-4:	C[5,6a]-3:C[5,6a]-3:N[3]-3:H-1:	N[3]-3:C[3]-4:H-1:H-1:	N[3](C[5]C[5,6a]2H)(C[3]C[3]CH)(C[3]C[3]HH)	C[5](C[5,6a]C[5,6a]C[6a])2(N[3]C[3]2)(H)	C[3](N[3]C[3]C[5])(C[3]N[3]CH)(H)2	N[3](C[5]C[5,6a]2H)(C[3]C[3]CH)(C[3]C[3]HH){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])2(N[3]C[3]2)(H){1|C<4>,4|C<3>,5|H<1>}	C[3](N[3]C[3]C[5])(C[3]N[3]CH)(H)2{1|H<1>,2|C<3>}	114.5730	0.000	1	114.5730	0.000	1	114.5730	0.000	1	114.5730	0.000	1	115.6640	2.381	2	114.0644	7.463	19
138	474	486	0:SP3_SP3_SP3	N[3]	C[5]	C[3]	4:4:4:	3:3:3:1:	3:4:4:1:	C[5]-4:C[3]-4:C[3]-4:	C[5,6a]-3:C[5,6a]-3:N[3]-3:H-1:	N[3]-3:C[3]-4:C-4:H-1:	N[3](C[5]C[5,6a]2H)(C[3]C[3]CH)(C[3]C[3]HH)	C[5](C[5,6a]C[5,6a]C[6a])2(N[3]C[3]2)(H)	C[3](N[3]C[3]C[5])(C[3]N[3]HH)(CC[6a]2O)(H)	N[3](C[5]C[5,6a]2H)(C[3]C[3]CH)(C[3]C[3]HH){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])2(N[3]C[3]2)(H){1|C<4>,4|C<3>,5|H<1>}	C[3](N[3]C[3]C[5])(C[3]N[3]HH)(CC[6a]2O)(H){1|H<1>,2|C<3>}	116.7550	0.000	1	116.7550	0.000	1	116.7550	0.000	1	116.7550	0.000	1	115.6640	2.381	2	114.0644	7.463	19
138	474	486	5:SP3_SP3_SP3	N[3,5]	C[5,5]	C[3,5]	4:4:4:	4:3:3:1:	4:4:3:1:	C[3,5]-4:C[5,5]-4:C[3]-4:	C[3x5]-4:N[3,5]-3:N[5]-3:H-1:	C[5,5]-4:C[3]-4:N[3,5]-3:H-1:	N[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]C[3x5]N[5]H)(C[3]C[3,5]C[6a]H)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[3,5]C[3,5]C[3])(N[5]C[5,6a]H)(H)	C[3,5](C[5,5]C[3x5]N[5]H)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,5]C[3])(H)	N[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]C[3x5]N[5]H)(C[3]C[3,5]C[6a]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[3,5]C[3,5]C[3])(N[5]C[5,6a]H)(H){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	C[3,5](C[5,5]C[3x5]N[5]H)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,5]C[3])(H){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	107.0660	0.000	1	107.0660	0.000	1	107.0660	0.000	1	107.0660	0.000	1	107.0660	0.000	1	106.0159	3.069	17
138	474	486	5:SP3_SP3_SP3	N[3,5]	C[5,6]	C[3,5]	4:4:4:	3:3:3:3:	4:4:3:3:	C[5,6]-4:C[3,5]-4:C[3]-4:	N[3,5]-3:N[5,6]-3:C[6a]-3:C[6]-3:	C[5,6]-4:C[3]-4:N[3,5]-3:C-3:	N[3,5](C[5,6]N[5,6]C[6a]C[6])(C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[6a]H)	C[5,6](N[3,5]C[3,5]C[3])(N[5,6]C[5,6]H)(C[6a]C[6a]2)(C[6]N[6]C)	C[3,5](C[5,6]N[5,6]C[6]C)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,6]C[3])(COO)	N[3,5](C[5,6]N[5,6]C[6a]C[6])(C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[6a]H){1|C<4>,1|H<1>,1|N<2>,6|C<3>}	C[5,6](N[3,5]C[3,5]C[3])(N[5,6]C[5,6]H)(C[6a]C[6a]2)(C[6]N[6]C){1|C<4>,3|H<1>,5|C<3>}	C[3,5](C[5,6]N[5,6]C[6]C)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,6]C[3])(COO){1|N<2>,2|H<1>,5|C<3>}	103.4270	0.000	1	103.4270	0.000	1	103.4270	0.000	1	103.4270	0.000	1	103.4270	0.000	1	106.0159	3.069	17
138	474	486	5:SP3_SP3_SP3	N[3,5]	C[5]	C[3,5]	4:4:4:	3:2:4:4:	4:3:3:1:	C[3]-4:C[3,5]-4:C[5]-4:	N[3,5]-3:N[5]-2:C-4:C-4:	C[3]-4:N[3,5]-3:C[5]-3:H-1:	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]CC)	C[5](N[3,5]C[3,5]C[3])(N[5]C[5])(CH3)2	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[6a]N[5])(H)	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]CC){3|C<3>}	C[5](N[3,5]C[3,5]C[3])(N[5]C[5])(CH3)2{2|C<3>,2|H<1>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[6a]N[5])(H){2|C<4>,4|C<3>}	104.5682	0.274	4	104.5682	0.075	4	104.5682	0.075	4	104.5682	0.075	4	106.1185	2.939	15	106.0159	3.069	17
138	474	486	5:SP3_SP3_SP3	N[3,5]	C[5]	C[3,5]	4:4:4:	3:3:1:1:	4:3:4:3:	C[3]-4:C[3,5]-4:C[5]-4:	N[3,5]-3:N[5]-3:H-1:H-1:	C[3]-4:N[3,5]-3:C[5]-4:C-3:	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(H)2	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(CC[6a]O)	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH){2|H<1>,3|C<3>}	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(H)2{3|H<1>,4|C<3>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(CC[6a]O){2|H<1>,3|C<3>}	107.1020	0.677	2	107.1020	0.459	2	107.1020	0.459	2	107.1020	0.459	2	106.1185	2.939	15	106.0159	3.069	17
138	474	486	5:SP3_SP3_SP3	N[3,5]	C[5]	C[3,5]	4:4:4:	3:3:3:1:	3:4:3:4:	C[3,5]-4:C[5]-4:C[3]-4:	N[3,5]-3:C[6a]-3:N[5]-3:H-1:	N[3,5]-3:C[3]-4:C[6a]-3:C[5]-4:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(N[5]C[5]H)(H)	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]CC)	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]HH){1|C<4>,1|H<1>,5|C<3>}	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,4|C<3>,4|H<1>}	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]CC){3|C<3>,4|H<1>}	106.2450	0.000	1	106.2450	0.000	1	106.2450	0.000	1	106.2450	0.000	1	106.1185	2.939	15	106.0159	3.069	17
138	474	486	5:SP3_SP3_SP3	N[3,5]	C[5]	C[3,5]	4:4:4:	3:3:3:1:	4:3:3:2:	C[3]-4:C[3,5]-4:C[5]-4:	N[3,5]-3:C[6a]-3:C[5]-3:H-1:	C[3]-4:N[3,5]-3:C[5]-3:C-2:	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]H)	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(C[5]C[5]C)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[5]N)(CN)	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]H){1|C<2>,1|N<3>,4|C<3>}	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<2>,1|N<3>,3|C<3>,3|H<1>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[5]N)(CN){1|C<2>,1|H<1>,3|C<3>}	106.2960	0.000	1	106.2960	0.000	1	106.2960	0.000	1	106.2960	0.000	1	106.1185	2.939	15	106.0159	3.069	17
138	474	486	5:SP3_SP3_SP3	N[3,5]	C[5]	C[3,5]	4:4:4:	3:3:3:1:	4:3:3:4:	C[3,5]-4:C[3]-4:C[5]-4:	C[6a]-3:N[3,5]-3:N[5]-3:H-1:	C[3]-4:N[3,5]-3:C[6a]-3:C[5]-4:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]C[6a]N[5]H)	C[5](C[6a]C[6a,6a]C[6a])(N[3,5]C[3,5]C[3])(N[5]C[5]H)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[6a]C[6a]2)(C[5]N[5]CC)	N[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]C[6a]N[5]H){1|C<4>,1|H<1>,7|C<3>}	C[5](C[6a]C[6a,6a]C[6a])(N[3,5]C[3,5]C[3])(N[5]C[5]H)(H){1|C<4>,2|H<1>,6|C<3>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[6a]C[6a]2)(C[5]N[5]CC){4|H<1>,5|C<3>}	106.6650	0.000	1	106.6650	0.000	1	106.6650	0.000	1	106.6650	0.000	1	106.1185	2.939	15	106.0159	3.069	17
138	474	486	5:SP3_SP3_SP3	N[3,5]	C[5]	C[3,5]	4:4:4:	3:3:3:1:	4:3:4:1:	C[3]-4:C[3,5]-4:C[5]-4:	N[3,5]-3:N[5]-3:C[6a]-3:H-1:	C[3]-4:N[3,5]-3:C[5]-4:H-1:	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(H)	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H){2|H<1>,5|C<3>}	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){5|C<3>,6|H<1>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(H){1|H<1>,4|C<3>}	105.7470	0.000	1	105.7470	0.000	1	105.7470	0.000	1	105.7470	0.000	1	106.1185	2.939	15	106.0159	3.069	17
138	474	486	5:SP3_SP3_SP3	N[3,5]	C[5]	C[3,5]	4:4:4:	3:3:3:1:	4:3:4:3:	C[3,5]-4:C[5]-4:C[3]-4:	N[3,5]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:N[3,5]-3:C[3]-4:C[6a]-3:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[5]C[6a]N[5]H)(N[3,5]C[3]C[5])(C[3]N[3,5]HH)(C[6a]C[6a]2)	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]HH){1|H<1>,6|C<3>}	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|O<2>,4|H<1>,6|C<3>}	C[3,5](C[5]C[6a]N[5]H)(N[3,5]C[3]C[5])(C[3]N[3,5]HH)(C[6a]C[6a]2){3|H<1>,6|C<3>}	106.0370	0.000	1	106.5440	0.514	2	106.5440	0.514	2	106.5440	0.514	2	106.1185	2.939	15	106.0159	3.069	17
138	474	486	5:SP3_SP3_SP3	N[3,5]	C[5]	C[3,5]	4:4:4:	3:3:3:1:	4:3:4:3:	C[3,5]-4:C[5]-4:C[3]-4:	N[3,5]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:N[3,5]-3:C[3]-4:C[6a]-3:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[5]C[6a]N[5]H)(N[3,5]C[3]C[5])(C[3]N[3,5]HH)(C[6a]C[6a]2)	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]HH){1|H<1>,6|C<3>}	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){5|H<1>,6|C<3>}	C[3,5](C[5]C[6a]N[5]H)(N[3,5]C[3]C[5])(C[3]N[3,5]HH)(C[6a]C[6a]2){3|H<1>,6|C<3>}	107.0510	0.000	1	106.5440	0.514	2	106.5440	0.514	2	106.5440	0.514	2	106.1185	2.939	15	106.0159	3.069	17
138	474	486	5:SP3_SP3_SP3	N[3,5]	C[5]	C[3,5]	4:4:4:	3:3:3:1:	4:3:4:4:	C[3,5]-4:C[5]-4:C[3]-4:	N[3,5]-3:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:N[3,5]-3:C[3]-4:C-4:	N[3,5](C[3,5]C[5,5]C[3]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]CH)	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	C[3,5](C[5,5]C[5,6a]C[5]N[5])(N[3,5]C[3]C[5])(C[3]N[3,5]CH)(CH3)	N[3,5](C[3,5]C[5,5]C[3]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]CH){1|H<1>,4|C<3>}	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|C<4>,3|H<1>,5|C<3>}	C[3,5](C[5,5]C[5,6a]C[5]N[5])(N[3,5]C[3]C[5])(C[3]N[3,5]CH)(CH3){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	105.7350	0.000	1	105.7350	0.000	1	105.7350	0.000	1	105.7350	0.000	1	106.1185	2.939	15	106.0159	3.069	17
138	474	486	5:SP3_SP3_SP3	N[3,5]	C[5]	C[3,5]	4:4:4:	3:3:4:4:	4:3:4:1:	C[3]-4:C[3,5]-4:C[5]-4:	N[3,5]-3:C[6a]-3:C[5]-4:C-4:	C[3]-4:N[3,5]-3:C[5]-4:F-1:	N[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]F)(C[5]C[6a]C[5]C)	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(C[5]C[5]FF)(CF3)	C[3,5](C[3]N[3,5]C[6a]C)(N[3,5]C[3]C[5])(C[5]C[5]FF)(F)	N[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]F)(C[5]C[6a]C[5]C){4|C<3>,4|F<1>}	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(C[5]C[5]FF)(CF3){1|C<4>,2|H<1>,3|C<3>,3|F<1>}	C[3,5](C[3]N[3,5]C[6a]C)(N[3,5]C[3]C[5])(C[5]C[5]FF)(F){1|C<4>,2|F<1>,3|C<3>}	111.0790	0.000	1	111.0790	0.000	1	111.0790	0.000	1	111.0790	0.000	1	106.1185	2.939	15	106.0159	3.069	17
138	474	486	5:SP3_SP3_SP3	N[3,5]	C[5]	C[3,5]	4:4:4:	3:4:2:1:	4:3:4:1:	C[3]-4:C[3,5]-4:C[5]-4:	N[3,5]-3:C[3]-4:O[5]-2:H-1:	C[3]-4:N[3,5]-3:C[5]-4:H-1:	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[3]O[5]H)	C[5](N[3,5]C[3,5]C[3])(C[3]C[3]N[3]H)(O[5]C[5])(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]O[5]HO)(H)	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[3]O[5]H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[5](N[3,5]C[3,5]C[3])(C[3]C[3]N[3]H)(O[5]C[5])(H){1|O<2>,2|C<3>,5|H<1>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]O[5]HO)(H){1|C<4>,1|H<1>,2|C<3>}	104.4460	0.000	1	104.4460	0.000	1	104.4460	0.000	1	104.4460	0.000	1	106.1185	2.939	15	106.0159	3.069	17
138	478	486	0:SP3_SP3_SP3	N[3,5]	C[4,5]	C[3]	4:4:4:	3:3:4:1:	3:4:3:1:	C[4,5]-4:C[3]-4:C[3,5]-4:	N[3,5]-3:N[4,5]-3:C[4]-4:H-1:	N[3,5]-3:C[3,5]-4:C[6a]-3:H-1:	N[3,5](C[4,5]N[4,5]C[4]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)	C[4,5](N[3,5]C[3,5]C[3])(N[4,5]C[4]C[5])(C[4]C[4]HH)(H)	C[3](N[3,5]C[3,5]C[4,5])(C[3,5]N[3,5]C[5]C)(C[6a]C[6a]2)(H)	N[3,5](C[4,5]N[4,5]C[4]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C){3|H<1>,4|C<3>}	C[4,5](N[3,5]C[3,5]C[3])(N[4,5]C[4]C[5])(C[4]C[4]HH)(H){1|O<1>,2|H<1>,3|C<3>}	C[3](N[3,5]C[3,5]C[4,5])(C[3,5]N[3,5]C[5]C)(C[6a]C[6a]2)(H){2|Cl<1>,1|C<4>,1|N<3>,2|H<1>,3|C<3>}	114.3730	0.000	1	114.3730	0.000	1	114.3730	0.000	1	114.3730	0.000	1	114.3730	0.000	1	117.8370	9.028	3
138	478	486	0:SP3_SP3_SP3	N[3]	C[4]	C[3]	4:4:3:	3:4:4:4:	3:3:3:4:	C[3]-4:C[4]-4:N[3]-3:	N[3]-3:C[4]-4:C[4]-4:C-4:	N[3]-3:C[6a]-3:N[3]-3:C-4:	N[3](C[3]C[6a]N[3]C)(C[4]C[4]2C)(N[3]C[3]H)	C[4](N[3]C[3]N[3])(C[4]O[4]HH)2(CH3)	C[3](N[3]C[4]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3)	N[3](C[3]C[6a]N[3]C)(C[4]C[4]2C)(N[3]C[3]H){1|O<2>,2|C<3>,4|H<1>}	C[4](N[3]C[3]N[3])(C[4]O[4]HH)2(CH3){1|C<3>,1|C<4>,1|H<1>}	C[3](N[3]C[4]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3){2|C<3>,2|H<1>,3|C<4>}	119.5690	0.238	2	119.5690	0.056	2	119.5690	0.056	2	119.5690	0.056	2	119.5690	0.056	2	117.8370	9.028	3
138	478	486	4:SP3_SP3_SP3	N[3,4,4]	C[4,4,5,6]	C[3,4,5]	4:4:4:	4:3:3:4:	3:4:4:3:	C[3,4,5]-4:C[4,4,5,6]-4:C[3,4,5]-4:	C[4,5,6]-4:N[3,4,4]-3:C[4,5]-3:C[6]-4:	N[3,4,4]-3:C[3,4,5]-4:C[4,5,6]-4:C[6a]-3:	N[3,4,4](C[3,4,5]C[3,4,5]C[4,5,6]C[6a])(C[4,4,5,6]C[4,5,6]C[4,5]C[6])(C[3,4,5]C[3,4,5]C[4,5]H)	C[4,4,5,6](C[4,5,6]C[3,4,5]C[6]H)(N[3,4,4]C[3,4,5]2)(C[4,5]C[3,4,5]O)(C[6]C[6]HH)	C[3,4,5](N[3,4,4]C[4,4,5,6]C[3,4,5])(C[3,4,5]N[3,4,4]C[4,5]H)(C[4,5,6]C[4,4,5,6]C[6]H)(C[6a]C[6a]2)	N[3,4,4](C[3,4,5]C[3,4,5]C[4,5,6]C[6a])(C[4,4,5,6]C[4,5,6]C[4,5]C[6])(C[3,4,5]C[3,4,5]C[4,5]H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[4,4,5,6](C[4,5,6]C[3,4,5]C[6]H)(N[3,4,4]C[3,4,5]2)(C[4,5]C[3,4,5]O)(C[6]C[6]HH){1|C<3>,1|C<4>,5|H<1>}	C[3,4,5](N[3,4,4]C[4,4,5,6]C[3,4,5])(C[3,4,5]N[3,4,4]C[4,5]H)(C[4,5,6]C[4,4,5,6]C[6]H)(C[6a]C[6a]2){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	83.4178	0.000	1	83.4178	0.000	1	83.4178	0.000	1	83.4178	0.000	1	84.0895	0.902	2	84.0895	0.902	2
138	478	486	4:SP3_SP3_SP3	N[3,4,4]	C[4,4,5,6]	C[3,4,5]	4:4:4:	4:3:3:4:	4:3:3:1:	C[3,4,5]-4:C[4,4,5,6]-4:C[3,4,5]-4:	C[4,5,6]-4:N[3,4,4]-3:C[4,5]-3:C[6]-4:	C[3,4,5]-4:N[3,4,4]-3:C[4,5]-3:H-1:	N[3,4,4](C[3,4,5]C[3,4,5]C[4,5,6]C[6a])(C[4,4,5,6]C[4,5,6]C[4,5]C[6])(C[3,4,5]C[3,4,5]C[4,5]H)	C[4,4,5,6](C[4,5,6]C[3,4,5]C[6]H)(N[3,4,4]C[3,4,5]2)(C[4,5]C[3,4,5]O)(C[6]C[6]HH)	C[3,4,5](C[3,4,5]C[4,5,6]N[3,4,4]C[6a])(N[3,4,4]C[4,4,5,6]C[3,4,5])(C[4,5]C[4,4,5,6]O)(H)	N[3,4,4](C[3,4,5]C[3,4,5]C[4,5,6]C[6a])(C[4,4,5,6]C[4,5,6]C[4,5]C[6])(C[3,4,5]C[3,4,5]C[4,5]H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[4,4,5,6](C[4,5,6]C[3,4,5]C[6]H)(N[3,4,4]C[3,4,5]2)(C[4,5]C[3,4,5]O)(C[6]C[6]HH){1|C<3>,1|C<4>,5|H<1>}	C[3,4,5](C[3,4,5]C[4,5,6]N[3,4,4]C[6a])(N[3,4,4]C[4,4,5,6]C[3,4,5])(C[4,5]C[4,4,5,6]O)(H){1|H<1>,2|C<3>,2|C<4>}	84.7612	0.000	1	84.7612	0.000	1	84.7612	0.000	1	84.7612	0.000	1	84.0895	0.902	2	84.0895	0.902	2
138	478	486	5:SP3_SP3_SP3	N[3,5]	C[4,5]	C[3,5]	4:4:4:	3:3:4:1:	4:3:4:3:	C[4,5]-4:C[3]-4:C[3,5]-4:	N[3,5]-3:N[4,5]-3:C[4]-4:H-1:	C[3]-4:N[3,5]-3:C[5]-4:C-3:	N[3,5](C[4,5]N[4,5]C[4]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)	C[4,5](N[3,5]C[3,5]C[3])(N[4,5]C[4]C[5])(C[4]C[4]HH)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[4,5]C[3])(C[5]N[4,5]CH)(COO)	N[3,5](C[4,5]N[4,5]C[4]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C){3|H<1>,4|C<3>}	C[4,5](N[3,5]C[3,5]C[3])(N[4,5]C[4]C[5])(C[4]C[4]HH)(H){1|O<1>,2|H<1>,3|C<3>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[4,5]C[3])(C[5]N[4,5]CH)(COO){1|C<4>,1|H<1>,3|C<3>}	105.8480	0.000	1	105.8480	0.000	1	105.8480	0.000	1	105.8480	0.000	1	105.8480	0.000	1	105.8480	0.000	1
138	486	486	3:SP2_SP3_SP3	N[3,5]	C[3]	C[3,5]	4:4:3:	4:3:3:1:	3:4:4:1:	C[3,5]-4:C[3]-4:C[5]-3:	C[3,5]-4:N[3,5]-3:C-3:H-1:	N[3,5]-3:C[3]-4:C[5]-4:H-1:	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H)	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]CH)(C[5]C[5]HH)(H)	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C){4|H<1>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,2|H<1>}	58.9555	0.000	1	58.9555	0.000	1	58.9555	0.000	1	58.9555	0.000	1	58.9555	0.000	1	61.5432	1.752	15
138	486	486	3:SP2_SP3_SP3	N[3,6]	C[3,3]	C[3,6]	4:4:3:	4:3:3:4:	4:3:4:1:	C[3,3]-4:C[3,6]-4:C[6]-3:	C[3,6]-4:N[3,6]-3:N[3]-3:C[3]-4:	C[3,3]-4:N[3,6]-3:C[6]-4:H-1:	N[3,6](C[3,3]C[3,6]C[3]N[3])(C[3,6]C[3,3]C[6]H)(C[6]O[6]O)	C[3,3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(N[3]C[3]N[5])(C[3]N[3]CH)	C[3,6](C[3,3]N[3,6]C[3]N[3])(N[3,6]C[3,3]C[6])(C[6]C[6]CC)(H)	N[3,6](C[3,3]C[3,6]C[3]N[3])(C[3,6]C[3,3]C[6]H)(C[6]O[6]O){1|H<1>,1|N<3>,4|C<4>}	C[3,3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(N[3]C[3]N[5])(C[3]N[3]CH){1|O<1>,1|O<2>,2|C<3>,3|C<4>}	C[3,6](C[3,3]N[3,6]C[3]N[3])(N[3,6]C[3,3]C[6])(C[6]C[6]CC)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	60.1947	0.000	1	60.1947	0.000	1	60.1947	0.000	1	60.1947	0.000	1	60.1947	0.000	1	61.5432	1.752	15
138	486	486	3:SP2_SP3_SP3	N[3,6]	C[3]	C[3,6]	4:4:3:	4:3:1:1:	3:4:4:1:	C[3,6]-4:C[3]-4:C[6]-3:	C[3,6]-4:N[3,6]-3:H-1:H-1:	N[3,6]-3:C[3]-4:C[6]-4:H-1:	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6]N[6]CH)(H)	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6]N[6]CH)(H){1|C<3>,1|C<4>,1|O<1>}	61.4134	0.000	1	61.3148	0.019	2	61.3148	0.019	2	61.3148	0.019	2	61.0417	0.233	3	61.5432	1.752	15
138	486	486	3:SP2_SP3_SP3	N[3,6]	C[3]	C[3,6]	4:4:3:	4:3:1:1:	3:4:4:1:	C[3,6]-4:C[3]-4:C[6]-3:	C[3,6]-4:N[3,6]-3:H-1:H-1:	N[3,6]-3:C[3]-4:C[6]-4:H-1:	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6]N[6]CH)(H)	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6]N[6]CH)(H){1|O<1>,2|C<4>}	61.2163	0.000	1	61.3148	0.019	2	61.3148	0.019	2	61.3148	0.019	2	61.0417	0.233	3	61.5432	1.752	15
138	486	486	3:SP2_SP3_SP3	N[3,6]	C[3]	C[3,6]	4:4:3:	4:3:4:1:	3:4:4:1:	C[3,6]-4:C[3]-4:C[6]-3:	C[3,6]-4:N[3,6]-3:C-4:H-1:	N[3,6]-3:C[3]-4:C[6]-4:H-1:	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]O)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(CCCH)(H)	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6]N[5,6]CH)(H)	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6]N[5,6]CH)(H){1|O<1>,2|C<4>}	60.4955	0.000	1	60.4955	0.000	1	60.4955	0.000	1	60.4955	0.000	1	61.0417	0.233	3	61.5432	1.752	15
138	486	486	3:SP2_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:3:	4:3:4:1:	4:3:4:1:	C[3,6]-4:C[3,6]-4:C[6a]-3:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	N[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C[6a])(C[6]C[6,6a]HH)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C[6a])(C[6]C[6,6a]HH)(H)	N[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2){1|Br<1>,4|C<3>,5|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C[6a])(C[6]C[6,6a]HH)(H){2|H<1>,4|C<3>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C[6a])(C[6]C[6,6a]HH)(H){2|H<1>,4|C<3>}	60.3748	0.000	1	60.3748	0.000	1	60.3748	0.000	1	60.3748	0.000	1	60.3748	0.000	1	61.5432	1.752	15
138	486	486	3:SP2_SP3_SP3	N[3]	C[3]	C[3]	3:4:4:	3:4:3:1:	3:4:4:1:	C[6a]-3:C[3]-4:C[3]-4:	N[3]-3:C[3]-4:C-3:H-1:	N[3]-3:C[3]-4:C-4:H-1:	N[3](C[6a]C[6a]2)(C[3]C[3]CH)2	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CC[6a]O)(H)	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CFFS)(H)	N[3](C[6a]C[6a]2)(C[3]C[3]CH)2{2|C<3>,2|H<1>}	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CC[6a]O)(H){2|C<3>}	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CFFS)(H){2|C<3>}	61.8992	0.000	1	61.8992	0.000	1	61.8992	0.000	1	61.8992	0.000	1	62.2776	1.072	9	61.5432	1.752	15
138	486	486	3:SP2_SP3_SP3	N[3]	C[3]	C[3]	4:4:1:	4:3:3:1:	4:3:3:1:	C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:C[6a]-3:N[3]-3:H-1:	N[3](C[3]C[6a]C[3]H)2(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H)	N[3](C[3]C[6a]C[3]H)2(H){4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H){2|H<1>,4|C<3>}	61.6787	0.000	1	61.6787	0.000	1	61.6787	0.000	1	61.6787	0.000	1	62.2776	1.072	9	61.5432	1.752	15
138	486	486	3:SP2_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	3:4:3:1:	4:3:3:1:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CNO)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CNO)(H){2|C<3>}	63.4890	0.000	1	63.4890	0.000	1	63.4890	0.000	1	63.4890	0.000	1	62.2776	1.072	9	61.5432	1.752	15
138	486	486	3:SP2_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	3:4:3:1:	4:3:3:4:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:C-4:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]C)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CN[5]O)(CH3)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CN[5]O)(CH3){2|C<3>}	64.2798	0.000	1	64.2798	0.000	1	64.2798	0.000	1	64.2798	0.000	1	62.2776	1.072	9	61.5432	1.752	15
138	486	486	3:SP2_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	3:4:3:3:	4:3:3:1:	C[3]-4:C[3]-4:C[6a]-3:	C[5a]-3:C[3]-4:N[3]-3:C[6a]-3:	C[3]-4:N[3]-3:C[6a]-3:H-1:	N[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(C[6a]C[6a]2)	C[3](C[5a]C[5a]O[5a])(C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)	C[3](C[3]C[5a]C[6a]N[3])(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	N[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,7|C<3>}	C[3](C[5a]C[5a]O[5a])(C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2){3|H<1>,8|C<3>}	C[3](C[3]C[5a]C[6a]N[3])(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){1|O<2>,2|H<1>,7|C<3>}	62.8079	0.000	1	62.8079	0.000	1	62.8079	0.000	1	62.8079	0.000	1	62.2776	1.072	9	61.5432	1.752	15
138	486	486	3:SP2_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	3:4:3:4:	4:3:1:1:	C[3]-4:C[3]-4:C[6a]-3:	N[3]-3:C[3]-4:C[6a]-3:C-4:	C[3]-4:N[3]-3:Cl-1:Cl-1:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(C[6a]C[6a]2)	C[3](N[3]C[6a]C[3])(C[3]N[3]Cl2)(C[6a]C[6a]2)(CC[5]HH)	C[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(Cl)2	N[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	C[3](N[3]C[6a]C[3])(C[3]N[3]Cl2)(C[6a]C[6a]2)(CC[5]HH){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(Cl)2{4|C<3>}	62.0544	0.000	1	62.0544	0.000	1	62.0544	0.000	1	62.0544	0.000	1	62.2776	1.072	9	61.5432	1.752	15
138	486	486	3:SP2_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	4:3:1:1:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]HH)2(CCN)	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	N[3](C[3]C[3]HH)2(CCN)	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	61.6716	0.000	1	61.6716	0.000	1	61.6716	0.000	1	61.6716	0.000	1	62.2776	1.072	9	61.5432	1.752	15
138	486	486	3:SP2_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	4:3:3:1:	4:3:3:1:	C[3]-4:C[3]-4:C[6a]-3:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:C[6a]-3:H-1:	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2){1|H<1>,1|O<2>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	61.2043	0.000	1	61.2043	0.000	1	61.2043	0.000	1	61.2043	0.000	1	62.2776	1.072	9	61.5432	1.752	15
138	486	486	3:SP2_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	4:3:3:4:	4:3:3:1:	C[3]-4:C[3]-4:C[6a]-3:	C[3]-4:N[3]-3:C[6a]-3:Si-4:	C[3]-4:N[3]-3:C[6a]-3:H-1:	N[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(SiC3)	C[3](C[3]C[6a]N[3]Si)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	N[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(SiC3){2|H<1>,6|C<3>}	C[3](C[3]C[6a]N[3]Si)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	61.4136	0.000	1	61.4136	0.000	1	61.4136	0.000	1	61.4136	0.000	1	62.2776	1.072	9	61.5432	1.752	15
138	486	486	3:SP3_SP3_SP3	N[3,4,4]	C[3,4,5]	C[3,4,5]	4:4:4:	3:4:4:3:	4:3:3:1:	C[3,4,5]-4:C[4,4,5,6]-4:C[3,4,5]-4:	N[3,4,4]-3:C[3,4,5]-4:C[4,5,6]-4:C[6a]-3:	C[3,4,5]-4:N[3,4,4]-3:C[4,5]-3:H-1:	N[3,4,4](C[3,4,5]C[3,4,5]C[4,5,6]C[6a])(C[4,4,5,6]C[4,5,6]C[4,5]C[6])(C[3,4,5]C[3,4,5]C[4,5]H)	C[3,4,5](N[3,4,4]C[4,4,5,6]C[3,4,5])(C[3,4,5]N[3,4,4]C[4,5]H)(C[4,5,6]C[4,4,5,6]C[6]H)(C[6a]C[6a]2)	C[3,4,5](C[3,4,5]C[4,5,6]N[3,4,4]C[6a])(N[3,4,4]C[4,4,5,6]C[3,4,5])(C[4,5]C[4,4,5,6]O)(H)	N[3,4,4](C[3,4,5]C[3,4,5]C[4,5,6]C[6a])(C[4,4,5,6]C[4,5,6]C[4,5]C[6])(C[3,4,5]C[3,4,5]C[4,5]H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[3,4,5](N[3,4,4]C[4,4,5,6]C[3,4,5])(C[3,4,5]N[3,4,4]C[4,5]H)(C[4,5,6]C[4,4,5,6]C[6]H)(C[6a]C[6a]2){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[3,4,5](C[3,4,5]C[4,5,6]N[3,4,4]C[6a])(N[3,4,4]C[4,4,5,6]C[3,4,5])(C[4,5]C[4,4,5,6]O)(H){1|H<1>,2|C<3>,2|C<4>}	58.8860	0.000	1	58.8860	0.000	1	58.8860	0.000	1	58.8860	0.000	1	58.8860	0.000	1	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3,5,6]	C[3,6]	4:4:3:	4:3:4:1:	4:3:4:1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:	C[3,6]-4:N[3,5]-3:C[5,6]-4:H-1:	C[3,5,6]-4:N[3,5]-3:C[6]-4:H-1:	N[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O)	C[3,5,6](C[3,6]N[3,5]C[6]H)(N[3,5]C[3,6]C[5])(C[5,6]C[6]O[5]H)(H)	C[3,6](C[3,5,6]C[5,6]N[3,5]H)(N[3,5]C[3,5,6]C[5])(C[6]O[6]HO)(H)	N[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O){1|C<4>,2|H<1>,2|O<2>}	C[3,5,6](C[3,6]N[3,5]C[6]H)(N[3,5]C[3,6]C[5])(C[5,6]C[6]O[5]H)(H){1|C<4>,1|O<1>,2|H<1>,2|O<2>}	C[3,6](C[3,5,6]C[5,6]N[3,5]H)(N[3,5]C[3,5,6]C[5])(C[6]O[6]HO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	59.2788	0.001	2	59.2788	0.000	2	59.2788	0.000	2	59.2788	0.000	2	59.4461	0.084	3	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3,5,6]	C[3,6]	4:4:4:	3:4:3:4:	4:3:3:1:	C[3,5,6]-4:C[3,6]-4:S[5]-4:	C[5,6a]-3:C[3,6]-4:N[3,5]-3:C[6]-4:	C[3,5,6]-4:N[3,5]-3:C[6]-3:H-1:	N[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6]H)(S[5]C[5,6a]OO)	C[3,5,6](C[5,6a]C[5,6a]C[6a])(C[3,6]N[3,5]C[6]H)(N[3,5]C[3,6]S[5])(C[6]C[6]HH)	C[3,6](C[3,5,6]C[5,6a]N[3,5]C[6])(N[3,5]C[3,5,6]S[5])(C[6]C[6]H)(H)	N[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6]H)(S[5]C[5,6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[3,5,6](C[5,6a]C[5,6a]C[6a])(C[3,6]N[3,5]C[6]H)(N[3,5]C[3,6]S[5])(C[6]C[6]HH){2|O<1>,3|H<1>,4|C<3>}	C[3,6](C[3,5,6]C[5,6a]N[3,5]C[6])(N[3,5]C[3,5,6]S[5])(C[6]C[6]H)(H){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	59.7807	0.000	1	59.7807	0.000	1	59.7807	0.000	1	59.7807	0.000	1	59.4461	0.084	3	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3,5]	C[3]	4:3:4:	3:4:3:3:	4:3:3:1:	C[3,5]-4:C[5,6a]-3:C[3]-4:	N[3,5]-3:C[3]-4:C[5]-3:C[6a]-3:	C[3,5]-4:N[3,5]-3:C-3:H-1:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)	C[3,5](N[3,5]C[5,6a]C[3])(C[3]N[3,5]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[5,6a]C[3,5])(CC[6a]O)(H)	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH){1|H<1>,1|O<1>,4|C<3>}	C[3,5](N[3,5]C[5,6a]C[3])(C[3]N[3,5]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[5,6a]C[3,5])(CC[6a]O)(H){1|O<1>,4|C<3>}	61.5246	0.000	1	61.5246	0.000	1	61.5246	0.000	1	61.5246	0.000	1	60.2303	0.525	10	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3,5]	C[3]	4:4:4:	3:3:4:3:	4:3:3:1:	C[3,5]-4:S[5]-4:C[3]-4:	C[5,6a]-3:N[3,5]-3:C[3]-4:C-3:	C[3,5]-4:N[3,5]-3:C-3:H-1:	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CH)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CH)(COO)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(H)	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CH){2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CH)(COO){1|H<1>,2|C<3>,2|O<1>}	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(H){2|C<3>,2|O<1>}	60.6355	1.244	2	60.6355	1.547	2	60.6355	1.547	2	60.4053	0.933	3	60.2303	0.525	10	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3,5]	C[3]	4:4:4:	3:3:4:3:	4:3:3:1:	C[3,5]-4:S[5]-4:C[3]-4:	C[5,6a]-3:N[3,5]-3:C[3]-4:C-3:	C[3,5]-4:N[3,5]-3:C-3:I-1:	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CI)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CI)(COO)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(I)	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CI){2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CI)(COO){1|H<1>,2|C<3>,2|O<1>}	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(I){2|C<3>,2|O<1>}	59.9450	0.000	1	59.9450	0.000	1	59.9450	0.000	1	60.4053	0.933	3	60.2303	0.525	10	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3,5]	C[3]	4:4:4:	3:4:3:1:	4:3:3:1:	C[3,5]-4:C[3]-4:S[5]-4:	C[5,6a]-3:C[3]-4:N[3,5]-3:H-1:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	N[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]H)(S[5]C[5,6a]OO)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3,5]C[6a]H)(N[3,5]C[3]S[5])(H)	C[3](C[3,5]C[5,6a]N[3,5]H)(N[3,5]C[3,5]S[5])(C[6a]C[6a]2)(H)	N[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]H)(S[5]C[5,6a]OO){4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3,5]C[6a]H)(N[3,5]C[3]S[5])(H){1|H<1>,2|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]N[3,5]H)(N[3,5]C[3,5]S[5])(C[6a]C[6a]2)(H){2|H<1>,2|O<1>,4|C<3>}	59.8556	0.000	1	59.8556	0.000	1	59.8556	0.000	1	59.8556	0.000	1	60.2303	0.525	10	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3,5]	C[3]	4:4:4:	3:4:3:4:	4:3:3:1:	C[3,5]-4:C[3]-4:S[5]-4:	N[3,5]-3:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:N[3,5]-3:C-3:H-1:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(S[5]C[5]OO)	C[3,5](N[3,5]C[3]S[5])(C[3]N[3,5]CH)(C[6a]C[6a]2)(C[5]C[5]HH)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]S[5])(CCH)(H)	N[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(S[5]C[5]OO){2|C<3>,4|H<1>}	C[3,5](N[3,5]C[3]S[5])(C[3]N[3,5]CH)(C[6a]C[6a]2)(C[5]C[5]HH){2|C<3>,2|O<1>,4|H<1>}	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]S[5])(CCH)(H){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	59.7574	0.000	1	59.7574	0.000	1	59.7574	0.000	1	59.7574	0.000	1	60.2303	0.525	10	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3,5]	C[3]	4:4:4:	4:3:4:3:	4:3:1:1:	C[3,5]-4:C[5]-4:C[3]-4:	C[5]-4:N[3,5]-3:C[3]-4:C[6a]-3:	C[3,5]-4:N[3,5]-3:H-1:H-1:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)	C[3,5](C[5]C[6a]N[5]H)(N[3,5]C[3]C[5])(C[3]N[3,5]HH)(C[6a]C[6a]2)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(H)2	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]HH){1|H<1>,6|C<3>}	C[3,5](C[5]C[6a]N[5]H)(N[3,5]C[3]C[5])(C[3]N[3,5]HH)(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(H)2{1|N<3>,2|H<1>,4|C<3>}	60.1455	0.624	2	60.1455	0.389	2	60.1455	0.389	2	60.1455	0.389	2	60.2303	0.525	10	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3,5]	C[3]	4:4:4:	4:3:4:4:	4:3:3:1:	C[3,5]-4:C[5]-4:C[3]-4:	C[5,5]-4:N[3,5]-3:C[3]-4:C-4:	C[3,5]-4:N[3,5]-3:C-3:H-1:	N[3,5](C[3,5]C[5,5]C[3]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]CH)	C[3,5](C[5,5]C[5,6a]C[5]N[5])(N[3,5]C[3]C[5])(C[3]N[3,5]CH)(CH3)	C[3](C[3,5]C[5,5]N[3,5]C)(N[3,5]C[3,5]C[5])(COO)(H)	N[3,5](C[3,5]C[5,5]C[3]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]CH){1|H<1>,4|C<3>}	C[3,5](C[5,5]C[5,6a]C[5]N[5])(N[3,5]C[3]C[5])(C[3]N[3,5]CH)(CH3){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3](C[3,5]C[5,5]N[3,5]C)(N[3,5]C[3,5]C[5])(COO)(H){1|H<1>,1|N<3>,3|C<3>}	59.8487	0.000	1	59.8487	0.000	1	59.8487	0.000	1	59.8487	0.000	1	60.2303	0.525	10	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3,5]	C[3]	4:4:4:	4:4:3:1:	4:3:3:1:	C[3,5]-4:C[5,5]-4:C[3]-4:	C[5,5]-4:C[3]-4:N[3,5]-3:H-1:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	N[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]C[3x5]N[5]H)(C[3]C[3,5]C[6a]H)	C[3,5](C[5,5]C[3x5]N[5]H)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,5]C[3])(H)	C[3](C[3,5]C[5,5]N[3,5]H)(N[3,5]C[3,5]C[5,5])(C[6a]C[6a]2)(H)	N[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]C[3x5]N[5]H)(C[3]C[3,5]C[6a]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[3,5](C[5,5]C[3x5]N[5]H)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,5]C[3])(H){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	C[3](C[3,5]C[5,5]N[3,5]H)(N[3,5]C[3,5]C[5,5])(C[6a]C[6a]2)(H){1|C<4>,2|C<3>,2|N<3>,4|H<1>}	59.8094	0.000	1	59.8094	0.000	1	59.8094	0.000	1	59.8094	0.000	1	60.2303	0.525	10	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3]	C[3,5]	4:4:3:	4:3:3:1:	3:4:4:1:	C[3,5]-4:C[3]-4:C[5]-3:	C[3,5]-4:N[3,5]-3:C-3:H-1:	N[3,5]-3:C[3]-4:C[5]-4:H-1:	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H)	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]CH)(C[5]C[5]HH)(H)	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C){4|H<1>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,2|H<1>}	59.3600	0.000	1	59.3600	0.000	1	59.3600	0.000	1	59.3600	0.000	1	60.9015	0.414	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3]	C[3,5]	4:4:4:	3:4:3:1:	4:3:4:3:	C[4,5]-4:C[3]-4:C[3,5]-4:	N[3,5]-3:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:N[3,5]-3:C[5]-4:C-3:	N[3,5](C[4,5]N[4,5]C[4]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)	C[3](N[3,5]C[3,5]C[4,5])(C[3,5]N[3,5]C[5]C)(C[6a]C[6a]2)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[4,5]C[3])(C[5]N[4,5]CH)(COO)	N[3,5](C[4,5]N[4,5]C[4]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C){3|H<1>,4|C<3>}	C[3](N[3,5]C[3,5]C[4,5])(C[3,5]N[3,5]C[5]C)(C[6a]C[6a]2)(H){2|Cl<1>,1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[4,5]C[3])(C[5]N[4,5]CH)(COO){1|C<4>,1|H<1>,3|C<3>}	60.9282	0.000	1	60.9282	0.000	1	60.9282	0.000	1	60.9282	0.000	1	60.9015	0.414	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3]	C[3,5]	4:4:4:	4:3:1:1:	3:4:3:4:	C[3,5]-4:C[5]-4:C[3]-4:	C[3,5]-4:N[3,5]-3:H-1:H-1:	N[3,5]-3:C[3]-4:C[6a]-3:C[5]-4:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(H)2	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]CC)	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]HH){1|C<4>,1|H<1>,5|C<3>}	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(H)2{1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]CC){3|C<3>,4|H<1>}	60.4135	0.000	1	60.4135	0.000	1	60.4135	0.000	1	60.4135	0.000	1	60.9015	0.414	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3]	C[3,5]	4:4:4:	4:3:3:1:	4:3:3:1:	C[3]-4:C[3,5]-4:C[5]-4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3]-4:N[3,5]-3:C[5]-3:H-1:	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]CC)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[6a]N[5])(H)	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]CC){3|C<3>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[6a]N[5])(H){2|C<4>,4|C<3>}	61.3563	0.285	4	61.3563	0.081	4	61.3563	0.081	4	61.3563	0.081	4	60.9015	0.414	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3]	C[3,5]	4:4:4:	4:3:3:1:	4:3:3:2:	C[3]-4:C[3,5]-4:C[5]-4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3]-4:N[3,5]-3:C[5]-3:C-2:	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]H)	C[3](C[3,5]N[3,5]C[5]C)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[5]N)(CN)	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]H){1|C<2>,1|N<3>,4|C<3>}	C[3](C[3,5]N[3,5]C[5]C)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|N<3>,3|H<1>,4|C<3>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[5]N)(CN){1|C<2>,1|H<1>,3|C<3>}	61.2466	0.000	1	61.2466	0.000	1	61.2466	0.000	1	61.2466	0.000	1	60.9015	0.414	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3]	C[3,5]	4:4:4:	4:3:3:1:	4:3:3:4:	C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3]-4:N[3,5]-3:C[6a]-3:C[5]-4:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]C[6a]N[5]H)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[6a]C[6a]2)(C[5]N[5]CC)	N[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]C[6a]N[5]H){1|C<4>,1|H<1>,7|C<3>}	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,3|H<1>,6|C<3>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[6a]C[6a]2)(C[5]N[5]CC){4|H<1>,5|C<3>}	61.3526	0.000	1	61.3526	0.000	1	61.3526	0.000	1	61.3526	0.000	1	60.9015	0.414	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3]	C[3,5]	4:4:4:	4:3:3:1:	4:3:4:1:	C[3]-4:C[3,5]-4:C[5]-4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3]-4:N[3,5]-3:C[5]-4:H-1:	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[3]O[5]H)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]O[5]HO)(H)	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[3]O[5]H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]O[5]HO)(H){1|C<4>,1|H<1>,2|C<3>}	60.3421	0.000	1	60.3421	0.000	1	60.1418	0.080	2	60.1418	0.080	2	60.9015	0.414	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3]	C[3,5]	4:4:4:	4:3:3:1:	4:3:4:1:	C[3]-4:C[3,5]-4:C[5]-4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3]-4:N[3,5]-3:C[5]-4:H-1:	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(H)	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H){2|H<1>,5|C<3>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|N<3>,3|C<3>,5|H<1>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(H){1|H<1>,4|C<3>}	59.9414	0.000	1	59.9414	0.000	1	60.1418	0.080	2	60.1418	0.080	2	60.9015	0.414	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3]	C[3,5]	4:4:4:	4:3:3:1:	4:3:4:3:	C[3]-4:C[3,5]-4:C[5]-4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3]-4:N[3,5]-3:C[5]-4:C-3:	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)	C[3](C[3,5]N[3,5]C[5]C)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(CC[6a]O)	N[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH){2|H<1>,3|C<3>}	C[3](C[3,5]N[3,5]C[5]C)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,6|H<1>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(CC[6a]O){2|H<1>,3|C<3>}	61.4099	0.152	2	61.4099	0.023	2	61.4099	0.023	2	61.4099	0.023	2	60.9015	0.414	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3]	C[3,5]	4:4:4:	4:3:3:1:	4:4:3:3:	C[5,6]-4:C[3,5]-4:C[3]-4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[5,6]-4:C[3]-4:N[3,5]-3:C-3:	N[3,5](C[5,6]N[5,6]C[6a]C[6])(C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[6a]H)	C[3](C[3,5]C[5,6]N[3,5]C)(N[3,5]C[3,5]C[5,6])(C[6a]C[6a]2)(H)	C[3,5](C[5,6]N[5,6]C[6]C)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,6]C[3])(COO)	N[3,5](C[5,6]N[5,6]C[6a]C[6])(C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[6a]H){1|C<4>,1|H<1>,1|N<2>,6|C<3>}	C[3](C[3,5]C[5,6]N[3,5]C)(N[3,5]C[3,5]C[5,6])(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	C[3,5](C[5,6]N[5,6]C[6]C)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,6]C[3])(COO){1|N<2>,2|H<1>,5|C<3>}	60.9157	0.000	1	60.9157	0.000	1	60.9157	0.000	1	60.9157	0.000	1	60.9015	0.414	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,5]	C[3]	C[3,5]	4:4:4:	4:3:3:4:	4:3:4:1:	C[3]-4:C[3,5]-4:C[5]-4:	C[3,5]-4:N[3,5]-3:C[6a]-3:C-4:	C[3]-4:N[3,5]-3:C[5]-4:F-1:	N[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]F)(C[5]C[6a]C[5]C)	C[3](C[3,5]N[3,5]C[5]F)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(CF3)	C[3,5](C[3]N[3,5]C[6a]C)(N[3,5]C[3]C[5])(C[5]C[5]FF)(F)	N[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]F)(C[5]C[6a]C[5]C){4|C<3>,4|F<1>}	C[3](C[3,5]N[3,5]C[5]F)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(CF3){2|C<4>,2|F<1>,2|H<1>,3|C<3>}	C[3,5](C[3]N[3,5]C[6a]C)(N[3,5]C[3]C[5])(C[5]C[5]FF)(F){1|C<4>,2|F<1>,3|C<3>}	60.7770	0.000	1	60.7770	0.000	1	60.7770	0.000	1	60.7770	0.000	1	60.9015	0.414	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,6]	C[3,3x6]	C[3,6,6]	4:4:3:	4:3:4:4:	4:3:4:1:	C[3,3x6]-4:C[3,6,6]-4:C[6]-3:	C[3,6,6]-4:N[3,6]-3:C[4,6,6]-4:C[6]-4:	C[3,3x6]-4:N[3,6]-3:C[6,6]-4:H-1:	N[3,6](C[3,3x6]C[3,6,6]C[4,6,6]C[6])(C[3,6,6]C[3,3x6]C[6,6]H)(C[6]O[6]O)	C[3,3x6](C[3,6,6]C[6,6]N[3,6]H)(N[3,6]C[3,6,6]C[6])(C[4,6,6]C[4,6]2H)(C[6]C[6]HH)	C[3,6,6](C[3,3x6]C[4,6,6]N[3,6]C[6])(N[3,6]C[3,3x6]C[6])(C[6,6]C[4,6,6]HH)(H)	N[3,6](C[3,3x6]C[3,6,6]C[4,6,6]C[6])(C[3,6,6]C[3,3x6]C[6,6]H)(C[6]O[6]O){4|C<4>,5|H<1>}	C[3,3x6](C[3,6,6]C[6,6]N[3,6]H)(N[3,6]C[3,6,6]C[6])(C[4,6,6]C[4,6]2H)(C[6]C[6]HH){1|O<1>,1|O<2>,3|C<4>,6|H<1>}	C[3,6,6](C[3,3x6]C[4,6,6]N[3,6]C[6])(N[3,6]C[3,3x6]C[6])(C[6,6]C[4,6,6]HH)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	60.4418	0.000	1	60.4418	0.000	1	60.4418	0.000	1	60.4418	0.000	1	60.4418	0.000	1	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,6]	C[3,5]	C[3,5,6]	4:4:4:	4:3:3:1:	4:3:4:1:	C[3,5,6]-4:C[3,5]-4:S[6]-4:	C[3,5,6]-4:N[3,6]-3:C[5]-3:H-1:	C[3,5]-4:N[3,6]-3:C[5,6]-4:H-1:	N[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(S[6]O[6]OO)	C[3,5](C[3,5,6]C[5,6]N[3,6]H)(N[3,6]C[3,5,6]S[6])(C[5]O[5]O)(H)	C[3,5,6](C[3,5]N[3,6]C[5]H)(N[3,6]C[3,5]S[6])(C[5,6]C[6]O[5]H)(H)	N[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(S[6]O[6]OO){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,5](C[3,5,6]C[5,6]N[3,6]H)(N[3,6]C[3,5,6]S[6])(C[5]O[5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|O<1>}	C[3,5,6](C[3,5]N[3,6]C[5]H)(N[3,6]C[3,5]S[6])(C[5,6]C[6]O[5]H)(H){1|O<2>,2|H<1>,3|O<1>}	60.1117	0.000	1	60.1117	0.000	1	60.1117	0.000	1	60.1117	0.000	1	60.1117	0.000	1	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,6]	C[3,6,6]	C[3]	4:4:4:	3:4:4:3:	4:3:4:1:	C[3,6,6]-4:C[3]-4:Si[6]-4:	N[3,6]-3:C[3]-4:C[6,6]-4:C[6]-3:	C[3,6,6]-4:N[3,6]-3:C-4:H-1:	N[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]CH)(Si[6]O[6]CC)	C[3,6,6](N[3,6]Si[6]C[3])(C[3]N[3,6]CH)(C[6,6]C[6]2H)(C[6]C[6]H)	C[3](C[3,6,6]C[6,6]N[3,6]C[6])(N[3,6]C[3,6,6]Si[6])(CCCH)(H)	N[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]CH)(Si[6]O[6]CC){1|C<4>,2|C<3>,2|H<1>}	C[3,6,6](N[3,6]Si[6]C[3])(C[3]N[3,6]CH)(C[6,6]C[6]2H)(C[6]C[6]H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3](C[3,6,6]C[6,6]N[3,6]C[6])(N[3,6]C[3,6,6]Si[6])(CCCH)(H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	61.0972	0.000	1	61.0972	0.000	1	61.0972	0.000	1	61.0972	0.000	1	61.0972	0.000	1	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,6]	C[3,6]	C[3,6,6]	4:4:4:	4:3:4:1:	4:3:4:3:	C[3,6,6]-4:C[3,6]-4:C[6]-4:	C[3,6,6]-4:N[3,6]-3:C[6]-4:H-1:	C[3,6]-4:N[3,6]-3:C[6]-4:C[6]-3:	N[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]CC)	C[3,6](C[3,6,6]N[3,6]C[6]2)(N[3,6]C[3,6,6]C[6])(C[6]O[6]HH)(H)	C[3,6,6](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(C[6]C[6]HH)(C[6]O[6]O)	N[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]CC){1|C<4>,1|O<1>,2|O<2>,6|H<1>}	C[3,6](C[3,6,6]N[3,6]C[6]2)(N[3,6]C[3,6,6]C[6])(C[6]O[6]HH)(H){1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C[3,6,6](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(C[6]C[6]HH)(C[6]O[6]O){1|O<2>,3|C<4>,4|H<1>}	61.9683	0.000	1	61.9683	0.000	1	61.9683	0.000	1	61.9683	0.000	1	61.9683	0.000	1	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,6]	C[3,6]	C[3]	4:3:4:	3:3:4:3:	4:3:1:1:	C[3,6]-4:C[6,6a]-3:C[3]-4:	C[5a,6]-3:N[3,6]-3:C[3]-4:C[6a]-3:	C[3,6]-4:N[3,6]-3:H-1:H-1:	N[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH)	C[3,6](C[5a,6]N[5a,6]C[5a])(N[3,6]C[6,6a]C[3])(C[3]N[3,6]HH)(C[6a]C[6a]2)	C[3](C[3,6]C[5a,6]N[3,6]C[6a])(N[3,6]C[6,6a]C[3,6])(H)2	N[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH){1|H<1>,1|N<3>,5|C<3>}	C[3,6](C[5a,6]N[5a,6]C[5a])(N[3,6]C[6,6a]C[3])(C[3]N[3,6]HH)(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[3](C[3,6]C[5a,6]N[3,6]C[6a])(N[3,6]C[6,6a]C[3,6])(H)2{1|N<3>,5|C<3>}	60.5041	0.000	1	60.5041	0.000	1	60.5041	0.000	1	60.5041	0.000	1	60.5475	0.565	6	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,6]	C[3,6]	C[3]	4:4:3:	3:4:3:2:	4:3:4:1:	C[3,6]-4:C[3]-4:C[6]-3:	N[3,6]-3:C[3]-4:C[6a]-3:O[6]-2:	C[3,6]-4:N[3,6]-3:C-4:H-1:	N[3,6](C[3,6]C[6a]C[3]O[6])(C[3]C[3,6]CH)(C[6]C[6]O)	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6a]C[6a]2)(O[6]C[6])	C[3](C[3,6]N[3,6]C[6a]O[6])(N[3,6]C[3,6]C[6])(CH3)(H)	N[3,6](C[3,6]C[6a]C[3]O[6])(C[3]C[3,6]CH)(C[6]C[6]O){4|C<3>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6a]C[6a]2)(O[6]C[6]){1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,6]N[3,6]C[6a]O[6])(N[3,6]C[3,6]C[6])(CH3)(H){1|O<1>,4|C<3>}	61.1003	0.000	1	61.1003	0.000	1	61.1003	0.000	1	61.1003	0.000	1	60.5475	0.565	6	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,6]	C[3,6]	C[3]	4:4:4:	3:3:4:1:	4:3:3:1:	C[3,6]-4:C[3]-4:S[6]-4:	C[6,6a]-3:N[3,6]-3:C[3]-4:H-1:	C[3,6]-4:N[3,6]-3:C-3:H-1:	N[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(S[6]O[6]OO)	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[3]S[6])(C[3]N[3,6]CH)(H)	C[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]S[6])(CC[6a]O)(H)	N[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(S[6]O[6]OO){2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[3]S[6])(C[3]N[3,6]CH)(H){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	C[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]S[6])(CC[6a]O)(H){1|O<2>,2|C<3>,2|O<1>}	61.1489	0.000	1	61.1489	0.000	1	61.1489	0.000	1	61.1489	0.000	1	60.5475	0.565	6	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,6]	C[3,6]	C[3]	4:4:4:	3:4:3:4:	4:3:1:1:	C[3,6]-4:C[3]-4:C[6]-4:	N[3,6]-3:C[3]-4:C[6a]-3:C[6]-4:	C[3,6]-4:N[3,6]-3:H-1:H-1:	N[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]O[6]CC)	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH)	C[3](C[3,6]N[3,6]C[6a]C[6])(N[3,6]C[3,6]C[6])(H)2	N[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]O[6]CC){1|C<4>,2|C<3>,2|H<1>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<2>,1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[3](C[3,6]N[3,6]C[6a]C[6])(N[3,6]C[3,6]C[6])(H)2{1|C<2>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	59.7266	0.725	2	59.7266	0.526	2	59.7266	0.526	2	59.7266	0.526	2	60.5475	0.565	6	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,6]	C[3,6]	C[3]	4:4:4:	4:3:4:3:	4:3:1:1:	C[3,6]-4:C[6]-4:C[3]-4:	C[6]-4:N[3,6]-3:C[3]-4:C-3:	C[3,6]-4:N[3,6]-3:H-1:H-1:	N[3,6](C[3,6]C[3]C[6]C)(C[6]C[6a]C[6]H)(C[3]C[3,6]HH)	C[3,6](C[6]C[6a]C[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(COO)	C[3](C[3,6]N[3,6]C[6]C)(N[3,6]C[3,6]C[6])(H)2	N[3,6](C[3,6]C[3]C[6]C)(C[6]C[6a]C[6]H)(C[3]C[3,6]HH){2|H<1>,4|C<3>}	C[3,6](C[6]C[6a]C[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(COO){2|H<1>,4|C<3>}	C[3](C[3,6]N[3,6]C[6]C)(N[3,6]C[3,6]C[6])(H)2{2|H<1>,4|C<3>}	61.0786	0.000	1	61.0786	0.000	1	61.0786	0.000	1	61.0786	0.000	1	60.5475	0.565	6	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,6]	C[3]	C[3,6]	4:4:3:	4:3:4:1:	3:4:4:1:	C[3,6]-4:C[3]-4:C[6]-3:	C[3,6]-4:N[3,6]-3:C-4:H-1:	N[3,6]-3:C[3]-4:C[6]-4:H-1:	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]O)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(CCCH)(H)	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6]N[5,6]CH)(H)	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6]N[5,6]CH)(H){1|O<1>,2|C<4>}	60.9581	0.000	1	60.9581	0.000	1	60.9581	0.000	1	60.9581	0.000	1	60.6382	0.076	4	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,6]	C[3]	C[3,6]	4:4:4:	4:3:1:1:	4:3:4:1:	C[3,6]-4:C[6]-4:C[3]-4:	C[3,6]-4:N[3,6]-3:H-1:H-1:	C[6]-4:N[3,6]-3:C[3]-4:H-1:	N[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]HH)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2	C[3,6](C[6]C[6a]O[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(H)	N[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]HH){1|O<2>,3|C<3>,3|H<1>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[3,6](C[6]C[6a]O[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(H){1|C<4>,4|C<3>}	60.6712	0.000	1	60.6712	0.000	1	60.6712	0.000	1	60.6712	0.000	1	60.6382	0.076	4	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3,6]	C[3]	C[3,6]	4:4:4:	4:3:3:1:	4:3:4:1:	C[3]-4:C[3,6]-4:C[6]-4:	C[3,6]-4:N[3,6]-3:C[6a]-3:H-1:	C[3]-4:N[3,6]-3:C[6]-4:H-1:	N[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(C[6a]C[6a]2)(H)	C[3,6](C[3]N[3,6]C[6a]H)(N[3,6]C[3]C[6])(C[6]O[6]CO)(H)	N[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(C[6a]C[6a]2)(H){2|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[3,6](C[3]N[3,6]C[6a]H)(N[3,6]C[3]C[6])(C[6]O[6]CO)(H){1|C<4>,2|C<3>,2|H<1>}	60.4618	0.249	2	60.4618	0.062	2	60.4618	0.062	2	60.4618	0.062	2	60.6382	0.076	4	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,3]	C[3]	4:4:3:	4:3:3:4:	4:3:4:1:	C[3,3]-4:C[3]-4:N[5]-3:	C[3,6]-4:N[3,6]-3:N[3]-3:C[3]-4:	C[3,3]-4:N[3]-3:C-4:H-1:	N[3](C[3,3]C[3,6]N[3,6]C[3])(C[3]C[3,3]CH)(N[5]C[5]2)	C[3,3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(N[3]C[3]N[5])(C[3]N[3]CH)	C[3](C[3,3]C[3,6]N[3,6]N[3])(N[3]C[3,3]N[5])(CCHH)(H)	N[3](C[3,3]C[3,6]N[3,6]C[3])(C[3]C[3,3]CH)(N[5]C[5]2){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	C[3,3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(N[3]C[3]N[5])(C[3]N[3]CH){1|O<1>,1|O<2>,2|C<3>,3|C<4>}	C[3](C[3,3]C[3,6]N[3,6]N[3])(N[3]C[3,3]N[5])(CCHH)(H){1|C<4>,1|H<1>,3|C<3>}	58.1908	0.000	1	58.1908	0.000	1	58.1908	0.000	1	58.1908	0.000	1	58.1908	0.000	1	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,4]	C[3,4]	4:4:4:	4:3:3:1:	4:3:3:1:	C[3,4]-4:C[3,4]-4:C-4:	C[3,4]-4:N[3]-3:N[4]-3:H-1:	C[3,4]-4:N[3]-3:C[4]-3:H-1:	N[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]N[4]H)(CCHH)	C[3,4](C[3,4]C[4]N[3]H)(N[3]C[3,4]C)(N[4]C[4]C)(H)	C[3,4](C[3,4]N[3]N[4]H)(N[3]C[3,4]C)(C[4]N[4]H)(H)	N[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]N[4]H)(CCHH){1|C<4>,1|H<1>}	C[3,4](C[3,4]C[4]N[3]H)(N[3]C[3,4]C)(N[4]C[4]C)(H){1|H<1>}	C[3,4](C[3,4]N[3]N[4]H)(N[3]C[3,4]C)(C[4]N[4]H)(H){1|C<4>}	72.4785	0.000	1	72.4785	0.000	1	72.4785	0.000	1	72.4785	0.000	1	72.4785	0.000	1	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,5,6]	C[3,5,6]	4:4:4:	4:4:3:1:	4:4:3:1:	C[3,5,6]-4:C[3,5,6]-4:S-4:	C[3,5,6]-4:C[5,5,6]-4:N[3]-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:N[3]-3:H-1:	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO)	C[3,5,6](C[3,5,6]C[5,5,6]N[3]H)(C[5,5,6]C[5,5]C[5,6]H)(N[3]C[3,5,6]S)(H)	C[3,5,6](C[3,5,6]C[5,5,6]N[3]H)(C[5,5,6]C[5,5]C[5,6]H)(N[3]C[3,5,6]S)(H)	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO){2|H<1>,3|C<4>}	C[3,5,6](C[3,5,6]C[5,5,6]N[3]H)(C[5,5,6]C[5,5]C[5,6]H)(N[3]C[3,5,6]S)(H){1|C<4>,5|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]N[3]H)(C[5,5,6]C[5,5]C[5,6]H)(N[3]C[3,5,6]S)(H){1|C<4>,5|H<1>}	58.3383	0.000	1	58.3383	0.000	1	58.3383	0.000	1	58.7549	0.236	3	58.7549	0.236	3	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,5,6]	C[3,5,6]	4:4:4:	4:4:3:1:	4:4:3:1:	C[3,5,6]-4:C[3,5,6]-4:S-4:	C[5,5,6]-4:C[3,5,6]-4:N[3]-3:H-1:	C[5,5,6]-4:C[3,5,6]-4:N[3]-3:H-1:	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO)	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H)	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H)	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO){2|H<1>,3|C<4>}	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H){1|C<3>,1|C<4>,4|H<1>}	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H){1|C<3>,1|C<4>,4|H<1>}	59.2885	0.000	1	59.2885	0.000	1	58.9631	0.212	2	58.7549	0.236	3	58.7549	0.236	3	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,5,6]	C[3,5,6]	4:4:4:	4:4:3:1:	4:4:3:1:	C[3,5,6]-4:C[3,5,6]-4:S-4:	C[5,5,6]-4:C[3,5,6]-4:N[3]-3:H-1:	C[5,5,6]-4:C[3,5,6]-4:N[3]-3:H-1:	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H)	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H){1|H<1>,2|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H){1|H<1>,2|C<3>}	58.6378	0.000	1	58.6378	0.000	1	58.9631	0.212	2	58.7549	0.236	3	58.7549	0.236	3	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,5]	C[3,5]	4:4:1:	4:3:3:2:	4:3:4:3:	C[3,5]-4:C[3,5]-4:H-1:	C[3,5]-4:C[6a]-3:N[3]-3:O[5]-2:	C[3,5]-4:N[3]-3:C[5]-4:C-3:	N[3](C[3,5]C[3,5]C[6a]O[5])(C[3,5]C[3,5]C[5]C)(H)	C[3,5](C[3,5]C[5]N[3]C)(C[6a]C[6a]2)(N[3]C[3,5]H)(O[5]C[5])	C[3,5](C[3,5]C[6a]N[3]O[5])(N[3]C[3,5]H)(C[5]C[5]HH)(COO)	N[3](C[3,5]C[3,5]C[6a]O[5])(C[3,5]C[3,5]C[5]C)(H){2|H<1>,3|C<3>}	C[3,5](C[3,5]C[5]N[3]C)(C[6a]C[6a]2)(N[3]C[3,5]H)(O[5]C[5]){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[6a]N[3]O[5])(N[3]C[3,5]H)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>}	61.1703	0.000	1	61.1703	0.000	1	61.1703	0.000	1	61.1703	0.000	1	60.8911	0.972	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,5]	C[3,5]	4:4:1:	4:3:3:4:	4:3:3:3:	C[3,5]-4:C[3,5]-4:H-1:	C[3,5]-4:C[5,6a]-3:N[3]-3:C-4:	C[3,5]-4:N[5]-3:C[6a]-3:N[3]-3:	N[3](C[3,5]C[3,5]C[6a]N[5])(C[3,5]C[5,6a]C[3,5]C)(H)	C[3,5](C[3,5]C[6a]N[3]N[5])(C[5,6a]C[5,6a]C[6a])(N[3]C[3,5]H)(CC3)	C[3,5](C[3,5]C[5,6a]N[3]C)(N[5]C[5,6a]S)(C[6a]C[6a]2)(N[3]C[3,5]H)	N[3](C[3,5]C[3,5]C[6a]N[5])(C[3,5]C[5,6a]C[3,5]C)(H){1|S<4>,4|C<3>}	C[3,5](C[3,5]C[6a]N[3]N[5])(C[5,6a]C[5,6a]C[6a])(N[3]C[3,5]H)(CC3){1|H<1>,1|S<4>,4|C<3>}	C[3,5](C[3,5]C[5,6a]N[3]C)(N[5]C[5,6a]S)(C[6a]C[6a]2)(N[3]C[3,5]H){2|H<1>,4|C<3>}	62.0813	0.000	1	62.0813	0.000	1	62.0813	0.000	1	62.0813	0.000	1	60.8911	0.972	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,5]	C[3,5]	4:4:3:	4:3:3:3:	4:3:3:1:	C[3,5]-4:C[3,5]-4:C[6a]-3:	C[3,5]-4:N[3]-3:C[6a]-3:C[5]-3:	C[3,5]-4:N[3]-3:C[5]-3:H-1:	N[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)	C[3,5](C[3,5]C[6a]C[5]N[3])(N[3]C[3,5]C[6a])(C[5]N[5]O)(H)	N[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C[6a])(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[3,5](C[3,5]C[6a]C[5]N[3])(N[3]C[3,5]C[6a])(C[5]N[5]O)(H){1|C<4>,1|O<1>,4|C<3>}	62.2159	0.722	2	62.2159	0.521	2	62.2159	0.521	2	62.2159	0.521	2	60.8911	0.972	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,5]	C[3,5]	4:4:4:	4:3:4:1:	4:3:3:1:	C[3,5]-4:C[3,5]-4:C-4:	C[3,5]-4:N[3]-3:C[5]-4:H-1:	C[3,5]-4:N[3]-3:C[5]-3:H-1:	N[3](C[3,5]C[3,5]C[5]H)2(CC[6a]CH)	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]O)(H)	N[3](C[3,5]C[3,5]C[5]H)2(CC[6a]CH){1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]O)(H){4|H<1>}	60.7377	0.000	1	60.7377	0.000	1	60.7377	0.000	1	60.7377	0.000	1	60.8911	0.972	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,5]	C[3,5]	4:4:4:	4:3:4:1:	4:3:4:1:	C[3,5]-4:C[3,5]-4:S-4:	C[3,5]-4:N[3]-3:C[5]-4:H-1:	C[3,5]-4:N[3]-3:C[5]-4:H-1:	N[3](C[3,5]C[3,5]C[5]H)2(SC[6a]OO)	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]S)(C[5]O[5]HH)(H)	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]S)(C[5]O[5]HH)(H)	N[3](C[3,5]C[3,5]C[5]H)2(SC[6a]OO){1|O<2>,4|H<1>}	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]S)(C[5]O[5]HH)(H){2|H<1>}	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]S)(C[5]O[5]HH)(H){2|H<1>}	58.6050	0.000	1	58.6050	0.000	1	58.6050	0.000	1	58.6050	0.000	1	60.8911	0.972	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,5]	C[3,5]	4:4:4:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C-4:	C[5,5]-4:C[3,5]-4:N[3]-3:H-1:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CC[6a]3)	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H)	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H)	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CC[6a]3){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H){1|O<2>,2|C<3>}	61.0879	0.198	4	61.0879	0.039	4	61.0476	0.067	6	60.7044	0.314	9	60.8911	0.972	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,5]	C[3,5]	4:4:4:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C-4:	C[5,5]-4:C[3,5]-4:N[3]-3:H-1:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CH3)	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H)	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H)	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CH3){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H){2|H<1>,3|C<3>}	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H){1|O<2>,2|C<3>}	60.6530	0.000	1	60.9668	0.197	2	61.0476	0.067	6	60.7044	0.314	9	60.8911	0.972	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,5]	C[3,5]	4:4:4:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:C-4:	C[5,5]-4:C[3,5]-4:N[3]-3:H-1:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CH3)	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H)	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H)	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CH3){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H){1|C<4>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H){1|C<3>,1|C<4>,1|O<2>}	61.2806	0.000	1	60.9668	0.197	2	61.0476	0.067	6	60.7044	0.314	9	60.8911	0.972	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,5]	C[3,5]	4:4:4:	4:4:3:1:	4:4:3:1:	C[3,5]-4:C[3,5]-4:S-4:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	N[3](C[3,5]C[3,5]C[5]H)2(SC[6a]OO)	C[3,5](C[3,5]C[5]N[3]H)(C[5]Si[5]HH)(N[3]C[3,5]S)(H)	C[3,5](C[3,5]C[5]N[3]H)(C[5]Si[5]HH)(N[3]C[3,5]S)(H)	N[3](C[3,5]C[3,5]C[5]H)2(SC[6a]OO){1|Si<4>,4|H<1>}	C[3,5](C[3,5]C[5]N[3]H)(C[5]Si[5]HH)(N[3]C[3,5]S)(H){2|C<3>,2|H<1>}	C[3,5](C[3,5]C[5]N[3]H)(C[5]Si[5]HH)(N[3]C[3,5]S)(H){2|C<3>,2|H<1>}	60.0182	0.173	3	60.0182	0.030	3	60.0182	0.030	3	60.7044	0.314	9	60.8911	0.972	15	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,5]	C[3]	4:4:3:	3:4:3:3:	4:3:1:1:	C[3,5]-4:C[3]-4:S-3:	C[5,6a]-3:C[3]-4:C[5]-3:N[3]-3:	C[3,5]-4:N[3]-3:H-1:H-1:	N[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(SCO)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]HH)(C[5]N[5]O)(N[3]C[3]S)	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]S)(H)2	N[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(SCO){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]HH)(C[5]N[5]O)(N[3]C[3]S){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]S)(H)2{1|N<3>,1|O<1>,2|C<3>}	60.8960	0.000	1	60.8960	0.000	1	60.8960	0.000	1	60.8960	0.000	1	61.6834	2.611	5	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,5]	C[3]	4:4:3:	3:4:3:3:	4:3:3:1:	C[3,5]-4:C[3]-4:C-3:	C[5,6a]-3:C[3]-4:C[5]-3:N[3]-3:	C[3,5]-4:N[3]-3:C-3:H-1:	N[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]CH)(C[5]N[5]O)(N[3]C[3]C)	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]C)(COO)(H)	N[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]CH)(C[5]N[5]O)(N[3]C[3]C){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]C)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	62.9255	0.812	2	62.9255	0.659	2	62.9255	0.659	2	62.9255	0.659	2	61.6834	2.611	5	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,5]	C[3]	4:4:3:	4:4:3:3:	4:3:3:1:	C[3]-4:C[3,5]-4:C-3:	C[3]-4:C[5]-4:C[5]-3:N[3]-3:	C[3,5]-4:C[6a]-3:N[3]-3:H-1:	N[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(COO)	C[3,5](C[3]C[6a]N[3]H)(C[5]N[5]HH)(C[5]C[5]C)(N[3]C[3]C)	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]C)(H)	N[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(COO){1|N<3>,2|H<1>,4|C<3>}	C[3,5](C[3]C[6a]N[3]H)(C[5]N[5]HH)(C[5]C[5]C)(N[3]C[3]C){1|C<4>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]C)(H){1|N<3>,4|C<3>,4|H<1>}	62.3580	0.000	1	62.3580	0.000	1	62.3580	0.000	1	62.3580	0.000	1	61.6834	2.611	5	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,5]	C[3]	4:4:4:	4:4:4:3:	4:3:1:1:	C[3,5]-4:C[3]-4:S-4:	C[5]-4:C[3]-4:C[5]-4:N[3]-3:	C[3,5]-4:N[3]-3:H-1:H-1:	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(SC[6a]OO)	C[3,5](C[5]C[6a]C[5]H)(C[3]N[3]HH)(C[5]N[5]HH)(N[3]C[3]S)	C[3](C[3,5]C[5]2N[3])(N[3]C[3,5]S)(H)2	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[3,5](C[5]C[6a]C[5]H)(C[3]N[3]HH)(C[5]N[5]HH)(N[3]C[3]S){1|H<1>,2|C<3>,2|C<4>}	C[3](C[3,5]C[5]2N[3])(N[3]C[3,5]S)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>}	59.3119	0.000	1	59.3119	0.000	1	59.3119	0.000	1	59.3119	0.000	1	61.6834	2.611	5	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6,6]	C[3,6,6]	4:4:4:	4:3:4:4:	4:3:4:4:	C[3,6,6]-4:C[3,6,6]-4:S-4:	C[3,6,6]-4:N[3]-3:C[6]-4:C[6]-4:	C[3,6,6]-4:N[3]-3:C[6]-4:C[6]-4:	N[3](C[3,6,6]C[3,6,6]C[6]2)2(SC[6a]OO)	C[3,6,6](C[3,6,6]C[6]2N[3])(N[3]C[3,6,6]S)(C[6]C[3,6]HH)(C[6]C[6]HH)	C[3,6,6](C[3,6,6]C[6]2N[3])(N[3]C[3,6,6]S)(C[6]C[3,6]HH)(C[6]C[6]HH)	N[3](C[3,6,6]C[3,6,6]C[6]2)2(SC[6a]OO){4|C<4>,8|H<1>}	C[3,6,6](C[3,6,6]C[6]2N[3])(N[3]C[3,6,6]S)(C[6]C[3,6]HH)(C[6]C[6]HH){1|O<2>,2|C<4>,7|H<1>}	C[3,6,6](C[3,6,6]C[6]2N[3])(N[3]C[3,6,6]S)(C[6]C[3,6]HH)(C[6]C[6]HH){1|O<2>,2|C<4>,7|H<1>}	60.7334	0.000	1	60.7334	0.000	1	60.7334	0.000	1	60.7334	0.000	1	60.7334	0.000	1	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:1:	4:3:2:2:	4:4:3:2:	C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:N[3]-3:O[6]-2:O-2:	C[3,6]-4:C[6]-4:N[3]-3:C-2:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6a])(OC)	C[3,6](C[3,6]N[3]O[6]O)(C[6]C[6,6a]CH)(N[3]C[3,6]H)(CN)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6a])(OC){1|C<4>,1|H<1>,2|C<3>}	C[3,6](C[3,6]N[3]O[6]O)(C[6]C[6,6a]CH)(N[3]C[3,6]H)(CN){2|C<3>}	61.0885	0.000	1	61.0885	0.000	1	61.0885	0.000	1	60.9223	0.075	4	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:1:	4:3:2:2:	4:4:3:2:	C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:N[3]-3:O[6]-2:O-2:	C[6]-4:C[3,6]-4:N[3]-3:C-2:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6])(OC)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(CN)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H){1|H<1>,3|C<3>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6])(OC){1|C<4>,1|H<1>,2|C<3>}	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(CN){4|C<3>}	61.1856	0.000	1	61.1856	0.000	1	60.8668	0.094	3	60.9223	0.075	4	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:1:	4:3:2:2:	4:4:3:2:	C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:N[3]-3:O[6]-2:O-2:	C[6]-4:C[3,6]-4:N[3]-3:C-2:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6a])(OC)	C[3,6](C[6]C[6,6a]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(CN)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H){1|H<1>,3|C<3>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6a])(OC){1|H<1>,3|C<3>}	C[3,6](C[6]C[6,6a]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(CN){4|C<3>}	60.7075	0.187	2	60.7075	0.035	2	60.8668	0.094	3	60.9223	0.075	4	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:1:	4:3:2:2:	4:4:3:3:	C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:N[3]-3:O[6]-2:O-2:	C[6]-4:C[3,6]-4:N[3]-3:C-3:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6])(OC)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(COO)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H){1|H<1>,3|C<3>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6])(OC){1|H<1>,3|C<3>}	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(COO){4|C<3>}	61.0989	0.000	1	61.0989	0.000	1	61.0989	0.000	1	61.0989	0.000	1	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:1:	4:3:3:3:	4:3:2:1:	C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:C[6]-3:C[6a]-3:N[3]-3:	C[3,6]-4:N[3]-3:O[6]-2:H-1:	N[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]O[6]H)(H)	C[3,6](C[3,6]N[3]O[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2)(N[3]C[3,6]H)	C[3,6](C[3,6]C[6a]C[6]N[3])(N[3]C[3,6]H)(O[6]C[6,6a])(H)	N[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]O[6]H)(H){1|O<1>,4|C<3>}	C[3,6](C[3,6]N[3]O[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2)(N[3]C[3,6]H){2|H<1>,4|C<3>}	C[3,6](C[3,6]C[6a]C[6]N[3])(N[3]C[3,6]H)(O[6]C[6,6a])(H){1|O<1>,4|C<3>}	62.0085	0.000	1	62.0085	0.000	1	62.0085	0.000	1	62.0085	0.000	1	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:1:	4:4:3:1:	4:3:4:4:	C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]CH)(N[3]C[3,6]H)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]H)(C[6]C[6]HH)(CH3)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H){3|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]CH)(N[3]C[3,6]H)(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]H)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	57.3718	0.000	1	57.3718	0.000	1	57.3718	0.000	1	57.3718	0.000	1	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:1:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:H-1:	C[5,6]-4:C[3,6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	N[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(H)	C[3,6](C[5,6]O[5,6]O[5]H)(C[3,6]C[6]N[3]H)(N[3]C[3,6]H)(H)	C[3,6](C[3,6]C[5,6]N[3]H)(C[6]C[5,6]FH)(N[3]C[3,6]H)(H)	N[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(H){1|C<4>,1|F<1>,2|H<1>,2|O<2>}	C[3,6](C[5,6]O[5,6]O[5]H)(C[3,6]C[6]N[3]H)(N[3]C[3,6]H)(H){1|F<1>,1|H<1>,2|C<4>}	C[3,6](C[3,6]C[5,6]N[3]H)(C[6]C[5,6]FH)(N[3]C[3,6]H)(H){1|C<4>,2|H<1>,2|O<2>}	60.4759	0.188	4	60.4759	0.035	4	60.4759	0.035	4	60.4759	0.035	4	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:3:	4:3:3:1:	4:3:4:1:	C[3,6]-4:C[3,6]-4:N[6a]-3:	C[3,6]-4:N[3]-3:C[6]-3:H-1:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	N[3](C[3,6]C[3,6]C[6]H)2(N[6a]C[6a]2)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]H)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]HH)(H)	N[3](C[3,6]C[3,6]C[6]H)2(N[6a]C[6a]2){1|N<2>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]H)(H){1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]HH)(H){3|C<3>,3|H<1>}	59.8073	0.000	1	59.8073	0.000	1	59.8073	0.000	1	59.8073	0.000	1	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	3:4:3:1:	4:3:4:1:	C[3,6]-4:C[3,6]-4:S-4:	C[6,6a]-3:C[3,6]-4:N[3]-3:H-1:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6,6a]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H){1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3,6]C[6,6a]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H){2|C<3>,2|H<1>}	59.1284	0.128	2	59.1284	0.016	2	59.2530	0.055	3	59.2530	0.055	3	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	3:4:3:1:	4:3:4:1:	C[3,6]-4:C[3,6]-4:S-4:	C[6,6a]-3:C[3,6]-4:N[3]-3:H-1:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6,6a]N[3]H)(N[3]C[3,6]S)(C[6]N[6]CH)(H)	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|C<2>,1|H<1>,1|N<3>,2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]N[3]H)(N[3]C[3,6]S)(C[6]N[6]CH)(H){3|C<3>}	59.5023	0.000	1	59.5023	0.000	1	59.2530	0.055	3	59.2530	0.055	3	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	3:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:S-4:	C[6,6a]-3:C[3,6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6,6a]N[3]H)(C[6]C[6a]C[6]H)(N[3]C[3,6]S)(H)	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H){1|C<4>,2|H<1>,3|C<3>}	C[3,6](C[3,6]C[6,6a]N[3]H)(C[6]C[6a]C[6]H)(N[3]C[3,6]S)(H){1|H<1>,5|C<3>}	59.4206	0.000	1	59.4206	0.000	1	59.4206	0.000	1	59.4206	0.000	1	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	4:3:4:1:	4:3:3:1:	C[3,6]-4:C[3,6]-4:C-4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:N[3]-3:C[6]-3:H-1:	N[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]O)(H)	N[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH){1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	60.6519	0.000	1	60.6519	0.000	1	60.6519	0.000	1	60.6519	0.000	1	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	4:3:4:1:	4:3:4:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	59.5101	0.000	1	59.1852	0.211	2	59.1852	0.211	2	59.1852	0.211	2	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	4:3:4:1:	4:3:4:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H){1|C<4>,4|H<1>}	58.8604	0.000	1	59.1852	0.211	2	59.1852	0.211	2	59.1852	0.211	2	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	4:3:4:1:	4:3:4:4:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CH3)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){2|C<3>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CH3){1|C<3>,3|H<1>}	59.1574	0.053	2	59.1574	0.003	2	59.1574	0.003	2	59.1574	0.003	2	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	4:3:4:4:	4:3:4:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CCHH)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]CO)(H)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CCHH){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]CO)(H){1|C<4>,4|H<1>}	60.3016	0.000	1	60.3016	0.000	1	59.5445	0.547	3	59.5445	0.547	3	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	4:3:4:4:	4:3:4:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CH3)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){2|C<3>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CH3){1|C<3>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]HH)(H){1|C<3>,3|H<1>}	58.8235	0.000	1	58.8235	0.000	1	59.5445	0.547	3	59.5445	0.547	3	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	4:3:4:4:	4:3:4:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CHHO)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]CH)(H)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){3|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CHHO){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]CH)(H){1|C<4>,4|H<1>}	59.5084	0.000	1	59.5084	0.000	1	59.5445	0.547	3	59.5445	0.547	3	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,5,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,5,6]HH)(N[3]C[3,6]S)(H)	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,5,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,5,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	60.6845	0.000	1	60.6845	0.000	1	59.8465	0.650	7	59.8465	0.650	7	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6,6]HH)(N[3]C[3,6]S)(H)	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	59.3036	0.000	1	59.3036	0.000	1	59.8465	0.650	7	59.8465	0.650	7	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|C<4>,1|O<2>,3|H<1>}	59.1238	0.000	1	59.9871	0.696	4	59.8465	0.650	7	59.8465	0.650	7	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	61.1256	0.000	1	59.9871	0.696	4	59.8465	0.650	7	59.8465	0.650	7	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	59.8496	0.098	2	59.9871	0.696	4	59.8465	0.650	7	59.8465	0.650	7	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	4:4:3:1:	4:4:3:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[6,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[6,6]HH)(N[3]C[3,6]S)(H)	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[6,6]HH)(N[3]C[3,6]S)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[6,6]HH)(N[3]C[3,6]S)(H){2|H<1>,3|C<4>}	58.9890	0.000	1	58.9890	0.000	1	59.8465	0.650	7	59.8465	0.650	7	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	4:4:3:4:	4:4:3:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:C-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3)	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|C<4>,1|O<2>,3|H<1>}	59.5812	0.555	2	59.5232	0.085	5	59.5232	0.085	5	59.5232	0.085	5	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	4:4:3:4:	4:4:3:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:C-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3)	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	59.4234	0.013	2	59.5232	0.085	5	59.5232	0.085	5	59.5232	0.085	5	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3,6]	C[3,6]	4:4:4:	4:4:3:4:	4:4:3:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:C-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3)	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|C<4>,1|O<2>,3|H<1>}	59.6068	0.000	1	59.5232	0.085	5	59.5232	0.085	5	59.5232	0.085	5	59.8770	0.830	36	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3,5]	4:4:4:	4:3:3:1:	4:4:3:3:	C[3]-4:C[3,5]-4:C-4:	C[3,5]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:C[5]-4:C[5]-3:N[3]-3:	N[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CC[6a]HH)	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]C)(H)	C[3,5](C[3]C[6a]N[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(N[3]C[3]C)	N[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CC[6a]HH){1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]C)(H){1|O<1>,4|C<3>,4|H<1>}	C[3,5](C[3]C[6a]N[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(N[3]C[3]C){4|C<3>}	62.4102	0.000	1	62.4102	0.000	1	62.4102	0.000	1	62.4102	0.000	1	62.4102	0.000	1	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	3:4:4:	3:4:4:1:	3:4:3:1:	N[6a]-3:C[3]-4:C[3]-4:	N[3]-3:C[3]-4:C-4:H-1:	N[3]-3:C[3]-4:C-3:H-1:	N[3](N[6a]C[6a]2)(C[3]C[3]CH)2	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHH)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCH)(H)	N[3](N[6a]C[6a]2)(C[3]C[3]CH)2{1|C<3>,1|C<4>,1|N<2>,1|O<1>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHH)(H){2|C<3>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCH)(H){2|C<3>}	59.0335	0.000	1	59.0335	0.000	1	59.0335	0.000	1	59.0335	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	3:4:4:	3:4:4:1:	3:4:4:1:	N[6a]-3:C[3]-4:C[3]-4:	N[3]-3:C[3]-4:C-4:H-1:	N[3]-3:C[3]-4:C-4:H-1:	N[3](N[6a]C[6a]2)(C[3]C[3]CH)2	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CH3)(H)	N[3](N[6a]C[6a]2)(C[3]C[3]CH)2{1|C<3>,1|C<4>,1|N<2>,1|O<1>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(H){2|C<3>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CH3)(H){2|C<3>}	59.2729	0.000	1	59.2729	0.000	1	59.2729	0.000	1	59.2729	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	3:4:4:	3:4:4:4:	3:4:4:1:	N[6a]-3:C[3]-4:C[3]-4:	N[3]-3:C[3]-4:C-4:C-4:	N[3]-3:C[3]-4:C-4:H-1:	N[3](N[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(CH3)	C[3](N[3]N[6a]C[3])(C[3]N[3]CC)(CH3)(H)	N[3](N[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(CH3){2|C<3>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CC)(CH3)(H){2|C<3>}	59.0090	0.000	1	59.0090	0.000	1	59.0090	0.000	1	59.0090	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:3:4:	3:3:4:1:	4:3:1:1:	C[3]-4:C[6a]-3:C[3]-4:	N[3]-3:C[6a]-3:C[3]-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](N[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]N[3]HH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(H)2	N[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH){2|H<1>,4|C<3>}	C[3](N[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]N[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(H)2{4|C<3>}	60.8985	0.000	1	60.8985	0.000	1	60.8985	0.000	1	60.8985	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:3:4:	3:3:4:1:	4:3:4:1:	C[3]-4:N[6a]-3:C[3]-4:	N[3]-3:C[6a]-3:C[3]-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[6a]C[3]H)(N[6a]C[6a]2)(C[3]C[3]CH)	C[3](N[3]N[6a]C[3])(C[6a]C[6a]2)(C[3]N[3]CH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]N[6a]C[3])(CClHH)(H)	N[3](C[3]C[6a]C[3]H)(N[6a]C[6a]2)(C[3]C[3]CH){1|C<4>,1|N<2>,1|O<1>,3|C<3>}	C[3](N[3]N[6a]C[3])(C[6a]C[6a]2)(C[3]N[3]CH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]N[6a]C[3])(CClHH)(H){4|C<3>}	58.9363	0.000	1	58.9363	0.000	1	58.9363	0.000	1	58.9363	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:1:	3:4:3:1:	4:3:3:3:	C[3]-4:C[3]-4:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:C-3:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]H)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(COO)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]H)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(COO)2{2|C<3>}	62.2564	0.182	4	62.2564	0.033	4	62.2564	0.033	4	62.2564	0.033	4	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:1:	3:4:3:1:	4:3:4:1:	C[3]-4:C[3]-4:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]H)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CC[6a]HO)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]H)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CC[6a]HO)(H){2|C<3>}	59.9354	0.000	1	59.9354	0.000	1	60.1837	0.123	2	60.1837	0.123	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:1:	3:4:3:1:	4:3:4:1:	C[3]-4:C[3]-4:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]H)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CHHO)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]H)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CHHO)(H){2|C<3>}	60.4320	0.000	1	60.4320	0.000	1	60.1837	0.123	2	60.1837	0.123	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:1:	4:3:3:1:	4:4:3:1:	C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[5]-4:C[3]-4:N[3]-3:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(H)	C[3](C[3]C[5]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H)	C[3](C[5]N[3,5]O[5]H)(C[3]C[6a]N[3]H)(N[3]C[3]H)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[3](C[3]C[5]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H){1|N<3>,1|O<2>,2|C<3>,3|H<1>}	C[3](C[5]N[3,5]O[5]H)(C[3]C[6a]N[3]H)(N[3]C[3]H)(H){2|C<3>,3|C<4>}	59.9096	0.000	1	59.9096	0.000	1	59.9096	0.000	1	59.9096	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:1:	4:3:3:4:	4:3:3:1:	C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:N[3]-3:C-4:	C[3]-4:C[6a]-3:N[3]-3:H-1:	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(CC3)	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]H)(H)	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H){4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(CC3){1|H<1>,1|N<3>,4|C<3>}	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]H)(H){2|H<1>,4|C<3>}	61.7990	0.087	2	61.7990	0.008	2	61.7990	0.008	2	61.7990	0.008	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:1:	4:3:4:1:	4:3:1:1:	C[3]-4:C[3]-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(H)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(H)2	59.6991	0.000	1	59.6991	0.000	1	59.8123	0.026	2	59.8123	0.026	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:1:	4:3:4:1:	4:3:1:1:	C[3]-4:C[3]-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CN[6]CH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(H)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CN[6]CH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(H)2	59.9255	0.000	1	59.9255	0.000	1	59.8123	0.026	2	59.8123	0.026	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:1:	4:3:4:1:	4:3:3:1:	C[3]-4:C[3]-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-3:H-1:	N[3](C[3]C[3]CH)2(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(COO)(H)	N[3](C[3]C[3]CH)2(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(COO)(H)	60.7327	0.000	1	60.7327	0.000	1	60.7327	0.000	1	60.7327	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:1:	4:3:4:4:	4:3:4:1:	C[3]-4:C[3]-4:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(CH3)	C[3](C[3]N[3]CC)(N[3]C[3]H)(CCHH)(H)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(CH3)	C[3](C[3]N[3]CC)(N[3]C[3]H)(CCHH)(H)	60.0987	0.310	2	60.0987	0.096	2	60.0987	0.096	2	60.0987	0.096	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	3:4:3:1:	3:4:3:1:	C[3]-4:C[3]-4:N[5]-3:	N[3]-3:C[3]-4:C-3:H-1:	N[3]-3:C[3]-4:C-3:H-1:	N[3](C[3]C[3]CH)2(N[5]C[5]2)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H)	N[3](C[3]C[3]CH)2(N[5]C[5]2){2|C<3>,2|O<1>}	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H){2|C<3>}	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H){2|C<3>}	59.1597	0.000	1	59.1597	0.000	1	59.1597	0.000	1	59.1597	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	3:4:3:1:	4:3:1:1:	C[3]-4:C[3]-4:S-3:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:Cl-1:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(SCO)	C[3](C[6a]C[6a,6a]C[6a])(C[3]N[3]ClH)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(Cl)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(SCO){2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]N[3]ClH)(N[3]C[3]S)(H){1|H<1>,3|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(Cl)(H){2|C<3>}	60.8467	0.000	1	60.8467	0.000	1	60.8467	0.000	1	60.8467	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	3:4:3:1:	4:3:3:1:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCH)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCH)(H){2|C<3>}	62.0822	0.000	1	62.0822	0.000	1	62.0822	0.000	1	62.0822	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	3:4:3:1:	4:3:4:1:	C[3]-4:C[3]-4:S-3:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:S-4:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(SCO)	C[3](C[6a]C[6a]2)(C[3]N[3]HS)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(SC[6a]OO)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(SCO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HS)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(SC[6a]OO)(H){2|C<3>}	61.9070	0.000	1	61.9070	0.000	1	61.9070	0.000	1	61.9070	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	3:4:3:3:	4:3:1:1:	C[3]-4:C[3]-4:S-3:	C[6a]-3:C[3]-4:N[3]-3:C-3:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SCO)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(COO)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]S)(H)2	N[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SCO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(COO){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]C)(N[3]C[3]S)(H)2{2|C<3>}	59.6998	0.000	1	59.6998	0.000	1	59.6998	0.000	1	59.6998	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	3:4:3:3:	4:3:3:1:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:N[3]-3:C-3:	C[3]-4:N[3]-3:C-3:H-1:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCO)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(CHH)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(CHO)(H)	N[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(CHH){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(CHO)(H){2|C<3>}	62.6887	0.000	1	62.6887	0.000	1	62.6887	0.000	1	62.6887	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	3:4:3:4:	4:3:1:1:	C[3]-4:C[3]-4:C[6a]-3:	N[3]-3:C[3]-4:C[6a]-3:C-4:	C[3]-4:N[3]-3:Cl-1:Cl-1:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(C[6a]C[6a]2)	C[3](N[3]C[6a]C[3])(C[3]N[3]Cl2)(C[6a]C[6a]2)(CCHH)	C[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(Cl)2	N[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(C[6a]C[6a]2){1|H<1>,1|N<2>,4|C<3>}	C[3](N[3]C[6a]C[3])(C[3]N[3]Cl2)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(Cl)2{4|C<3>}	62.0420	0.000	1	62.0420	0.000	1	62.0420	0.000	1	62.0420	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	3:4:4:1:	3:4:4:1:	C[3]-4:C[3]-4:N[5]-3:	N[3]-3:C[3]-4:C-4:H-1:	N[3]-3:C[3]-4:C-4:H-1:	N[3](C[3]C[3]CH)2(N[5]C[5]2)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(CHHO)(H)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(CHHO)(H)	N[3](C[3]C[3]CH)2(N[5]C[5]2){2|C<4>,2|O<1>}	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(CHHO)(H){2|C<3>}	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(CHHO)(H){2|C<3>}	59.1174	0.278	3	59.1174	0.077	3	59.1174	0.077	3	59.1174	0.077	3	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	3:4:4:3:	3:4:1:1:	C[3]-4:C[3]-4:N[5]-3:	N[3]-3:C[3]-4:C-4:C-3:	N[3]-3:C[3]-4:H-1:H-1:	N[3](C[3]C[3]CC)(C[3]C[3]HH)(N[5]C[5]2)	C[3](N[3]C[3]N[5])(C[3]N[3]HH)(CC[6a]HN)(COO)	C[3](N[3]C[3]N[5])(C[3]N[3]CC)(H)2	N[3](C[3]C[3]CC)(C[3]C[3]HH)(N[5]C[5]2){2|C<3>,2|O<1>}	C[3](N[3]C[3]N[5])(C[3]N[3]HH)(CC[6a]HN)(COO){2|C<3>}	C[3](N[3]C[3]N[5])(C[3]N[3]CC)(H)2{2|C<3>}	60.1108	0.000	1	60.1108	0.000	1	60.1108	0.000	1	60.1108	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	4:3:1:1:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]HH)2(CCN)	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	N[3](C[3]C[3]HH)2(CCN)	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	61.5237	0.000	1	61.5237	0.000	1	61.5237	0.000	1	61.5237	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	4:3:3:1:	4:3:3:1:	C[3]-4:C[3]-4:C[6a]-3:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:C[6a]-3:H-1:	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2){1|C<4>,1|H<1>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){1|C<4>,1|H<1>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	61.1510	0.000	1	61.1330	0.001	2	61.1330	0.001	2	60.9955	0.031	6	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	4:3:3:1:	4:3:3:1:	C[3]-4:C[3]-4:C[6a]-3:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:C[6a]-3:H-1:	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2){1|H<1>,1|O<2>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	61.1149	0.000	1	61.1330	0.001	2	61.1330	0.001	2	60.9955	0.031	6	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	4:3:3:1:	4:3:3:1:	C[3]-4:C[3]-4:N-3:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:C[6a]-3:N[3]-3:H-1:	N[3](C[3]C[6a]C[3]H)2(NCC)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]N)(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]N)(H)	N[3](C[3]C[6a]C[3]H)2(NCC){4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]N)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]N)(H){2|H<1>,4|C<3>}	61.1176	0.000	1	61.1176	0.000	1	61.1176	0.000	1	60.9955	0.031	6	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	4:3:3:1:	4:3:3:1:	C[3]-4:C[3]-4:S-3:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:Cl-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(SCO)	C[3](C[3]N[3]ClC)(C[6a]C[6a]2)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]O)(Cl)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(SCO){2|C<3>}	C[3](C[3]N[3]ClC)(C[6a]C[6a]2)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]O)(Cl){2|C<3>}	60.8631	0.157	3	60.8631	0.025	3	60.8631	0.025	3	60.9955	0.031	6	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	4:3:3:1:	4:3:3:3:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCH)	C[3](C[3]C[6a]2N[3])(C[6a]C[6a]2)(N[3]C[3]C)(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)2(N[3]C[3]C)	N[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCH){6|C<3>}	C[3](C[3]C[6a]2N[3])(C[6a]C[6a]2)(N[3]C[3]C)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)2(N[3]C[3]C){4|H<1>,6|C<3>}	61.9444	0.000	1	61.9444	0.000	1	61.9444	0.000	1	61.9444	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	4:3:3:1:	4:3:3:4:	C[3]-4:C[3]-4:N[5]-3:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:B[5]-3:C-4:	N[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(N[5]C[5]2)	C[3](C[3]B[5]N[3]C)(N[3]C[3]N[5])(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]N[5])(B[5]O[5]2)(CCHO)	N[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(N[5]C[5]2){2|O<1>,2|O<2>,4|C<3>}	C[3](C[3]B[5]N[3]C)(N[3]C[3]N[5])(C[6a]C[6a]2)(H){2|H<1>,2|O<2>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]N[5])(B[5]O[5]2)(CCHO){2|C<4>,4|C<3>}	59.8234	0.000	1	59.8234	0.000	1	59.8234	0.000	1	59.8234	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	4:3:3:3:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:C-3:C-3:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	C[3](C[3]N[3]CC)(N[3]C[3]C)(H)2	N[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	C[3](C[3]N[3]CC)(N[3]C[3]C)(H)2	63.4961	0.000	1	63.4961	0.000	1	63.4961	0.000	1	63.4961	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	4:3:4:1:	4:3:1:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCCH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCCH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	60.9962	0.000	1	60.9962	0.000	1	60.9962	0.000	1	60.3779	0.764	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	4:3:4:1:	4:3:1:1:	C[3]-4:C[3]-4:S-3:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SCO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SCO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	59.7597	0.000	1	59.7597	0.000	1	59.7597	0.000	1	60.3779	0.764	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CH)2(COO)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	N[3](C[3]C[3]CH)2(COO)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	62.0818	0.000	1	62.0818	0.000	1	62.3224	0.116	2	62.3224	0.116	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:3:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CH)2(COO)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHOP)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	N[3](C[3]C[3]CH)2(COO)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHOP)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	62.5629	0.000	1	62.5629	0.000	1	62.3224	0.116	2	62.3224	0.116	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	3:3:4:1:	4:3:3:1:	C[3]-4:C[3]-4:C[6]-4:	N[3]-3:C[6a]-3:C[3]-4:H-1:	C[3]-4:N[3]-3:C-3:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]2H)	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(COO)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H){1|Cl<1>,1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(COO)(H){1|H<1>,2|C<3>,2|C<4>}	61.3965	0.000	1	61.3965	0.000	1	61.3965	0.000	1	61.3965	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	3:4:3:1:	4:3:1:1:	C[3]-4:C[3]-4:C-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]CH)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]C)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(H)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]CH){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(H)2{2|C<3>}	61.2612	0.000	1	61.2612	0.000	1	61.2612	0.000	1	59.6039	0.401	13	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	3:4:3:1:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SCOO)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SCOO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2{2|C<3>}	59.6774	0.426	2	59.6774	0.182	2	59.4658	0.166	12	59.6039	0.401	13	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	3:4:3:1:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2{2|C<3>}	59.4164	0.438	9	59.4164	0.192	9	59.4658	0.166	12	59.6039	0.401	13	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	3:4:3:1:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SO3)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SO3){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2{2|C<3>}	59.4874	0.000	1	59.4874	0.000	1	59.4658	0.166	12	59.6039	0.401	13	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	3:4:3:1:	4:3:3:1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCH)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCH)(H){2|C<3>}	60.7279	0.000	1	60.7279	0.000	1	60.9036	0.216	4	60.9036	0.216	4	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	3:4:3:1:	4:3:3:1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCO)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCO)(H){2|C<3>}	61.1577	0.000	1	61.1577	0.000	1	60.9036	0.216	4	60.9036	0.216	4	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	3:4:3:1:	4:3:3:1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CHN)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CHN)(H){2|C<3>}	60.3399	0.000	1	60.3399	0.000	1	60.9036	0.216	4	60.9036	0.216	4	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	3:4:3:1:	4:3:3:1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(COO)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(COO)(H){2|C<3>}	61.3891	0.000	1	61.3891	0.000	1	60.9036	0.216	4	60.9036	0.216	4	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	3:4:3:1:	4:3:4:1:	C[3]-4:C[3]-4:C-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC3)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCCO)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC3){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCCO)(H){2|C<3>}	61.9664	0.000	1	61.9664	0.000	1	61.9536	0.128	4	61.2984	2.243	5	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	3:4:3:1:	4:3:4:1:	C[3]-4:C[3]-4:C-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC3)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]HO)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC3){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]HO)(H){2|C<3>}	62.1796	0.257	2	62.1796	0.066	2	61.9536	0.128	4	61.2984	2.243	5	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	3:4:3:1:	4:3:4:1:	C[3]-4:C[3]-4:C-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]OP)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]OP)(H){2|C<3>}	61.4888	0.000	1	61.4888	0.000	1	61.9536	0.128	4	61.2984	2.243	5	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	3:4:3:1:	4:3:4:1:	C[3]-4:C[3]-4:S-4:	C[5a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[5a]C[3]H)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[5a]C[5a,6a]C[5a])(C[3]N[3]CH)(N[3]C[3]S)(H)	C[3](C[3]C[5a]N[3]H)(N[3]C[3]S)(CHHN)(H)	N[3](C[3]C[5a]C[3]H)(C[3]C[3]CH)(SC[6a]OO){2|C<3>}	C[3](C[5a]C[5a,6a]C[5a])(C[3]N[3]CH)(N[3]C[3]S)(H){1|N<3>,3|C<3>}	C[3](C[3]C[5a]N[3]H)(N[3]C[3]S)(CHHN)(H){2|C<3>}	58.6777	0.000	1	58.6777	0.000	1	58.6777	0.000	1	61.2984	2.243	5	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	3:4:3:1:	4:3:4:4:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:C-4:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CH3)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CH3)2{2|C<3>}	59.8602	0.000	1	59.8602	0.000	1	59.8602	0.000	1	59.8602	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	3:4:3:4:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[3]-4:N[3]-3:C-4:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(CH3)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]S)(H)2	N[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SC[6a]OO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(CH3){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]C)(N[3]C[3]S)(H)2{2|C<3>}	59.4604	0.000	1	59.4604	0.000	1	59.4604	0.000	1	59.4604	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	3:4:4:1:	3:4:1:1:	C[5]-4:C[3]-4:C[3]-4:	N[3]-3:C[3]-4:C-4:H-1:	N[3]-3:C[3]-4:H-1:H-1:	N[3](C[5]C[5,6a]2H)(C[3]C[3]CH)(C[3]C[3]HH)	C[3](N[3]C[3]C[5])(C[3]N[3]HH)(CC[6a]2O)(H)	C[3](N[3]C[3]C[5])(C[3]N[3]CH)(H)2	N[3](C[5]C[5,6a]2H)(C[3]C[3]CH)(C[3]C[3]HH){4|C<3>}	C[3](N[3]C[3]C[5])(C[3]N[3]HH)(CC[6a]2O)(H){1|H<1>,2|C<3>}	C[3](N[3]C[3]C[5])(C[3]N[3]CH)(H)2{1|H<1>,2|C<3>}	60.2228	0.000	1	60.2228	0.000	1	60.2228	0.000	1	60.2228	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:1:1:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]HH)2(SCOO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	N[3](C[3]C[3]HH)2(SCOO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	59.0274	0.000	1	59.0274	0.000	1	59.2933	0.141	2	59.2933	0.141	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:1:1:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]HH)2(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	N[3](C[3]C[3]HH)2(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	59.5592	0.000	1	59.5592	0.000	1	59.2933	0.141	2	59.2933	0.141	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:3:1:	3:3:4:1:	C[3]-4:C[3]-4:C[6]-4:	C[3]-4:N[3]-3:C-3:H-1:	N[3]-3:C[6a]-3:C[3]-4:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]2H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(CC[6a]O)(H)	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(CC[6a]O)(H){1|H<1>,2|C<3>,2|C<4>}	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H){2|C<3>,2|C<4>,3|H<1>}	61.6718	0.000	1	61.6718	0.000	1	61.6718	0.000	1	61.6718	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:3:1:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SCOO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SCOO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	59.6345	0.000	1	59.6345	0.000	1	59.9252	0.169	2	59.9252	0.169	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:3:1:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(COO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(COO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	60.2159	0.000	1	60.2159	0.000	1	59.9252	0.169	2	59.9252	0.169	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:3:1:	4:3:3:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	N[3](C[3]C[3]CH)2(CC[6a]CH)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	N[3](C[3]C[3]CH)2(CC[6a]CH)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	61.5344	0.000	1	61.5344	0.000	1	61.5344	0.000	1	60.6342	1.621	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:3:1:	4:3:3:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:C[6a]-3:N[3]-3:H-1:	N[3](C[3]C[6a]C[3]H)2(SC[6a]OO)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(H)	N[3](C[3]C[6a]C[3]H)2(SC[6a]OO){4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(H){2|H<1>,4|C<3>}	59.7341	0.000	1	59.7341	0.000	1	59.7341	0.000	1	60.6342	1.621	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:3:1:	4:3:4:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:Cl-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(SC[6a]OO)	C[3](C[3]N[3]ClC)(C[6a]C[6a]2)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]HN)(Cl)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(SC[6a]OO){2|C<3>}	C[3](C[3]N[3]ClC)(C[6a]C[6a]2)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]HN)(Cl){2|C<3>}	61.1106	0.000	1	61.1106	0.000	1	61.1106	0.000	1	60.6228	0.247	3	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:3:1:	4:3:4:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-3:Br-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[3]BrC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]O)(Br)	C[3](C[3]N[3]BrC)(N[3]C[3]S)(CBrCH)(H)	N[3](C[3]C[3]BrC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]O)(Br)	C[3](C[3]N[3]BrC)(N[3]C[3]S)(CBrCH)(H)	60.1164	0.000	1	60.1164	0.000	1	60.1164	0.000	1	60.6228	0.247	3	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:3:1:	4:3:4:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CF3)(H)	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CF3)(H)	60.6413	0.000	1	60.6413	0.000	1	60.6413	0.000	1	60.6228	0.247	3	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:3:3:	4:3:3:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:C[6a]-3:N[3]-3:C-3:	C[3]-4:C[6a]-3:N[3]-3:H-1:	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(SC[6a]OO)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(COO)	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]S)(H)	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(SC[6a]OO){4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(COO){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]S)(H){2|H<1>,4|C<3>}	60.5394	0.000	1	60.5394	0.000	1	60.5394	0.000	1	60.5394	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:1:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]3)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]3)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	60.7596	0.000	1	60.7596	0.000	1	61.1234	0.343	4	60.0633	0.807	14	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:1:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]3)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]3)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	61.4043	0.837	2	61.4043	0.700	2	61.1234	0.343	4	60.0633	0.807	14	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:1:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]3)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]3)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	60.9254	0.000	1	60.9254	0.000	1	61.1234	0.343	4	60.0633	0.807	14	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:1:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:S-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]HH)(C[3]C[3]HS)(CC[6a]CH)	C[3](C[3]N[3]HH)(N[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]N[3]HS)(N[3]C[3]C)(H)2	N[3](C[3]C[3]HH)(C[3]C[3]HS)(CC[6a]CH)	C[3](C[3]N[3]HH)(N[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]N[3]HS)(N[3]C[3]C)(H)2	60.9793	0.000	1	60.9793	0.000	1	60.9793	0.000	1	60.0633	0.807	14	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCCH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCCH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	59.3240	0.000	1	59.3240	0.000	1	59.4904	0.147	9	60.0633	0.807	14	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	59.8071	0.338	3	59.8071	0.114	3	59.4904	0.147	9	60.0633	0.807	14	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]HH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]HH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	59.2040	0.140	2	59.2040	0.020	2	59.4904	0.147	9	60.0633	0.807	14	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]CH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]CH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	59.2963	0.000	1	59.2963	0.000	1	59.4904	0.147	9	60.0633	0.807	14	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]FH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]FH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	59.9257	0.000	1	59.9257	0.000	1	59.4904	0.147	9	60.0633	0.807	14	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]HH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]HH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	59.0380	0.000	1	59.0380	0.000	1	59.4904	0.147	9	60.0633	0.807	14	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:2:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-2:H-1:	N[3](C[3]C[3]CH)2(CC[6a]2H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CC)(H)	N[3](C[3]C[3]CH)2(CC[6a]2H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CC)(H)	60.9417	0.000	1	60.9417	0.000	1	60.9417	0.000	1	60.9417	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:3:3:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-3:C-3:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(COO)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(COO)2	60.6185	0.000	1	60.6185	0.000	1	60.6185	0.000	1	60.6185	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CH)2(CC[6a]HH)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHNP)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	N[3](C[3]C[3]CH)2(CC[6a]HH)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHNP)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	61.3131	0.031	2	61.3131	0.001	2	61.3131	0.001	2	59.9559	0.684	9	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CH)2(SCOO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHO)(H)	N[3](C[3]C[3]CH)2(SCOO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHO)(H)	59.4786	0.000	1	59.4786	0.000	1	59.5681	0.123	7	59.9559	0.684	9	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	59.3650	0.202	2	59.3650	0.041	2	59.5681	0.123	7	59.9559	0.684	9	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(H)	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(H)	60.0889	0.000	1	60.0889	0.000	1	59.5681	0.123	7	59.9559	0.684	9	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHN)(H)	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHN)(H)	59.5568	0.579	2	59.5568	0.335	2	59.5681	0.123	7	59.9559	0.684	9	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:4:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(H)	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(H)	59.5659	0.000	1	59.5659	0.000	1	59.5681	0.123	7	59.9559	0.684	9	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:4:2:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:C-2:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(CC)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(CC)	59.8915	0.257	3	59.8915	0.066	3	59.8915	0.066	3	59.8915	0.066	3	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:4:4:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:C-4:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)2	59.5189	0.000	1	59.5189	0.000	1	59.2954	0.090	9	59.2954	0.090	9	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:4:4:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:C-4:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)2	59.4907	0.112	4	59.4907	0.013	4	59.2954	0.090	9	59.2954	0.090	9	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:1:	4:3:4:4:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:C-4:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)2	59.0442	0.277	4	59.0442	0.077	4	59.2954	0.090	9	59.2954	0.090	9	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:2:	4:3:4:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:C-2:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(CC)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CH3)(H)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(CC)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CH3)(H)	59.7104	0.223	2	59.7104	0.050	2	59.7104	0.050	2	59.7104	0.050	2	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:4:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CH3)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(H)2	N[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CH3)2	C[3](C[3]N[3]CC)(N[3]C[3]S)(H)2	59.5392	0.000	1	59.5392	0.000	1	59.5392	0.000	1	59.5392	0.000	1	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:4:	4:3:3:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:N[3]-3:C-3:H-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CNO)(H)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CNO)(H)	60.5453	1.174	4	60.5453	1.379	4	60.5453	1.379	4	60.5453	1.379	4	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:4:	4:3:4:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SCOO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCo2C)(CH3)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SCOO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCo2C)(CH3)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	60.2786	0.000	1	60.2786	0.000	1	59.5680	1.268	6	59.5680	1.268	6	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:4:	4:3:4:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]NO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]NO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	58.7621	0.210	2	58.7621	0.044	2	59.5680	1.268	6	59.5680	1.268	6	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:3:4:4:	4:3:4:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	59.8685	1.453	3	59.8685	2.111	3	59.5680	1.268	6	59.5680	1.268	6	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:4:3:1:	4:3:1:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:C[5]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC[6a]HH)	C[3](C[3]N[3]HH)(C[5]C[5]2H)(N[3]C[3]C)(H)	C[3](C[3]C[5]N[3]H)(N[3]C[3]C)(H)2	N[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC[6a]HH){1|H<1>,2|C<4>}	C[3](C[3]N[3]HH)(C[5]C[5]2H)(N[3]C[3]C)(H){1|C<2>,1|C<4>,1|N<3>,3|H<1>}	C[3](C[3]C[5]N[3]H)(N[3]C[3]C)(H)2{1|H<1>,2|C<4>}	60.5238	0.000	1	60.5238	0.000	1	60.5238	0.000	1	59.9861	0.240	4	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:4:3:1:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]2H)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]C[3]N[3]H)(C[3]N[3]HH)(N[3]C[3]S)(H)	C[3](C[3]C[3]N[3]H)(N[3]C[3]S)(H)2	N[3](C[3]C[3]2H)(C[3]C[3]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>}	C[3](C[3]C[3]N[3]H)(C[3]N[3]HH)(N[3]C[3]S)(H){1|S<4>,2|H<1>}	C[3](C[3]C[3]N[3]H)(N[3]C[3]S)(H)2{1|C<4>,1|H<1>,1|N<3>}	59.6069	0.307	2	59.6069	0.094	2	59.6069	0.094	2	59.9861	0.240	4	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:4:3:1:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[6]-4:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(SCOO)	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3]S)(H)	C[3](C[3]C[6]N[3]H)(N[3]C[3]S)(H)2	N[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(SCOO){1|C<4>,1|H<1>,1|O<2>}	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3]S)(H){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3]C[6]N[3]H)(N[3]C[3]S)(H)2{1|C<4>,1|H<1>,1|O<2>}	60.2066	0.000	1	60.2066	0.000	1	60.2066	0.000	1	59.9861	0.240	4	60.2702	1.165	137	60.3578	1.755	243
138	486	486	3:SP3_SP3_SP3	N[3]	C[3]	C[3]	4:4:4:	4:4:3:4:	4:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:C[6]-4:N[3]-3:C-4:	C[3]-4:N[3]-3:H-1:H-1:	N[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(C[6]C[6]2H)(N[3]C[3]S)(CH3)	C[3](C[3]C[6]N[3]C)(N[3]C[3]S)(H)2	N[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(SC[6a]OO){1|H<1>,2|C<4>}	C[3](C[3]N[3]HH)(C[6]C[6]2H)(N[3]C[3]S)(CH3){1|C<3>,1|C<4>,4|H<1>}	C[3](C[3]C[6]N[3]C)(N[3]C[3]S)(H)2{1|H<1>,2|C<4>}	59.4010	0.275	2	59.4010	0.076	2	59.4010	0.076	2	59.4010	0.076	2	60.2702	1.165	137	60.3578	1.755	243
138	486	490	0:SP2_SP3_SP3	N[3]	C[3,3]	C	6:4:4:	6:3:2:2:	3:4:4:4:	Nb[3,3,6]-6:C[3,3]-4:C-4:	Nb[3,3,6]-6:N[3]-3:O[3]-2:O-2:	N[3]-3:C-4:C-4:C-4:	N[3](Nb[3,3,6]C[3,3]N[6]2O[3]N)(C[3,3]Nb[3,3,6]O[3]O)(CC3)	C[3,3](Nb[3,3,6]N[3]N[6]2O[3]N)(N[3]Nb[3,3,6]C)(O[3]Nb[3,3,6])(OB)	C(N[3]Nb[3,3,6]C[3,3])(CH3)3	N[3](Nb[3,3,6]C[3,3]N[6]2O[3]N)(C[3,3]Nb[3,3,6]O[3]O)(CC3){4|C<3>}	C[3,3](Nb[3,3,6]N[3]N[6]2O[3]N)(N[3]Nb[3,3,6]C)(O[3]Nb[3,3,6])(OB){4|C<3>}	C(N[3]Nb[3,3,6]C[3,3])(CH3)3	123.5750	0.000	1	123.5750	0.000	1	123.5750	0.000	1	123.5750	0.000	1	124.1525	0.667	2	120.1848	13.532	5
138	486	490	0:SP2_SP3_SP3	N[3]	C[3,3]	C	7:4:4:	7:3:3:2:	3:4:4:4:	Nb[3,3,3x6]-7:C[3,3]-4:C-4:	Nb[3,3,3x6]-7:N[3,6,6]-3:N[3]-3:O-2:	N[3]-3:C-4:C-4:C-4:	N[3](Nb[3,3,3x6]N[3,6,6]C[3,3]N[3x6]N[6,6]ClN)(C[3,3]Nb[3,3,3x6]N[3,6,6]O)(CC3)	C[3,3](Nb[3,3,3x6]N[3,6,6]N[3x6]N[6,6]N[3]ClN)(N[3,6,6]Nb[3,3,3x6]C[6,6])(N[3]Nb[3,3,3x6]C)(OSi)	C(N[3]Nb[3,3,3x6]C[3,3])(CH3)3	N[3](Nb[3,3,3x6]N[3,6,6]C[3,3]N[3x6]N[6,6]ClN)(C[3,3]Nb[3,3,3x6]N[3,6,6]O)(CC3){1|Si<4>,2|C<3>,2|C<4>}	C[3,3](Nb[3,3,3x6]N[3,6,6]N[3x6]N[6,6]N[3]ClN)(N[3,6,6]Nb[3,3,3x6]C[6,6])(N[3]Nb[3,3,3x6]C)(OSi){1|Si<4>,2|C<3>,2|C<4>,2|H<1>}	C(N[3]Nb[3,3,3x6]C[3,3])(CH3)3	124.7300	0.000	1	124.7300	0.000	1	124.7300	0.000	1	124.7300	0.000	1	124.1525	0.667	2	120.1848	13.532	5
138	486	490	0:SP2_SP3_SP3	N[3]	C[3]	C	4:3:4:	3:3:4:1:	3:3:1:1:	C[3]-4:C[3]-3:C-4:	C[3]-3:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(H)2	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(H)2	117.8270	0.000	1	117.8270	0.000	1	117.8270	0.000	1	117.8270	0.000	1	117.5397	0.492	3	120.1848	13.532	5
138	486	490	0:SP2_SP3_SP3	N[3]	C[3]	C	4:3:4:	3:3:4:1:	3:3:4:1:	C[3]-4:C[3]-3:C-4:	C[3]-3:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	117.3960	0.928	2	117.3960	0.861	2	117.3960	0.861	2	117.3960	0.861	2	117.5397	0.492	3	120.1848	13.532	5
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,3]	C	4:8:4:	8:4:3:4:	3:4:4:4:	C[3,3]-4:Nb[6x3]-8:C-4:	Nb[6x3]-8:C[3,3]-4:N[3]-3:C-4:	N[3]-3:C-4:C-4:C-4:	N[3](C[3,3]Nb[6x3]C[3,3]C)(Nb[6x3]C[3,3]5N[3]N)(CC3)	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(N[3]Nb[6x3]C)(CCHH)	C(N[3]Nb[6x3]C[3,3])(CH3)3	N[3](C[3,3]Nb[6x3]C[3,3]C)(Nb[6x3]C[3,3]5N[3]N)(CC3){1|C<3>,1|H<1>,3|C<4>}	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(N[3]Nb[6x3]C)(CCHH){1|C<3>,1|H<1>,2|C<4>}	C(N[3]Nb[6x3]C[3,3])(CH3)3	122.1070	0.000	1	122.1070	0.000	1	122.1070	0.000	1	122.1070	0.000	1	127.3580	196.522	9	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,3]	C	6:4:4:	6:3:2:1:	3:1:1:1:	C[3,3]-6:C[3,3]-4:C-4:	C[3,3]-6:N[3]-3:H[3]-2:O-1:	N[3]-3:H-1:H-1:H-1:	N[3](C[3,3]C[3,3]H[3]H3)(C[3,3]C[3,3]H[3]O)(CH3)	C[3,3](C[3,3]H[3]N[3]H3)(N[3]C[3,3]C)(H[3]C[3,3])(O)	C(N[3]C[3,3]2)(H)3	N[3](C[3,3]C[3,3]H[3]H3)(C[3,3]C[3,3]H[3]O)(CH3)	C[3,3](C[3,3]H[3]N[3]H3)(N[3]C[3,3]C)(H[3]C[3,3])(O)	C(N[3]C[3,3]2)(H)3	164.2170	0.000	1	164.2170	0.000	1	164.2170	0.000	1	164.2170	0.000	1	127.3580	196.522	9	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,3]	C	6:4:4:	6:3:2:1:	3:4:4:4:	Nb[3,3,6]-6:C[3,3]-4:C-4:	Nb[3,3,6]-6:N[3]-3:O[3]-2:O-1:	N[3]-3:C-4:C-4:C-4:	N[3](Nb[3,3,6]C[3,3]N[6]2O[3]N)(C[3,3]Nb[3,3,6]O[3]O)(CC3)	C[3,3](Nb[3,3,6]N[3]N[6]2O[3]N)(N[3]Nb[3,3,6]C)(O[3]Nb[3,3,6])(O)	C(N[3]Nb[3,3,6]C[3,3])(CH3)3	N[3](Nb[3,3,6]C[3,3]N[6]2O[3]N)(C[3,3]Nb[3,3,6]O[3]O)(CC3){4|C<3>}	C[3,3](Nb[3,3,6]N[3]N[6]2O[3]N)(N[3]Nb[3,3,6]C)(O[3]Nb[3,3,6])(O){4|C<3>}	C(N[3]Nb[3,3,6]C[3,3])(CH3)3	118.9100	0.000	1	118.9100	0.000	1	118.9100	0.000	1	118.9100	0.000	1	127.3580	196.522	9	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,3]	C	6:4:4:	6:3:2:2:	3:4:4:4:	Nb[3,3,6]-6:C[3,3]-4:C-4:	Nb[3,3,6]-6:N[3]-3:O[3]-2:O-2:	N[3]-3:C-4:C-4:C-4:	N[3](Nb[3,3,6]C[3,3]N[6]2O[3]N)(C[3,3]Nb[3,3,6]O[3]O)(CC3)	C[3,3](Nb[3,3,6]N[3]N[6]2O[3]N)(N[3]Nb[3,3,6]C)(O[3]Nb[3,3,6])(OB)	C(N[3]Nb[3,3,6]C[3,3])(CH3)3	N[3](Nb[3,3,6]C[3,3]N[6]2O[3]N)(C[3,3]Nb[3,3,6]O[3]O)(CC3){4|C<3>}	C[3,3](Nb[3,3,6]N[3]N[6]2O[3]N)(N[3]Nb[3,3,6]C)(O[3]Nb[3,3,6])(OB){4|C<3>}	C(N[3]Nb[3,3,6]C[3,3])(CH3)3	123.3590	0.000	1	123.3590	0.000	1	123.3590	0.000	1	123.3590	0.000	1	127.3580	196.522	9	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,3]	C	6:4:4:	6:3:2:3:	3:4:4:4:	Nb[3,3,6]-6:C[3,3]-4:C-4:	Nb[3,3,6]-6:N[3]-3:O[3]-2:C-3:	N[3]-3:C-4:C-4:C-4:	N[3](Nb[3,3,6]C[3,3]N[6]2O[3]N)(C[3,3]Nb[3,3,6]O[3]C)(CC3)	C[3,3](Nb[3,3,6]N[3]N[6]2O[3]N)(N[3]Nb[3,3,6]C)(O[3]Nb[3,3,6])(CC[6a]2)	C(N[3]Nb[3,3,6]C[3,3])(CH3)3	N[3](Nb[3,3,6]C[3,3]N[6]2O[3]N)(C[3,3]Nb[3,3,6]O[3]C)(CC3){4|C<3>}	C[3,3](Nb[3,3,6]N[3]N[6]2O[3]N)(N[3]Nb[3,3,6]C)(O[3]Nb[3,3,6])(CC[6a]2){4|C<3>}	C(N[3]Nb[3,3,6]C[3,3])(CH3)3	120.7980	0.349	2	120.7980	0.122	2	120.7980	0.122	2	120.7980	0.122	2	127.3580	196.522	9	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,3]	C	7:4:4:	7:3:3:2:	3:4:4:4:	Nb[3,3,3x6]-7:C[3,3]-4:C-4:	Nb[3,3,3x6]-7:N[3,6,6]-3:N[3]-3:O-2:	N[3]-3:C-4:C-4:C-4:	N[3](Nb[3,3,3x6]N[3,6,6]C[3,3]N[3x6]N[6,6]ClN)(C[3,3]Nb[3,3,3x6]N[3,6,6]O)(CC3)	C[3,3](Nb[3,3,3x6]N[3,6,6]N[3x6]N[6,6]N[3]ClN)(N[3,6,6]Nb[3,3,3x6]C[6,6])(N[3]Nb[3,3,3x6]C)(OSi)	C(N[3]Nb[3,3,3x6]C[3,3])(CH3)3	N[3](Nb[3,3,3x6]N[3,6,6]C[3,3]N[3x6]N[6,6]ClN)(C[3,3]Nb[3,3,3x6]N[3,6,6]O)(CC3){1|Si<4>,2|C<3>,2|C<4>}	C[3,3](Nb[3,3,3x6]N[3,6,6]N[3x6]N[6,6]N[3]ClN)(N[3,6,6]Nb[3,3,3x6]C[6,6])(N[3]Nb[3,3,3x6]C)(OSi){1|Si<4>,2|C<3>,2|C<4>,2|H<1>}	C(N[3]Nb[3,3,3x6]C[3,3])(CH3)3	125.3443	0.389	3	125.3443	0.152	3	125.3443	0.152	3	125.3443	0.152	3	127.3580	196.522	9	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,4]	C	4:4:4:	4:3:3:1:	3:4:1:1:	C[3,4]-4:C[3,4]-4:C-4:	C[3,4]-4:N[3]-3:C[4]-3:H-1:	N[3]-3:C-4:H-1:H-1:	N[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]N[4]H)(CCHH)	C[3,4](C[3,4]N[3]N[4]H)(N[3]C[3,4]C)(C[4]N[4]H)(H)	C(N[3]C[3,4]2)(CH3)(H)2	N[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]N[4]H)(CCHH){1|C<4>,1|H<1>}	C[3,4](C[3,4]N[3]N[4]H)(N[3]C[3,4]C)(C[4]N[4]H)(H){1|C<4>}	C(N[3]C[3,4]2)(CH3)(H)2	154.7540	0.000	1	154.7540	0.000	1	154.7540	0.000	1	141.0735	374.312	2	141.0735	374.312	2	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,4]	C	4:4:4:	4:3:3:1:	3:4:1:1:	C[3,4]-4:C[3,4]-4:C-4:	C[3,4]-4:N[3]-3:N[4]-3:H-1:	N[3]-3:C-4:H-1:H-1:	N[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]N[4]H)(CCHH)	C[3,4](C[3,4]C[4]N[3]H)(N[3]C[3,4]C)(N[4]C[4]C)(H)	C(N[3]C[3,4]2)(CH3)(H)2	N[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]N[4]H)(CCHH){1|C<4>,1|H<1>}	C[3,4](C[3,4]C[4]N[3]H)(N[3]C[3,4]C)(N[4]C[4]C)(H){1|H<1>}	C(N[3]C[3,4]2)(CH3)(H)2	127.3930	0.000	1	127.3930	0.000	1	127.3930	0.000	1	141.0735	374.312	2	141.0735	374.312	2	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,5]	C	4:4:4:	4:3:3:1:	3:3:4:1:	C[3,5]-4:C[3,5]-4:C-4:	C[3,5]-4:N[3]-3:C[5]-3:H-1:	C[6a]-3:N[3]-3:C-4:H-1:	N[3](C[3,5]C[3,5]C[5]H)2(CC[6a]CH)	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]O)(H)	C(C[6a]C[6a]2)(N[3]C[3,5]2)(CH3)(H)	N[3](C[3,5]C[3,5]C[5]H)2(CC[6a]CH){1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]O)(H){4|H<1>}	C(C[6a]C[6a]2)(N[3]C[3,5]2)(CH3)(H)	112.2940	0.000	1	112.2940	0.000	1	112.2940	0.000	1	112.2940	0.000	1	116.9598	8.814	15	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,5]	C	4:4:4:	4:3:4:1:	3:3:4:1:	C[3,5]-4:C[3,5]-4:C-4:	C[3,5]-4:N[3]-3:C[5]-4:H-1:	C[6a]-3:N[3]-3:C-4:H-1:	N[3](C[3,5]C[3,5]C[5]H)2(CC[6a]CH)	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]HH)(H)	C(C[6a]C[6a]2)(N[3]C[3,5]2)(CH3)(H)	N[3](C[3,5]C[3,5]C[5]H)2(CC[6a]CH){1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(N[3]C[3,5]2)(CH3)(H)	115.2480	0.000	1	115.2480	0.000	1	115.2480	0.000	1	115.2480	0.000	1	116.9598	8.814	15	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,5]	C	4:4:4:	4:4:3:1:	3:1:1:1:	C[3,5]-4:C[3,5]-4:C-4:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	N[3]-3:H-1:H-1:H-1:	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CH3)	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H)	C(N[3]C[3,5]2)(H)3	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CH3){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H){1|O<2>,2|C<3>}	C(N[3]C[3,5]2)(H)3	113.4770	0.000	1	114.1025	0.783	2	114.1025	0.783	2	113.5033	0.753	4	116.9598	8.814	15	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,5]	C	4:4:4:	4:4:3:1:	3:1:1:1:	C[3,5]-4:C[3,5]-4:C-4:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	N[3]-3:H-1:H-1:H-1:	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CH3)	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H)	C(N[3]C[3,5]2)(H)3	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CH3){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H){1|C<3>,1|C<4>,1|O<2>}	C(N[3]C[3,5]2)(H)3	114.7280	0.000	1	114.1025	0.783	2	114.1025	0.783	2	113.5033	0.753	4	116.9598	8.814	15	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,5]	C	4:4:4:	4:4:3:1:	3:1:1:1:	C[3,5]-4:C[3,5]-4:C-4:	C[5,5]-4:C[3,5]-4:N[3]-3:H-1:	N[3]-3:H-1:H-1:H-1:	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CH3)	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H)	C(N[3]C[3,5]2)(H)3	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CH3){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H){2|H<1>,3|C<3>}	C(N[3]C[3,5]2)(H)3	113.0450	0.000	1	112.9040	0.040	2	112.9040	0.040	2	113.5033	0.753	4	116.9598	8.814	15	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,5]	C	4:4:4:	4:4:3:1:	3:1:1:1:	C[3,5]-4:C[3,5]-4:C-4:	C[5,5]-4:C[3,5]-4:N[3]-3:H-1:	N[3]-3:H-1:H-1:H-1:	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CH3)	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H)	C(N[3]C[3,5]2)(H)3	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CH3){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H){1|C<4>,2|C<3>,3|H<1>}	C(N[3]C[3,5]2)(H)3	112.7630	0.000	1	112.9040	0.040	2	112.9040	0.040	2	113.5033	0.753	4	116.9598	8.814	15	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,5]	C	4:4:4:	4:4:3:1:	3:3:3:3:	C[3,5]-4:C[3,5]-4:C-4:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CC[6a]3)	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H)	C(C[6a]C[6a]2)3(N[3]C[3,5]2)	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CC[6a]3){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H){1|O<2>,2|C<3>}	C(C[6a]C[6a]2)3(N[3]C[3,5]2)	119.7010	0.603	4	119.7010	0.364	4	119.7010	0.364	4	119.2516	0.448	8	116.9598	8.814	15	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,5]	C	4:4:4:	4:4:3:1:	3:3:3:3:	C[3,5]-4:C[3,5]-4:C-4:	C[5,5]-4:C[3,5]-4:N[3]-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CC[6a]3)	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H)	C(C[6a]C[6a]2)3(N[3]C[3,5]2)	N[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CC[6a]3){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)3(N[3]C[3,5]2)	118.8023	0.380	4	118.8023	0.144	4	118.8023	0.144	4	119.2516	0.448	8	116.9598	8.814	15	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,5]	C	4:4:4:	4:4:3:3:	3:3:1:1:	C[3]-4:C[3,5]-4:C-4:	C[3]-4:C[5]-4:C[5]-3:N[3]-3:	N[3]-3:C[6a]-3:H-1:H-1:	N[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CC[6a]HH)	C[3,5](C[3]C[6a]N[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(N[3]C[3]C)	C(N[3]C[3,5]C[3])(C[6a]C[6a]2)(H)2	N[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CC[6a]HH){1|O<1>,2|H<1>,4|C<3>}	C[3,5](C[3]C[6a]N[3]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(N[3]C[3]C){4|C<3>}	C(N[3]C[3,5]C[3])(C[6a]C[6a]2)(H)2	118.8290	0.000	1	118.8290	0.000	1	118.8290	0.000	1	118.8290	0.000	1	116.9598	8.814	15	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,6]	C	4:4:4:	4:3:3:1:	3:3:4:1:	C[3,6]-4:C[3,6]-4:C-4:	C[3,6]-4:N[3]-3:C[6]-3:H-1:	C[6a]-3:N[3]-3:C-4:H-1:	N[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]O)(H)	C(C[6a]C[6a]2)(N[3]C[3,6]2)(CH3)(H)	N[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH){1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(N[3]C[3,6]2)(CH3)(H)	112.4630	0.000	1	112.4630	0.000	1	112.4630	0.000	1	112.4630	0.000	1	113.6370	2.757	2	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3,6]	C	4:4:4:	4:3:4:1:	3:3:4:1:	C[3,6]-4:C[3,6]-4:C-4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[6a]-3:N[3]-3:C-4:H-1:	N[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]HH)(H)	C(C[6a]C[6a]2)(N[3]C[3,6]2)(CH3)(H)	N[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH){1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(N[3]C[3,6]2)(CH3)(H)	114.8110	0.000	1	114.8110	0.000	1	114.8110	0.000	1	114.8110	0.000	1	113.6370	2.757	2	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:2:4:	3:3:2:1:	3:1:1:1:	C[3]-4:O[3]-2:C-4:	C[6a]-3:N[3]-3:O[3]-2:H-1:	N[3]-3:H-1:H-1:H-1:	N[3](C[3]C[6a]O[3]H)(O[3]C[3])(CH3)	C[3](C[6a]C[6a,6a]C[6a])(N[3]O[3]C)(O[3]N[3])(H)	C(N[3]C[3]O[3])(H)3	N[3](C[3]C[6a]O[3]H)(O[3]C[3])(CH3){2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(N[3]O[3]C)(O[3]N[3])(H){1|H<1>,3|C<3>}	C(N[3]C[3]O[3])(H)3	113.6090	0.364	4	113.6090	0.133	4	113.6090	0.133	4	113.6090	0.133	4	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:3:4:	3:3:1:1:	3:3:1:1:	C[3]-4:N[3]-3:C-4:	N[3]-3:N[3]-3:H-1:H-1:	N[3]-3:C[6a]-3:H-1:H-1:	N[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]HH)	C[3](N[3]N[3]C)2(H)2	C(N[3]C[3]N[3])(C[6a]C[6a]2)(H)2	N[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]HH)	C[3](N[3]N[3]C)2(H)2	C(N[3]C[3]N[3])(C[6a]C[6a]2)(H)2	112.8150	0.000	1	112.8150	0.000	1	112.8150	0.000	1	112.8150	0.000	1	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:3:4:	3:3:3:4:	3:4:3:1:	C[3]-4:N[3]-3:C-4:	C[6a]-3:N[3]-3:N[3]-3:C-4:	N[3]-3:C-4:N-3:H-1:	N[3](C[3]C[6a]N[3]C)(N[3]C[3]H)(CCHN)	C[3](C[6a]C[6a]2)(N[3]N[3]C)(N[3]N[3]H)(CF3)	C(N[3]C[3]N[3])(CCHH)(NCH)(H)	N[3](C[3]C[6a]N[3]C)(N[3]C[3]H)(CCHN){2|C<3>}	C[3](C[6a]C[6a]2)(N[3]N[3]C)(N[3]N[3]H)(CF3){2|C<3>,2|H<1>}	C(N[3]C[3]N[3])(CCHH)(NCH)(H)	115.6250	0.000	1	115.6250	0.000	1	115.6250	0.000	1	115.6250	0.000	1	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:3:4:	3:3:4:1:	3:3:4:1:	C[3]-4:C[3]-3:C-4:	C[3]-3:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	116.7530	0.000	1	116.7530	0.000	1	116.7530	0.000	1	116.7530	0.000	1	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:2:	3:3:2:1:	3:3:4:1:	C[3]-4:C-4:O[3]-2:	C[6a]-3:N[3]-3:O[3]-2:H-1:	N[3]-3:C[6a]-3:C-4:H-1:	N[3](C[3]C[6a]O[3]H)(CC[6a]CH)(O[3]C[3])	C[3](C[6a]C[6a]N[6a])(N[3]O[3]C)(O[3]N[3])(H)	C(N[3]C[3]O[3])(C[6a]C[6a]2)(CH3)(H)	N[3](C[3]C[6a]O[3]H)(CC[6a]CH)(O[3]C[3]){1|C<3>,1|N<2>}	C[3](C[6a]C[6a]N[6a])(N[3]O[3]C)(O[3]N[3])(H){1|H<1>,2|C<3>}	C(N[3]C[3]O[3])(C[6a]C[6a]2)(CH3)(H)	113.2990	0.000	1	113.2990	0.000	1	113.2990	0.000	1	113.2990	0.000	1	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:2:	3:3:3:2:	3:3:4:1:	C[3]-4:C-4:O[3]-2:	C[6a]-3:C[6a]-3:N[3]-3:O[3]-2:	N[3]-3:C[6a]-3:C-4:H-1:	N[3](C[3]C[6a]2O[3])(CC[6a]CH)(O[3]C[3])	C[3](C[6a]C[6a]N[6a])2(N[3]O[3]C)(O[3]N[3])	C(N[3]C[3]O[3])(C[6a]C[6a]2)(CH3)(H)	N[3](C[3]C[6a]2O[3])(CC[6a]CH)(O[3]C[3]){2|C<3>,2|N<2>}	C[3](C[6a]C[6a]N[6a])2(N[3]O[3]C)(O[3]N[3]){2|H<1>,4|C<3>}	C(N[3]C[3]O[3])(C[6a]C[6a]2)(CH3)(H)	117.2130	0.665	2	117.2130	0.442	2	117.2130	0.442	2	117.2130	0.442	2	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	3:4:3:1:	3:1:1:1:	C[3]-4:P[3]-4:C-4:	C[5a]-3:P[3]-4:N[3]-3:H-1:	N[3]-3:H-1:H-1:H-1:	N[3](C[3]C[5a]P[3]H)(P[3]C[3]CW)(CH3)	C[3](C[5a]C[5a]O[5a])(P[3]N[3]CW)(N[3]P[3]C)(H)	C(N[3]C[3]P[3])(H)3	N[3](C[3]C[5a]P[3]H)(P[3]C[3]CW)(CH3){1|C<3>,1|O<2>}	C[3](C[5a]C[5a]O[5a])(P[3]N[3]CW)(N[3]P[3]C)(H){1|H<1>,2|C<3>}	C(N[3]C[3]P[3])(H)3	117.1740	0.000	1	117.1740	0.000	1	117.1740	0.000	1	117.1740	0.000	1	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	3:4:3:1:	3:3:1:1:	C[3]-4:C[3]-4:C-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:H-1:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(H)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(N[3]C[3]2)(H)2	117.8250	0.000	1	117.8250	0.000	1	117.8250	0.000	1	117.8250	0.000	1	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	3:4:3:1:	3:3:4:1:	C[3]-4:C[3]-4:C-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:C-4:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]CH)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]C)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]CH){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	114.4380	0.000	1	114.4380	0.000	1	114.4380	0.000	1	114.4380	0.000	1	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	3:4:3:1:	3:4:4:4:	C[3]-4:C[3]-4:C-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	N[3]-3:C-4:C-4:C-4:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC3)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	C(N[3]C[3]2)(CH3)3	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC3){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C(N[3]C[3]2)(CH3)3	120.7430	0.447	3	120.7430	0.200	3	120.7430	0.200	3	120.7430	0.200	3	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:1:1:	3:3:1:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:H-1:H-1:	C[6a]-3:N[3]-3:H-1:H-1:	N[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC[6a]HH)	C[3](C[3]C[5]N[3]H)(N[3]C[3]C)(H)2	C(C[6a]C[6a]2)(N[3]C[3]2)(H)2	N[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC[6a]HH){1|H<1>,2|C<4>}	C[3](C[3]C[5]N[3]H)(N[3]C[3]C)(H)2{1|H<1>,2|C<4>}	C(C[6a]C[6a]2)(N[3]C[3]2)(H)2	114.0610	0.000	1	114.0610	0.000	1	114.0610	0.000	1	114.0610	0.000	1	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:1:1:	3:3:3:3:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]3)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	C(C[6a]C[6a]2)3(N[3]C[3]2)	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]3)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	C(C[6a]C[6a]2)3(N[3]C[3]2)	119.2292	1.559	4	119.2292	2.430	4	119.2292	2.430	4	119.2292	2.430	4	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:1:1:	3:3:4:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:H-1:H-1:	C[6a]-3:N[3]-3:C-4:H-1:	N[3](C[3]C[3]HH)(C[3]C[3]HS)(CC[6a]CH)	C[3](C[3]N[3]HS)(N[3]C[3]C)(H)2	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	N[3](C[3]C[3]HH)(C[3]C[3]HS)(CC[6a]CH)	C[3](C[3]N[3]HS)(N[3]C[3]C)(H)2	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	114.5180	0.000	1	114.5180	0.000	1	114.1080	0.336	2	114.1080	0.336	2	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:1:1:	3:3:4:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:H-1:H-1:	C[6a]-3:N[3]-3:C-4:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]CH)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(H)2	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]CH){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(H)2{2|C<3>}	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	113.6980	0.000	1	113.6980	0.000	1	114.1080	0.336	2	114.1080	0.336	2	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:2:1:	3:3:3:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-2:H-1:	C[6a]-3:C[6a]-3:N[3]-3:H-1:	N[3](C[3]C[3]CH)2(CC[6a]2H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CC)(H)	C(C[6a]C[6a]2)2(N[3]C[3]2)(H)	N[3](C[3]C[3]CH)2(CC[6a]2H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CC)(H)	C(C[6a]C[6a]2)2(N[3]C[3]2)(H)	114.3080	0.000	1	114.3080	0.000	1	114.3080	0.000	1	114.3080	0.000	1	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:3:1:	3:3:1:1:	C[3]-4:C[3,5]-4:C-4:	C[3,5]-4:C[6a]-3:N[3]-3:H-1:	N[3]-3:C[6a]-3:H-1:H-1:	N[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CC[6a]HH)	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]C)(H)	C(N[3]C[3,5]C[3])(C[6a]C[6a]2)(H)2	N[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CC[6a]HH){1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]C)(H){1|O<1>,4|C<3>,4|H<1>}	C(N[3]C[3,5]C[3])(C[6a]C[6a]2)(H)2	117.2540	0.000	1	117.2540	0.000	1	117.2540	0.000	1	117.2540	0.000	1	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:3:1:	3:3:4:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:N[3]-3:C-4:H-1:	N[3](C[3]C[3]CH)2(CC[6a]CH)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	N[3](C[3]C[3]CH)2(CC[6a]CH)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	113.6565	0.327	2	113.6565	0.107	2	113.6565	0.107	2	113.6565	0.107	2	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)2(CC[6a]HH)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(H)2	N[3](C[3]C[3]CH)2(CC[6a]HH)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(H)2	116.0505	0.818	2	116.0505	0.669	2	115.6384	1.085	5	115.6384	1.085	5	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:H-1:H-1:	N[3](C[3]C[3]CH)2(CC[6a]HH)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHNP)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(H)2	N[3](C[3]C[3]CH)2(CC[6a]HH)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHNP)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(H)2	114.6475	0.163	2	114.6475	0.027	2	115.6384	1.085	5	115.6384	1.085	5	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:H-1:H-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]OP)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(H)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]OP)(H){2|C<3>}	C(C[6a]C[6a]2)(N[3]C[3]2)(H)2	116.7960	0.000	1	116.7960	0.000	1	115.6384	1.085	5	115.6384	1.085	5	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:4:1:	3:3:3:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[6a]-3:N[3]-3:H-1:	N[3](C[3]C[3]CH)2(CC[6a]2H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	C(C[6a]C[6a]2)2(N[3]C[3]2)(H)	N[3](C[3]C[3]CH)2(CC[6a]2H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	C(C[6a]C[6a]2)2(N[3]C[3]2)(H)	115.5070	0.000	1	115.5070	0.000	1	115.5070	0.000	1	115.5070	0.000	1	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:4:1:	3:3:3:3:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]3)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHN)(H)	C(C[6a]C[6a]2)3(N[3]C[3]2)	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]3)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHN)(H)	C(C[6a]C[6a]2)3(N[3]C[3]2)	120.5570	0.000	1	120.5570	0.000	1	120.3480	1.359	4	120.3480	1.359	4	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:4:1:	3:3:3:3:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]3)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHO)(H)	C(C[6a]C[6a]2)3(N[3]C[3]2)	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]3)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHO)(H)	C(C[6a]C[6a]2)3(N[3]C[3]2)	119.6155	1.176	2	119.6155	1.383	2	120.3480	1.359	4	120.3480	1.359	4	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:4:1:	3:3:3:3:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]3)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]2O)(H)	C(C[6a]C[6a]2)3(N[3]C[3]2)	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]3)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]2O)(H)	C(C[6a]C[6a]2)3(N[3]C[3]2)	121.6040	0.000	1	121.6040	0.000	1	120.3480	1.359	4	120.3480	1.359	4	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:4:1:	3:3:4:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:S-4:H-1:	C[6a]-3:N[3]-3:C-4:H-1:	N[3](C[3]C[3]HH)(C[3]C[3]HS)(CC[6a]CH)	C[3](C[3]N[3]HH)(N[3]C[3]C)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	N[3](C[3]C[3]HH)(C[3]C[3]HS)(CC[6a]CH)	C[3](C[3]N[3]HH)(N[3]C[3]C)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	113.9930	0.000	1	113.9930	0.000	1	113.9930	0.000	1	113.9930	0.000	1	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:4:1:	3:4:4:4:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:C-4:C-4:C-4:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC3)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCCO)(H)	C(N[3]C[3]2)(CH3)3	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC3){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCCO)(H){2|C<3>}	C(N[3]C[3]2)(CH3)3	119.7630	0.000	1	119.7630	0.000	1	120.4313	0.349	3	120.4313	0.349	3	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:3:4:1:	3:4:4:4:	C[3]-4:C[3]-4:C-4:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:C-4:C-4:C-4:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC3)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]HO)(H)	C(N[3]C[3]2)(CH3)3	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC3){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]HO)(H){2|C<3>}	C(N[3]C[3]2)(CH3)3	120.7655	0.168	2	120.7655	0.028	2	120.4313	0.349	3	120.4313	0.349	3	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:4:3:1:	3:1:1:1:	C[3]-4:P[3]-4:C-4:	C[5]-4:P[3]-4:N[3]-3:H-1:	N[3]-3:H-1:H-1:H-1:	N[3](C[3]C[5]P[3]H)(P[3]C[3]CW)(CH3)	C[3](C[5]C[5]2Fe)(P[3]N[3]CW)(N[3]P[3]C)(H)	C(N[3]C[3]P[3])(H)3	N[3](C[3]C[5]P[3]H)(P[3]C[3]CW)(CH3){1|Fe<10>,2|C<4>}	C[3](C[5]C[5]2Fe)(P[3]N[3]CW)(N[3]P[3]C)(H){2|C<4>,2|H<1>}	C(N[3]C[3]P[3])(H)3	116.2830	0.700	3	116.2830	0.489	3	116.2830	0.489	3	116.2830	0.489	3	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	4:4:4:	4:4:3:1:	3:3:1:1:	C[3]-4:C[3]-4:C-4:	C[3]-4:C[5]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:H-1:H-1:	N[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC[6a]HH)	C[3](C[3]N[3]HH)(C[5]C[5]2H)(N[3]C[3]C)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(H)2	N[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC[6a]HH){1|H<1>,2|C<4>}	C[3](C[3]N[3]HH)(C[5]C[5]2H)(N[3]C[3]C)(H){1|C<2>,1|C<4>,1|N<3>,3|H<1>}	C(C[6a]C[6a]2)(N[3]C[3]2)(H)2	114.0040	0.000	1	114.0040	0.000	1	114.0040	0.000	1	114.0040	0.000	1	116.8438	8.641	46	118.7143	60.170	74
138	486	490	0:SP3_SP3_SP3	N[3]	C[3]	C	9:4:4:	9:3:1:1:	3:1:1:1:	Nb[5x3]-9:C[3]-4:C-4:	Nb[5x3]-9:N[3]-3:H-1:H-1:	N[3]-3:H-1:H-1:H-1:	N[3](Nb[5x3]C[3,3]2C[3]N[3]2O[3]2N)(C[3]Nb[5x3]HH)(CH3)	C[3](Nb[5x3]C[3,3]2N[3]3O[3]2N)(N[3]Nb[5x3]C)(H)2	C(N[3]Nb[5x3]C[3])(H)3	N[3](Nb[5x3]C[3,3]2C[3]N[3]2O[3]2N)(C[3]Nb[5x3]HH)(CH3){4|C<3>}	C[3](Nb[5x3]C[3,3]2N[3]3O[3]2N)(N[3]Nb[5x3]C)(H)2{4|C<3>}	C(N[3]Nb[5x3]C[3])(H)3	124.4970	0.000	1	124.4970	0.000	1	124.4970	0.000	1	124.4970	0.000	1	116.8438	8.641	46	118.7143	60.170	74
138	486	542	0:SP3_SP2_SP3	N[3]	C[3,3]	N[5]	4:4:3:	4:3:3:4:	3:3:3:	C[3,3]-4:C[3]-4:N[5]-3:	C[3,6]-4:N[3,6]-3:N[3]-3:C[3]-4:	N[3]-3:C[5]-3:C[5]-3:	N[3](C[3,3]C[3,6]N[3,6]C[3])(C[3]C[3,3]CH)(N[5]C[5]2)	C[3,3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(N[3]C[3]N[5])(C[3]N[3]CH)	N[5](N[3]C[3,3]C[3])(C[5]C[5,6a]O)2	N[3](C[3,3]C[3,6]N[3,6]C[3])(C[3]C[3,3]CH)(N[5]C[5]2){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	C[3,3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(N[3]C[3]N[5])(C[3]N[3]CH){1|O<1>,1|O<2>,2|C<3>,3|C<4>}	N[5](N[3]C[3,3]C[3])(C[5]C[5,6a]O)2{1|H<1>,1|N<3>,2|C<3>,2|C<4>}	110.7080	0.000	1	110.7080	0.000	1	110.7080	0.000	1	110.7080	0.000	1	110.7080	0.000	1	112.8958	6.727	12
138	486	542	0:SP3_SP2_SP3	N[3]	C[3]	N[5]	4:4:3:	3:4:1:1:	3:3:3:	C[3]-4:C[3]-4:N[5]-3:	N[3]-3:C[3]-4:H-1:H-1:	C[5]-3:C[5]-3:N[3]-3:	N[3](C[3]C[3]CC)(C[3]C[3]HH)(N[5]C[5]2)	C[3](N[3]C[3]N[5])(C[3]N[3]CC)(H)2	N[5](C[5]C[5,6a]O)2(N[3]C[3]2)	N[3](C[3]C[3]CC)(C[3]C[3]HH)(N[5]C[5]2){2|C<3>,2|O<1>}	C[3](N[3]C[3]N[5])(C[3]N[3]CC)(H)2{2|C<3>}	N[5](C[5]C[5,6a]O)2(N[3]C[3]2){1|C<4>,2|H<1>,3|C<3>}	117.0450	0.000	1	117.0450	0.000	1	117.0450	0.000	1	117.0450	0.000	1	113.0946	6.877	11	112.8958	6.727	12
138	486	542	0:SP3_SP2_SP3	N[3]	C[3]	N[5]	4:4:3:	3:4:3:1:	3:3:3:	C[3]-4:C[3]-4:N[5]-3:	N[3]-3:C[3]-4:C-3:H-1:	C[5]-3:C[5]-3:N[3]-3:	N[3](C[3]C[3]CH)2(N[5]C[5]2)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H)	N[5](C[5]C[5,6a]O)2(N[3]C[3]2)	N[3](C[3]C[3]CH)2(N[5]C[5]2){2|C<3>,2|O<1>}	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H){2|C<3>}	N[5](C[5]C[5,6a]O)2(N[3]C[3]2){2|H<1>,4|C<3>}	114.0000	1.598	2	114.0000	2.554	2	114.0000	2.554	2	114.0000	2.554	2	113.0946	6.877	11	112.8958	6.727	12
138	486	542	0:SP3_SP2_SP3	N[3]	C[3]	N[5]	4:4:3:	3:4:4:1:	3:3:3:	C[3]-4:C[3]-4:N[5]-3:	N[3]-3:C[3]-4:C-4:H-1:	C[5]-3:C[5]-3:N[3]-3:	N[3](C[3]C[3]CH)2(N[5]C[5]2)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(CHHO)(H)	N[5](C[5]C[5]O)2(N[3]C[3]2)	N[3](C[3]C[3]CH)2(N[5]C[5]2){2|C<4>,2|O<1>}	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(CHHO)(H){2|C<3>}	N[5](C[5]C[5]O)2(N[3]C[3]2){2|C<4>,6|H<1>}	111.1753	0.641	6	111.1753	0.411	6	111.1753	0.411	6	111.1753	0.411	6	113.0946	6.877	11	112.8958	6.727	12
138	486	542	0:SP3_SP2_SP3	N[3]	C[3]	N[5]	4:4:3:	3:4:4:3:	3:3:3:	C[3]-4:C[3]-4:N[5]-3:	N[3]-3:C[3]-4:C-4:C-3:	C[5]-3:C[5]-3:N[3]-3:	N[3](C[3]C[3]CC)(C[3]C[3]HH)(N[5]C[5]2)	C[3](N[3]C[3]N[5])(C[3]N[3]HH)(CC[6a]HN)(COO)	N[5](C[5]C[5,6a]O)2(N[3]C[3]2)	N[3](C[3]C[3]CC)(C[3]C[3]HH)(N[5]C[5]2){2|C<3>,2|O<1>}	C[3](N[3]C[3]N[5])(C[3]N[3]HH)(CC[6a]HN)(COO){2|C<3>}	N[5](C[5]C[5,6a]O)2(N[3]C[3]2){1|C<4>,2|H<1>,3|C<3>}	118.0040	0.000	1	118.0040	0.000	1	118.0040	0.000	1	118.0040	0.000	1	113.0946	6.877	11	112.8958	6.727	12
138	486	542	0:SP3_SP2_SP3	N[3]	C[3]	N[5]	4:4:3:	4:3:4:1:	3:3:3:	C[3,3]-4:C[3]-4:N[5]-3:	C[3,3]-4:N[3]-3:C-4:H-1:	N[3]-3:C[5]-3:C[5]-3:	N[3](C[3,3]C[3,6]N[3,6]C[3])(C[3]C[3,3]CH)(N[5]C[5]2)	C[3](C[3,3]C[3,6]N[3,6]N[3])(N[3]C[3,3]N[5])(CCHH)(H)	N[5](N[3]C[3,3]C[3])(C[5]C[5,6a]O)2	N[3](C[3,3]C[3,6]N[3,6]C[3])(C[3]C[3,3]CH)(N[5]C[5]2){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	C[3](C[3,3]C[3,6]N[3,6]N[3])(N[3]C[3,3]N[5])(CCHH)(H){1|C<4>,1|H<1>,3|C<3>}	N[5](N[3]C[3,3]C[3])(C[5]C[5,6a]O)2{1|H<1>,1|N<3>,2|C<3>,2|C<4>}	113.9400	0.000	1	113.9400	0.000	1	113.9400	0.000	1	113.9400	0.000	1	113.0946	6.877	11	112.8958	6.727	12
138	486	542	0:SP3_SP3_SP3	N[3]	C[3]	N[5]	4:4:3:	4:3:3:1:	3:3:3:	C[3]-4:C[3]-4:N[5]-3:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[5]-3:C[5]-3:N[3]-3:	N[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(N[5]C[5]2)	C[3](C[3]B[5]N[3]C)(N[3]C[3]N[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,6a]O)2(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(N[5]C[5]2){2|O<1>,2|O<2>,4|C<3>}	C[3](C[3]B[5]N[3]C)(N[3]C[3]N[5])(C[6a]C[6a]2)(H){2|H<1>,2|O<2>,4|C<3>}	N[5](C[5]C[5,6a]O)2(N[3]C[3]2){1|B<3>,1|C<4>,1|H<1>,3|C<3>}	113.7070	0.000	1	113.7070	0.000	1	113.7070	0.000	1	113.7070	0.000	1	114.9530	3.105	2	114.9530	3.105	2
138	486	542	0:SP3_SP3_SP3	N[3]	C[3]	N[5]	4:4:3:	4:3:3:4:	3:3:3:	C[3]-4:C[3]-4:N[5]-3:	C[3]-4:N[3]-3:B[5]-3:C-4:	C[5]-3:C[5]-3:N[3]-3:	N[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(N[5]C[5]2)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]N[5])(B[5]O[5]2)(CCHO)	N[5](C[5]C[5,6a]O)2(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(N[5]C[5]2){2|O<1>,2|O<2>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]N[5])(B[5]O[5]2)(CCHO){2|C<4>,4|C<3>}	N[5](C[5]C[5,6a]O)2(N[3]C[3]2){1|B<3>,1|C<4>,1|H<1>,3|C<3>}	116.1990	0.000	1	116.1990	0.000	1	116.1990	0.000	1	116.1990	0.000	1	114.9530	3.105	2	114.9530	3.105	2
138	486	643	0:SP2_SP2_SP3	N[3]	C[3,3]	C[6a]	4:7:3:	7:3:3:2:	3:3:3:	C[3,3]-4:Nb[3,3]-7:C[6a]-3:	Nb[3,3]-7:N[3]-3:C[6a]-3:O[3]-2:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](C[3,3]Nb[3,3]C[6a]O[3])(Nb[3,3]C[3,3]O[3]N3O)(C[6a]C[6a]2)	C[3,3](Nb[3,3]N[3]O[3]N3O)(N[3]Nb[3,3]C[6a])(C[6a]C[6a]2)(O[3]Nb[3,3])	C[6a](N[3]Nb[3,3]C[3,3])(C[6a]C[6a]2)(C[6a]C[6a]H)	N[3](C[3,3]Nb[3,3]C[6a]O[3])(Nb[3,3]C[3,3]O[3]N3O)(C[6a]C[6a]2){1|H<1>,5|C<3>}	C[3,3](Nb[3,3]N[3]O[3]N3O)(N[3]Nb[3,3]C[6a])(C[6a]C[6a]2)(O[3]Nb[3,3]){2|C<4>,4|C<3>}	C[6a](N[3]Nb[3,3]C[3,3])(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|O<2>,3|N<3>,4|C<3>}	128.6220	0.000	2	128.6220	0.000	2	128.6220	0.000	2	128.6220	0.000	2	123.7305	14.075	13	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3,3]	C[6a]	4:8:3:	8:4:3:4:	3:3:3:	C[3,3]-4:Nb[6x3]-8:C[6a]-3:	Nb[6x3]-8:C[3,3]-4:N[3]-3:C-4:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](C[3,3]Nb[6x3]C[3,3]C)(Nb[6x3]C[3,3]5N[3]N)(C[6a]C[6a]2)	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]H)(N[3]Nb[6x3]C[6a])(CH3)	C[6a](N[3]Nb[6x3]C[3,3])(C[6a]C[6a]C)2	N[3](C[3,3]Nb[6x3]C[3,3]C)(Nb[6x3]C[3,3]5N[3]N)(C[6a]C[6a]2){1|H<1>,2|C<3>,6|C<4>}	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]H)(N[3]Nb[6x3]C[6a])(CH3){2|C<3>,4|C<4>}	C[6a](N[3]Nb[6x3]C[3,3])(C[6a]C[6a]C)2{1|C<3>,1|N<2>,1|N<3>,2|H<1>,5|C<4>}	118.5920	0.000	1	118.5920	0.000	1	118.5920	0.000	1	118.5920	0.000	1	123.7305	14.075	13	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3,3]	C[6a]	6:4:3:	6:4:3:4:	3:3:3:	Nb[3x3,5]-6:C[3,3]-4:C[6a]-3:	Nb[3x3,5]-6:C[3,3]-4:N[3]-3:C-4:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](Nb[3x3,5]C[3,3]2C[3,5]N[5]N)(C[3,3]Nb[3x3,5]C[3,3]C)(C[6a]C[6a]2)	C[3,3](Nb[3x3,5]C[3,3]C[3,5]N[3]N[5]N)(C[3,3]Nb[3x3,5]C[3,5]H)(N[3]Nb[3x3,5]C[6a])(CH3)	C[6a](N[3]Nb[3x3,5]C[3,3])(C[6a]C[6a]C)2	N[3](Nb[3x3,5]C[3,3]2C[3,5]N[5]N)(C[3,3]Nb[3x3,5]C[3,3]C)(C[6a]C[6a]2){1|H<1>,2|C<3>,6|C<4>}	C[3,3](Nb[3x3,5]C[3,3]C[3,5]N[3]N[5]N)(C[3,3]Nb[3x3,5]C[3,5]H)(N[3]Nb[3x3,5]C[6a])(CH3){2|C<3>,4|C<4>}	C[6a](N[3]Nb[3x3,5]C[3,3])(C[6a]C[6a]C)2{1|C<3>,1|N<2>,1|N<3>,2|H<1>,3|C<4>}	123.9530	0.000	1	123.9530	0.000	1	123.9530	0.000	1	123.9530	0.000	1	123.7305	14.075	13	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3,3]	C[6a]	7:4:3:	7:4:3:1:	3:3:3:	Nb[3x3]-7:C[3,3]-4:C[6a]-3:	Nb[3x3]-7:C[3,3]-4:N[3]-3:H-1:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](Nb[3x3]C[3,3]2N[3]Cl3)(C[3,3]Nb[3x3]C[3,3]H)(C[6a]C[6a]2)	C[3,3](Nb[3x3]C[3,3]N[3]2Cl3)(C[3,3]Nb[3x3]N[3]H)(N[3]Nb[3x3]C[6a])(H)	C[6a](N[3]Nb[3x3]C[3,3])(C[6a]C[6a]C)2	N[3](Nb[3x3]C[3,3]2N[3]Cl3)(C[3,3]Nb[3x3]C[3,3]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	C[3,3](Nb[3x3]C[3,3]N[3]2Cl3)(C[3,3]Nb[3x3]N[3]H)(N[3]Nb[3x3]C[6a])(H){3|C<3>}	C[6a](N[3]Nb[3x3]C[3,3])(C[6a]C[6a]C)2{3|Cl<1>,1|C<3>,1|C<4>,1|N<3>,3|H<1>}	121.7585	0.682	2	121.7585	0.466	2	121.7585	0.466	2	121.7585	0.466	2	123.7305	14.075	13	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3,3]	C[6a]	7:4:3:	7:4:3:4:	3:3:3:	Nb[3x3]-7:C[3,3]-4:C[6a]-3:	Nb[3x3]-7:C[3,3]-4:N[3]-3:C-4:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](Nb[3x3]C[3,3]2N[3]Cl3)(C[3,3]Nb[3x3]C[3,3]C)(C[6a]C[6a]2)	C[3,3](Nb[3x3]C[3,3]N[3]2Cl3)(C[3,3]Nb[3x3]N[3]C)(N[3]Nb[3x3]C[6a])(CH3)	C[6a](N[3]Nb[3x3]C[3,3])(C[6a]C[6a]C)2	N[3](Nb[3x3]C[3,3]2N[3]Cl3)(C[3,3]Nb[3x3]C[3,3]C)(C[6a]C[6a]2){3|C<3>,3|C<4>}	C[3,3](Nb[3x3]C[3,3]N[3]2Cl3)(C[3,3]Nb[3x3]N[3]C)(N[3]Nb[3x3]C[6a])(CH3){3|C<3>}	C[6a](N[3]Nb[3x3]C[3,3])(C[6a]C[6a]C)2{3|Cl<1>,1|C<3>,1|N<3>,2|C<4>,2|H<1>}	124.0480	0.274	2	124.0480	0.075	2	124.0480	0.075	2	122.2460	9.779	3	123.7305	14.075	13	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3,3]	C[6a]	7:4:3:	7:4:3:4:	3:3:3:	Nb[4x3,4]-7:C[3,3]-4:C[6a]-3:	Nb[4x3,4]-7:C[3,3]-4:N[3]-3:C-4:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](Nb[4x3,4]C[3,3]3C[3,4]N[4]N)(C[3,3]Nb[4x3,4]C[3,3]C)(C[6a]C[6a]2)	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,3]Nb[4x3,4]C[3,3]H)(N[3]Nb[4x3,4]C[6a])(CH3)	C[6a](N[3]Nb[4x3,4]C[3,3])(C[6a]C[6a]C)2	N[3](Nb[4x3,4]C[3,3]3C[3,4]N[4]N)(C[3,3]Nb[4x3,4]C[3,3]C)(C[6a]C[6a]2){1|H<1>,3|C<4>,5|C<3>}	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,3]Nb[4x3,4]C[3,3]H)(N[3]Nb[4x3,4]C[6a])(CH3){1|C<4>,5|C<3>}	C[6a](N[3]Nb[4x3,4]C[3,3])(C[6a]C[6a]C)2{1|C<3>,1|N<2>,1|N<3>,2|H<1>,4|C<4>}	118.6420	0.000	1	118.6420	0.000	1	118.6420	0.000	1	122.2460	9.779	3	123.7305	14.075	13	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3,3]	C[6a]	8:4:3:	8:4:3:4:	3:3:3:	Nb[5x3]-8:C[3,3]-4:C[6a]-3:	Nb[5x3]-8:C[3,3]-4:N[3]-3:C-4:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](Nb[5x3]C[3,5,6]2C[3,3]3N[3]N)(C[3,3]Nb[5x3]C[3,3]C)(C[6a]C[6a]2)	C[3,3](Nb[5x3]C[3,5,6]2C[3,3]2N[3]2N)(C[3,3]Nb[5x3]C[3,3]H)(N[3]Nb[5x3]C[6a])(CH3)	C[6a](N[3]Nb[5x3]C[3,3])(C[6a]C[6a]C)2	N[3](Nb[5x3]C[3,5,6]2C[3,3]3N[3]N)(C[3,3]Nb[5x3]C[3,3]C)(C[6a]C[6a]2){3|C<3>,3|H<1>,5|C<4>}	C[3,3](Nb[5x3]C[3,5,6]2C[3,3]2N[3]2N)(C[3,3]Nb[5x3]C[3,3]H)(N[3]Nb[5x3]C[6a])(CH3){2|H<1>,3|C<3>,3|C<4>}	C[6a](N[3]Nb[5x3]C[3,3])(C[6a]C[6a]C)2{1|C<3>,1|N<2>,1|N<3>,2|H<1>,5|C<4>}	121.0595	0.030	2	121.0595	0.001	2	121.0595	0.001	2	121.0595	0.001	2	123.7305	14.075	13	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3,3]	C[6a]	9:4:3:	9:3:3:2:	3:3:3:	Nb[5x3]-9:C[3,3]-4:C[6a]-3:	Nb[5x3]-9:N[3]-3:C[6a]-3:O[3]-2:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](Nb[5x3]C[3,3]2C[3]N[3]2O[3]2N)(C[3,3]Nb[5x3]C[6a]O[3])(C[6a]C[6a]2)	C[3,3](Nb[5x3]C[3,3]C[3]N[3]3O[3]2N)(N[3]Nb[5x3]C[6a])(C[6a]C[6a]2)(O[3]Nb[5x3])	C[6a](N[3]Nb[5x3]C[3,3])(C[6a]C[6a]2)(C[6a]C[6a]H)	N[3](Nb[5x3]C[3,3]2C[3]N[3]2O[3]2N)(C[3,3]Nb[5x3]C[6a]O[3])(C[6a]C[6a]2){1|C<4>,3|H<1>,7|C<3>}	C[3,3](Nb[5x3]C[3,3]C[3]N[3]3O[3]2N)(N[3]Nb[5x3]C[6a])(C[6a]C[6a]2)(O[3]Nb[5x3]){2|H<1>,3|C<4>,6|C<3>}	C[6a](N[3]Nb[5x3]C[3,3])(C[6a]C[6a]2)(C[6a]C[6a]H){1|H<1>,2|O<2>,3|C<4>,3|N<3>,4|C<3>}	128.1665	2.559	2	128.1665	6.549	2	128.1665	6.549	2	128.1665	6.549	2	123.7305	14.075	13	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3,5]	C[6a]	6:4:3:	6:3:3:1:	3:3:3:	Nb[3,5,6,6]-6:C[3,5]-4:C[6a]-3:	Nb[3,5,6,6]-6:N[3]-3:C[5,6a]-3:H-1:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](Nb[3,5,6,6]P[5,6,6]C[3,5]N[6]2C)(C[3,5]Nb[3,5,6,6]C[5,6a]H)(C[6a]C[6a]2)	C[3,5](Nb[3,5,6,6]P[5,6,6]N[3]N[6]2C)(N[3]Nb[3,5,6,6]C[6a])(C[5,6a]C[5,6a]C[6a])(H)	C[6a](N[3]Nb[3,5,6,6]C[3,5])(C[6a]C[6a]H)2	N[3](Nb[3,5,6,6]P[5,6,6]C[3,5]N[6]2C)(C[3,5]Nb[3,5,6,6]C[5,6a]H)(C[6a]C[6a]2){2|C<4>,2|H<1>,8|C<3>}	C[3,5](Nb[3,5,6,6]P[5,6,6]N[3]N[6]2C)(N[3]Nb[3,5,6,6]C[6a])(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,2|C<4>,8|C<3>}	C[6a](N[3]Nb[3,5,6,6]C[3,5])(C[6a]C[6a]H)2{1|H<1>,1|P<4>,2|C<3>,2|N<3>,3|C<4>}	126.3200	0.000	1	126.3200	0.000	1	126.3200	0.000	1	126.3200	0.000	1	127.0665	1.115	2	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3,5]	C[6a]	8:4:3:	8:3:3:1:	3:3:3:	Nb[3x3,5,6,6]-8:C[3,5]-4:C[6a]-3:	Nb[3x3,5,6,6]-8:N[3]-3:C[5,6a]-3:H-1:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]S[3,3]N[6]2O[3]2)(C[3,5]Nb[3x3,5,6,6]C[5,6a]H)(C[6a]C[6a]2)	C[3,5](Nb[3x3,5,6,6]P[5,6,6]S[3,3]N[3]N[6]2O[3]2)(N[3]Nb[3x3,5,6,6]C[6a])(C[5,6a]C[5,6a]C[6a])(H)	C[6a](N[3]Nb[3x3,5,6,6]C[3,5])(C[6a]C[6a]H)2	N[3](Nb[3x3,5,6,6]P[5,6,6]C[3,5]S[3,3]N[6]2O[3]2)(C[3,5]Nb[3x3,5,6,6]C[5,6a]H)(C[6a]C[6a]2){1|O<1>,2|H<1>,3|C<4>,8|C<3>}	C[3,5](Nb[3x3,5,6,6]P[5,6,6]S[3,3]N[3]N[6]2O[3]2)(N[3]Nb[3x3,5,6,6]C[6a])(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|O<1>,3|C<4>,8|C<3>}	C[6a](N[3]Nb[3x3,5,6,6]C[3,5])(C[6a]C[6a]H)2{1|H<1>,1|P<4>,1|S<5>,2|C<3>,2|C<4>,2|N<3>,2|O<2>}	127.8130	0.000	1	127.8130	0.000	1	127.8130	0.000	1	127.8130	0.000	1	127.0665	1.115	2	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3,6]	C[6a]	4:4:3:	4:3:4:1:	3:3:3:	C[3,6]-4:C[3,6]-4:C[6a]-3:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C[6a])(C[6]C[6,6a]HH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(N[3]C[3,6]2)	N[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2){1|Br<1>,4|C<3>,5|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C[6a])(C[6]C[6,6a]HH)(H){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(N[3]C[3,6]2){1|C<3>,2|C<4>,4|H<1>}	117.9380	0.687	2	117.9380	0.472	2	117.9380	0.472	2	117.9380	0.472	2	117.9380	0.472	2	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3]	C[6a]	3:4:4:	3:4:3:1:	3:3:3:	C[6a]-3:C[3]-4:C[3]-4:	N[3]-3:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[6a]C[6a]2)(C[3]C[3]CH)2	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(N[3]C[3]2)	N[3](C[6a]C[6a]2)(C[3]C[3]CH)2{2|C<3>,2|H<1>}	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CC[6a]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(N[3]C[3]2){1|C<4>,2|C<3>,4|H<1>}	120.0190	0.000	1	120.0190	0.000	1	120.0190	0.000	1	120.0190	0.000	1	121.6575	4.532	17	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3]	C[6a]	3:4:4:	3:4:4:1:	3:3:3:	C[6a]-3:C[3]-4:C[3]-4:	N[3]-3:C[3]-4:C-4:H-1:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[6a]C[6a]2)(C[3]C[3]CH)2	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CFFS)(H)	C[6a](C[6a]C[6a]H)2(N[3]C[3]2)	N[3](C[6a]C[6a]2)(C[3]C[3]CH)2{2|C<3>,2|H<1>}	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CFFS)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(N[3]C[3]2){1|C<4>,2|C<3>,4|H<1>}	120.5800	0.000	1	120.5800	0.000	1	120.5800	0.000	1	120.5800	0.000	1	121.6575	4.532	17	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3]	C[6a]	4:3:3:	3:3:3:3:	3:3:3:	C[3]-4:N[3]-3:C[6a]-3:	N[3]-3:N[3]-3:C[6a]-3:C-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(C[6a]C[6a]2)	C[3](N[3]C[6a]N[3])2(C[6a]C[6a]2)(COO)	C[6a](N[3]C[3]N[3])(C[6a]C[6a]H)2	N[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[3](N[3]C[6a]N[3])2(C[6a]C[6a]2)(COO){2|H<1>,6|C<3>}	C[6a](N[3]C[3]N[3])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	118.6000	0.190	2	118.6000	0.036	2	118.6000	0.036	2	118.6000	0.036	2	121.6575	4.532	17	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3]	C[6a]	4:4:3:	3:4:3:3:	3:3:3:	C[3]-4:C[3]-4:C[6a]-3:	C[5a]-3:C[3]-4:N[3]-3:C[6a]-3:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(C[6a]C[6a]2)	C[3](C[5a]C[5a]O[5a])(C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(N[3]C[3]2)	N[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,7|C<3>}	C[3](C[5a]C[5a]O[5a])(C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2){3|H<1>,8|C<3>}	C[6a](C[6a]C[6a]H)2(N[3]C[3]2){1|C<4>,2|H<1>,4|C<3>}	123.5690	0.000	1	123.5690	0.000	1	123.5690	0.000	1	123.5690	0.000	1	121.6575	4.532	17	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3]	C[6a]	4:4:3:	3:4:3:4:	3:3:3:	C[3]-4:C[3]-4:C[6a]-3:	N[3]-3:C[3]-4:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(C[6a]C[6a]2)	C[3](N[3]C[6a]C[3])(C[3]N[3]Cl2)(C[6a]C[6a]2)(CC[5]HH)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(N[3]C[3]2)	N[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	C[3](N[3]C[6a]C[3])(C[3]N[3]Cl2)(C[6a]C[6a]2)(CC[5]HH){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(N[3]C[3]2){2|Cl<1>,2|C<4>,2|H<1>,3|C<3>}	122.2610	0.000	1	122.2610	0.000	1	122.2610	0.000	1	122.2610	0.000	1	121.6575	4.532	17	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3]	C[6a]	4:4:3:	4:3:1:1:	3:3:3:	C[3]-4:C[3]-4:C[6a]-3:	C[3]-4:N[3]-3:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(C[6a]C[6a]2)	C[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(Cl)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(N[3]C[3]2)	N[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	C[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(Cl)2{4|C<3>}	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(N[3]C[3]2){2|Cl<1>,2|C<4>,2|H<1>,3|C<3>}	122.2910	0.000	1	122.2910	0.000	1	122.2910	0.000	1	122.2910	0.000	1	121.6575	4.532	17	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3]	C[6a]	4:4:3:	4:3:3:1:	3:3:3:	C[3]-4:C[3]-4:C[6a]-3:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(C[6a]C[6a]2)	C[3](C[3]C[5a]C[6a]N[3])(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(N[3]C[3]2)	N[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,7|C<3>}	C[3](C[3]C[5a]C[6a]N[3])(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){1|O<2>,2|H<1>,7|C<3>}	C[6a](C[6a]C[6a]H)2(N[3]C[3]2){1|C<4>,2|H<1>,4|C<3>}	120.1170	0.000	1	120.1170	0.000	1	120.2765	2.888	4	121.8057	7.390	6	121.6575	4.532	17	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3]	C[6a]	4:4:3:	4:3:3:1:	3:3:3:	C[3]-4:C[3]-4:C[6a]-3:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2){1|H<1>,1|O<2>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,6|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(N[3]C[3]2){3|C<3>,4|H<1>}	122.3570	0.000	1	120.2815	8.615	2	120.2765	2.888	4	121.8057	7.390	6	121.6575	4.532	17	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3]	C[6a]	4:4:3:	4:3:3:1:	3:3:3:	C[3]-4:C[3]-4:C[6a]-3:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2){1|H<1>,1|O<2>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(N[3]C[3]2){3|C<3>,4|H<1>}	118.2060	0.000	1	120.2815	8.615	2	120.2765	2.888	4	121.8057	7.390	6	121.6575	4.532	17	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3]	C[6a]	4:4:3:	4:3:3:1:	3:3:3:	C[3]-4:C[3]-4:C[6a]-3:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)	C[3](C[3]C[6a]N[3]Si)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(N[3]C[3]2)	N[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[3](C[3]C[6a]N[3]Si)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(N[3]C[3]2){1|Si<4>,3|C<3>,3|H<1>}	120.4260	0.000	1	120.4260	0.000	1	120.2765	2.888	4	121.8057	7.390	6	121.6575	4.532	17	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3]	C[6a]	4:4:3:	4:3:3:1:	3:3:3:	C[3]-4:Si[3,5]-4:C[6a]-3:	Si[3,5]-4:N[3]-3:C[6a]-3:H-1:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](C[3]Si[3,5]C[6a]H)(Si[3,5]C[3]C[5]2)(C[6a]C[6a]2)	C[3](Si[3,5]C[5]2N[3])(N[3]Si[3,5]C[6a])(C[6a]C[6a]2)(H)	C[6a](N[3]Si[3,5]C[3])(C[6a]C[6a]H)2	N[3](C[3]Si[3,5]C[6a]H)(Si[3,5]C[3]C[5]2)(C[6a]C[6a]2){4|Si<4>,2|C<4>,2|H<1>,4|C<3>}	C[3](Si[3,5]C[5]2N[3])(N[3]Si[3,5]C[6a])(C[6a]C[6a]2)(H){4|Si<4>,2|C<4>,2|H<1>,4|C<3>}	C[6a](N[3]Si[3,5]C[3])(C[6a]C[6a]H)2{2|C<3>,2|C<4>,3|H<1>}	124.8640	0.478	2	124.8640	0.228	2	124.8640	0.228	2	121.8057	7.390	6	121.6575	4.532	17	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3]	C[6a]	4:4:3:	4:3:3:4:	3:3:3:	C[3]-4:C[3]-4:C[6a]-3:	C[3]-4:N[3]-3:C[6a]-3:Si-4:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(SiC3)	C[6a](C[6a]C[6a]H)2(N[3]C[3]2)	N[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(SiC3){2|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(N[3]C[3]2){1|Si<4>,3|C<3>,3|H<1>}	123.7860	0.000	1	123.7860	0.000	1	123.7860	0.000	1	123.7860	0.000	1	121.6575	4.532	17	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3]	C[6a]	5:4:3:	5:3:3:1:	3:3:3:	Si[3,4]-5:C[3]-4:C[6a]-3:	Si[3,4]-5:N[3]-3:C[6a]-3:H-1:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](Si[3,4]C[3]N[4]2C)(C[3]Si[3,4]C[6a]H)(C[6a]C[6a]2)	C[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)(H)	C[6a](N[3]Si[3,4]C[3])(C[6a]C[6a]H)2	N[3](Si[3,4]C[3]N[4]2C)(C[3]Si[3,4]C[6a]H)(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	C[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)(H){2|C<4>,2|H<1>,5|C<3>}	C[6a](N[3]Si[3,4]C[3])(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|N<3>,3|H<1>}	121.5640	0.000	1	121.5640	0.000	1	122.4085	1.426	2	122.4085	1.426	2	121.6575	4.532	17	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3]	C[6a]	5:4:3:	5:3:3:1:	3:3:3:	Si[3,4]-5:C[3]-4:C[6a]-3:	Si[3,4]-5:N[3]-3:C[6a]-3:H-1:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](Si[3,4]C[3]N[4]2N)(C[3]Si[3,4]C[6a]H)(C[6a]C[6a]2)	C[3](Si[3,4]N[3]N[4]2N)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)(H)	C[6a](N[3]Si[3,4]C[3])(C[6a]C[6a]H)2	N[3](Si[3,4]C[3]N[4]2N)(C[3]Si[3,4]C[6a]H)(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	C[3](Si[3,4]N[3]N[4]2N)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)(H){2|C<4>,2|H<1>,5|C<3>}	C[6a](N[3]Si[3,4]C[3])(C[6a]C[6a]H)2{2|C<3>,3|H<1>,3|N<3>}	123.2530	0.000	1	123.2530	0.000	1	122.4085	1.426	2	122.4085	1.426	2	121.6575	4.532	17	122.5495	10.848	34
138	486	643	0:SP2_SP2_SP3	N[3]	C[3]	C[6a]	5:4:3:	5:3:4:4:	3:3:3:	Nb[3,6]-5:C[3]-4:C[6a]-3:	Nb[3,6]-5:N[3]-3:C-4:C-4:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](Nb[3,6]C[3]N[6]2N)(C[3]Nb[3,6]CC)(C[6a]C[6a]2)	C[3](Nb[3,6]N[3]N[6]2N)(N[3]Nb[3,6]C[6a])(CH3)2	C[6a](N[3]Nb[3,6]C[3])(C[6a]C[6a]C)2	N[3](Nb[3,6]C[3]N[6]2N)(C[3]Nb[3,6]CC)(C[6a]C[6a]2){2|C<4>,6|C<3>}	C[3](Nb[3,6]N[3]N[6]2N)(N[3]Nb[3,6]C[6a])(CH3)2{6|C<3>}	C[6a](N[3]Nb[3,6]C[3])(C[6a]C[6a]C)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>,2|N<3>}	122.8200	0.000	1	122.8200	0.000	1	122.8200	0.000	1	122.8200	0.000	1	121.6575	4.532	17	122.5495	10.848	34
138	486	643	0:SP3_SP2_SP3	N[3,6]	C[3]	C[6,6a]	4:3:4:	4:3:1:1:	3:3:3:	C[3,6]-4:C[6,6a]-3:C[3]-4:	C[3,6]-4:N[3,6]-3:H-1:H-1:	C[6,6a]-3:N[3,6]-3:C[6a]-3:	N[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH)	C[3](C[3,6]C[5a,6]N[3,6]C[6a])(N[3,6]C[6,6a]C[3,6])(H)2	C[6,6a](C[6,6a]N[5a,6]C[6a])(N[3,6]C[3,6]C[3])(C[6a]C[6a]H)	N[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH){1|H<1>,1|N<3>,5|C<3>}	C[3](C[3,6]C[5a,6]N[3,6]C[6a])(N[3,6]C[6,6a]C[3,6])(H)2{1|N<3>,5|C<3>}	C[6,6a](C[6,6a]N[5a,6]C[6a])(N[3,6]C[3,6]C[3])(C[6a]C[6a]H){4|C<3>,4|H<1>}	117.2530	0.000	1	117.2530	0.000	1	117.2530	0.000	1	117.2530	0.000	1	117.2530	0.000	1	121.1126	5.733	14
138	486	643	0:SP3_SP2_SP3	N[3]	C[3,5]	C[6a]	4:4:3:	4:3:3:1:	3:3:3:	C[3,5]-4:C[3,5]-4:C[6a]-3:	C[3,5]-4:N[3]-3:C[5]-3:H-1:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)	C[3,5](C[3,5]C[6a]C[5]N[3])(N[3]C[3,5]C[6a])(C[5]N[5]O)(H)	C[6a](C[6a]C[6a]H)2(N[3]C[3,5]2)	N[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C[3,5](C[3,5]C[6a]C[5]N[3])(N[3]C[3,5]C[6a])(C[5]N[5]O)(H){1|C<4>,1|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(N[3]C[3,5]2){3|H<1>,4|C<3>}	121.7050	0.146	2	121.7050	0.021	2	121.7050	0.021	2	121.7050	0.021	2	122.2430	0.414	4	121.1126	5.733	14
138	486	643	0:SP3_SP2_SP3	N[3]	C[3,5]	C[6a]	4:4:3:	4:3:3:3:	3:3:3:	C[3,5]-4:C[3,5]-4:C[6a]-3:	C[3,5]-4:N[3]-3:C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)	C[6a](C[6a]C[6a]H)2(N[3]C[3,5]2)	N[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C[6a])(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(N[3]C[3,5]2){3|H<1>,4|C<3>}	122.7810	0.253	2	122.7810	0.064	2	122.7810	0.064	2	122.7810	0.064	2	122.2430	0.414	4	121.1126	5.733	14
138	486	643	0:SP3_SP2_SP3	N[3]	C[3]	C[6a]	4:3:4:	3:3:4:1:	3:3:3:	C[3]-4:C[6a]-3:C[3]-4:	N[3]-3:C[6a]-3:C[3]-4:H-1:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](N[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]N[3]HH)(H)	C[6a](C[6a]C[6a]H)2(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH){2|H<1>,4|C<3>}	C[3](N[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]N[3]HH)(H){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(N[3]C[3]2){2|C<3>,5|H<1>}	118.3060	0.000	1	118.3060	0.000	1	118.3060	0.000	1	118.3060	0.000	1	121.0391	6.654	9	121.1126	5.733	14
138	486	643	0:SP3_SP2_SP3	N[3]	C[3]	C[6a]	4:3:4:	4:3:1:1:	3:3:3:	C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:N[3]-3:H-1:H-1:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(H)2	C[6a](C[6a]C[6a]H)2(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(H)2{4|C<3>}	C[6a](C[6a]C[6a]H)2(N[3]C[3]2){2|C<3>,5|H<1>}	117.7120	0.000	1	117.7120	0.000	1	117.7120	0.000	1	117.7120	0.000	1	121.0391	6.654	9	121.1126	5.733	14
138	486	643	0:SP3_SP2_SP3	N[3]	C[3]	C[6a]	4:4:3:	3:4:3:4:	3:3:3:	C[3]-4:C[3]-4:C[6a]-3:	N[3]-3:C[3]-4:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(C[6a]C[6a]2)	C[3](N[3]C[6a]C[3])(C[3]N[3]Cl2)(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(N[3]C[3]2)	N[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(C[6a]C[6a]2){1|H<1>,1|N<2>,4|C<3>}	C[3](N[3]C[6a]C[3])(C[3]N[3]Cl2)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(N[3]C[3]2){2|Cl<1>,1|C<4>,2|C<3>,2|H<1>}	123.4210	0.000	1	123.4210	0.000	1	123.4210	0.000	1	123.4210	0.000	1	121.0391	6.654	9	121.1126	5.733	14
138	486	643	0:SP3_SP2_SP3	N[3]	C[3]	C[6a]	4:4:3:	4:3:1:1:	3:3:3:	C[3]-4:C[3]-4:C[6a]-3:	C[3]-4:N[3]-3:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(C[6a]C[6a]2)	C[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(Cl)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(N[3]C[3]2)	N[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(C[6a]C[6a]2){1|H<1>,1|N<2>,4|C<3>}	C[3](C[3]C[6a]N[3]C)(N[3]C[6a]C[3])(Cl)2{4|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(N[3]C[3]2){2|Cl<1>,1|C<4>,2|C<3>,2|H<1>}	122.6860	0.000	1	122.6860	0.000	1	122.6860	0.000	1	122.6860	0.000	1	121.0391	6.654	9	121.1126	5.733	14
138	486	643	0:SP3_SP2_SP3	N[3]	C[3]	C[6a]	4:4:3:	4:3:3:1:	3:3:3:	C[3]-4:C[3]-4:C[6a]-3:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2){1|C<4>,1|H<1>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){1|C<4>,1|H<1>,6|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(N[3]C[3]2){3|C<3>,4|H<1>}	122.4230	0.000	1	120.7890	5.340	2	120.5325	2.938	4	121.4454	6.370	5	121.0391	6.654	9	121.1126	5.733	14
138	486	643	0:SP3_SP2_SP3	N[3]	C[3]	C[6a]	4:4:3:	4:3:3:1:	3:3:3:	C[3]-4:C[3]-4:C[6a]-3:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2){1|C<4>,1|H<1>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(N[3]C[3]2){3|C<3>,4|H<1>}	119.1550	0.000	1	120.7890	5.340	2	120.5325	2.938	4	121.4454	6.370	5	121.0391	6.654	9	121.1126	5.733	14
138	486	643	0:SP3_SP2_SP3	N[3]	C[3]	C[6a]	4:4:3:	4:3:3:1:	3:3:3:	C[3]-4:C[3]-4:C[6a]-3:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2){1|H<1>,1|O<2>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,6|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(N[3]C[3]2){3|C<3>,4|H<1>}	121.5430	0.000	1	120.2760	3.211	2	120.5325	2.938	4	121.4454	6.370	5	121.0391	6.654	9	121.1126	5.733	14
138	486	643	0:SP3_SP2_SP3	N[3]	C[3]	C[6a]	4:4:3:	4:3:3:1:	3:3:3:	C[3]-4:C[3]-4:C[6a]-3:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N[3]-3:	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)2(C[6a]C[6a]2){1|H<1>,1|O<2>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(N[3]C[3]2){3|C<3>,4|H<1>}	119.0090	0.000	1	120.2760	3.211	2	120.5325	2.938	4	121.4454	6.370	5	121.0391	6.654	9	121.1126	5.733	14
138	486	643	0:SP3_SP2_SP3	N[3]	C[3]	C[6a]	4:4:3:	4:3:3:1:	3:3:3:	C[3]-4:Si[3,5]-4:C[6a]-3:	Si[3,5]-4:N[3]-3:C[6a]-3:H-1:	N[3]-3:C[6a]-3:C[6a]-3:	N[3](C[3]Si[3,5]C[6a]H)(Si[3,5]C[3]C[5]2)(C[6a]C[6a]2)	C[3](Si[3,5]C[5]2N[3])(N[3]Si[3,5]C[6a])(C[6a]C[6a]2)(H)	C[6a](N[3]Si[3,5]C[3])(C[6a]C[6a]H)2	N[3](C[3]Si[3,5]C[6a]H)(Si[3,5]C[3]C[5]2)(C[6a]C[6a]2){4|Si<4>,2|C<4>,2|H<1>,4|C<3>}	C[3](Si[3,5]C[5]2N[3])(N[3]Si[3,5]C[6a])(C[6a]C[6a]2)(H){4|Si<4>,2|C<4>,2|H<1>,4|C<3>}	C[6a](N[3]Si[3,5]C[3])(C[6a]C[6a]H)2{2|C<3>,2|C<4>,3|H<1>}	125.0970	0.000	1	125.0970	0.000	1	125.0970	0.000	1	121.4454	6.370	5	121.0391	6.654	9	121.1126	5.733	14
138	486	643	6:SP3_SP2_SP3	N[3,6]	C[3,6]	C[6,6a]	4:3:4:	3:3:4:3:	3:3:3:	C[3,6]-4:C[6,6a]-3:C[3]-4:	C[5a,6]-3:N[3,6]-3:C[3]-4:C[6a]-3:	C[6,6a]-3:N[3,6]-3:C[6a]-3:	N[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH)	C[3,6](C[5a,6]N[5a,6]C[5a])(N[3,6]C[6,6a]C[3])(C[3]N[3,6]HH)(C[6a]C[6a]2)	C[6,6a](C[6,6a]N[5a,6]C[6a])(N[3,6]C[3,6]C[3])(C[6a]C[6a]H)	N[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH){1|H<1>,1|N<3>,5|C<3>}	C[3,6](C[5a,6]N[5a,6]C[5a])(N[3,6]C[6,6a]C[3])(C[3]N[3,6]HH)(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[6,6a](C[6,6a]N[5a,6]C[6a])(N[3,6]C[3,6]C[3])(C[6a]C[6a]H){4|C<3>,4|H<1>}	116.4170	0.000	1	116.4170	0.000	1	116.4170	0.000	1	116.4170	0.000	1	119.7637	8.410	3	119.7637	8.410	3
138	486	643	6:SP3_SP2_SP3	N[3,6]	C[3,6]	C[6,6a]	4:3:4:	4:3:4:1:	3:3:3:	C[3,6]-4:C[6,6a]-3:Si[3,5]-4:	C[3,6]-4:N[3,6]-3:Si[3,5]-4:H-1:	N[3,6]-3:C[6,6a]-3:C[6a]-3:	N[3,6](C[3,6]Si[3,5]C[3,6]H)(C[6,6a]C[6,6a]C[6a])(Si[3,5]C[3,6]C[5]2)	C[3,6](C[3,6]Si[3,5]N[3,6]H)(N[3,6]C[6,6a]Si[3,5])(Si[3,5]N[3,6]C[5]2)(H)	C[6,6a](N[3,6]Si[3,5]C[3,6])(C[6,6a]N[3,6]C[6a])(C[6a]C[6a]H)	N[3,6](C[3,6]Si[3,5]C[3,6]H)(C[6,6a]C[6,6a]C[6a])(Si[3,5]C[3,6]C[5]2){5|Si<4>,1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]Si[3,5]N[3,6]H)(N[3,6]C[6,6a]Si[3,5])(Si[3,5]N[3,6]C[5]2)(H){4|Si<4>,2|C<3>,4|C<4>}	C[6,6a](N[3,6]Si[3,5]C[3,6])(C[6,6a]N[3,6]C[6a])(C[6a]C[6a]H){1|Si<4>,1|C<3>,3|C<4>,3|H<1>}	121.4370	0.143	2	121.4370	0.020	2	121.4370	0.020	2	121.4370	0.020	2	119.7637	8.410	3	119.7637	8.410	3
138	486	658	0:SP3_SP3_SP3	N[3,6]	C[3]	Si[6]	4:4:4:	4:3:4:1:	3:2:4:4:	C[3,6,6]-4:C[3]-4:Si[6]-4:	C[3,6,6]-4:N[3,6]-3:C-4:H-1:	N[3,6]-3:O[6]-2:C-4:C-4:	N[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]CH)(Si[6]O[6]CC)	C[3](C[3,6,6]C[6,6]N[3,6]C[6])(N[3,6]C[3,6,6]Si[6])(CCCH)(H)	Si[6](N[3,6]C[3,6,6]C[3])(O[6]C[6])(CC3)2	N[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]CH)(Si[6]O[6]CC){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,6,6]C[6,6]N[3,6]C[6])(N[3,6]C[3,6,6]Si[6])(CCCH)(H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	Si[6](N[3,6]C[3,6,6]C[3])(O[6]C[6])(CC3)2{2|C<3>,2|C<4>,2|H<1>}	135.8430	0.000	1	135.8430	0.000	1	135.8430	0.000	1	135.8430	0.000	1	135.8430	0.000	1	135.8430	0.000	1
138	486	658	6:SP3_SP3_SP3	N[3,6]	C[3,6,6]	Si[6]	4:4:4:	3:4:4:3:	3:2:4:4:	C[3,6,6]-4:C[3]-4:Si[6]-4:	N[3,6]-3:C[3]-4:C[6,6]-4:C[6]-3:	N[3,6]-3:O[6]-2:C-4:C-4:	N[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]CH)(Si[6]O[6]CC)	C[3,6,6](N[3,6]Si[6]C[3])(C[3]N[3,6]CH)(C[6,6]C[6]2H)(C[6]C[6]H)	Si[6](N[3,6]C[3,6,6]C[3])(O[6]C[6])(CC3)2	N[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]CH)(Si[6]O[6]CC){1|C<4>,2|C<3>,2|H<1>}	C[3,6,6](N[3,6]Si[6]C[3])(C[3]N[3,6]CH)(C[6,6]C[6]2H)(C[6]C[6]H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	Si[6](N[3,6]C[3,6,6]C[3])(O[6]C[6])(CC3)2{2|C<3>,2|C<4>,2|H<1>}	119.2660	0.000	1	119.2660	0.000	1	119.2660	0.000	1	119.2660	0.000	1	119.2660	0.000	1	119.2660	0.000	1
138	486	727	0:SP3_SP2_SP3	N[3,5]	C[3]	C[5,6a]	4:3:4:	4:3:3:1:	3:3:3:	C[3,5]-4:C[5,6a]-3:C[3]-4:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[5,6a]-3:N[3,5]-3:C[6a]-3:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[5,6a]C[3,5])(CC[6a]O)(H)	C[5,6a](C[5,6a]C[6a]C[5])(N[3,5]C[3,5]C[3])(C[6a]C[6a]H)	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH){1|H<1>,1|O<1>,4|C<3>}	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[5,6a]C[3,5])(CC[6a]O)(H){1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(N[3,5]C[3,5]C[3])(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>}	108.7180	0.000	1	108.7180	0.000	1	108.7180	0.000	1	108.7180	0.000	1	108.7180	0.000	1	108.7180	0.000	1
138	486	727	5:SP3_SP2_SP3	N[3,5]	C[3,5]	C[5,6a]	4:3:4:	3:4:3:3:	3:3:3:	C[3,5]-4:C[5,6a]-3:C[3]-4:	N[3,5]-3:C[3]-4:C[5]-3:C[6a]-3:	C[5,6a]-3:N[3,5]-3:C[6a]-3:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)	C[3,5](N[3,5]C[5,6a]C[3])(C[3]N[3,5]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[5,6a](C[5,6a]C[6a]C[5])(N[3,5]C[3,5]C[3])(C[6a]C[6a]H)	N[3,5](C[3,5]C[6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH){1|H<1>,1|O<1>,4|C<3>}	C[3,5](N[3,5]C[5,6a]C[3])(C[3]N[3,5]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(N[3,5]C[3,5]C[3])(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>}	104.7670	0.000	1	104.7670	0.000	1	104.7670	0.000	1	104.7670	0.000	1	105.4490	0.351	3	105.4490	0.351	3
138	486	727	5:SP3_SP2_SP3	N[3,5]	C[3,5]	C[5,6a]	4:3:4:	3:4:4:4:	3:3:3:	C[3,5]-4:C[5,6a]-3:Si[3,5]-4:	N[3,5]-3:Si[3,5]-4:C[5]-4:Si-4:	N[3,5]-3:C[5,6a]-3:C[6a]-3:	N[3,5](C[3,5]Si[3,5]C[5]Si)(C[5,6a]C[5,6a]C[6a])(Si[3,5]C[3,5]C[5]2)	C[3,5](N[3,5]C[5,6a]Si[3,5])(Si[3,5]N[3,5]C[5]2)(C[5]C[5,6a]HH)(SiC[6a]CH)	C[5,6a](N[3,5]Si[3,5]C[3,5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]C)	N[3,5](C[3,5]Si[3,5]C[5]Si)(C[5,6a]C[5,6a]C[6a])(Si[3,5]C[3,5]C[5]2){4|Si<4>,2|C<3>,2|H<1>,3|C<4>}	C[3,5](N[3,5]C[5,6a]Si[3,5])(Si[3,5]N[3,5]C[5]2)(C[5]C[5,6a]HH)(SiC[6a]CH){4|Si<4>,2|C<3>,2|C<4>}	C[5,6a](N[3,5]Si[3,5]C[3,5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]C){1|Si<4>,1|C<3>,2|C<4>,4|H<1>}	105.7900	0.068	2	105.7900	0.005	2	105.7900	0.005	2	105.7900	0.005	2	105.4490	0.351	3	105.4490	0.351	3
138	486	762	0:SP2_SP2_SP3	N[3,6]	C[3,3]	C[6]	4:4:3:	4:3:3:4:	3:2:1:	C[3,3]-4:C[3,6]-4:C[6]-3:	C[3,6]-4:N[3,6]-3:N[3]-3:C[3]-4:	N[3,6]-3:O[6]-2:O-1:	N[3,6](C[3,3]C[3,6]C[3]N[3])(C[3,6]C[3,3]C[6]H)(C[6]O[6]O)	C[3,3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(N[3]C[3]N[5])(C[3]N[3]CH)	C[6](N[3,6]C[3,3]C[3,6])(O[6]C[6])(O)	N[3,6](C[3,3]C[3,6]C[3]N[3])(C[3,6]C[3,3]C[6]H)(C[6]O[6]O){1|H<1>,1|N<3>,4|C<4>}	C[3,3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(N[3]C[3]N[5])(C[3]N[3]CH){1|O<1>,1|O<2>,2|C<3>,3|C<4>}	C[6](N[3,6]C[3,3]C[3,6])(O[6]C[6])(O){1|N<3>,2|C<4>,3|H<1>}	120.1740	0.000	1	120.1740	0.000	1	120.1740	0.000	1	120.1740	0.000	1	120.1740	0.000	1	119.8910	6.096	4
138	486	762	0:SP2_SP2_SP3	N[3,6]	C[3]	C[6]	4:4:3:	4:3:1:1:	3:4:1:	C[3,6]-4:C[3]-4:C[6]-3:	C[3,6]-4:N[3,6]-3:H-1:H-1:	N[3,6]-3:C[6]-4:O-1:	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2	C[6](N[3,6]C[3,6]C[3])(C[6]N[6]CH)(O)	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](N[3,6]C[3,6]C[3])(C[6]N[6]CH)(O){1|C<3>,1|C<4>,3|H<1>}	123.1870	0.000	1	120.9870	9.680	2	120.9870	9.680	2	120.9870	9.680	2	119.7967	9.091	3	119.8910	6.096	4
138	486	762	0:SP2_SP2_SP3	N[3,6]	C[3]	C[6]	4:4:3:	4:3:1:1:	3:4:1:	C[3,6]-4:C[3]-4:C[6]-3:	C[3,6]-4:N[3,6]-3:H-1:H-1:	N[3,6]-3:C[6]-4:O-1:	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2	C[6](N[3,6]C[3,6]C[3])(C[6]N[6]CH)(O)	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](N[3,6]C[3,6]C[3])(C[6]N[6]CH)(O){2|C<4>,3|H<1>}	118.7870	0.000	1	120.9870	9.680	2	120.9870	9.680	2	120.9870	9.680	2	119.7967	9.091	3	119.8910	6.096	4
138	486	762	0:SP2_SP2_SP3	N[3,6]	C[3]	C[6]	4:4:3:	4:3:4:1:	4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:	C[3,6]-4:N[3,6]-3:C-4:H-1:	C[5,6]-4:N[3,6]-3:O-1:	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]O)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(CCCH)(H)	C[6](C[5,6]N[5,6]C[5]H)(N[3,6]C[3,6]C[3])(O)	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[3,6]C[3,6]C[3])(O){4|C<4>,4|H<1>}	117.4160	0.000	1	117.4160	0.000	1	117.4160	0.000	1	117.4160	0.000	1	119.7967	9.091	3	119.8910	6.096	4
138	486	762	0:SP3_SP2_SP3	N[3,6]	C[3,6,6]	C[6]	4:4:3:	4:3:4:1:	3:2:1:	C[3,3x6]-4:C[3,6,6]-4:C[6]-3:	C[3,3x6]-4:N[3,6]-3:C[6,6]-4:H-1:	N[3,6]-3:O[6]-2:O-1:	N[3,6](C[3,3x6]C[3,6,6]C[4,6,6]C[6])(C[3,6,6]C[3,3x6]C[6,6]H)(C[6]O[6]O)	C[3,6,6](C[3,3x6]C[4,6,6]N[3,6]C[6])(N[3,6]C[3,3x6]C[6])(C[6,6]C[4,6,6]HH)(H)	C[6](N[3,6]C[3,3x6]C[3,6,6])(O[6]C[6])(O)	N[3,6](C[3,3x6]C[3,6,6]C[4,6,6]C[6])(C[3,6,6]C[3,3x6]C[6,6]H)(C[6]O[6]O){4|C<4>,5|H<1>}	C[3,6,6](C[3,3x6]C[4,6,6]N[3,6]C[6])(N[3,6]C[3,3x6]C[6])(C[6,6]C[4,6,6]HH)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[6](N[3,6]C[3,3x6]C[3,6,6])(O[6]C[6])(O){3|C<4>,3|H<1>}	118.7710	0.000	1	118.7710	0.000	1	118.7710	0.000	1	118.7710	0.000	1	118.7710	0.000	1	119.5570	5.120	3
138	486	762	0:SP3_SP2_SP3	N[3,6]	C[3]	C[6]	4:4:3:	4:3:4:1:	3:3:1:	C[3,6]-4:C[3]-4:C[6]-3:	C[3,6]-4:N[3,6]-3:C-4:H-1:	N[3,6]-3:C[6]-3:O-1:	N[3,6](C[3,6]C[6a]C[3]O[6])(C[3]C[3,6]CH)(C[6]C[6]O)	C[3](C[3,6]N[3,6]C[6a]O[6])(N[3,6]C[3,6]C[6])(CH3)(H)	C[6](N[3,6]C[3,6]C[3])(C[6]C[6a]C[6])(O)	N[3,6](C[3,6]C[6a]C[3]O[6])(C[3]C[3,6]CH)(C[6]C[6]O){4|C<3>}	C[3](C[3,6]N[3,6]C[6a]O[6])(N[3,6]C[3,6]C[6])(CH3)(H){1|O<1>,4|C<3>}	C[6](N[3,6]C[3,6]C[3])(C[6]C[6a]C[6])(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	122.1080	0.000	1	122.1080	0.000	1	122.1080	0.000	1	122.1080	0.000	1	119.9500	9.314	2	119.5570	5.120	3
138	486	762	0:SP3_SP2_SP3	N[3,6]	C[3]	C[6]	4:4:3:	4:3:4:1:	4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:	C[3,6]-4:N[3,6]-3:C-4:H-1:	C[5,6]-4:N[3,6]-3:O-1:	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]O)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(CCCH)(H)	C[6](C[5,6]N[5,6]C[5]H)(N[3,6]C[3,6]C[3])(O)	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[5,6]N[5,6]C[5]H)(N[3,6]C[3,6]C[3])(O){4|C<4>,4|H<1>}	117.7920	0.000	1	117.7920	0.000	1	117.7920	0.000	1	117.7920	0.000	1	119.9500	9.314	2	119.5570	5.120	3
138	486	762	6:SP2_SP2_SP3	N[3,6]	C[3,6]	C[6]	4:4:3:	3:4:4:1:	3:4:1:	C[3,6]-4:C[3]-4:C[6]-3:	N[3,6]-3:C[3]-4:C[6]-4:H-1:	N[3,6]-3:C[6]-4:O-1:	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6]N[6]CH)(H)	C[6](N[3,6]C[3,6]C[3])(C[6]N[6]CH)(O)	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6]N[6]CH)(H){1|C<3>,1|C<4>,1|O<1>}	C[6](N[3,6]C[3,6]C[3])(C[6]N[6]CH)(O){1|C<3>,1|C<4>,3|H<1>}	118.1660	0.000	1	116.6660	4.500	2	116.6660	4.500	2	116.6660	4.500	2	117.8455	3.355	4	117.8455	3.355	4
138	486	762	6:SP2_SP2_SP3	N[3,6]	C[3,6]	C[6]	4:4:3:	3:4:4:1:	3:4:1:	C[3,6]-4:C[3]-4:C[6]-3:	N[3,6]-3:C[3]-4:C[6]-4:H-1:	N[3,6]-3:C[6]-4:O-1:	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6]N[6]CH)(H)	C[6](N[3,6]C[3,6]C[3])(C[6]N[6]CH)(O)	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6]N[6]CH)(H){1|O<1>,2|C<4>}	C[6](N[3,6]C[3,6]C[3])(C[6]N[6]CH)(O){2|C<4>,3|H<1>}	115.1660	0.000	1	116.6660	4.500	2	116.6660	4.500	2	116.6660	4.500	2	117.8455	3.355	4	117.8455	3.355	4
138	486	762	6:SP2_SP2_SP3	N[3,6]	C[3,6]	C[6]	4:4:3:	3:4:4:1:	4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:	N[3,6]-3:C[3]-4:C[6]-4:H-1:	C[5,6]-4:N[3,6]-3:O-1:	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]O)	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6]N[5,6]CH)(H)	C[6](C[5,6]N[5,6]C[5]H)(N[3,6]C[3,6]C[3])(O)	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6]N[5,6]CH)(H){1|O<1>,2|C<4>}	C[6](C[5,6]N[5,6]C[5]H)(N[3,6]C[3,6]C[3])(O){4|C<4>,4|H<1>}	119.0140	0.000	1	119.0140	0.000	1	119.0140	0.000	1	119.0140	0.000	1	117.8455	3.355	4	117.8455	3.355	4
138	486	762	6:SP2_SP2_SP3	N[3,6]	C[3,6]	C[6]	4:4:3:	4:3:4:1:	3:2:1:	C[3,3]-4:C[3,6]-4:C[6]-3:	C[3,3]-4:N[3,6]-3:C[6]-4:H-1:	N[3,6]-3:O[6]-2:O-1:	N[3,6](C[3,3]C[3,6]C[3]N[3])(C[3,6]C[3,3]C[6]H)(C[6]O[6]O)	C[3,6](C[3,3]N[3,6]C[3]N[3])(N[3,6]C[3,3]C[6])(C[6]C[6]CC)(H)	C[6](N[3,6]C[3,3]C[3,6])(O[6]C[6])(O)	N[3,6](C[3,3]C[3,6]C[3]N[3])(C[3,6]C[3,3]C[6]H)(C[6]O[6]O){1|H<1>,1|N<3>,4|C<4>}	C[3,6](C[3,3]N[3,6]C[3]N[3])(N[3,6]C[3,3]C[6])(C[6]C[6]CC)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[6](N[3,6]C[3,3]C[3,6])(O[6]C[6])(O){1|N<3>,2|C<4>,3|H<1>}	119.0360	0.000	1	119.0360	0.000	1	119.0360	0.000	1	119.0360	0.000	1	117.8455	3.355	4	117.8455	3.355	4
138	486	762	6:SP3_SP2_SP3	N[3,6]	C[3,3x6]	C[6]	4:4:3:	4:3:4:4:	3:2:1:	C[3,3x6]-4:C[3,6,6]-4:C[6]-3:	C[3,6,6]-4:N[3,6]-3:C[4,6,6]-4:C[6]-4:	N[3,6]-3:O[6]-2:O-1:	N[3,6](C[3,3x6]C[3,6,6]C[4,6,6]C[6])(C[3,6,6]C[3,3x6]C[6,6]H)(C[6]O[6]O)	C[3,3x6](C[3,6,6]C[6,6]N[3,6]H)(N[3,6]C[3,6,6]C[6])(C[4,6,6]C[4,6]2H)(C[6]C[6]HH)	C[6](N[3,6]C[3,3x6]C[3,6,6])(O[6]C[6])(O)	N[3,6](C[3,3x6]C[3,6,6]C[4,6,6]C[6])(C[3,6,6]C[3,3x6]C[6,6]H)(C[6]O[6]O){4|C<4>,5|H<1>}	C[3,3x6](C[3,6,6]C[6,6]N[3,6]H)(N[3,6]C[3,6,6]C[6])(C[4,6,6]C[4,6]2H)(C[6]C[6]HH){1|O<1>,1|O<2>,3|C<4>,6|H<1>}	C[6](N[3,6]C[3,3x6]C[3,6,6])(O[6]C[6])(O){3|C<4>,3|H<1>}	118.8620	0.000	1	118.8620	0.000	1	118.8620	0.000	1	118.8620	0.000	1	118.8620	0.000	1	118.8530	0.124	3
138	486	762	6:SP3_SP2_SP3	N[3,6]	C[3,6]	C[6]	4:4:3:	3:4:3:2:	3:3:1:	C[3,6]-4:C[3]-4:C[6]-3:	N[3,6]-3:C[3]-4:C[6a]-3:O[6]-2:	N[3,6]-3:C[6]-3:O-1:	N[3,6](C[3,6]C[6a]C[3]O[6])(C[3]C[3,6]CH)(C[6]C[6]O)	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6a]C[6a]2)(O[6]C[6])	C[6](N[3,6]C[3,6]C[3])(C[6]C[6a]C[6])(O)	N[3,6](C[3,6]C[6a]C[3]O[6])(C[3]C[3,6]CH)(C[6]C[6]O){4|C<3>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6a]C[6a]2)(O[6]C[6]){1|O<1>,2|H<1>,4|C<3>}	C[6](N[3,6]C[3,6]C[3])(C[6]C[6a]C[6])(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	118.4960	0.000	1	118.4960	0.000	1	118.4960	0.000	1	118.4960	0.000	1	118.8485	0.249	2	118.8530	0.124	3
138	486	762	6:SP3_SP2_SP3	N[3,6]	C[3,6]	C[6]	4:4:3:	3:4:4:1:	4:3:1:	C[3,6]-4:C[3]-4:C[6]-3:	N[3,6]-3:C[3]-4:C[6]-4:H-1:	C[5,6]-4:N[3,6]-3:O-1:	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]O)	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6]N[5,6]CH)(H)	C[6](C[5,6]N[5,6]C[5]H)(N[3,6]C[3,6]C[3])(O)	N[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6]N[5,6]CH)(H){1|O<1>,2|C<4>}	C[6](C[5,6]N[5,6]C[5]H)(N[3,6]C[3,6]C[3])(O){4|C<4>,4|H<1>}	119.2010	0.000	1	119.2010	0.000	1	119.2010	0.000	1	119.2010	0.000	1	118.8485	0.249	2	118.8530	0.124	3
138	486	818	0:SP2_SP2_SP3	N[3,5]	C[3]	C[5]	4:4:3:	4:3:3:1:	3:4:3:	C[3,5]-4:C[3]-4:C[5]-3:	C[3,5]-4:N[3,5]-3:C-3:H-1:	N[3,5]-3:C[5]-4:C-3:	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H)	C[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(CHH)	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C){4|H<1>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(CHH){1|C<3>,4|H<1>}	111.3380	0.000	1	111.3380	0.000	1	111.3380	0.000	1	111.3380	0.000	1	111.3380	0.000	1	111.3380	0.000	1
138	486	818	0:SP3_SP2_SP3	N[3,5]	C[3,6]	C[5]	4:4:3:	4:3:4:1:	3:2:1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:	C[3,5,6]-4:N[3,5]-3:C[6]-4:H-1:	N[3,5]-3:O[5]-2:O-1:	N[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O)	C[3,6](C[3,5,6]C[5,6]N[3,5]H)(N[3,5]C[3,5,6]C[5])(C[6]O[6]HO)(H)	C[5](N[3,5]C[3,5,6]C[3,6])(O[5]C[5,6])(O)	N[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O){1|C<4>,2|H<1>,2|O<2>}	C[3,6](C[3,5,6]C[5,6]N[3,5]H)(N[3,5]C[3,5,6]C[5])(C[6]O[6]HO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](N[3,5]C[3,5,6]C[3,6])(O[5]C[5,6])(O){2|C<4>,3|H<1>}	117.4310	1.222	2	117.4310	1.493	2	117.4310	1.493	2	117.4310	1.493	2	117.4310	1.493	2	115.1117	16.884	3
138	486	818	0:SP3_SP2_SP3	N[3,5]	C[3]	C[5]	4:4:3:	4:3:3:1:	3:4:3:	C[3,5]-4:C[3]-4:C[5]-3:	C[3,5]-4:N[3,5]-3:C-3:H-1:	N[3,5]-3:C[5]-4:C-3:	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H)	C[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(CHH)	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C){4|H<1>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(CHH){1|C<3>,4|H<1>}	110.4730	0.000	1	110.4730	0.000	1	110.4730	0.000	1	110.4730	0.000	1	110.4730	0.000	1	115.1117	16.884	3
138	486	818	5:SP2_SP2_SP3	N[3,5]	C[3,5]	C[5]	4:4:3:	3:4:4:1:	3:4:3:	C[3,5]-4:C[3]-4:C[5]-3:	N[3,5]-3:C[3]-4:C[5]-4:H-1:	N[3,5]-3:C[5]-4:C-3:	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]CH)(C[5]C[5]HH)(H)	C[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(CHH)	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C){4|H<1>}	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,2|H<1>}	C[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(CHH){1|C<3>,4|H<1>}	105.1750	0.000	1	105.1750	0.000	1	105.1750	0.000	1	105.1750	0.000	1	105.1750	0.000	1	105.1750	0.000	1
138	486	818	5:SP3_SP2_SP3	N[3,5]	C[3,5,6]	C[5]	4:4:3:	4:3:4:1:	3:2:1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:	C[3,6]-4:N[3,5]-3:C[5,6]-4:H-1:	N[3,5]-3:O[5]-2:O-1:	N[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O)	C[3,5,6](C[3,6]N[3,5]C[6]H)(N[3,5]C[3,6]C[5])(C[5,6]C[6]O[5]H)(H)	C[5](N[3,5]C[3,5,6]C[3,6])(O[5]C[5,6])(O)	N[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O){1|C<4>,2|H<1>,2|O<2>}	C[3,5,6](C[3,6]N[3,5]C[6]H)(N[3,5]C[3,6]C[5])(C[5,6]C[6]O[5]H)(H){1|C<4>,1|O<1>,2|H<1>,2|O<2>}	C[5](N[3,5]C[3,5,6]C[3,6])(O[5]C[5,6])(O){2|C<4>,3|H<1>}	105.7960	0.150	2	105.7960	0.022	2	105.7960	0.022	2	105.7960	0.022	2	105.7960	0.022	2	105.3642	0.549	4
138	486	818	5:SP3_SP2_SP3	N[3,5]	C[3,5]	C[5]	4:3:3:	3:3:4:1:	3:2:1:	C[3,5]-4:C[3]-3:C[5]-3:	N[3,5]-3:C[3]-3:C[5]-4:H-1:	N[3,5]-3:O[5]-2:O-1:	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C)(C[5]O[5]O)	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]C)(C[5]O[5]CH)(H)	C[5](N[3,5]C[3,5]C[3])(O[5]C[5])(O)	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C)(C[5]O[5]O){1|C<4>,1|H<1>}	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]C)(C[5]O[5]CH)(H){1|O<1>}	C[5](N[3,5]C[3,5]C[3])(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	104.2700	0.000	1	104.2700	0.000	1	104.2700	0.000	1	104.2700	0.000	1	104.9325	0.878	2	105.3642	0.549	4
138	486	818	5:SP3_SP2_SP3	N[3,5]	C[3,5]	C[5]	4:4:3:	3:4:4:1:	3:4:3:	C[3,5]-4:C[3]-4:C[5]-3:	N[3,5]-3:C[3]-4:C[5]-4:H-1:	N[3,5]-3:C[5]-4:C-3:	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]CH)(C[5]C[5]HH)(H)	C[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(CHH)	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C){4|H<1>}	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,2|H<1>}	C[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(CHH){1|C<3>,4|H<1>}	105.5950	0.000	1	105.5950	0.000	1	105.5950	0.000	1	105.5950	0.000	1	104.9325	0.878	2	105.3642	0.549	4
138	486	872	3:SP2_SP3_SP3	N[3]	C[3]	Si[3,5]	4:4:3:	4:3:3:1:	4:3:4:4:	C[3]-4:Si[3,5]-4:C[6a]-3:	Si[3,5]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:C[5]-4:C[5]-4:	N[3](C[3]Si[3,5]C[6a]H)(Si[3,5]C[3]C[5]2)(C[6a]C[6a]2)	C[3](Si[3,5]C[5]2N[3])(N[3]Si[3,5]C[6a])(C[6a]C[6a]2)(H)	Si[3,5](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[5]C[5]Si2)2	N[3](C[3]Si[3,5]C[6a]H)(Si[3,5]C[3]C[5]2)(C[6a]C[6a]2){4|Si<4>,2|C<4>,2|H<1>,4|C<3>}	C[3](Si[3,5]C[5]2N[3])(N[3]Si[3,5]C[6a])(C[6a]C[6a]2)(H){4|Si<4>,2|C<4>,2|H<1>,4|C<3>}	Si[3,5](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[5]C[5]Si2)2{4|C<3>,4|H<1>}	71.4794	0.269	2	71.4794	0.072	2	71.4794	0.072	2	71.4794	0.072	2	71.4794	0.072	2	71.4794	0.072	2
138	486	872	3:SP3_SP3_SP3	N[3,5]	C[3,5]	Si[3,5]	4:3:4:	3:4:4:4:	3:4:4:4:	C[3,5]-4:C[5,6a]-3:Si[3,5]-4:	N[3,5]-3:Si[3,5]-4:C[5]-4:Si-4:	N[3,5]-3:C[3,5]-4:C[5]-4:C[5]-4:	N[3,5](C[3,5]Si[3,5]C[5]Si)(C[5,6a]C[5,6a]C[6a])(Si[3,5]C[3,5]C[5]2)	C[3,5](N[3,5]C[5,6a]Si[3,5])(Si[3,5]N[3,5]C[5]2)(C[5]C[5,6a]HH)(SiC[6a]CH)	Si[3,5](N[3,5]C[5,6a]C[3,5])(C[3,5]N[3,5]C[5]Si)(C[5]C[5]Si2)2	N[3,5](C[3,5]Si[3,5]C[5]Si)(C[5,6a]C[5,6a]C[6a])(Si[3,5]C[3,5]C[5]2){4|Si<4>,2|C<3>,2|H<1>,3|C<4>}	C[3,5](N[3,5]C[5,6a]Si[3,5])(Si[3,5]N[3,5]C[5]2)(C[5]C[5,6a]HH)(SiC[6a]CH){4|Si<4>,2|C<3>,2|C<4>}	Si[3,5](N[3,5]C[5,6a]C[3,5])(C[3,5]N[3,5]C[5]Si)(C[5]C[5]Si2)2{2|C<3>,6|H<1>}	67.5334	0.311	2	67.5334	0.097	2	67.5334	0.097	2	67.5334	0.097	2	67.5334	0.097	2	69.7210	3.199	6
138	486	872	3:SP3_SP3_SP3	N[3,6]	C[3,6]	Si[3,5]	4:3:4:	4:3:4:1:	4:3:4:4:	C[3,6]-4:C[6,6a]-3:Si[3,5]-4:	C[3,6]-4:N[3,6]-3:Si[3,5]-4:H-1:	C[3,6]-4:N[3,6]-3:C[5]-4:C[5]-4:	N[3,6](C[3,6]Si[3,5]C[3,6]H)(C[6,6a]C[6,6a]C[6a])(Si[3,5]C[3,6]C[5]2)	C[3,6](C[3,6]Si[3,5]N[3,6]H)(N[3,6]C[6,6a]Si[3,5])(Si[3,5]N[3,6]C[5]2)(H)	Si[3,5](C[3,6]C[3,6]N[3,6]H)(N[3,6]C[6,6a]C[3,6])(C[5]C[5]Si2)2	N[3,6](C[3,6]Si[3,5]C[3,6]H)(C[6,6a]C[6,6a]C[6a])(Si[3,5]C[3,6]C[5]2){5|Si<4>,1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]Si[3,5]N[3,6]H)(N[3,6]C[6,6a]Si[3,5])(Si[3,5]N[3,6]C[5]2)(H){4|Si<4>,2|C<3>,4|C<4>}	Si[3,5](C[3,6]C[3,6]N[3,6]H)(N[3,6]C[6,6a]C[3,6])(C[5]C[5]Si2)2{1|Si<4>,1|N<3>,2|C<3>,5|H<1>}	70.4215	0.319	2	70.4215	0.102	2	70.4215	0.102	2	70.4215	0.102	2	70.4215	0.102	2	69.7210	3.199	6
138	486	872	3:SP3_SP3_SP3	N[3]	C[3]	Si[3,5]	4:4:3:	4:3:3:1:	4:3:4:4:	C[3]-4:Si[3,5]-4:C[6a]-3:	Si[3,5]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:C[5]-4:C[5]-4:	N[3](C[3]Si[3,5]C[6a]H)(Si[3,5]C[3]C[5]2)(C[6a]C[6a]2)	C[3](Si[3,5]C[5]2N[3])(N[3]Si[3,5]C[6a])(C[6a]C[6a]2)(H)	Si[3,5](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[5]C[5]Si2)2	N[3](C[3]Si[3,5]C[6a]H)(Si[3,5]C[3]C[5]2)(C[6a]C[6a]2){4|Si<4>,2|C<4>,2|H<1>,4|C<3>}	C[3](Si[3,5]C[5]2N[3])(N[3]Si[3,5]C[6a])(C[6a]C[6a]2)(H){4|Si<4>,2|C<4>,2|H<1>,4|C<3>}	Si[3,5](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[5]C[5]Si2)2{4|C<3>,4|H<1>}	71.8482	0.000	1	71.8482	0.000	1	71.8482	0.000	1	71.8482	0.000	1	71.8482	0.000	1	69.7210	3.199	6
138	486	872	3:SP3_SP3_SP3	N[3]	C[3]	Si[3]	4:4:4:	4:3:3:3:	4:3:3:2:	C[3]-4:Si[3]-4:Si-4:	Si[3]-4:C[6a]-3:C[6a]-3:N[3]-3:	C[3]-4:N[3]-3:C[5]-3:N-2:	N[3](C[3]C[6a]2Si[3])(Si[3]C[3]C[5]N)(SiC3)	C[3](Si[3]C[5]N[3]N)(C[6a]C[6a]2)2(N[3]Si[3]Si)	Si[3](C[3]C[6a]2N[3])(N[3]C[3]Si)(C[5]N[5]2)(NC[6a])	N[3](C[3]C[6a]2Si[3])(Si[3]C[3]C[5]N)(SiC3){2|N<3>,4|C<3>}	C[3](Si[3]C[5]N[3]N)(C[6a]C[6a]2)2(N[3]Si[3]Si){2|N<3>,4|C<3>,4|H<1>}	Si[3](C[3]C[6a]2N[3])(N[3]C[3]Si)(C[5]N[5]2)(NC[6a]){2|C<4>,6|C<3>}	70.5678	0.000	1	70.5678	0.000	1	70.5678	0.000	1	70.5678	0.000	1	70.5678	0.000	1	69.7210	3.199	6
138	486	880	0:SP3_SP3_SP3	N[3]	C[3,3]	Si	4:8:4:	8:3:3:3:	3:4:4:4:	C[3,3]-4:Nb[3,3]-8:Si-4:	Nb[3,3]-8:N[3]-3:N[3]-3:C[6a]-3:	N[3]-3:C-4:C-4:C-4:	N[3](C[3,3]Nb[3,3]C[6a]N[3])(Nb[3,3]C[3,3]N[3]Cl4P)(SiC3)	C[3,3](Nb[3,3]N[3]2Cl4P)(N[3]Nb[3,3]Si)2(C[6a]C[6a]2)	Si(N[3]Nb[3,3]C[3,3])(CH3)3	N[3](C[3,3]Nb[3,3]C[6a]N[3])(Nb[3,3]C[3,3]N[3]Cl4P)(SiC3){1|Si<4>,2|C<3>}	C[3,3](Nb[3,3]N[3]2Cl4P)(N[3]Nb[3,3]Si)2(C[6a]C[6a]2){2|C<3>,2|C<4>}	Si(N[3]Nb[3,3]C[3,3])(CH3)3	131.9225	0.193	2	131.9225	0.037	2	131.9225	0.037	2	131.9225	0.037	2	130.4942	5.425	6	129.9934	6.276	7
138	486	880	0:SP3_SP3_SP3	N[3]	C[3,3]	Si	8:4:4:	8:3:3:3:	3:4:4:4:	Nb[4x3]-8:C[3,3]-4:Si-4:	Nb[4x3]-8:N[3]-3:N[3]-3:C[6a]-3:	N[3]-3:C-4:C-4:C-4:	N[3](Nb[4x3]C[3,3]2N[3]3ClO)(C[3,3]Nb[4x3]C[6a]N[3])(SiC3)	C[3,3](Nb[4x3]C[3,3]N[3]4ClO)(N[3]Nb[4x3]Si)2(C[6a]C[6a]2)	Si(N[3]Nb[4x3]C[3,3])(CH3)3	N[3](Nb[4x3]C[3,3]2N[3]3ClO)(C[3,3]Nb[4x3]C[6a]N[3])(SiC3){3|Si<4>,3|C<3>}	C[3,3](Nb[4x3]C[3,3]N[3]4ClO)(N[3]Nb[4x3]Si)2(C[6a]C[6a]2){2|Si<4>,2|H<1>,3|C<3>}	Si(N[3]Nb[4x3]C[3,3])(CH3)3	129.7800	2.644	4	129.7800	6.988	4	129.7800	6.988	4	129.7800	6.988	4	130.4942	5.425	6	129.9934	6.276	7
138	486	880	0:SP3_SP3_SP3	N[3]	C[3]	Si	4:4:4:	4:3:3:3:	3:4:4:4:	C[3]-4:Si[3]-4:Si-4:	Si[3]-4:C[6a]-3:C[6a]-3:N[3]-3:	N[3]-3:C-4:C-4:C-4:	N[3](C[3]C[6a]2Si[3])(Si[3]C[3]C[5]N)(SiC3)	C[3](Si[3]C[5]N[3]N)(C[6a]C[6a]2)2(N[3]Si[3]Si)	Si(N[3]Si[3]C[3])(CH3)3	N[3](C[3]C[6a]2Si[3])(Si[3]C[3]C[5]N)(SiC3){2|N<3>,4|C<3>}	C[3](Si[3]C[5]N[3]N)(C[6a]C[6a]2)2(N[3]Si[3]Si){2|N<3>,4|C<3>,4|H<1>}	Si(N[3]Si[3]C[3])(CH3)3	126.9890	0.000	1	126.9890	0.000	1	126.9890	0.000	1	126.9890	0.000	1	126.9890	0.000	1	129.9934	6.276	7
138	486	881	3:SP2_SP3_SPD5	N[3]	C[3]	Si[3,4]	5:4:3:	5:3:3:1:	4:3:3:3:3:	Si[3,4]-5:C[3]-4:C[6a]-3:	Si[3,4]-5:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:N[4]-3:N[4]-3:N-3:	N[3](Si[3,4]C[3]N[4]2N)(C[3]Si[3,4]C[6a]H)(C[6a]C[6a]2)	C[3](Si[3,4]N[3]N[4]2N)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)(H)	Si[3,4](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(N[4]C[4]C)2(NC[6a]2)	N[3](Si[3,4]C[3]N[4]2N)(C[3]Si[3,4]C[6a]H)(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	C[3](Si[3,4]N[3]N[4]2N)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)(H){2|C<4>,2|H<1>,5|C<3>}	Si[3,4](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(N[4]C[4]C)2(NC[6a]2){5|C<3>}	69.9132	0.000	1	69.9132	0.000	1	69.9132	0.000	1	69.9132	0.000	1	69.3718	0.586	2	69.3718	0.586	2
138	486	881	3:SP2_SP3_SPD5	N[3]	C[3]	Si[3,4]	5:4:3:	5:3:3:1:	4:3:3:3:4:	Si[3,4]-5:C[3]-4:C[6a]-3:	Si[3,4]-5:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:N[4]-3:N[4]-3:C-4:	N[3](Si[3,4]C[3]N[4]2C)(C[3]Si[3,4]C[6a]H)(C[6a]C[6a]2)	C[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)(H)	Si[3,4](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(N[4]C[4]C)2(CC3)	N[3](Si[3,4]C[3]N[4]2C)(C[3]Si[3,4]C[6a]H)(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	C[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)(H){2|C<4>,2|H<1>,5|C<3>}	Si[3,4](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(N[4]C[4]C)2(CC3){5|C<3>}	68.8304	0.000	1	68.8304	0.000	1	68.8304	0.000	1	68.8304	0.000	1	69.3718	0.586	2	69.3718	0.586	2
138	486	887	0:SP3_SP3_SP3	N[3]	C[3,5]	S	4:4:3:	3:4:3:3:	3:4:1:	C[3,5]-4:C[3]-4:S-3:	C[5,6a]-3:C[3]-4:C[5]-3:N[3]-3:	N[3]-3:C-4:O-1:	N[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(SCO)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]HH)(C[5]N[5]O)(N[3]C[3]S)	S(N[3]C[3,5]C[3])(CC3)(O)	N[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(SCO){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]HH)(C[5]N[5]O)(N[3]C[3]S){1|C<4>,1|H<1>,2|C<3>}	S(N[3]C[3,5]C[3])(CC3)(O)	117.2690	0.000	1	117.2690	0.000	1	117.2690	0.000	1	117.2690	0.000	1	117.2690	0.000	1	116.9887	4.138	16
138	486	887	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:3:	3:4:3:1:	3:4:1:	C[3]-4:C[3]-4:S-3:	C[6a]-3:C[3]-4:N[3]-3:H-1:	N[3]-3:C-4:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(SCO)	C[3](C[6a]C[6a,6a]C[6a])(C[3]N[3]ClH)(N[3]C[3]S)(H)	S(N[3]C[3]2)(CC3)(O)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(SCO){2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]N[3]ClH)(N[3]C[3]S)(H){1|H<1>,3|C<3>}	S(N[3]C[3]2)(CC3)(O)	119.1190	0.000	1	119.1190	0.000	1	119.5790	0.423	2	119.5790	0.423	2	116.9700	4.428	15	116.9887	4.138	16
138	486	887	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:3:	3:4:3:1:	3:4:1:	C[3]-4:C[3]-4:S-3:	C[6a]-3:C[3]-4:N[3]-3:H-1:	N[3]-3:C-4:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(SCO)	C[3](C[6a]C[6a]2)(C[3]N[3]HS)(N[3]C[3]S)(H)	S(N[3]C[3]2)(CC3)(O)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(SCO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HS)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	S(N[3]C[3]2)(CC3)(O)	120.0390	0.000	1	120.0390	0.000	1	119.5790	0.423	2	119.5790	0.423	2	116.9700	4.428	15	116.9887	4.138	16
138	486	887	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:3:	3:4:3:3:	3:4:1:	C[3]-4:C[3]-4:S-3:	C[6a]-3:C[3]-4:N[3]-3:C-3:	N[3]-3:C-4:O-1:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SCO)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(COO)	S(N[3]C[3]2)(CC3)(O)	N[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SCO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(COO){2|C<3>,2|H<1>}	S(N[3]C[3]2)(CC3)(O)	117.4310	0.000	1	117.4310	0.000	1	117.4310	0.000	1	117.4310	0.000	1	116.9700	4.428	15	116.9887	4.138	16
138	486	887	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:3:	4:3:1:1:	3:4:1:	C[3,5]-4:C[3]-4:S-3:	C[3,5]-4:N[3]-3:H-1:H-1:	N[3]-3:C-4:O-1:	N[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(SCO)	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]S)(H)2	S(N[3]C[3,5]C[3])(CC3)(O)	N[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(SCO){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]S)(H)2{1|N<3>,1|O<1>,2|C<3>}	S(N[3]C[3,5]C[3])(CC3)(O)	116.5130	0.000	1	116.5130	0.000	1	116.5130	0.000	1	116.2135	1.195	4	116.9700	4.428	15	116.9887	4.138	16
138	486	887	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:3:	4:3:1:1:	3:4:1:	C[3]-4:C[3]-4:S-3:	C[3]-4:N[3]-3:Cl-1:H-1:	N[3]-3:C-4:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(SCO)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(Cl)(H)	S(N[3]C[3]2)(CC3)(O)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(SCO){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(Cl)(H){2|C<3>}	S(N[3]C[3]2)(CC3)(O)	114.6390	0.000	1	114.6390	0.000	1	114.6390	0.000	1	116.2135	1.195	4	116.9700	4.428	15	116.9887	4.138	16
138	486	887	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:3:	4:3:1:1:	3:4:1:	C[3]-4:C[3]-4:S-3:	C[3]-4:N[3]-3:H-1:H-1:	N[3]-3:C-4:O-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SCO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	S(N[3]C[3]2)(CC3)(O)	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SCO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	S(N[3]C[3]2)(CC3)(O)	117.1690	0.000	1	117.1690	0.000	1	116.8510	0.202	2	116.2135	1.195	4	116.9700	4.428	15	116.9887	4.138	16
138	486	887	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:3:	4:3:1:1:	3:4:1:	C[3]-4:C[3]-4:S-3:	C[3]-4:N[3]-3:H-1:H-1:	N[3]-3:C-4:O-1:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SCO)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]S)(H)2	S(N[3]C[3]2)(CC3)(O)	N[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SCO){2|C<3>}	C[3](C[3]C[6a]N[3]C)(N[3]C[3]S)(H)2{2|C<3>}	S(N[3]C[3]2)(CC3)(O)	116.5330	0.000	1	116.5330	0.000	1	116.8510	0.202	2	116.2135	1.195	4	116.9700	4.428	15	116.9887	4.138	16
138	486	887	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:3:	4:3:3:1:	3:4:1:	C[3]-4:C[3]-4:S-3:	C[3]-4:C[6a]-3:N[3]-3:H-1:	N[3]-3:C-4:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(SCO)	C[3](C[3]N[3]ClC)(C[6a]C[6a]2)(N[3]C[3]S)(H)	S(N[3]C[3]2)(CC3)(O)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(SCO){2|C<3>}	C[3](C[3]N[3]ClC)(C[6a]C[6a]2)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	S(N[3]C[3]2)(CC3)(O)	117.4903	1.292	3	117.4903	1.671	3	117.4903	1.671	3	117.7962	1.132	6	116.9700	4.428	15	116.9887	4.138	16
138	486	887	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:3:	4:3:3:1:	3:4:1:	C[3]-4:C[3]-4:S-3:	C[3]-4:N[3]-3:C-3:Cl-1:	N[3]-3:C-4:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(SCO)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]O)(Cl)	S(N[3]C[3]2)(CC3)(O)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(SCO){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]O)(Cl){2|C<3>}	S(N[3]C[3]2)(CC3)(O)	118.1020	0.938	3	118.1020	0.879	3	118.1020	0.879	3	117.7962	1.132	6	116.9700	4.428	15	116.9887	4.138	16
138	486	887	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:3:	4:3:4:1:	3:4:1:	C[3]-4:C[3]-4:S-3:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:C-4:O-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SCO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHO)(H)	S(N[3]C[3]2)(CC3)(O)	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SCO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHO)(H)	S(N[3]C[3]2)(CC3)(O)	111.9090	0.000	1	111.9090	0.000	1	111.9090	0.000	1	113.1650	3.155	2	116.9700	4.428	15	116.9887	4.138	16
138	486	887	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:3:	4:3:4:1:	3:4:1:	C[3]-4:C[3]-4:S-3:	C[3]-4:N[3]-3:S-4:H-1:	N[3]-3:C-4:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(SCO)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(SC[6a]OO)(H)	S(N[3]C[3]2)(CC3)(O)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(SCO){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(SC[6a]OO)(H){2|C<3>}	S(N[3]C[3]2)(CC3)(O)	114.4210	0.000	1	114.4210	0.000	1	114.4210	0.000	1	113.1650	3.155	2	116.9700	4.428	15	116.9887	4.138	16
138	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	4:3:4:	3:3:4:1:	4:3:3:	C[3]-4:C[3]-3:C-4:	C[3]-3:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-3:	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	59.1845	0.000	1	59.1845	0.000	1	59.3253	0.039	3	59.3253	0.039	3	59.3253	0.039	3	59.3253	0.039	3
138	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	4:3:4:	3:3:4:1:	4:3:3:	C[3]-4:C[3]-3:C-4:	C[3]-3:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-3:	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHH)	59.5519	0.000	1	59.5519	0.000	1	59.3253	0.039	3	59.3253	0.039	3	59.3253	0.039	3	59.3253	0.039	3
138	486	902	3:SP2_SP2_SP3	N[3]	C[3]	C[3]	4:3:4:	3:3:4:1:	4:3:3:	C[3]-4:C[3]-3:C-4:	C[3]-3:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-3:	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	59.2394	0.000	1	59.2394	0.000	1	59.3253	0.039	3	59.3253	0.039	3	59.3253	0.039	3	59.3253	0.039	3
138	486	902	3:SP3_SP2_SP3	N[3,5]	C[3,5]	C[3]	4:3:3:	3:3:4:1:	4:3:3:	C[3,5]-4:C[3]-3:C[5]-3:	N[3,5]-3:C[3]-3:C[5]-4:H-1:	C[3,5]-4:N[3,5]-3:C-3:	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C)(C[5]O[5]O)	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]C)(C[5]O[5]CH)(H)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CHH)	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C)(C[5]O[5]O){1|C<4>,1|H<1>}	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]C)(C[5]O[5]CH)(H){1|O<1>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CHH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	57.6676	0.000	1	57.6676	0.000	1	57.6676	0.000	1	57.6676	0.000	1	57.6676	0.000	1	57.9494	0.427	8
138	486	902	3:SP3_SP2_SP3	N[3]	C[3]	C[3]	4:3:4:	3:3:1:1:	4:3:3:	C[3]-4:C[3]-3:S-4:	C[3]-3:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-3:	N[3](C[3]C[3]HH)(C[3]C[3]C)(SO3)	C[3](C[3]N[3]C)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCC)	N[3](C[3]C[3]HH)(C[3]C[3]C)(SO3)	C[3](C[3]N[3]C)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCC)	57.7377	0.215	6	57.7377	0.046	6	57.7377	0.046	6	57.7377	0.046	6	57.9897	0.483	7	57.9494	0.427	8
138	486	902	3:SP3_SP2_SP3	N[3]	C[3]	C[3]	4:3:4:	3:3:4:1:	4:3:3:	C[3]-4:C[3]-3:C-4:	C[3]-3:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-3:	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C[3](C[3]N[3]C)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	59.5014	0.000	1	59.5014	0.000	1	59.5014	0.000	1	59.5014	0.000	1	57.9897	0.483	7	57.9494	0.427	8
138	486	930	0:SP2_SP2_SP3	N[3]	C[3]	C	4:4:3:	3:4:3:1:	3:2:1:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:N[3]-3:H-1:	N[3]-3:O-2:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]C)(H)	C(N[3]C[3]2)(OC)(O)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C(N[3]C[3]2)(OC)(O)	123.7200	0.000	1	123.7200	0.000	1	122.4935	3.009	2	122.4935	3.009	2	123.2380	4.803	6	123.2380	4.803	6
138	486	930	0:SP2_SP2_SP3	N[3]	C[3]	C	4:4:3:	3:4:3:1:	3:2:1:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:N[3]-3:H-1:	N[3]-3:O-2:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	C(N[3]C[3]2)(OC)(O)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C(N[3]C[3]2)(OC)(O)	121.2670	0.000	1	121.2670	0.000	1	122.4935	3.009	2	122.4935	3.009	2	123.2380	4.803	6	123.2380	4.803	6
138	486	930	0:SP2_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:1:1:	3:2:4:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:H-1:H-1:	N[3]-3:N-2:C-4:	N[3](C[3]C[3]HH)2(CCN)	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	C(N[3]C[3]2)(NC[6a])(CF3)	N[3](C[3]C[3]HH)2(CCN)	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	C(N[3]C[3]2)(NC[6a])(CF3)	122.7015	0.030	2	122.7015	0.001	2	122.7015	0.001	2	122.7015	0.001	2	123.2380	4.803	6	123.2380	4.803	6
138	486	930	0:SP2_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:3:1:	3:2:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:C-3:H-1:	N[3]-3:O-2:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CNO)(H)	C(N[3]C[3]2)(OC)(O)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CNO)(H){2|C<3>}	C(N[3]C[3]2)(OC)(O)	121.6870	0.000	1	121.6870	0.000	1	121.6870	0.000	1	121.6870	0.000	1	123.2380	4.803	6	123.2380	4.803	6
138	486	930	0:SP2_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:3:4:	3:2:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:C-3:C-4:	N[3]-3:O-2:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CN[5]O)(CH3)	C(N[3]C[3]2)(OC)(O)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CN[5]O)(CH3){2|C<3>}	C(N[3]C[3]2)(OC)(O)	127.3510	0.000	1	127.3510	0.000	1	127.3510	0.000	1	127.3510	0.000	1	123.2380	4.803	6	123.2380	4.803	6
138	486	930	0:SP3_SP2_SP3	N[3]	C[3,5]	C	4:4:3:	3:4:3:3:	3:2:1:	C[3,5]-4:C[3]-4:C-3:	C[5,6a]-3:C[3]-4:C[5]-3:N[3]-3:	N[3]-3:O-2:O-1:	N[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]CH)(C[5]N[5]O)(N[3]C[3]C)	C(N[3]C[3,5]C[3])(OC)(O)	N[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO){1|N<3>,1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3]CH)(C[5]N[5]O)(N[3]C[3]C){1|C<4>,1|H<1>,2|C<3>}	C(N[3]C[3,5]C[3])(OC)(O)	121.5550	2.451	2	121.5550	6.007	2	121.5550	6.007	2	121.5550	6.007	2	122.1013	3.899	3	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3,5]	C	4:4:3:	4:4:3:3:	3:2:1:	C[3]-4:C[3,5]-4:C-3:	C[3]-4:C[5]-4:C[5]-3:N[3]-3:	N[3]-3:O-2:O-1:	N[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(COO)	C[3,5](C[3]C[6a]N[3]H)(C[5]N[5]HH)(C[5]C[5]C)(N[3]C[3]C)	C(N[3]C[3,5]C[3])(OC)(O)	N[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(COO){1|N<3>,2|H<1>,4|C<3>}	C[3,5](C[3]C[6a]N[3]H)(C[5]N[5]HH)(C[5]C[5]C)(N[3]C[3]C){1|C<4>,1|O<1>,2|C<3>}	C(N[3]C[3,5]C[3])(OC)(O)	123.1940	0.000	1	123.1940	0.000	1	123.1940	0.000	1	123.1940	0.000	1	122.1013	3.899	3	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	3:4:3:1:	3:3:1:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(O)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(N[3]C[3]2)(O)	121.4480	0.000	1	121.4480	0.000	1	121.4480	0.000	1	121.4480	0.000	1	121.5421	4.774	19	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	3:4:3:3:	3:4:1:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C[3]-4:N[3]-3:C-3:	N[3]-3:C-4:O-1:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCO)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(CHH)	C(N[3]C[3]2)(CC[6a]CH)(O)	N[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(CHH){2|C<3>,2|H<1>}	C(N[3]C[3]2)(CC[6a]CH)(O)	124.6320	0.000	1	124.6320	0.000	1	124.6320	0.000	1	124.6320	0.000	1	121.5421	4.774	19	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:1:1:	3:2:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:H-1:H-1:	N[3]-3:O-2:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)	C[3](C[3]N[3]CC)(N[3]C[3]C)(H)2	C(N[3]C[3]2)(OC)(O)	N[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)	C[3](C[3]N[3]CC)(N[3]C[3]C)(H)2	C(N[3]C[3]2)(OC)(O)	121.7880	0.000	1	121.7880	0.000	1	121.7880	0.000	1	121.7880	0.000	1	121.5421	4.774	19	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:1:1:	3:2:4:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:H-1:H-1:	N[3]-3:N-2:C-4:	N[3](C[3]C[3]HH)2(CCN)	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	C(N[3]C[3]2)(NC[6a])(CF3)	N[3](C[3]C[3]HH)2(CCN)	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	C(N[3]C[3]2)(NC[6a])(CF3)	123.1345	0.691	2	123.1345	0.477	2	123.1345	0.477	2	123.1345	0.477	2	121.5421	4.774	19	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:1:1:	3:3:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:H-1:H-1:	N[3]-3:N-3:O-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	C(N[3]C[3]2)(NCH)(O)	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	C(N[3]C[3]2)(NCH)(O)	119.1460	0.000	1	119.1460	0.000	1	119.1460	0.000	1	119.1460	0.000	1	121.5421	4.774	19	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:3:1:	3:2:1:	C[3,5]-4:C[3]-4:C-3:	C[3,5]-4:N[3]-3:C-3:H-1:	N[3]-3:O-2:O-1:	N[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]C)(COO)(H)	C(N[3]C[3,5]C[3])(OC)(O)	N[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]C)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C(N[3]C[3,5]C[3])(OC)(O)	121.6375	1.959	2	121.6375	3.839	2	121.6375	3.839	2	120.9730	3.244	3	121.5421	4.774	19	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:3:1:	3:2:1:	C[3]-4:C[3,5]-4:C-3:	C[3,5]-4:C[6a]-3:N[3]-3:H-1:	N[3]-3:O-2:O-1:	N[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(COO)	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]C)(H)	C(N[3]C[3,5]C[3])(OC)(O)	N[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(COO){1|N<3>,2|H<1>,4|C<3>}	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]C)(H){1|N<3>,4|C<3>,4|H<1>}	C(N[3]C[3,5]C[3])(OC)(O)	119.6440	0.000	1	119.6440	0.000	1	119.6440	0.000	1	120.9730	3.244	3	121.5421	4.774	19	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:3:1:	3:3:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[6a]-3:N[3]-3:H-1:	N[3]-3:C-3:H-1:	N[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCH)	C[3](C[3]C[6a]2N[3])(C[6a]C[6a]2)(N[3]C[3]C)(H)	C(N[3]C[3]2)(CC[6a]2)(H)	N[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCH){6|C<3>}	C[3](C[3]C[6a]2N[3])(C[6a]C[6a]2)(N[3]C[3]C)(H){2|H<1>,6|C<3>}	C(N[3]C[3]2)(CC[6a]2)(H)	121.2480	0.000	1	121.2480	0.000	1	121.2480	0.000	1	122.9635	5.886	2	121.5421	4.774	19	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:3:1:	3:3:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:N[3]-3:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCH)(H)	C(C[6a]C[6a]2)(N[3]C[3]2)(O)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCH)(H){2|C<3>}	C(C[6a]C[6a]2)(N[3]C[3]2)(O)	124.6790	0.000	1	124.6790	0.000	1	124.6790	0.000	1	122.9635	5.886	2	121.5421	4.774	19	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:3:1:	3:4:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:C-3:H-1:	N[3]-3:C-4:O-1:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCO)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(CHO)(H)	C(N[3]C[3]2)(CC[6a]CH)(O)	N[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCO){2|C<3>}	C[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(CHO)(H){2|C<3>}	C(N[3]C[3]2)(CC[6a]CH)(O)	123.1670	0.000	1	123.1670	0.000	1	123.1670	0.000	1	123.1670	0.000	1	121.5421	4.774	19	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:3:3:	3:2:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:C-3:C-3:	N[3]-3:O-2:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	C(N[3]C[3]2)(OC)(O)	N[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	C(N[3]C[3]2)(OC)(O)	122.2400	0.000	1	122.2400	0.000	1	122.2400	0.000	1	122.2400	0.000	1	121.5421	4.774	19	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:3:3:	3:3:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:C[6a]-3:C[6a]-3:N[3]-3:	N[3]-3:C-3:H-1:	N[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCH)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)2(N[3]C[3]C)	C(N[3]C[3]2)(CC[6a]2)(H)	N[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCH){6|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)2(N[3]C[3]C){4|H<1>,6|C<3>}	C(N[3]C[3]2)(CC[6a]2)(H)	118.9340	0.000	1	118.9340	0.000	1	118.9340	0.000	1	118.9340	0.000	1	121.5421	4.774	19	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:4:1:	3:2:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:O-2:O-1:	N[3](C[3]C[3]CH)2(COO)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCHO)(H)	C(N[3]C[3]2)(OC)(O)	N[3](C[3]C[3]CH)2(COO)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCHO)(H)	C(N[3]C[3]2)(OC)(O)	122.5970	0.000	1	122.5970	0.000	1	120.9905	9.779	4	120.9905	9.779	4	121.5421	4.774	19	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:4:1:	3:2:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:O-2:O-1:	N[3](C[3]C[3]CH)2(COO)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	C(N[3]C[3]2)(OC)(O)	N[3](C[3]C[3]CH)2(COO)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	C(N[3]C[3]2)(OC)(O)	116.3720	0.000	1	116.3720	0.000	1	120.9905	9.779	4	120.9905	9.779	4	121.5421	4.774	19	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:4:1:	3:2:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:O-2:O-1:	N[3](C[3]C[3]CH)2(COO)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	C(N[3]C[3]2)(OC)(O)	N[3](C[3]C[3]CH)2(COO)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	C(N[3]C[3]2)(OC)(O)	121.8300	0.000	1	121.8300	0.000	1	120.9905	9.779	4	120.9905	9.779	4	121.5421	4.774	19	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:4:1:	3:2:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:O-2:O-1:	N[3](C[3]C[3]CH)2(COO)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHOP)(H)	C(N[3]C[3]2)(OC)(O)	N[3](C[3]C[3]CH)2(COO)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHOP)(H)	C(N[3]C[3]2)(OC)(O)	123.1630	0.000	1	123.1630	0.000	1	120.9905	9.779	4	120.9905	9.779	4	121.5421	4.774	19	121.6184	4.502	22
138	486	930	0:SP3_SP2_SP3	N[3]	C[3]	C	4:4:3:	4:3:4:1:	3:3:1:	C[3]-4:C[3]-4:C-3:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:N-3:O-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCCH)(H)	C(N[3]C[3]2)(NCH)(O)	N[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCCH)(H)	C(N[3]C[3]2)(NCH)(O)	118.8680	0.000	1	118.8680	0.000	1	118.8680	0.000	1	118.8680	0.000	1	121.5421	4.774	19	121.6184	4.502	22
138	486	951	0:SP2_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	4:3:3:1:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:N[3]-3:H-1:	N[3]-3:	N[3](C[3]C[6a]C[3]H)2(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H)	H(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)2(H){4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H){2|H<1>,4|C<3>}	H(N[3]C[3]2)	149.1605	0.019	2	149.1605	0.000	2	149.1605	0.000	2	149.1605	0.000	2	149.1605	0.000	2	149.1605	0.000	2
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,5]	H	4:4:1:	4:3:3:2:	3:	C[3,5]-4:C[3,5]-4:H-1:	C[3,5]-4:C[6a]-3:N[3]-3:O[5]-2:	N[3]-3:	N[3](C[3,5]C[3,5]C[6a]O[5])(C[3,5]C[3,5]C[5]C)(H)	C[3,5](C[3,5]C[5]N[3]C)(C[6a]C[6a]2)(N[3]C[3,5]H)(O[5]C[5])	H(N[3]C[3,5]2)	N[3](C[3,5]C[3,5]C[6a]O[5])(C[3,5]C[3,5]C[5]C)(H){2|H<1>,3|C<3>}	C[3,5](C[3,5]C[5]N[3]C)(C[6a]C[6a]2)(N[3]C[3,5]H)(O[5]C[5]){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	H(N[3]C[3,5]2)	112.4050	0.000	1	112.4050	0.000	1	112.4050	0.000	1	112.4050	0.000	1	112.7065	2.652	4	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,5]	H	4:4:1:	4:3:3:3:	3:	C[3,5]-4:C[3,5]-4:H-1:	C[3,5]-4:N[5]-3:C[6a]-3:N[3]-3:	N[3]-3:	N[3](C[3,5]C[3,5]C[6a]N[5])(C[3,5]C[5,6a]C[3,5]C)(H)	C[3,5](C[3,5]C[5,6a]N[3]C)(N[5]C[5,6a]S)(C[6a]C[6a]2)(N[3]C[3,5]H)	H(N[3]C[3,5]2)	N[3](C[3,5]C[3,5]C[6a]N[5])(C[3,5]C[5,6a]C[3,5]C)(H){1|S<4>,4|C<3>}	C[3,5](C[3,5]C[5,6a]N[3]C)(N[5]C[5,6a]S)(C[6a]C[6a]2)(N[3]C[3,5]H){2|H<1>,4|C<3>}	H(N[3]C[3,5]2)	114.8590	0.000	1	114.8590	0.000	1	114.8590	0.000	1	114.8590	0.000	1	112.7065	2.652	4	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,5]	H	4:4:1:	4:3:3:4:	3:	C[3,5]-4:C[3,5]-4:H-1:	C[3,5]-4:C[5,6a]-3:N[3]-3:C-4:	N[3]-3:	N[3](C[3,5]C[3,5]C[6a]N[5])(C[3,5]C[5,6a]C[3,5]C)(H)	C[3,5](C[3,5]C[6a]N[3]N[5])(C[5,6a]C[5,6a]C[6a])(N[3]C[3,5]H)(CC3)	H(N[3]C[3,5]2)	N[3](C[3,5]C[3,5]C[6a]N[5])(C[3,5]C[5,6a]C[3,5]C)(H){1|S<4>,4|C<3>}	C[3,5](C[3,5]C[6a]N[3]N[5])(C[5,6a]C[5,6a]C[6a])(N[3]C[3,5]H)(CC3){1|H<1>,1|S<4>,4|C<3>}	H(N[3]C[3,5]2)	110.9100	0.000	1	110.9100	0.000	1	110.9100	0.000	1	110.9100	0.000	1	112.7065	2.652	4	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,5]	H	4:4:1:	4:3:4:3:	3:	C[3,5]-4:C[3,5]-4:H-1:	C[3,5]-4:N[3]-3:C[5]-4:C-3:	N[3]-3:	N[3](C[3,5]C[3,5]C[6a]O[5])(C[3,5]C[3,5]C[5]C)(H)	C[3,5](C[3,5]C[6a]N[3]O[5])(N[3]C[3,5]H)(C[5]C[5]HH)(COO)	H(N[3]C[3,5]2)	N[3](C[3,5]C[3,5]C[6a]O[5])(C[3,5]C[3,5]C[5]C)(H){2|H<1>,3|C<3>}	C[3,5](C[3,5]C[6a]N[3]O[5])(N[3]C[3,5]H)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>}	H(N[3]C[3,5]2)	112.6520	0.000	1	112.6520	0.000	1	112.6520	0.000	1	112.6520	0.000	1	112.7065	2.652	4	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,6]	H	4:4:1:	4:3:2:1:	3:	C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:N[3]-3:O[6]-2:H-1:	N[3]-3:	N[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]O[6]H)(H)	C[3,6](C[3,6]C[6a]C[6]N[3])(N[3]C[3,6]H)(O[6]C[6,6a])(H)	H(N[3]C[3,6]2)	N[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]O[6]H)(H){1|O<1>,4|C<3>}	C[3,6](C[3,6]C[6a]C[6]N[3])(N[3]C[3,6]H)(O[6]C[6,6a])(H){1|O<1>,4|C<3>}	H(N[3]C[3,6]2)	149.0120	0.000	1	149.0120	0.000	1	149.0120	0.000	1	149.0120	0.000	1	116.8797	264.248	22	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,6]	H	4:4:1:	4:3:2:2:	3:	C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:N[3]-3:O[6]-2:O-2:	N[3]-3:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6])(OC)	H(N[3]C[3,6]2)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H){1|H<1>,3|C<3>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6])(OC){1|C<4>,1|H<1>,2|C<3>}	H(N[3]C[3,6]2)	113.4070	0.000	1	110.8565	13.010	2	110.7724	4.491	5	110.7724	4.491	5	116.8797	264.248	22	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,6]	H	4:4:1:	4:3:2:2:	3:	C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:N[3]-3:O[6]-2:O-2:	N[3]-3:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6])(OC)	H(N[3]C[3,6]2)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H){1|H<1>,3|C<3>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6])(OC){1|H<1>,3|C<3>}	H(N[3]C[3,6]2)	108.3060	0.000	1	110.8565	13.010	2	110.7724	4.491	5	110.7724	4.491	5	116.8797	264.248	22	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,6]	H	4:4:1:	4:3:2:2:	3:	C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:N[3]-3:O[6]-2:O-2:	N[3]-3:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6a])(OC)	H(N[3]C[3,6]2)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6a])(OC){1|C<4>,1|H<1>,2|C<3>}	H(N[3]C[3,6]2)	109.9460	0.000	1	110.7163	2.466	3	110.7724	4.491	5	110.7724	4.491	5	116.8797	264.248	22	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,6]	H	4:4:1:	4:3:2:2:	3:	C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:N[3]-3:O[6]-2:O-2:	N[3]-3:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6a])(OC)	H(N[3]C[3,6]2)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H){1|H<1>,3|C<3>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]H)(O[6]C[6,6a])(OC){1|H<1>,3|C<3>}	H(N[3]C[3,6]2)	111.1015	2.010	2	110.7163	2.466	3	110.7724	4.491	5	110.7724	4.491	5	116.8797	264.248	22	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,6]	H	4:4:1:	4:3:3:3:	3:	C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:C[6]-3:C[6a]-3:N[3]-3:	N[3]-3:	N[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]O[6]H)(H)	C[3,6](C[3,6]N[3]O[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2)(N[3]C[3,6]H)	H(N[3]C[3,6]2)	N[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]O[6]H)(H){1|O<1>,4|C<3>}	C[3,6](C[3,6]N[3]O[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2)(N[3]C[3,6]H){2|H<1>,4|C<3>}	H(N[3]C[3,6]2)	148.9790	0.000	1	148.9790	0.000	1	148.9790	0.000	1	148.9790	0.000	1	116.8797	264.248	22	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,6]	H	4:4:1:	4:3:4:4:	3:	C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	N[3]-3:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]H)(C[6]C[6]HH)(CH3)	H(N[3]C[3,6]2)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H){3|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]H)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	H(N[3]C[3,6]2)	151.3040	0.000	1	151.3040	0.000	1	151.3040	0.000	1	151.3040	0.000	1	116.8797	264.248	22	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,6]	H	4:4:1:	4:4:3:1:	3:	C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	N[3]-3:	N[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(H)	C[3,6](C[3,6]C[5,6]N[3]H)(C[6]C[5,6]FH)(N[3]C[3,6]H)(H)	H(N[3]C[3,6]2)	N[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(H){1|C<4>,1|F<1>,2|H<1>,2|O<2>}	C[3,6](C[3,6]C[5,6]N[3]H)(C[6]C[5,6]FH)(N[3]C[3,6]H)(H){1|C<4>,2|H<1>,2|O<2>}	H(N[3]C[3,6]2)	107.6362	1.044	4	107.6362	1.089	4	116.3740	382.558	5	112.0808	217.664	9	116.8797	264.248	22	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,6]	H	4:4:1:	4:4:3:1:	3:	C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	N[3]-3:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]CH)(N[3]C[3,6]H)(H)	H(N[3]C[3,6]2)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H){3|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]CH)(N[3]C[3,6]H)(H){2|H<1>,3|C<4>}	H(N[3]C[3,6]2)	151.3250	0.000	1	151.3250	0.000	1	116.3740	382.558	5	112.0808	217.664	9	116.8797	264.248	22	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,6]	H	4:4:1:	4:4:3:1:	3:	C[3,6]-4:C[3,6]-4:H-1:	C[5,6]-4:C[3,6]-4:N[3]-3:H-1:	N[3]-3:	N[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(H)	C[3,6](C[5,6]O[5,6]O[5]H)(C[3,6]C[6]N[3]H)(N[3]C[3,6]H)(H)	H(N[3]C[3,6]2)	N[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(H){1|C<4>,1|F<1>,2|H<1>,2|O<2>}	C[3,6](C[5,6]O[5,6]O[5]H)(C[3,6]C[6]N[3]H)(N[3]C[3,6]H)(H){1|F<1>,1|H<1>,2|C<4>}	H(N[3]C[3,6]2)	106.7142	1.114	4	106.7142	1.241	4	106.7142	1.241	4	112.0808	217.664	9	116.8797	264.248	22	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,6]	H	4:4:1:	4:4:3:2:	3:	C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:C[6]-4:N[3]-3:C-2:	N[3]-3:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H)	C[3,6](C[3,6]N[3]O[6]O)(C[6]C[6,6a]CH)(N[3]C[3,6]H)(CN)	H(N[3]C[3,6]2)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[3,6](C[3,6]N[3]O[6]O)(C[6]C[6,6a]CH)(N[3]C[3,6]H)(CN){2|C<3>}	H(N[3]C[3,6]2)	110.5240	0.000	1	110.5240	0.000	1	110.5240	0.000	1	111.7780	7.912	4	116.8797	264.248	22	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,6]	H	4:4:1:	4:4:3:2:	3:	C[3,6]-4:C[3,6]-4:H-1:	C[6]-4:C[3,6]-4:N[3]-3:C-2:	N[3]-3:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(CN)	H(N[3]C[3,6]2)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H){1|H<1>,3|C<3>}	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(CN){4|C<3>}	H(N[3]C[3,6]2)	115.9310	0.000	1	115.9310	0.000	1	112.1960	10.820	3	111.7780	7.912	4	116.8797	264.248	22	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,6]	H	4:4:1:	4:4:3:2:	3:	C[3,6]-4:C[3,6]-4:H-1:	C[6]-4:C[3,6]-4:N[3]-3:C-2:	N[3]-3:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H)	C[3,6](C[6]C[6,6a]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(CN)	H(N[3]C[3,6]2)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H){1|H<1>,3|C<3>}	C[3,6](C[6]C[6,6a]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(CN){4|C<3>}	H(N[3]C[3,6]2)	110.3285	0.845	2	110.3285	0.714	2	112.1960	10.820	3	111.7780	7.912	4	116.8797	264.248	22	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3,6]	H	4:4:1:	4:4:3:3:	3:	C[3,6]-4:C[3,6]-4:H-1:	C[6]-4:C[3,6]-4:N[3]-3:C-3:	N[3]-3:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(COO)	H(N[3]C[3,6]2)	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]O)(H){1|H<1>,3|C<3>}	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(COO){4|C<3>}	H(N[3]C[3,6]2)	112.3580	0.000	1	112.3580	0.000	1	112.3580	0.000	1	112.3580	0.000	1	116.8797	264.248	22	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:3:1:	3:3:3:4:	3:	C[3]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:N[3]-3:C-4:	N[3]-3:	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(H)	C[3](C[6a]C[6a]2)(N[3]N[3]C)(N[3]N[3]H)(CF3)	H(N[3]C[3]N[3])	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(H){2|C<3>}	C[3](C[6a]C[6a]2)(N[3]N[3]C)(N[3]N[3]H)(CF3){2|C<3>,2|H<1>}	H(N[3]C[3]N[3])	110.4550	0.000	1	110.4550	0.000	1	110.4550	0.000	1	110.1895	2.017	4	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:3:1:	3:3:3:4:	3:	C[3]-4:N[3]-3:H-1:	N[3]-3:C[6a]-3:N[3]-3:C-4:	N[3]-3:	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[4])(H)	C[3](N[3]C[4]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3)	H(N[3]C[3]N[3])	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[4])(H){2|C<3>,3|C<4>}	C[3](N[3]C[4]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3){2|C<3>,2|H<1>,3|C<4>}	H(N[3]C[3]N[3])	110.5745	2.147	2	110.5745	4.612	2	110.1010	2.978	3	110.1895	2.017	4	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:3:1:	3:3:3:4:	3:	C[3]-4:N[3]-3:H-1:	N[3]-3:C[6a]-3:N[3]-3:C-4:	N[3]-3:	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[6])(H)	C[3](N[3]C[6]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3)	H(N[3]C[3]N[3])	N[3](C[3]C[6a]N[3]C)(N[3]C[3]C[6])(H){1|H<1>,2|C<3>,2|C<4>}	C[3](N[3]C[6]N[3])(C[6a]C[6a]2)(N[3]N[3]H)(CF3){2|C<3>,2|C<4>,3|H<1>}	H(N[3]C[3]N[3])	109.1540	0.000	1	109.1540	0.000	1	110.1010	2.978	3	110.1895	2.017	4	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	3:4:3:1:	3:	C[3]-4:C[3]-4:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	N[3]-3:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]H)(H)	H(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]H)(H){2|C<3>,2|H<1>}	H(N[3]C[3]2)	110.3727	2.597	4	110.3727	6.744	4	109.6587	5.276	6	109.6587	5.276	6	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	3:4:3:1:	3:	C[3]-4:C[3]-4:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	N[3]-3:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]H)(H)	H(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]H)(H){2|C<3>,2|H<1>}	H(N[3]C[3]2)	108.2305	0.176	2	108.2305	0.031	2	109.6587	5.276	6	109.6587	5.276	6	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	4:3:1:1:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	N[3]-3:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(H)2	H(N[3]C[3]2)	N[3](C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(H)2	H(N[3]C[3]2)	107.7340	0.113	2	107.7340	0.013	2	107.7340	0.013	2	107.7340	0.013	2	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	4:3:3:1:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:N[3]-3:H-1:	N[3]-3:	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]H)(H)	H(N[3]C[3]2)	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H){4|C<3>}	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]H)(H){2|H<1>,4|C<3>}	H(N[3]C[3]2)	107.3950	0.479	2	107.3950	0.230	2	109.4060	12.247	3	111.4117	24.257	4	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	4:3:3:1:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:N[3]-3:H-1:	N[3]-3:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(H)	C[3](C[3]C[5]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H)	H(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[3](C[3]C[5]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H){1|N<3>,1|O<2>,2|C<3>,3|H<1>}	H(N[3]C[3]2)	113.4280	0.000	1	113.4280	0.000	1	109.4060	12.247	3	111.4117	24.257	4	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	4:3:3:1:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:N[3]-3:C-3:H-1:	N[3]-3:	N[3](C[3]C[3]CH)2(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(COO)(H)	H(N[3]C[3]2)	N[3](C[3]C[3]CH)2(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(COO)(H)	H(N[3]C[3]2)	117.4290	0.000	1	117.4290	0.000	1	117.4290	0.000	1	111.4117	24.257	4	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	4:3:3:3:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:N[3]-3:C-3:C-3:	N[3]-3:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(COO)2	H(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(COO)2{2|C<3>}	H(N[3]C[3]2)	108.2495	0.941	4	108.2495	0.885	4	108.2495	0.885	4	108.2495	0.885	4	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	4:3:3:4:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:N[3]-3:C-4:	N[3]-3:	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(CC3)	H(N[3]C[3]2)	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H){4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(CC3){1|H<1>,1|N<3>,4|C<3>}	H(N[3]C[3]2)	108.6940	1.605	2	108.6940	2.576	2	108.6940	2.576	2	108.6940	2.576	2	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	4:3:4:1:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]N[3]CC)(N[3]C[3]H)(CCHH)(H)	H(N[3]C[3]2)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]N[3]CC)(N[3]C[3]H)(CCHH)(H)	H(N[3]C[3]2)	107.6810	2.930	2	107.6810	8.586	2	108.6826	11.693	7	108.6826	11.693	7	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	4:3:4:1:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CC[6a]2O)(H)	H(N[3]C[3]2)	N[3](C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CC[6a]2O)(H)	H(N[3]C[3]2)	108.4090	0.000	1	108.4090	0.000	1	108.6826	11.693	7	108.6826	11.693	7	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	4:3:4:1:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CN[6]CH)(H)	H(N[3]C[3]2)	N[3](C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CN[6]CH)(H)	H(N[3]C[3]2)	107.7250	0.000	1	107.7250	0.000	1	108.6826	11.693	7	108.6826	11.693	7	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	4:3:4:1:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:	N[3](C[3]C[3]CH)2(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(H)	H(N[3]C[3]2)	N[3](C[3]C[3]CH)2(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(H)	H(N[3]C[3]2)	115.2730	0.000	1	115.2730	0.000	1	108.6826	11.693	7	108.6826	11.693	7	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	4:3:4:1:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CC[6a]HO)(H)	H(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CC[6a]HO)(H){2|C<3>}	H(N[3]C[3]2)	109.1850	0.000	1	109.1850	0.000	1	108.6826	11.693	7	108.6826	11.693	7	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	4:3:4:1:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CHHO)(H)	H(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CHHO)(H){2|C<3>}	H(N[3]C[3]2)	104.8240	0.000	1	104.8240	0.000	1	108.6826	11.693	7	108.6826	11.693	7	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	4:3:4:4:	3:	C[3]-4:C[3]-4:H-1:	C[3]-4:N[3]-3:C-4:C-4:	N[3]-3:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(CH3)	H(N[3]C[3]2)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(CH3)	H(N[3]C[3]2)	108.7200	5.616	2	108.7200	31.538	2	108.7200	31.538	2	108.7200	31.538	2	109.2146	8.234	32	112.3629	115.420	58
138	486	951	0:SP3_SP-NON_SP3	N[3]	C[3]	H	4:4:1:	4:4:3:1:	3:	C[3]-4:C[3]-4:H-1:	C[5]-4:C[3]-4:N[3]-3:H-1:	N[3]-3:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(H)	C[3](C[5]N[3,5]O[5]H)(C[3]C[6a]N[3]H)(N[3]C[3]H)(H)	H(N[3]C[3]2)	N[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[3](C[5]N[3,5]O[5]H)(C[3]C[6a]N[3]H)(N[3]C[3]H)(H){2|C<3>,3|C<4>}	H(N[3]C[3]2)	106.4390	0.000	1	106.4390	0.000	1	106.4390	0.000	1	106.4390	0.000	1	109.2146	8.234	32	112.3629	115.420	58
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3,5,6]-4:C[3,5,6]-4:S-4:	C[3,5,6]-4:C[5,5,6]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO)	C[3,5,6](C[3,5,6]C[5,5,6]N[3]H)(C[5,5,6]C[5,5]C[5,6]H)(N[3]C[3,5,6]S)(H)	S(C[6a]C[6a]N[6a])(N[3]C[3,5,6]2)(O)2	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO){2|H<1>,3|C<4>}	C[3,5,6](C[3,5,6]C[5,5,6]N[3]H)(C[5,5,6]C[5,5]C[5,6]H)(N[3]C[3,5,6]S)(H){1|C<4>,5|H<1>}	S(C[6a]C[6a]N[6a])(N[3]C[3,5,6]2)(O)2	115.7100	2.448	2	115.7100	5.993	2	115.7100	5.993	2	114.8695	2.731	6	114.8695	2.731	6	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3,5,6]-4:C[3,5,6]-4:S-4:	C[5,5,6]-4:C[3,5,6]-4:N[3]-3:H-1:	N[3]-3:C[6a]-3:O-1:O-1:	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO)	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H)	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO){2|H<1>,3|C<4>}	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H){1|C<3>,1|C<4>,4|H<1>}	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	114.6635	2.290	2	114.6635	5.246	2	114.4493	1.847	4	114.8695	2.731	6	114.8695	2.731	6	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3,5,6]-4:C[3,5,6]-4:S-4:	C[5,5,6]-4:C[3,5,6]-4:N[3]-3:H-1:	N[3]-3:C[6a]-3:O-1:O-1:	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H)	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	N[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H){1|H<1>,2|C<3>}	S(N[3]C[3,5,6]2)(C[6a]C[6a]2)(O)2	114.2350	0.337	2	114.2350	0.113	2	114.4493	1.847	4	114.8695	2.731	6	114.8695	2.731	6	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3,5]-4:C[3,5]-4:S-4:	C[3,5]-4:N[3]-3:C[5]-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,5]C[3,5]C[5]H)2(SC[6a]OO)	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]S)(C[5]O[5]HH)(H)	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	N[3](C[3,5]C[3,5]C[5]H)2(SC[6a]OO){1|O<2>,4|H<1>}	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]S)(C[5]O[5]HH)(H){2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	115.2590	0.832	2	115.2590	0.691	2	115.2590	0.691	2	115.2590	0.691	2	117.0229	4.114	9	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,5]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3,5]-4:C[3,5]-4:S-4:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,5]C[3,5]C[5]H)2(SC[6a]OO)	C[3,5](C[3,5]C[5]N[3]H)(C[5]Si[5]HH)(N[3]C[3,5]S)(H)	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	N[3](C[3,5]C[3,5]C[5]H)2(SC[6a]OO){1|Si<4>,4|H<1>}	C[3,5](C[3,5]C[5]N[3]H)(C[5]Si[5]HH)(N[3]C[3,5]S)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,5]2)(O)2	117.4072	2.173	6	117.4072	4.723	6	117.4072	4.723	6	117.4072	4.723	6	117.0229	4.114	9	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,5]	S	4:4:4:	4:4:4:3:	3:3:1:1:	C[3,5]-4:C[3]-4:S-4:	C[5]-4:C[3]-4:C[5]-4:N[3]-3:	N[3]-3:C[6a]-3:O-1:O-1:	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(SC[6a]OO)	C[3,5](C[5]C[6a]C[5]H)(C[3]N[3]HH)(C[5]N[5]HH)(N[3]C[3]S)	S(N[3]C[3,5]C[3])(C[6a]C[6a]2)(O)2	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[3,5](C[5]C[6a]C[5]H)(C[3]N[3]HH)(C[5]N[5]HH)(N[3]C[3]S){1|H<1>,2|C<3>,2|C<4>}	S(N[3]C[3,5]C[3])(C[6a]C[6a]2)(O)2	118.2450	0.000	1	118.2450	0.000	1	118.2450	0.000	1	118.2450	0.000	1	117.0229	4.114	9	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6,6]	S	4:4:4:	4:3:4:4:	3:3:1:1:	C[3,6,6]-4:C[3,6,6]-4:S-4:	C[3,6,6]-4:N[3]-3:C[6]-4:C[6]-4:	N[3]-3:C[6a]-3:O-1:O-1:	N[3](C[3,6,6]C[3,6,6]C[6]2)2(SC[6a]OO)	C[3,6,6](C[3,6,6]C[6]2N[3])(N[3]C[3,6,6]S)(C[6]C[3,6]HH)(C[6]C[6]HH)	S(N[3]C[3,6,6]2)(C[6a]C[6a]2)(O)2	N[3](C[3,6,6]C[3,6,6]C[6]2)2(SC[6a]OO){4|C<4>,8|H<1>}	C[3,6,6](C[3,6,6]C[6]2N[3])(N[3]C[3,6,6]S)(C[6]C[3,6]HH)(C[6]C[6]HH){1|O<2>,2|C<4>,7|H<1>}	S(N[3]C[3,6,6]2)(C[6a]C[6a]2)(O)2	130.0280	0.389	2	130.0280	0.151	2	130.0280	0.151	2	130.0280	0.151	2	130.0280	0.151	2	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[6,6a]-3:C[3,6]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|C<2>,1|H<1>,1|N<3>,2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	115.4120	0.000	1	116.1185	2.537	4	116.1185	2.537	4	116.1185	2.537	4	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[6,6a]-3:C[3,6]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H){1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	114.2730	0.000	1	116.1185	2.537	4	116.1185	2.537	4	116.1185	2.537	4	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[6,6a]-3:C[3,6]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H){1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	117.3945	0.670	2	116.1185	2.537	4	116.1185	2.537	4	116.1185	2.537	4	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]CH)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){3|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]CH)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	117.9020	0.000	1	117.9020	0.000	1	117.2407	4.698	12	117.2407	4.698	12	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]CO)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]CO)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	119.5350	0.000	1	119.5350	0.000	1	117.2407	4.698	12	117.2407	4.698	12	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){2|C<3>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	119.3370	1.105	2	119.4573	0.653	3	117.2407	4.698	12	117.2407	4.698	12	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){2|C<3>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]HH)(H){1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	119.6980	0.000	1	119.4573	0.653	3	117.2407	4.698	12	117.2407	4.698	12	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	116.7010	1.270	2	117.0712	0.739	4	117.2407	4.698	12	117.2407	4.698	12	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	117.4415	0.234	2	117.0712	0.739	4	117.2407	4.698	12	117.2407	4.698	12	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6,6a]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	114.5850	0.645	2	114.5850	0.416	2	117.2407	4.698	12	117.2407	4.698	12	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6,6a]N[3]H)(N[3]C[3,6]S)(C[6]N[6]CH)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|C<2>,1|H<1>,1|N<3>,2|C<3>}	C[3,6](C[3,6]C[6,6a]N[3]H)(N[3]C[3,6]S)(C[6]N[6]CH)(H){3|C<3>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	113.6240	0.000	1	113.6240	0.000	1	117.2407	4.698	12	117.2407	4.698	12	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:3:4:4:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CCHH)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CCHH){1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	121.4360	0.000	1	121.4360	0.000	1	121.9866	0.305	5	121.9866	0.305	5	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:3:4:4:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CH3)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){2|C<3>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CH3){1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	122.0017	0.575	3	122.0017	0.330	3	121.9866	0.305	5	121.9866	0.305	5	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:3:4:4:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CHHO)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){3|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CHHO){2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	122.4920	0.000	1	122.4920	0.000	1	121.9866	0.305	5	121.9866	0.305	5	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	119.1070	0.773	3	119.5494	0.935	5	118.1041	5.272	20	118.1041	5.272	20	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	120.2130	1.038	2	119.5494	0.935	5	118.1041	5.272	20	118.1041	5.272	20	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,5,6]HH)(N[3]C[3,6]S)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,5,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	121.1390	0.297	2	121.1390	0.088	2	118.1041	5.272	20	118.1041	5.272	20	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6,6]HH)(N[3]C[3,6]S)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	116.5775	0.821	2	116.5775	0.674	2	118.1041	5.272	20	118.1041	5.272	20	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	117.2187	2.496	3	117.4125	6.562	8	118.1041	5.272	20	118.1041	5.272	20	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	117.5288	2.885	5	117.4125	6.562	8	118.1041	5.272	20	118.1041	5.272	20	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[6,6]HH)(N[3]C[3,6]S)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[6,6]HH)(N[3]C[3,6]S)(H){2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	115.2590	0.000	1	116.7785	4.618	2	118.1041	5.272	20	118.1041	5.272	20	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[6,6]HH)(N[3]C[3,6]S)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]H)2(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[6,6]HH)(N[3]C[3,6]S)(H){2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	118.2980	0.000	1	116.7785	4.618	2	118.1041	5.272	20	118.1041	5.272	20	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6,6a]N[3]H)(C[6]C[6a]C[6]H)(N[3]C[3,6]S)(H)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[3,6](C[3,6]C[6,6a]N[3]H)(C[6]C[6a]C[6]H)(N[3]C[3,6]S)(H){1|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	116.0450	0.000	1	116.0450	0.000	1	118.1041	5.272	20	118.1041	5.272	20	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:4:3:4:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:C-4:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3){1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	121.9802	0.294	4	122.2320	0.382	5	122.2320	0.382	5	122.2320	0.382	5	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3,6]	S	4:4:4:	4:4:3:4:	3:3:1:1:	C[3,6]-4:C[3,6]-4:S-4:	C[3,6]-4:C[6]-4:N[3]-3:C-4:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3)	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	N[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(SC[6a]OO){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3){1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3,6]2)(O)2	123.2390	0.000	1	122.2320	0.382	5	122.2320	0.382	5	122.2320	0.382	5	118.5769	7.493	46	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:3:4:	3:3:1:1:	3:2:1:1:	C[3]-4:C[3]-3:S-4:	C[3]-3:N[3]-3:H-1:H-1:	N[3]-3:O-2:O-1:O-1:	N[3](C[3]C[3]HH)(C[3]C[3]C)(SO3)	C[3](C[3]N[3]C)(N[3]C[3]S)(H)2	S(N[3]C[3]2)(OC)(O)2	N[3](C[3]C[3]HH)(C[3]C[3]C)(SO3)	C[3](C[3]N[3]C)(N[3]C[3]S)(H)2	S(N[3]C[3]2)(OC)(O)2	117.9622	0.798	6	117.9622	0.637	6	117.9622	0.637	6	117.9622	0.637	6	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	3:4:3:1:	3:2:1:1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	N[3]-3:O-2:O-1:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SO3)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(H)	S(N[3]C[3]2)(OC)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SO3){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	S(N[3]C[3]2)(OC)(O)2	116.5760	0.000	1	116.5760	0.000	1	116.5760	0.000	1	116.5760	0.000	1	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[5a]-3:C[3]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[5a]C[3]H)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[5a]C[5a,6a]C[5a])(C[3]N[3]CH)(N[3]C[3]S)(H)	S(C[6a]C[6a]N[6a])(N[3]C[3]2)(O)2	N[3](C[3]C[5a]C[3]H)(C[3]C[3]CH)(SC[6a]OO){2|C<3>}	C[3](C[5a]C[5a,6a]C[5a])(C[3]N[3]CH)(N[3]C[3]S)(H){1|N<3>,3|C<3>}	S(C[6a]C[6a]N[6a])(N[3]C[3]2)(O)2	115.6620	0.000	1	115.6620	0.000	1	115.6620	0.000	1	116.0439	8.669	15	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]S)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	121.2460	0.000	1	121.2460	0.000	1	116.0712	9.323	14	116.0439	8.669	15	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	118.6178	2.729	4	118.6178	7.446	4	116.0712	9.323	14	116.0439	8.669	15	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	114.3644	1.578	9	114.3644	2.491	9	116.0712	9.323	14	116.0439	8.669	15	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	3:4:3:1:	3:4:1:1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	N[3]-3:C-4:O-1:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SCOO)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(H)	S(N[3]C[3]2)(CCHH)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SCOO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	S(N[3]C[3]2)(CCHH)(O)2	115.2545	0.551	2	115.2545	0.303	2	115.2545	0.303	2	115.2545	0.303	2	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	3:4:3:4:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[6a]-3:C[3]-4:N[3]-3:C-4:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(CH3)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SC[6a]OO){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(CH3){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	119.4260	0.000	1	119.4260	0.000	1	119.4260	0.000	1	119.4260	0.000	1	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:1:1:	3:2:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:H-1:H-1:	N[3]-3:O-2:O-1:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SO3)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2	S(N[3]C[3]2)(OC)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SO3){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2{2|C<3>}	S(N[3]C[3]2)(OC)(O)2	115.0140	0.000	1	115.0140	0.000	1	115.0140	0.000	1	115.0140	0.000	1	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[3,5]-4:C[3]-4:S-4:	C[3,5]-4:N[3]-3:H-1:H-1:	N[3]-3:C[6a]-3:O-1:O-1:	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(SC[6a]OO)	C[3](C[3,5]C[5]2N[3])(N[3]C[3,5]S)(H)2	S(N[3]C[3,5]C[3])(C[6a]C[6a]2)(O)2	N[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[3](C[3,5]C[5]2N[3])(N[3]C[3,5]S)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>}	S(N[3]C[3,5]C[3])(C[6a]C[6a]2)(O)2	120.7090	0.000	1	120.7090	0.000	1	120.7090	0.000	1	117.2275	3.070	28	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:H-1:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]2H)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]C[3]N[3]H)(N[3]C[3]S)(H)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]2H)(C[3]C[3]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>}	C[3](C[3]C[3]N[3]H)(N[3]C[3]S)(H)2{1|C<4>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	116.4785	0.401	2	116.4785	0.161	2	117.0986	2.705	27	117.2275	3.070	28	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:H-1:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(H)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(H)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	118.9930	0.000	1	118.9930	0.000	1	117.0986	2.705	27	117.2275	3.070	28	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:H-1:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	116.8194	1.529	10	116.8194	2.337	10	117.0986	2.705	27	117.2275	3.070	28	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:H-1:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]C[6]N[3]C)(N[3]C[3]S)(H)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(SC[6a]OO){1|H<1>,2|C<4>}	C[3](C[3]C[6]N[3]C)(N[3]C[3]S)(H)2{1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	119.3110	0.071	2	119.3110	0.005	2	117.0986	2.705	27	117.2275	3.070	28	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:H-1:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]HH)2(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]HH)2(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	116.0475	0.132	2	116.0475	0.017	2	117.0986	2.705	27	117.2275	3.070	28	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:H-1:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]S)(H)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SC[6a]OO){2|C<3>}	C[3](C[3]C[6a]N[3]C)(N[3]C[3]S)(H)2{2|C<3>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	120.9900	0.000	1	120.9900	0.000	1	117.0986	2.705	27	117.2275	3.070	28	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:H-1:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2{2|C<3>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	116.6457	1.369	9	116.6457	1.873	9	117.0986	2.705	27	117.2275	3.070	28	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:H-1:H-1:	N[3]-3:C-4:O-1:O-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SCOO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	S(N[3]C[3]2)(CCHH)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SCOO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	S(N[3]C[3]2)(CCHH)(O)2	115.9940	0.000	1	115.9940	0.000	1	117.2105	1.868	6	117.2105	1.868	6	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:H-1:H-1:	N[3]-3:C-4:O-1:O-1:	N[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(SCOO)	C[3](C[3]C[6]N[3]H)(N[3]C[3]S)(H)2	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(SCOO){1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[6]N[3]H)(N[3]C[3]S)(H)2{1|C<4>,1|H<1>,1|O<2>}	S(N[3]C[3]2)(CC3)(O)2	119.1750	0.000	1	119.1750	0.000	1	117.2105	1.868	6	117.2105	1.868	6	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:H-1:H-1:	N[3]-3:C-4:O-1:O-1:	N[3](C[3]C[3]HH)2(SCOO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]HH)2(SCOO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	S(N[3]C[3]2)(CC3)(O)2	116.6375	1.539	2	116.6375	2.370	2	117.2105	1.868	6	117.2105	1.868	6	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:H-1:H-1:	N[3]-3:C-4:O-1:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SCOO)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2	S(N[3]C[3]2)(CCHH)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SCOO){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2{2|C<3>}	S(N[3]C[3]2)(CCHH)(O)2	117.4095	0.945	2	117.4095	0.894	2	117.2105	1.868	6	117.2105	1.868	6	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(SC[6a]OO)	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]S)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(SC[6a]OO){4|C<3>}	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]S)(H){2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	120.3270	0.000	1	120.3270	0.000	1	119.9693	2.405	4	119.9517	9.137	15	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(SC[6a]OO)	C[3](C[3]N[3]ClC)(C[6a]C[6a]2)(N[3]C[3]S)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(SC[6a]OO){2|C<3>}	C[3](C[3]N[3]ClC)(C[6a]C[6a]2)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	120.9250	0.000	1	120.9250	0.000	1	119.9693	2.405	4	119.9517	9.137	15	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[6a]C[3]H)2(SC[6a]OO)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)2(SC[6a]OO){4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(H){2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	119.3125	2.304	2	119.3125	5.311	2	119.9693	2.405	4	119.9517	9.137	15	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-3:Br-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]BrC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]O)(Br)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]BrC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]O)(Br)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	121.2630	0.000	1	121.2630	0.000	1	121.2630	0.000	1	119.9517	9.137	15	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CNO)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CNO)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	118.7862	0.389	4	118.7862	0.152	4	119.8135	13.200	10	119.9517	9.137	15	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(COO)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(COO)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	114.7810	0.000	1	114.7810	0.000	1	119.8135	13.200	10	119.9517	9.137	15	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	117.3650	0.000	1	117.3650	0.000	1	119.8135	13.200	10	119.9517	9.137	15	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCH)(H){2|C<3>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	120.8540	0.000	1	120.8540	0.000	1	119.8135	13.200	10	119.9517	9.137	15	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCO)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCO)(H){2|C<3>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	117.8760	0.000	1	117.8760	0.000	1	119.8135	13.200	10	119.9517	9.137	15	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CHN)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CHN)(H){2|C<3>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	126.0660	0.000	1	126.0660	0.000	1	119.8135	13.200	10	119.9517	9.137	15	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(COO)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SC[6a]OO){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(COO)(H){2|C<3>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	126.0480	0.000	1	126.0480	0.000	1	119.8135	13.200	10	119.9517	9.137	15	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:3:1:	3:4:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-3:H-1:	N[3]-3:C-4:O-1:O-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SCOO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]O)(H)	S(N[3]C[3]2)(CCHH)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SCOO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]O)(H)	S(N[3]C[3]2)(CCHH)(O)2	112.2210	0.000	1	112.2210	0.000	1	112.2210	0.000	1	112.2210	0.000	1	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:3:3:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:C[6a]-3:N[3]-3:C-3:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(SC[6a]OO)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(COO)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(SC[6a]OO){4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(COO){2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	122.4850	0.000	1	122.4850	0.000	1	122.4850	0.000	1	122.2160	0.145	2	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:3:3:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-3:C-3:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(COO)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(COO)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	121.9470	0.000	1	121.9470	0.000	1	121.9470	0.000	1	122.2160	0.145	2	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:Cl-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(SC[6a]OO)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]HN)(Cl)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(SC[6a]OO){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]HN)(Cl){2|C<3>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	124.5770	0.000	1	124.5770	0.000	1	124.5770	0.000	1	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]BrC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]BrC)(N[3]C[3]S)(CBrCH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]BrC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]BrC)(N[3]C[3]S)(CBrCH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	118.3500	0.000	1	118.3500	0.000	1	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	116.8330	0.000	1	116.8330	0.000	1	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHN)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHN)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	119.4114	0.455	5	119.4114	0.207	5	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CH3)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CH3)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	121.5652	0.399	6	121.5652	0.159	6	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	120.4730	1.245	5	120.4730	1.549	5	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	114.4890	0.000	1	114.4890	0.000	1	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHN)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHN)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	117.2323	3.252	3	117.2323	10.573	3	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]HH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]HH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	117.7365	1.252	2	117.7365	1.568	2	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]CH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]CH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	114.7500	0.000	1	114.7500	0.000	1	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]FH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]FH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	114.0540	0.000	1	114.0540	0.000	1	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	115.8880	0.000	1	115.8880	0.000	1	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	116.2205	0.956	4	116.2205	0.913	4	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	119.1880	0.000	1	119.1880	0.000	1	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	116.8310	0.201	2	116.8310	0.040	2	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HO)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HO)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	119.9970	0.000	1	119.9970	0.000	1	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CF3)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CF3)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	116.2990	0.000	1	116.2990	0.000	1	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	121.3470	2.520	2	121.3470	6.351	2	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHN)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CH)2(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHN)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	115.8385	0.021	2	115.8385	0.000	2	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[5a]C[3]H)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]C[5a]N[3]H)(N[3]C[3]S)(CHHN)(H)	S(C[6a]C[6a]N[6a])(N[3]C[3]2)(O)2	N[3](C[3]C[5a]C[3]H)(C[3]C[3]CH)(SC[6a]OO){2|C<3>}	C[3](C[3]C[5a]N[3]H)(N[3]C[3]S)(CHHN)(H){2|C<3>}	S(C[6a]C[6a]N[6a])(N[3]C[3]2)(O)2	115.8200	0.000	1	115.8200	0.000	1	118.4040	6.407	41	118.5510	7.158	42	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:2:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:N-2:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]NO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(NS)(O)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]NO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(NS)(O)	117.2650	0.239	2	117.2650	0.057	2	117.2650	0.057	2	118.3527	3.578	3	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:3:2:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:N[3]-3:O-2:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	120.5280	0.000	1	120.5280	0.000	1	120.5280	0.000	1	118.3527	3.578	3	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:4:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:C-4:O-1:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SCOO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SCOO)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	S(N[3]C[3]2)(CC3)(O)2	119.7020	0.000	1	119.7020	0.000	1	117.7313	3.446	3	117.7313	3.446	3	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:1:	3:4:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:C-4:O-1:O-1:	N[3](C[3]C[3]CH)2(SCOO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHO)(H)	S(N[3]C[3]2)(CH3)(O)2	N[3](C[3]C[3]CH)2(SCOO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHO)(H)	S(N[3]C[3]2)(CH3)(O)2	116.7460	1.032	2	116.7460	1.066	2	117.7313	3.446	3	117.7313	3.446	3	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:2:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:C-2:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(CC)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(CC)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	119.9176	1.175	5	119.9176	1.380	5	119.9176	1.380	5	119.9176	1.380	5	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:4:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:C-4:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	120.9778	0.822	4	120.9778	0.675	4	120.9947	0.689	17	120.9947	0.689	17	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:4:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:C-4:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	119.3190	0.000	1	119.3190	0.000	1	120.9947	0.689	17	120.9947	0.689	17	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:4:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:C-4:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	122.1820	0.915	2	122.1820	0.837	2	120.9947	0.689	17	120.9947	0.689	17	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:4:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:C-4:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	120.9864	0.582	8	120.9864	0.338	8	120.9947	0.689	17	120.9947	0.689	17	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:4:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:C-4:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CH3)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CH3)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	120.7580	0.000	1	120.7580	0.000	1	120.9947	0.689	17	120.9947	0.689	17	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:4:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:C-4:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CH3)2	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO){2|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CH3)2{2|C<3>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	120.6670	0.000	1	120.6670	0.000	1	120.9947	0.689	17	120.9947	0.689	17	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:4:	3:3:2:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:C-4:	C[6a]-3:N[3]-3:N-2:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]NO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	S(C[6a]C[6a]2)(N[3]C[3]2)(NS)(O)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]NO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	S(C[6a]C[6a]2)(N[3]C[3]2)(NS)(O)	124.0650	1.846	2	124.0650	3.406	2	124.0650	3.406	2	123.5267	2.572	3	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:4:	3:3:2:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:C-4:	C[6a]-3:N[3]-3:O-2:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SC[6a]OO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	S(C[6a]C[6a]2)(N[3]C[3]2)(OH)(O)	122.4500	0.000	1	122.4500	0.000	1	122.4500	0.000	1	123.5267	2.572	3	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:3:4:4:	3:4:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:N[3]-3:C-4:C-4:	N[3]-3:C-4:O-1:O-1:	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SCOO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCo2C)(CH3)	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]CC)(C[3]C[3]CH)(SCOO)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCo2C)(CH3)	S(N[3]C[3]2)(CC3)(O)2	119.0490	0.000	1	119.0490	0.000	1	119.0490	0.000	1	119.0490	0.000	1	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:C[3]-4:N[3]-3:H-1:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]2H)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]C[3]N[3]H)(C[3]N[3]HH)(N[3]C[3]S)(H)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]2H)(C[3]C[3]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>}	C[3](C[3]C[3]N[3]H)(C[3]N[3]HH)(N[3]C[3]S)(H){1|S<4>,2|H<1>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	115.7920	0.033	2	115.7920	0.001	2	115.7920	0.001	2	115.7920	0.001	2	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:4:3:1:	3:4:1:1:	C[3]-4:C[3]-4:S-4:	C[6]-4:C[3]-4:N[3]-3:H-1:	N[3]-3:C-4:O-1:O-1:	N[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(SCOO)	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3]S)(H)	S(N[3]C[3]2)(CC3)(O)2	N[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(SCOO){1|C<4>,1|H<1>,1|O<2>}	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3]S)(H){1|C<4>,1|O<2>,2|H<1>}	S(N[3]C[3]2)(CC3)(O)2	113.7460	0.000	1	113.7460	0.000	1	113.7460	0.000	1	113.7460	0.000	1	118.4255	7.714	157	118.4083	8.909	220
138	486	952	0:SP3_SP3_SP3	N[3]	C[3]	S	4:4:4:	4:4:3:4:	3:3:1:1:	C[3]-4:C[3]-4:S-4:	C[3]-4:C[6]-4:N[3]-3:C-4:	C[6a]-3:N[3]-3:O-1:O-1:	N[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(SC[6a]OO)	C[3](C[3]N[3]HH)(C[6]C[6]2H)(N[3]C[3]S)(CH3)	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	N[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(SC[6a]OO){1|H<1>,2|C<4>}	C[3](C[3]N[3]HH)(C[6]C[6]2H)(N[3]C[3]S)(CH3){1|C<3>,1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[3]C[3]2)(O)2	121.2145	0.168	2	121.2145	0.028	2	121.2145	0.028	2	121.2145	0.028	2	118.4255	7.714	157	118.4083	8.909	220
138	486	956	0:SP3_SP3_SP3	N[3]	C[3]	N	4:4:3:	4:3:3:1:	3:4:3:	C[3]-4:C[3]-4:N-3:	C[3]-4:C[6a]-3:N[3]-3:H-1:	N[3]-3:C-4:C-3:	N[3](C[3]C[6a]C[3]H)2(NCC)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]N)(H)	N(N[3]C[3]2)(CCHH)(COO)	N[3](C[3]C[6a]C[3]H)2(NCC){4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]N)(H){2|H<1>,4|C<3>}	N(N[3]C[3]2)(CCHH)(COO)	111.1820	0.308	2	111.1820	0.095	2	111.1820	0.095	2	111.1820	0.095	2	111.1820	0.095	2	111.1820	0.095	2
138	486	959	0:SP3_SP3_SP3	N[3,5]	C[3,6]	S[5]	4:4:4:	4:3:3:1:	3:3:1:1:	C[3,5,6]-4:C[3,6]-4:S[5]-4:	C[3,5,6]-4:N[3,5]-3:C[6]-3:H-1:	N[3,5]-3:C[5,6a]-3:O-1:O-1:	N[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6]H)(S[5]C[5,6a]OO)	C[3,6](C[3,5,6]C[5,6a]N[3,5]C[6])(N[3,5]C[3,5,6]S[5])(C[6]C[6]H)(H)	S[5](N[3,5]C[3,5,6]C[3,6])(C[5,6a]C[5,6a]C[6a])(O)2	N[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6]H)(S[5]C[5,6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[3,6](C[3,5,6]C[5,6a]N[3,5]C[6])(N[3,5]C[3,5,6]S[5])(C[6]C[6]H)(H){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	S[5](N[3,5]C[3,5,6]C[3,6])(C[5,6a]C[5,6a]C[6a])(O)2{1|C<4>,2|H<1>,3|C<3>}	113.5650	0.000	1	113.5650	0.000	1	113.5650	0.000	1	113.5650	0.000	1	113.5650	0.000	1	116.8362	7.850	6
138	486	959	0:SP3_SP3_SP3	N[3,5]	C[3]	S[5]	4:4:4:	4:3:3:1:	3:3:1:1:	C[3,5]-4:C[3]-4:S[5]-4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[5,6a]-3:N[3,5]-3:O-1:O-1:	N[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]H)(S[5]C[5,6a]OO)	C[3](C[3,5]C[5,6a]N[3,5]H)(N[3,5]C[3,5]S[5])(C[6a]C[6a]2)(H)	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2	N[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]H)(S[5]C[5,6a]OO){4|C<3>}	C[3](C[3,5]C[5,6a]N[3,5]H)(N[3,5]C[3,5]S[5])(C[6a]C[6a]2)(H){2|H<1>,2|O<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2{3|C<3>,3|H<1>}	116.0510	0.000	1	116.0510	0.000	1	116.0510	0.000	1	118.2105	5.347	4	117.4904	6.603	5	116.8362	7.850	6
138	486	959	0:SP3_SP3_SP3	N[3,5]	C[3]	S[5]	4:4:4:	4:3:3:1:	3:3:1:1:	C[3,5]-4:S[5]-4:C[3]-4:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[5,6a]-3:N[3,5]-3:O-1:O-1:	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CH)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(H)	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CH){2|C<3>}	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(H){2|C<3>,2|O<1>}	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2{2|H<1>,4|C<3>}	117.7760	1.352	2	117.7760	1.828	2	117.7760	1.828	2	118.2105	5.347	4	117.4904	6.603	5	116.8362	7.850	6
138	486	959	0:SP3_SP3_SP3	N[3,5]	C[3]	S[5]	4:4:4:	4:3:3:1:	3:3:1:1:	C[3,5]-4:S[5]-4:C[3]-4:	C[3,5]-4:N[3,5]-3:C-3:I-1:	C[5,6a]-3:N[3,5]-3:O-1:O-1:	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CI)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(I)	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CI){2|C<3>}	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(I){2|C<3>,2|O<1>}	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2{1|H<1>,1|I<1>,4|C<3>}	121.2390	0.000	1	121.2390	0.000	1	121.2390	0.000	1	118.2105	5.347	4	117.4904	6.603	5	116.8362	7.850	6
138	486	959	0:SP3_SP3_SP3	N[3,5]	C[3]	S[5]	4:4:4:	4:3:3:1:	3:4:1:1:	C[3,5]-4:C[3]-4:S[5]-4:	C[3,5]-4:N[3,5]-3:C-3:H-1:	N[3,5]-3:C[5]-4:O-1:O-1:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(S[5]C[5]OO)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]S[5])(CCH)(H)	S[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(O)2	N[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(S[5]C[5]OO){2|C<3>,4|H<1>}	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]S[5])(CCH)(H){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	S[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(O)2{2|C<3>,3|H<1>}	114.6100	0.000	1	114.6100	0.000	1	114.6100	0.000	1	114.6100	0.000	1	117.4904	6.603	5	116.8362	7.850	6
138	486	959	5:SP3_SP3_SP3	N[3,5]	C[3,5,6]	S[5]	4:4:4:	3:4:3:4:	3:3:1:1:	C[3,5,6]-4:C[3,6]-4:S[5]-4:	C[5,6a]-3:C[3,6]-4:N[3,5]-3:C[6]-4:	N[3,5]-3:C[5,6a]-3:O-1:O-1:	N[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6]H)(S[5]C[5,6a]OO)	C[3,5,6](C[5,6a]C[5,6a]C[6a])(C[3,6]N[3,5]C[6]H)(N[3,5]C[3,6]S[5])(C[6]C[6]HH)	S[5](N[3,5]C[3,5,6]C[3,6])(C[5,6a]C[5,6a]C[6a])(O)2	N[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6]H)(S[5]C[5,6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[3,5,6](C[5,6a]C[5,6a]C[6a])(C[3,6]N[3,5]C[6]H)(N[3,5]C[3,6]S[5])(C[6]C[6]HH){2|O<1>,3|H<1>,4|C<3>}	S[5](N[3,5]C[3,5,6]C[3,6])(C[5,6a]C[5,6a]C[6a])(O)2{1|C<4>,2|H<1>,3|C<3>}	109.9210	0.000	1	109.9210	0.000	1	109.9210	0.000	1	109.9210	0.000	1	109.9210	0.000	1	108.6917	0.660	7
138	486	959	5:SP3_SP3_SP3	N[3,5]	C[3,5]	S[5]	4:4:2:	3:3:3:2:	3:3:1:1:	C[3,5]-4:S[5]-4:O[3]-2:	C[5,6a]-3:N[3,5]-3:C[6a]-3:O[3]-2:	C[5,6a]-3:N[3,5]-3:O-1:O-1:	N[3,5](C[3,5]C[5,6a]C[6a]O[3])(S[5]C[5,6a]OO)(O[3]C[3,5])	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]O[3]S[5])(C[6a]C[6a]2)(O[3]N[3,5])	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]O[3])(O)2	N[3,5](C[3,5]C[5,6a]C[6a]O[3])(S[5]C[5,6a]OO)(O[3]C[3,5]){4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]O[3]S[5])(C[6a]C[6a]2)(O[3]N[3,5]){2|H<1>,2|O<1>,5|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]O[3])(O)2{1|H<1>,3|C<3>}	107.4530	0.000	1	107.4530	0.000	1	107.4530	0.000	1	107.4530	0.000	1	108.4868	0.439	6	108.6917	0.660	7
138	486	959	5:SP3_SP3_SP3	N[3,5]	C[3,5]	S[5]	4:4:4:	3:3:4:3:	3:3:1:1:	C[3,5]-4:S[5]-4:C[3]-4:	C[5,6a]-3:N[3,5]-3:C[3]-4:C-3:	C[5,6a]-3:N[3,5]-3:O-1:O-1:	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CH)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CH)(COO)	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CH){2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CH)(COO){1|H<1>,2|C<3>,2|O<1>}	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2{2|H<1>,4|C<3>}	108.9455	0.080	2	108.9455	0.006	2	108.6473	0.270	3	108.6473	0.270	3	108.4868	0.439	6	108.6917	0.660	7
138	486	959	5:SP3_SP3_SP3	N[3,5]	C[3,5]	S[5]	4:4:4:	3:3:4:3:	3:3:1:1:	C[3,5]-4:S[5]-4:C[3]-4:	C[5,6a]-3:N[3,5]-3:C[3]-4:C-3:	C[5,6a]-3:N[3,5]-3:O-1:O-1:	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CI)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CI)(COO)	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2	N[3,5](C[3,5]C[5,6a]C[3]C)(S[5]C[5,6a]OO)(C[3]C[3,5]CI){2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CI)(COO){1|H<1>,2|C<3>,2|O<1>}	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2{1|H<1>,1|I<1>,4|C<3>}	108.0510	0.000	1	108.0510	0.000	1	108.6473	0.270	3	108.6473	0.270	3	108.4868	0.439	6	108.6917	0.660	7
138	486	959	5:SP3_SP3_SP3	N[3,5]	C[3,5]	S[5]	4:4:4:	3:4:3:1:	3:3:1:1:	C[3,5]-4:C[3]-4:S[5]-4:	C[5,6a]-3:C[3]-4:N[3,5]-3:H-1:	C[5,6a]-3:N[3,5]-3:O-1:O-1:	N[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]H)(S[5]C[5,6a]OO)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3,5]C[6a]H)(N[3,5]C[3]S[5])(H)	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2	N[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]H)(S[5]C[5,6a]OO){4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3,5]C[6a]H)(N[3,5]C[3]S[5])(H){1|H<1>,2|O<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]C[3])(O)2{3|C<3>,3|H<1>}	109.1850	0.000	1	109.1850	0.000	1	109.1850	0.000	1	109.1850	0.000	1	108.4868	0.439	6	108.6917	0.660	7
138	486	959	5:SP3_SP3_SP3	N[3,5]	C[3,5]	S[5]	4:4:4:	3:4:3:4:	3:4:1:1:	C[3,5]-4:C[3]-4:S[5]-4:	N[3,5]-3:C[3]-4:C[6a]-3:C[5]-4:	N[3,5]-3:C[5]-4:O-1:O-1:	N[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(S[5]C[5]OO)	C[3,5](N[3,5]C[3]S[5])(C[3]N[3,5]CH)(C[6a]C[6a]2)(C[5]C[5]HH)	S[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(O)2	N[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(S[5]C[5]OO){2|C<3>,4|H<1>}	C[3,5](N[3,5]C[3]S[5])(C[3]N[3,5]CH)(C[6a]C[6a]2)(C[5]C[5]HH){2|C<3>,2|O<1>,4|H<1>}	S[5](N[3,5]C[3,5]C[3])(C[5]C[5]HH)(O)2{2|C<3>,3|H<1>}	108.3410	0.000	1	108.3410	0.000	1	108.3410	0.000	1	108.3410	0.000	1	108.4868	0.439	6	108.6917	0.660	7