930	474	880	0:SP2_SP3_SP3	C	C[5]	Si	4:2:4:	3:3:4:3:	3:4:4:4:	C[5]-4:C-2:Si-4:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6a]2C)(CC[5])(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])2(CCo2C)(CSiC)	Si(CC[5]C)(CH3)3	C(C[5]C[5,6a]2C)(CC[5])(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])2(CCo2C)(CSiC){2|H<1>,4|C<3>}	Si(CC[5]C)(CH3)3	124.4020	0.000	1	124.4020	0.000	1	124.4020	0.000	1	124.4020	0.000	1	127.2805	16.572	2	127.2805	16.572	2
930	474	880	0:SP2_SP3_SP3	C	C[5]	Si	4:4:2:	3:3:3:3:	3:4:4:4:	C[5]-4:Si-4:C-2:	C[5,6a]-3:C[5]-3:C-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6a]C[5]C)(SiC3)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CSiC)(COO)	Si(CC[5]C)(CCCH)3	C(C[5]C[5,6a]C[5]C)(SiC3)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CSiC)(COO){2|C<3>,2|H<1>}	Si(CC[5]C)(CCCH)3	130.1590	0.000	1	130.1590	0.000	1	130.1590	0.000	1	130.1590	0.000	1	127.2805	16.572	2	127.2805	16.572	2
930	474	893	0:SP2_SP2_SP3	C	C[3x5,3x6]	O	4:2:1:	4:4:4:3:	3:4:	C[3x5,3x6]-4:O-2:O-1:	C[3x5,3x6]-4:C[3x5,6,6]-4:C[5,5,6]-4:C-3:	C-3:C-4:	C(C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C[5,5,6])(OC)(O)	C[3x5,3x6](C[3x5,3x6]C[3,5,5,6]C[3x5,6,6]H)(C[3x5,6,6]C[4x5,6,6]C[5,6]H)(C[5,5,6]C[3x5,6,6]CH)(COO)	O(CC[3x5,3x6]O)(CH3)	C(C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C[5,5,6])(OC)(O)	C[3x5,3x6](C[3x5,3x6]C[3,5,5,6]C[3x5,6,6]H)(C[3x5,6,6]C[4x5,6,6]C[5,6]H)(C[5,5,6]C[3x5,6,6]CH)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[3x5,3x6]O)(CH3)	111.8650	0.000	1	111.8650	0.000	1	111.7945	0.010	2	111.7945	0.010	2	111.7945	0.010	2	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[3x5,3x6]	O	4:2:1:	4:4:4:3:	3:4:	C[3x5,3x6]-4:O-2:O-1:	C[3x5,3x6]-4:C[3x5,6,6]-4:C[5,5,6]-4:C-3:	C-3:C-4:	C(C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C[5,5,6])(OC)(O)	C[3x5,3x6](C[3x5,3x6]C[3x5,6,6]C[5,5,6]H)(C[3x5,6,6]C[4x5,6,6]C[5,6]H)(C[5,5,6]C[3x5,6,6]CH)(COO)	O(CC[3x5,3x6]O)(CH3)	C(C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C[5,5,6])(OC)(O)	C[3x5,3x6](C[3x5,3x6]C[3x5,6,6]C[5,5,6]H)(C[3x5,6,6]C[4x5,6,6]C[5,6]H)(C[5,5,6]C[3x5,6,6]CH)(COO){1|C<4>,7|H<1>}	O(CC[3x5,3x6]O)(CH3)	111.7240	0.000	1	111.7240	0.000	1	111.7945	0.010	2	111.7945	0.010	2	111.7945	0.010	2	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[3x5,6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[3x5,6,6]-4:O-2:O-1:	C[3x5,6,6]-4:C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:C-4:	C(C[3x5,6,6]C[3x5,6,6]C[5,5,6]2)(OC)(O)	C[3x5,6,6](C[3x5,6,6]C[5,5,6]2C)(C[5,5,6]C[3x5,6,6]HH)2(COO)	O(CC[3x5,6,6]O)(CH3)	C(C[3x5,6,6]C[3x5,6,6]C[5,5,6]2)(OC)(O)	C[3x5,6,6](C[3x5,6,6]C[5,5,6]2C)(C[5,5,6]C[3x5,6,6]HH)2(COO){2|C<3>,4|H<1>}	O(CC[3x5,6,6]O)(CH3)	111.6910	0.000	1	111.6910	0.000	1	111.6910	0.000	1	111.6910	0.000	1	111.6910	0.000	1	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[3x5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[3x5,6]-4:O-2:O-1:	C[3x5,6,6]-4:C[4,5,5,6]-4:O[5,5]-2:C-3:	C-3:C-4:	C(C[3x5,6]C[3x5,6,6]C[4,5,5,6]O[5,5])(OC)(O)	C[3x5,6](C[3x5,6,6]C[3x5,6,6]C[3x5,6]H)(C[4,5,5,6]C[4,5,5,6]2H)(O[5,5]C[3x5,6])(COO)	O(CC[3x5,6]O)(CC[6a]HH)	C(C[3x5,6]C[3x5,6,6]C[4,5,5,6]O[5,5])(OC)(O)	C[3x5,6](C[3x5,6,6]C[3x5,6,6]C[3x5,6]H)(C[4,5,5,6]C[4,5,5,6]2H)(O[5,5]C[3x5,6])(COO){1|O<2>,3|C<4>,4|H<1>}	O(CC[3x5,6]O)(CC[6a]HH)	112.8700	0.000	1	112.8700	0.000	1	112.8700	0.000	1	112.9760	0.022	2	112.0780	2.430	3	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[3x5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[3x5,6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,5,6]-4:O[5,5]-2:C-3:	C-3:C-4:	C(C[3x5,6]C[5,5,6,6]C[5,5,6]O[5,5])(OC)(O)	C[3x5,6](C[5,5,6,6]C[5,6]2C[6])(C[5,5,6]C[5,6]C[5]O)(O[5,5]C[5,5,6])(COO)	O(CC[3x5,6]O)(CH3)	C(C[3x5,6]C[5,5,6,6]C[5,5,6]O[5,5])(OC)(O)	C[3x5,6](C[5,5,6,6]C[5,6]2C[6])(C[5,5,6]C[5,6]C[5]O)(O[5,5]C[5,5,6])(COO){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	O(CC[3x5,6]O)(CH3)	113.0820	0.000	1	113.0820	0.000	1	113.0820	0.000	1	112.9760	0.022	2	112.0780	2.430	3	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[3x5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[3x5,6]-4:O-2:O-1:	C[3,5,5,6]-4:C[4x5]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(OC)(O)	C[3x5,6](C[3,5,5,6]C[3,5,5,6]P[3,5,5]C)(C[4x5]C[3x5,6]P[5,5]H)(C[5,6]C[5,6]C)(COO)	O(CC[3x5,6]O)(CCHH)	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(OC)(O)	C[3x5,6](C[3,5,5,6]C[3,5,5,6]P[3,5,5]C)(C[4x5]C[3x5,6]P[5,5]H)(C[5,6]C[5,6]C)(COO){1|Mo<6>,4|C<4>}	O(CC[3x5,6]O)(CCHH)	110.2820	0.000	1	110.2820	0.000	1	110.2820	0.000	1	110.2820	0.000	1	112.0780	2.430	3	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[3x5]	O	4:2:1:	4:4:4:3:	3:4:	C[3x5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-3:	C-3:C-4:	C(C[3x5]C[5,5]3)(OC)(O)	C[3x5](C[5,5]C[5,6a]C[5]H)(C[5,5]C[5,6a]N[5]H)(C[5,5]C[5]2H)(COO)	O(CC[3x5]O)(CH3)	C(C[3x5]C[5,5]3)(OC)(O)	C[3x5](C[5,5]C[5,6a]C[5]H)(C[5,5]C[5,6a]N[5]H)(C[5,5]C[5]2H)(COO){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	O(CC[3x5]O)(CH3)	110.3950	0.000	1	110.3950	0.000	1	110.3950	0.000	1	110.3950	0.000	1	110.3950	0.000	1	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[4x5,6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[4x5,6,6]-4:O-2:O-1:	C[4x5,6,6]-4:C[4,3x5,6]-4:C[5,5,6]-4:C-3:	C-3:C-4:	C(C[4x5,6,6]C[4,3x5,6]C[4x5,6,6]C[5,5,6])(OC)(O)	C[4x5,6,6](C[4x5,6,6]C[3,5,5,6]C[4,3x5,6]H)(C[4,3x5,6]C[4,3x5,6,6]C[4,5]C)(C[5,5,6]C[3x5,6,6]CH)(COO)	O(CC[4x5,6,6]O)(CH3)	C(C[4x5,6,6]C[4,3x5,6]C[4x5,6,6]C[5,5,6])(OC)(O)	C[4x5,6,6](C[4x5,6,6]C[3,5,5,6]C[4,3x5,6]H)(C[4,3x5,6]C[4,3x5,6,6]C[4,5]C)(C[5,5,6]C[3x5,6,6]CH)(COO){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[4x5,6,6]O)(CH3)	113.3260	0.000	1	113.3260	0.000	1	113.3260	0.000	1	113.3260	0.000	1	113.3260	0.000	1	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,3x6]	O	4:2:1:	4:3:4:3:	3:4:	C[5,3x6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,6,6]-3:C[6,6]-4:C-3:	C-3:C-4:	C(C[5,3x6]C[5,5,6,6]C[5,6,6]C[6,6])(OC)(O)	C[5,3x6](C[5,5,6,6]P[5,5,6]C[5,6]H)(C[5,6,6]C[5,5,6]C[6])(C[6,6]C[6]P[6]H)(COO)	O(CC[5,3x6]O)(CH3)	C(C[5,3x6]C[5,5,6,6]C[5,6,6]C[6,6])(OC)(O)	C[5,3x6](C[5,5,6,6]P[5,5,6]C[5,6]H)(C[5,6,6]C[5,5,6]C[6])(C[6,6]C[6]P[6]H)(COO){2|C<3>,2|H<1>,2|O<2>,2|W<6>,3|C<4>}	O(CC[5,3x6]O)(CH3)	112.1160	0.000	1	112.1160	0.000	1	112.1160	0.000	1	112.1160	0.000	1	112.1160	0.000	1	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,3x6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5,3x6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,5,6,6]-4:C[5,5,6,6]-4:C-3:	C-3:C-4:	C(C[5,5,3x6]C[5,5,6,6]3)(OC)(O)	C[5,5,3x6](C[5,5,6,6]C[5,6]O[5,5]C[6])2(C[5,5,6,6]C[5,5,6]2C)(COO)	O(CC[5,5,3x6]O)(CH3)	C(C[5,5,3x6]C[5,5,6,6]3)(OC)(O)	C[5,5,3x6](C[5,5,6,6]C[5,6]O[5,5]C[6])2(C[5,5,6,6]C[5,5,6]2C)(COO){1|N<3>,2|C<3>,8|H<1>}	O(CC[5,5,3x6]O)(CH3)	112.6145	1.003	2	112.6145	1.007	2	112.6063	0.504	3	112.6063	0.504	3	112.6063	0.504	3	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,3x6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5,3x6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,5,6,6]-4:C[5,5,6,6]-4:C-3:	C-3:C-4:	C(C[5,5,3x6]C[5,5,6,6]3)(OC)(O)	C[5,5,3x6](C[5,5,6,6]C[6,6a]C[5,6]O[5,5])2(C[5,5,6,6]C[5,5,6]2C)(COO)	O(CC[5,5,3x6]O)(CH3)	C(C[5,5,3x6]C[5,5,6,6]3)(OC)(O)	C[5,5,3x6](C[5,5,6,6]C[6,6a]C[5,6]O[5,5])2(C[5,5,6,6]C[5,5,6]2C)(COO){4|H<1>,5|C<3>}	O(CC[5,5,3x6]O)(CH3)	112.5900	0.000	1	112.5900	0.000	1	112.6063	0.504	3	112.6063	0.504	3	112.6063	0.504	3	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5,6,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,5,6,6]C[5,5,6]C[5,6,6]C[5,6])(OC)(O)	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]C)(C[5,6,6]C[5,6]2C)(C[5,6]C[5,6]O)(COO)	O(CC[5,5,6,6]O)(CCHH)	C(C[5,5,6,6]C[5,5,6]C[5,6,6]C[5,6])(OC)(O)	C[5,5,6,6](C[5,5,6]C[5,5,6]C[6]C)(C[5,6,6]C[5,6]2C)(C[5,6]C[5,6]O)(COO){2|C<4>,8|H<1>}	O(CC[5,5,6,6]O)(CCHH)	111.6650	0.000	1	111.6650	0.000	1	111.6650	0.000	1	111.6650	0.000	1	112.6634	3.769	11	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5,6,6]-4:O-2:O-1:	C[5,5,3x6]-4:C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:C-4:	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(C[5,5,6]C[5,6]O[5,5]H)2(COO)	O(CC[5,5,6,6]O)(CH3)	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(C[5,5,6]C[5,6]O[5,5]H)2(COO){2|C<3>,2|C<4>,2|H<1>}	O(CC[5,5,6,6]O)(CH3)	111.2070	1.105	2	112.1117	3.065	3	112.1117	3.065	3	112.7632	4.066	10	112.6634	3.769	11	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5,6,6]-4:O-2:O-1:	C[5,5,3x6]-4:C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:C-4:	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(C[5,5,6]C[5,6]O[5,5]H)2(COO)	O(CC[5,5,6,6]O)(CH3)	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,3x6]C[5,5,6,6]2C)(C[5,5,6]C[5,6]O[5,5]H)2(COO){2|H<1>,4|C<3>}	O(CC[5,5,6,6]O)(CH3)	113.9210	0.000	1	112.1117	3.065	3	112.1117	3.065	3	112.7632	4.066	10	112.6634	3.769	11	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5,6,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5,6,6]-4:C-3:	C-3:C-4:	C(C[5,5,6,6]C[5,5,6,6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,6]C[5,6,6a]O[5,5]C)2(C[5,5,6,6]C[5,5,6]2H)(COO)	O(CC[5,5,6,6]O)(CH3)	C(C[5,5,6,6]C[5,5,6,6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,6]C[5,6,6a]O[5,5]C)2(C[5,5,6,6]C[5,5,6]2H)(COO){2|C<3>,2|H<1>,2|O<2>}	O(CC[5,5,6,6]O)(CH3)	110.8095	0.267	2	110.8095	0.071	2	113.0424	4.774	7	112.7632	4.066	10	112.6634	3.769	11	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5,6,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5,6,6]-4:C-3:	C-3:C-4:	C(C[5,5,6,6]C[5,5,6,6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])2(C[5,5,6,6]C[5,5,6]2H)(COO)	O(CC[5,5,6,6]O)(CCHH)	C(C[5,5,6,6]C[5,5,6,6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])2(C[5,5,6,6]C[5,5,6]2H)(COO){10|C<3>}	O(CC[5,5,6,6]O)(CCHH)	111.9990	0.000	1	111.9990	0.000	1	113.0424	4.774	7	112.7632	4.066	10	112.6634	3.769	11	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5,6,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5,6,6]-4:C-3:	C-3:C-4:	C(C[5,5,6,6]C[5,5,6,6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,6]C[5,6]O[5,5]H)2(C[5,5,6,6]C[5,5,6]2C)(COO)	O(CC[5,5,6,6]O)(CH3)	C(C[5,5,6,6]C[5,5,6,6]C[5,5,6]2)(OC)(O)	C[5,5,6,6](C[5,5,6]C[5,6]O[5,5]H)2(C[5,5,6,6]C[5,5,6]2C)(COO){2|C<3>,4|H<1>}	O(CC[5,5,6,6]O)(CH3)	114.4197	1.819	4	114.4197	3.308	4	113.0424	4.774	7	112.7632	4.066	10	112.6634	3.769	11	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	2:3:3:3:	3:4:	C[5,5,6]-4:O-2:O-1:	O[5,5]-2:C[5,6]-3:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,5,6]C[5,6]2O[5,5])(OC)(O)	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)2(COO)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[5,6]2O[5,5])(OC)(O)	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)2(COO){1|C<3>,1|C<4>,1|O<2>}	O(CC[5,5,6]O)(CH3)	111.2570	0.000	1	111.2570	0.000	1	111.2570	0.000	1	111.2570	0.000	1	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	3:3:4:3:	3:4:	C[5,5,6]-4:O-2:O-1:	N[5,6]-3:N[5,6]-3:C[5,5]-4:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5]N[5,6]2)(OC)(O)	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO)	O(CC[5,5,6]O)(CCHH)	C(C[5,5,6]C[5,5]N[5,6]2)(OC)(O)	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO){1|N<3>,2|O<1>,6|H<1>}	O(CC[5,5,6]O)(CCHH)	112.9910	0.000	1	111.0527	3.548	3	111.0527	3.548	3	111.0527	3.548	3	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	3:3:4:3:	3:4:	C[5,5,6]-4:O-2:O-1:	N[5,6]-3:N[5,6]-3:C[5,5]-4:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5]N[5,6]2)(OC)(O)	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO)	O(CC[5,5,6]O)(CCHH)	C(C[5,5,6]C[5,5]N[5,6]2)(OC)(O)	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO){1|O<2>,2|C<4>,2|O<1>,4|H<1>}	O(CC[5,5,6]O)(CCHH)	110.0835	1.208	2	111.0527	3.548	3	111.0527	3.548	3	111.0527	3.548	3	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	3:4:4:3:	3:4:	C[5,5,6]-4:O-2:O-1:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-3:	C-3:C-4:	C(C[5,5,6]C[5,6]2N[5,5])(OC)(O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(COO)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[5,6]2N[5,5])(OC)(O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(COO){5|H<1>}	O(CC[5,5,6]O)(CH3)	110.7090	0.000	1	110.7090	0.000	1	110.7090	0.000	1	110.7090	0.000	1	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:2:3:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[3,5,6]-4:O[5,5]-2:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,5,6]C[3,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[3,5,6]C[3,5,6]C[3]C)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(COO)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[3,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[3,5,6]C[3,5,6]C[3]C)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[5,5,6]O)(CH3)	112.3545	1.242	2	112.3545	1.544	2	112.3545	1.544	2	110.9211	1.796	8	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:2:3:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[4,5,6]-4:O[5,5]-2:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,5,6]C[4,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[4,5,6]C[4,5,6]2H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(COO)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[4,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[4,5,6]C[4,5,6]2H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(COO){1|C<3>,2|C<4>,3|H<1>}	O(CC[5,5,6]O)(CH3)	112.1190	0.000	1	112.1190	0.000	1	112.1190	0.000	1	110.9211	1.796	8	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:2:3:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]N[5,6]O)(COO)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]N[5,6]O)(COO){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	O(CC[5,5,6]O)(CH3)	109.7123	0.292	3	109.7123	0.085	3	109.7123	0.085	3	110.9211	1.796	8	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:2:3:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,5,6]C[5,6]2O[5,5])(OC)(O)	C[5,5,6](C[5,6]C[5,6,6]HH)(O[5,5]C[3x5,6,6])(C[5,6]N[5,5,6]O)(COO)	O(CC[5,5,6]O)(CCHH)	C(C[5,5,6]C[5,6]2O[5,5])(OC)(O)	C[5,5,6](C[5,6]C[5,6,6]HH)(O[5,5]C[3x5,6,6])(C[5,6]N[5,5,6]O)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5,5,6]O)(CCHH)	111.3480	0.000	1	111.3480	0.000	1	110.7020	0.835	2	110.9211	1.796	8	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:2:3:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,5,6]C[5,6]2O[5,5])(OC)(O)	C[5,5,6](C[5,6]C[5,6,6]HH)(O[5,5]C[5,5,3x6])(C[5,6]N[5,3x6]O)(COO)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[5,6]2O[5,5])(OC)(O)	C[5,5,6](C[5,6]C[5,6,6]HH)(O[5,5]C[5,5,3x6])(C[5,6]N[5,3x6]O)(COO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(CC[5,5,6]O)(CH3)	110.0560	0.000	1	110.0560	0.000	1	110.7020	0.835	2	110.9211	1.796	8	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:3:3:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5,6]N[5,6]2)(OC)(O)	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO)	O(CC[5,5,6]O)(CCHH)	C(C[5,5,6]C[5,5,6]N[5,6]2)(OC)(O)	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO){1|N<3>,2|C<4>,2|O<1>,4|H<1>}	O(CC[5,5,6]O)(CCHH)	111.6564	1.541	10	111.6564	2.375	10	111.6239	2.298	12	111.6239	2.298	12	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:3:3:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5,6]N[5,6]2)(OC)(O)	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[5,5,6]N[5,6]2)(OC)(O)	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO){1|N<3>,2|C<4>,2|O<1>,4|H<1>}	O(CC[5,5,6]O)(CH3)	111.4615	1.959	2	111.4615	3.839	2	111.6239	2.298	12	111.6239	2.298	12	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:3:4:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[3x5,6]-4:C[5,6]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(OC)(O)	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]C)(C[5]N[5]HH)(COO)	O(CC[5,5,6]O)(CC[6a]HH)	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(OC)(O)	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]C)(C[5]N[5]HH)(COO){1|S<4>,2|C<3>,3|H<1>}	O(CC[5,5,6]O)(CC[6a]HH)	114.0490	0.000	1	114.0490	0.000	1	114.0490	0.000	1	114.0490	0.000	1	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:C[5]-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[5])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)(C[5]C[5]2)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[5])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)(C[5]C[5]2)	110.1697	0.538	3	110.1697	0.289	3	110.1697	0.289	3	110.5103	3.379	15	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:N-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(ON)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)(NCC)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(ON)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)(NCC)	106.8910	0.000	1	106.8910	0.000	1	106.8910	0.000	1	110.5103	3.379	15	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[6a]-3:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6a])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(C[6a]C[4,6a]C[6a])(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6a])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[6a]C[4,6a]C[6a])(CC[5,5,6]O)	111.6715	2.023	2	111.6715	4.093	2	110.9323	3.132	11	110.5103	3.379	15	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[6a]-3:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6a])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(C[6a]C[6a,6a]C[6a])(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6a])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])(CC[5,5,6]O)	110.9165	0.357	4	110.9165	0.128	4	110.9323	3.132	11	110.5103	3.379	15	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[6a]-3:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6a])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(C[6a]C[6a]2)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6a])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[6a]C[6a]2)(CC[5,5,6]O)	110.6492	2.517	5	110.6492	6.337	5	110.9323	3.132	11	110.5103	3.379	15	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5,6]2O[5])(OC)(O)	C[5,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,5,6]C[5,5,6]O[5]H)(O[5]C[5])(COO)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[5,5,6]2O[5])(OC)(O)	C[5,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,5,6]C[5,5,6]O[5]H)(O[5]C[5])(COO){4|C<4>,4|H<1>}	O(CC[5,5,6]O)(CH3)	109.7600	0.000	1	109.7600	0.000	1	109.7600	0.000	1	111.0239	4.705	44	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[3x5,6]N[5]H)(C[5,6]C[5,6,6]CH)(O[5,5]C[3x5,6,6])(COO)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[3x5,6]N[5]H)(C[5,6]C[5,6,6]CH)(O[5,5]C[3x5,6,6])(COO){1|N<3>,2|C<3>,4|C<4>}	O(CC[5,5,6]O)(CH3)	112.3440	1.720	2	112.3440	2.957	2	111.5254	4.968	14	111.0239	4.705	44	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[3x5,6]N[5]H)(C[5,6]C[5,6,6]HH)(O[5,5]C[3x5,6,6])(COO)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[3x5,6]N[5]H)(C[5,6]C[5,6,6]HH)(O[5,5]C[3x5,6,6])(COO){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	O(CC[5,5,6]O)(CH3)	114.5480	0.000	1	112.8270	3.063	6	111.5254	4.968	14	111.0239	4.705	44	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[3x5,6]N[5]H)(C[5,6]C[5,6,6]HH)(O[5,5]C[3x5,6,6])(COO)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[3x5,6]N[5]H)(C[5,6]C[5,6,6]HH)(O[5,5]C[3x5,6,6])(COO){1|N<3>,2|C<3>,4|C<4>}	O(CC[5,5,6]O)(CH3)	112.4828	1.715	5	112.8270	3.063	6	111.5254	4.968	14	111.0239	4.705	44	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[3x5,6]N[5]H)(C[5,6]C[5,6,6]HO)(O[5,5]C[3x5,6,6])(COO)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[3x5,6]N[5]H)(C[5,6]C[5,6,6]HO)(O[5,5]C[3x5,6,6])(COO){1|N<3>,2|C<3>,4|C<4>}	O(CC[5,5,6]O)(CH3)	110.4982	2.334	4	110.4982	5.446	4	111.5254	4.968	14	111.0239	4.705	44	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:O[5,5]-2:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(COO)	O(CC[5,5,6]O)(CCHH)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(COO){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	O(CC[5,5,6]O)(CCHH)	108.8565	0.087	2	108.8565	0.008	2	111.5254	4.968	14	111.0239	4.705	44	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)(CCCH)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)(CCCH)	110.6125	2.433	8	110.6125	5.918	8	110.8254	4.695	29	111.0239	4.705	44	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)(CCHH)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)(CCHH)	112.0590	1.719	3	112.0590	2.956	3	110.8254	4.695	29	111.0239	4.705	44	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)(CC[3,6]CH)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)(CC[3,6]CH)	108.5560	0.000	1	108.5560	0.000	1	110.8254	4.695	29	111.0239	4.705	44	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)(CC[3]CH)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)(CC[3]CH)	108.7860	0.302	3	108.7860	0.091	3	110.8254	4.695	29	111.0239	4.705	44	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)(CC[5]HH)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)(CC[5]HH)	112.8603	1.167	4	112.8603	1.362	4	110.8254	4.695	29	111.0239	4.705	44	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)(CC[6]CH)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)(CC[6]CH)	112.0750	0.000	1	112.0750	0.000	1	110.8254	4.695	29	111.0239	4.705	44	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)(CC[6]HH)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)(CC[6]HH)	110.5940	2.478	3	110.5940	6.140	3	110.8254	4.695	29	111.0239	4.705	44	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)(CC[6a]2H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)(CC[6a]2H)	108.7130	0.000	1	108.7130	0.000	1	110.8254	4.695	29	111.0239	4.705	44	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)(CC[6a]CH)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)(CC[6a]CH)	109.0980	0.535	3	109.0980	0.287	3	110.8254	4.695	29	111.0239	4.705	44	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5,5,6]O)(CC[6a]HH)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5,6]O)(CC[6a]HH)	113.3205	0.551	2	113.3205	0.303	2	110.8254	4.695	29	111.0239	4.705	44	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	4:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[5x3,5x5,20x6]C[6a]H)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5x3,5x5,20x6]C[6a]H)(CC[5,5,6]O)	109.3160	0.000	1	109.3160	0.000	1	111.5950	10.388	2	110.6363	3.017	32	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	4:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(CC[6a]C[3]H)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[6a]C[3]H)(CC[5,5,6]O)	113.8740	0.000	1	113.8740	0.000	1	111.5950	10.388	2	110.6363	3.017	32	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	4:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[3]-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[3])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(C[3]C[3,6]C[3]H)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[3])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[3]C[3,6]C[3]H)(CC[5,5,6]O)	108.3270	0.000	1	108.3270	0.000	1	108.3270	0.000	1	110.6363	3.017	32	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	4:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5]-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[5])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(C[5]C[3,5]C[5]H)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[5])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[3,5]C[5]H)(CC[5,5,6]O)	110.9065	1.757	6	110.9065	3.086	6	111.0857	3.508	11	110.6363	3.017	32	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	4:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5]-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[5])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(C[5]C[5,5]C[5]H)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[5])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,5]C[5]H)(CC[5,5,6]O)	111.7115	3.034	2	111.7115	9.206	2	111.0857	3.508	11	110.6363	3.017	32	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	4:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5]-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[5])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(C[5]C[5,6]C[5]H)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[5])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5,6]C[5]H)(CC[5,5,6]O)	111.5990	2.738	2	111.5990	7.496	2	111.0857	3.508	11	110.6363	3.017	32	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	4:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[5]-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[5])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(C[5]C[5]2H)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[5])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[5]C[5]2H)(CC[5,5,6]O)	109.8830	0.000	1	109.8830	0.000	1	111.0857	3.508	11	110.6363	3.017	32	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	4:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[6,6]-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6,6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(C[6,6]C[3x6]2H)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6,6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[6,6]C[3x6]2H)(CC[5,5,6]O)	109.1180	0.000	1	109.1180	0.000	1	109.7935	0.913	2	110.6363	3.017	32	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	4:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[6,6]-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6,6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(C[6,6]C[3x6]C[6,6]C)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6,6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[6,6]C[3x6]C[6,6]C)(CC[5,5,6]O)	110.4690	0.000	1	110.4690	0.000	1	109.7935	0.913	2	110.6363	3.017	32	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	4:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[6]-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(C[6]C[5,6]C[6]H)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[6]C[5,6]C[6]H)(CC[5,5,6]O)	110.7695	0.032	2	110.7695	0.001	2	110.4572	2.388	16	110.6363	3.017	32	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	4:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[6]-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(C[6]C[6,6]C[6]H)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[6]C[6,6]C[6]H)(CC[5,5,6]O)	109.0620	0.000	1	109.0620	0.000	1	110.4572	2.388	16	110.6363	3.017	32	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	4:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[6]-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(C[6]C[6,6a]C[6]C)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[6]C[6,6a]C[6]C)(CC[5,5,6]O)	108.0630	0.000	1	108.0630	0.000	1	110.4572	2.388	16	110.6363	3.017	32	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	4:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[6]-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(C[6]C[6]2C)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[6]C[6]2C)(CC[5,5,6]O)	112.5920	0.000	1	112.5920	0.000	1	110.4572	2.388	16	110.6363	3.017	32	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	4:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[6]-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(C[6]C[6]2H)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[6]C[6]2H)(CC[5,5,6]O)	110.7144	1.503	10	110.7144	2.260	10	110.4572	2.388	16	110.6363	3.017	32	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:2:3:	4:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-3:	C[6]-4:C-3:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO)	O(C[6]C[6a]C[6]2)(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC[6])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(COO){1|C<4>,1|O<1>,2|H<1>}	O(C[6]C[6a]C[6]2)(CC[5,5,6]O)	108.9150	0.000	1	108.9150	0.000	1	110.4572	2.388	16	110.6363	3.017	32	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,5,6]-4:O-2:O-1:	C[3x5,3x6]-4:C[3x5,6,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,5,6]C[3x5,3x6]C[3x5,6,6]H)(OC)(O)	C[5,5,6](C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C)(C[3x5,6,6]C[3,5,5,6]C[4x5,6,6]H)(COO)(H)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[3x5,3x6]C[3x5,6,6]H)(OC)(O)	C[5,5,6](C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C)(C[3x5,6,6]C[3,5,5,6]C[4x5,6,6]H)(COO)(H){3|H<1>,4|C<4>}	O(CC[5,5,6]O)(CH3)	109.5830	0.000	1	109.5830	0.000	1	110.9430	3.699	2	111.2065	1.634	4	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,5,6]-4:O-2:O-1:	C[3x5,3x6]-4:C[3x5,6,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,5,6]C[3x5,3x6]C[3x5,6,6]H)(OC)(O)	C[5,5,6](C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C)(C[3x5,6,6]C[4x5,6,6]C[5,5,6]H)(COO)(H)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[3x5,3x6]C[3x5,6,6]H)(OC)(O)	C[5,5,6](C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C)(C[3x5,6,6]C[4x5,6,6]C[5,5,6]H)(COO)(H){2|C<4>,5|H<1>}	O(CC[5,5,6]O)(CH3)	112.3030	0.000	1	112.3030	0.000	1	110.9430	3.699	2	111.2065	1.634	4	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,5,6]-4:O-2:O-1:	C[3x5,6,6]-4:C[4x5,6,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,5,6]C[3x5,6,6]C[4x5,6,6]H)(OC)(O)	C[5,5,6](C[3x5,6,6]C[4,3x5,6,6]C[3,5,5,6]H)(C[4x5,6,6]C[4,3x5,6]C[4x5,6,6]C)(COO)(H)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[3x5,6,6]C[4x5,6,6]H)(OC)(O)	C[5,5,6](C[3x5,6,6]C[4,3x5,6,6]C[3,5,5,6]H)(C[4x5,6,6]C[4,3x5,6]C[4x5,6,6]C)(COO)(H){2|H<1>,5|C<4>}	O(CC[5,5,6]O)(CH3)	110.7900	0.000	1	110.7900	0.000	1	110.7900	0.000	1	111.2065	1.634	4	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,5,6]-4:O-2:O-1:	C[4,5,5,6]-4:C[3x5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,5,6]C[4,5,5,6]C[3x5,6]H)(OC)(O)	C[5,5,6](C[4,5,5,6]C[4,5,5,6]P[4,5]H)(C[3x5,6]C[4,3x5]C[5,6]C)(COO)(H)	O(CC[5,5,6]O)(CCHH)	C(C[5,5,6]C[4,5,5,6]C[3x5,6]H)(OC)(O)	C[5,5,6](C[4,5,5,6]C[4,5,5,6]P[4,5]H)(C[3x5,6]C[4,3x5]C[5,6]C)(COO)(H){1|C<3>,1|O<2>,1|W<6>,3|C<4>}	O(CC[5,5,6]O)(CCHH)	112.1500	0.000	1	112.1500	0.000	1	112.1500	0.000	1	111.2065	1.634	4	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:3:3:	3:3:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-3:	C[6a]-3:C-3:	C(C[5,5,6]C[5,5]C[5,6]2)(OC[6a])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(COO)	O(C[6a]C[6a,6a]C[6a])(CC[5,5,6]O)	C(C[5,5,6]C[5,5]C[5,6]2)(OC[6a])(O)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(COO){5|H<1>}	O(C[6a]C[6a,6a]C[6a])(CC[5,5,6]O)	111.1360	0.000	1	111.1360	0.000	1	111.1360	0.000	1	111.1360	0.000	1	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]HH)(C[5,6]O[5,6]O)(COO)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,5,6](C[5,5]C[5,5,6,6]HH)(C[5,6]C[5,6,6]HH)(C[5,6]O[5,6]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5,5,6]O)(CH3)	112.9870	0.000	1	112.9870	0.000	1	111.4083	1.940	3	111.2498	1.394	4	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,5,6](C[5,5]C[5,6a]O[5]H)(C[5,6]C[6,6a]C[5]O)(C[5,6]C[5,6a]C[6])(COO)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,5,6](C[5,5]C[5,6a]O[5]H)(C[5,6]C[6,6a]C[5]O)(C[5,6]C[5,6a]C[6])(COO){1|H<1>,1|O<1>,4|C<3>}	O(CC[5,5,6]O)(CH3)	110.6190	0.376	2	110.6190	0.142	2	111.4083	1.940	3	111.2498	1.394	4	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[5,6]-4:C[5,5]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,5,6](C[5,6]C[6,6a]C[5]O)(C[5,5]C[5]O[5]H)(C[5,6]C[5]C[6])(COO)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,5,6](C[5,6]C[6,6a]C[5]O)(C[5,5]C[5]O[5]H)(C[5,6]C[5]C[6])(COO){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	O(CC[5,5,6]O)(CH3)	110.7740	0.000	1	110.7740	0.000	1	110.7740	0.000	1	111.2498	1.394	4	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,5,6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,6]-4:C[5,6]-4:C-3:	C-3:H-1:	C(C[5,5,6]C[5,5,6,6]C[5,6]2)(OH)(O)	C[5,5,6](C[5,5,6,6]C[5,3x6]2H)(C[5,6]C[5,3x6]HH)2(COO)	O(CC[5,5,6]O)(H)	C(C[5,5,6]C[5,5,6,6]C[5,6]2)(OH)(O)	C[5,5,6](C[5,5,6,6]C[5,3x6]2H)(C[5,6]C[5,3x6]HH)2(COO){3|C<4>,4|H<1>}	O(CC[5,5,6]O)(H)	114.4750	0.000	1	114.4750	0.000	1	114.4750	0.000	1	114.4750	0.000	1	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5,6]-4:O-2:O-1:	C[3x5,6]-4:C[5,6]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(OC)(O)	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]HH)(C[5]C[6a]N[5]H)(COO)	O(CC[5,5,6]O)(CH3)	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(OC)(O)	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]HH)(C[5]C[6a]N[5]H)(COO){1|S<4>,3|C<3>,4|H<1>}	O(CC[5,5,6]O)(CH3)	110.8200	0.000	1	110.8200	0.000	1	110.8200	0.000	1	110.8200	0.000	1	110.9793	3.399	128	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-3:C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,5]C[5])(C[5]C[5,5]O)(C[5]C[5]HH)(COO)	O(CC[5,5]O)(CC3)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,5]C[5])(C[5]C[5,5]O)(C[5]C[5]HH)(COO){3|C<4>,4|H<1>}	O(CC[5,5]O)(CC3)	111.0675	0.097	2	111.0675	0.009	2	111.0675	0.009	2	110.5788	1.581	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(COO){3|H<1>,4|C<3>}	O(CC[5,5]O)(CCHH)	111.1610	0.000	1	111.1610	0.000	1	111.3840	0.099	2	110.5788	1.581	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]N[5]O[5]H)(COO){2|H<1>,5|C<3>}	O(CC[5,5]O)(CH3)	111.6070	0.000	1	111.6070	0.000	1	111.3840	0.099	2	110.5788	1.581	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]S[5])(C[5]C[5,6a]HH)(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]S[5])(C[5]C[5,6a]HH)(COO){1|H<1>,2|O<1>,4|C<3>}	O(CC[5,5]O)(CCHH)	111.3540	0.000	1	111.3540	0.000	1	112.6125	3.168	2	110.5788	1.581	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]CH)(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]CH)(COO){1|H<1>,3|C<3>,3|O<1>}	O(CC[5,5]O)(CCHH)	113.8710	0.000	1	113.8710	0.000	1	112.6125	3.168	2	110.5788	1.581	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|H<1>,1|O<1>,3|C<4>}	O(CC[5,5]O)(CH3)	109.4967	0.394	4	109.4967	0.155	4	109.9738	0.794	11	110.5788	1.581	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]S[5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]S[5]HH)(COO){1|H<1>,1|O<1>,3|C<4>}	O(CC[5,5]O)(CH3)	108.9080	0.000	1	108.9080	0.000	1	109.9738	0.794	11	110.5788	1.581	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]CH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5,5]O)(CH3)	110.0820	1.207	3	110.0820	1.457	3	109.9738	0.794	11	110.5788	1.581	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5,5]O)(CH3)	111.0040	0.102	2	111.0040	0.010	2	109.9738	0.794	11	110.5788	1.581	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]S[5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]S[5]HH)(COO){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	O(CC[5,5]O)(CH3)	110.5630	0.000	1	110.5630	0.000	1	109.9738	0.794	11	110.5788	1.581	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:C[3,5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[3,5,5]C[5,6a]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5,5]C[3,5]2C)(C[5]C[5]H)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[3,5,5]C[5,6a]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[3,5,5]C[3,5]2C)(C[5]C[5]H)(COO){2|C<3>,4|H<1>}	O(CC[5,5]O)(CH3)	110.7250	0.000	1	110.7250	0.000	1	110.7250	0.000	1	111.0672	0.256	6	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5]-3:C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]N[5])(C[5,5]C[5]2H)(C[5]O[5]O)(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]N[5])(C[5,5]C[5]2H)(C[5]O[5]O)(COO){2|H<1>,4|C<3>}	O(CC[5,5]O)(CCHH)	111.0260	0.000	1	111.0260	0.000	1	111.0260	0.000	1	111.0672	0.256	6	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]O[5]CH)(C[5]C[5]O)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]O[5]CH)(C[5]C[5]O)(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5]O)(CH3)	111.6030	0.000	1	111.6030	0.000	1	111.1630	0.374	4	111.0672	0.256	6	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]O[5]HH)(C[5]C[5]O)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]O[5]HH)(C[5]C[5]O)(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[5,5]O)(CH3)	111.5190	0.000	1	111.5190	0.000	1	111.1630	0.374	4	111.0672	0.256	6	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO){1|C<4>,2|H<1>,2|O<1>}	O(CC[5,5]O)(CH3)	111.2580	0.000	1	110.7650	0.486	2	111.1630	0.374	4	111.0672	0.256	6	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO){1|C<4>,2|H<1>,3|O<1>}	O(CC[5,5]O)(CH3)	110.2720	0.000	1	110.7650	0.486	2	111.1630	0.374	4	111.0672	0.256	6	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-3:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(C[5]C[5,6]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(C[5]C[5,6]HH)(COO){2|C<4>,3|C<3>}	O(CC[5,5]O)(CH3)	115.0340	0.000	1	115.0340	0.000	1	115.0340	0.000	1	112.0395	2.014	21	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,6a]C[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(COO)	O(CC[5,5]O)(CCCH)	C(C[5,5]C[5,6a]C[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(COO){2|H<1>,5|C<3>}	O(CC[5,5]O)(CCCH)	112.8000	0.074	4	112.8000	0.005	4	112.2850	0.640	6	112.0395	2.014	21	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,6a]C[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5]O[5]O)(C[5]C[5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,6a]C[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5]O[5]O)(C[5]C[5]HH)(COO){3|C<3>,4|H<1>}	O(CC[5,5]O)(CH3)	111.2550	0.000	2	111.2550	0.000	2	112.2850	0.640	6	112.0395	2.014	21	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]O[5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]O[5]HH)(COO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(CC[5,5]O)(CH3)	109.7080	0.000	1	109.7080	0.000	1	111.7204	2.026	14	112.0395	2.014	21	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,3|H<1>}	O(CC[5,5]O)(CH3)	112.3763	0.943	3	111.8874	0.780	8	111.7204	2.026	14	112.0395	2.014	21	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO){1|O<1>,2|C<4>,2|H<1>}	O(CC[5,5]O)(CH3)	111.5940	0.795	5	111.8874	0.780	8	111.7204	2.026	14	112.0395	2.014	21	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]HH)(COO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(CC[5,5]O)(CH3)	110.9830	0.000	1	110.9830	0.000	1	111.7204	2.026	14	112.0395	2.014	21	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)2(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)2(COO){1|O<2>,2|C<3>,5|H<1>}	O(CC[5,5]O)(CH3)	115.1910	0.000	1	115.1910	0.000	1	111.7204	2.026	14	112.0395	2.014	21	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HO)(C[5]S[5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HO)(C[5]S[5]HH)(COO){1|C<4>,1|O<1>,3|H<1>}	O(CC[5,5]O)(CH3)	111.0350	1.142	3	111.0350	1.304	3	111.7204	2.026	14	112.0395	2.014	21	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	3:4:4:3:	4:3:	C[5,5]-4:O-2:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-3:	C[6]-4:C-3:	C(C[5,5]C[5,6a]C[5,5]C[5])(OC[6])(O)	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5]O[5]O)(C[5]C[5]HH)(COO)	O(C[6]C[6]2H)(CC[5,5]O)	C(C[5,5]C[5,6a]C[5,5]C[5])(OC[6])(O)	C[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5]O[5]O)(C[5]C[5]HH)(COO){3|C<3>,4|H<1>}	O(C[6]C[6]2H)(CC[5,5]O)	114.1990	0.000	2	114.1990	0.000	2	114.1990	0.000	2	114.1990	0.000	2	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:2:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(O[5]N[5])(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(O[5]N[5])(COO){1|O<1>,3|C<3>}	O(CC[5,5]O)(CCHH)	107.9340	0.000	1	107.9340	0.000	1	107.8210	0.026	2	107.8210	0.026	2	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:2:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]O)(O[5]C[5])(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]O)(O[5]C[5])(COO){2|C<4>,2|H<1>}	O(CC[5,5]O)(CH3)	107.7080	0.000	1	107.7080	0.000	1	107.8210	0.026	2	107.8210	0.026	2	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[3x5,6]-4:C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[3x5,6]C[5]N[5])(OC)(O)	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]O)(N[5]C[5]H)(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[3x5,6]C[5]N[5])(OC)(O)	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]O)(N[5]C[5]H)(COO){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	O(CC[5,5]O)(CCHH)	109.8490	0.000	1	109.8490	0.000	1	109.8490	0.000	1	110.9179	2.132	51	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5,6]-4:N[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5,6]N[5]2)(OC)(O)	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]C)2(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,5,6]N[5]2)(OC)(O)	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]C)2(COO){2|C<4>,2|O<1>}	O(CC[5,5]O)(CCHH)	109.4635	0.039	2	109.4635	0.002	2	109.6640	0.121	3	110.9179	2.132	51	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5,6]-4:N[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5,6]N[5]2)(OC)(O)	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]H)2(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,5,6]N[5]2)(OC)(O)	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]H)2(COO){2|C<4>,2|O<1>}	O(CC[5,5]O)(CCHH)	110.0650	0.000	1	110.0650	0.000	1	109.6640	0.121	3	110.9179	2.132	51	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5,6a]-3:C[5,6a]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])2(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])2(COO){1|Br<1>,3|H<1>,6|C<3>}	O(CC[5,5]O)(CH3)	112.9490	0.000	1	112.9490	0.000	1	112.9490	0.000	1	110.9179	2.132	51	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]O)(C[5]C[5]C)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]O)(C[5]C[5]C)(COO){2|H<1>,3|C<3>}	O(CC[5,5]O)(CH3)	112.8570	1.143	2	112.8570	1.306	2	112.6187	0.823	3	110.9179	2.132	51	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]N)(C[5]O[5]O)(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]N)(C[5]O[5]O)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[5,5]O)(CCHH)	112.1420	0.000	1	112.1420	0.000	1	112.6187	0.823	3	110.9179	2.132	51	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]C)(N[5]C[5]H)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]C)(N[5]C[5]H)(COO){1|H<1>,3|C<3>}	O(CC[5,5]O)(CH3)	109.9970	0.000	1	109.9970	0.000	1	111.1880	2.837	2	110.9179	2.132	51	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]C[5]H)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]C[5]H)(COO){1|C<3>,1|O<1>,3|H<1>}	O(CC[5,5]O)(CH3)	112.3790	0.000	1	112.3790	0.000	1	111.1880	2.837	2	110.9179	2.132	51	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]N[5,5]C[5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]H)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]N[5,5]C[5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]H)(COO){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O(CC[5,5]O)(CH3)	110.0730	0.000	1	110.0730	0.000	1	110.0730	0.000	1	110.9179	2.132	51	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO){2|C<4>,2|O<1>}	O(CC[5,5]O)(CCHH)	110.8294	1.350	22	110.7475	2.369	31	110.8679	2.108	40	110.9179	2.132	51	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO){2|H<1>,2|O<1>}	O(CC[5,5]O)(CCHH)	110.5473	2.009	9	110.7475	2.369	31	110.8679	2.108	40	110.9179	2.132	51	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]H)2(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]H)2(COO){2|C<4>,2|O<1>}	O(CC[5,5]O)(CCHH)	111.2828	1.070	9	111.2828	1.145	9	110.8679	2.108	40	110.9179	2.132	51	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,5]N[5,5]C[5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]CH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]N[5,5]C[5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]CH)(COO){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	O(CC[5,5]O)(CH3)	111.2990	0.000	1	111.2990	0.000	1	111.2990	0.000	1	111.2055	0.699	14	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5]N[5,5]H)(C[5]C[5]HH)(COO)	O(CC[5,5]O)(CCCH)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5]N[5,5]H)(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,4|H<1>}	O(CC[5,5]O)(CCCH)	111.0555	0.681	2	111.0555	0.464	2	111.5827	1.066	3	111.2055	0.699	14	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]H)(C[5]C[5]HH)(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]H)(C[5]C[5]HH)(COO){2|H<1>,5|C<3>}	O(CC[5,5]O)(CCHH)	112.6370	0.000	1	112.6370	0.000	1	111.5827	1.066	3	111.2055	0.699	14	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5]-4:C[5,5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]N[5]H)(C[5,5]C[5]2)(C[5]S[5]HH)(COO)	O(CC[5,5]O)(CC3)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]N[5]H)(C[5,5]C[5]2)(C[5]S[5]HH)(COO){1|S<4>,2|C<3>,3|H<1>}	O(CC[5,5]O)(CC3)	110.4940	0.472	2	110.4940	0.223	2	110.4940	0.223	2	111.2055	0.699	14	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5]-4:N[5,5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[5,5]HH)(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[5,5]HH)(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|O<1>,2|C<3>,2|C<4>}	O(CC[5,5]O)(CH3)	111.6955	1.372	2	111.6955	1.884	2	111.2302	0.754	8	111.2055	0.699	14	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5]-4:N[5,5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)(COO){1|O<1>,4|C<3>,4|H<1>}	O(CC[5,5]O)(CH3)	111.8680	0.694	2	111.8680	0.482	2	111.2302	0.754	8	111.2055	0.699	14	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5]-4:N[5,5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]O[5]CH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	O(CC[5,5]O)(CH3)	110.4520	0.298	2	110.4520	0.089	2	111.2302	0.754	8	111.2055	0.699	14	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5]-4:N[5,5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	O(CC[5,5]O)(CH3)	111.1850	0.000	1	111.1850	0.000	1	111.2302	0.754	8	111.2055	0.699	14	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:3:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5]-4:N[5,5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]S[5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]S[5]HH)(COO){1|C<4>,2|C<3>,3|H<1>,3|O<1>}	O(CC[5,5]O)(CH3)	110.6260	0.000	1	110.6260	0.000	1	111.2302	0.754	8	111.2055	0.699	14	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5,5]C[5,5,6]C[5]N[5])(OC)(O)	C[5,5](C[5,5,6]C[5,6]2H)(C[5]N[5]HH)(N[5]N[5])(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5,6]C[5]N[5])(OC)(O)	C[5,5](C[5,5,6]C[5,6]2H)(C[5]N[5]HH)(N[5]N[5])(COO){1|C<3>,2|C<4>,3|H<1>}	O(CC[5,5]O)(CH3)	111.9342	0.277	4	111.9342	0.077	4	111.9342	0.077	4	111.6568	0.978	12	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]C[5,6a]CH)(N[5]C[5])(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]O[5]H)(C[5]C[5,6a]CH)(N[5]C[5])(COO){1|H<1>,2|C<3>}	O(CC[5,5]O)(CCHH)	112.5100	0.000	1	112.5100	0.000	1	112.3785	0.035	2	111.6568	0.978	12	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]CH)(N[5]N[5])(COO)	O(CC[5,5]O)(CC3)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2C)(C[5]N[5]CH)(N[5]N[5])(COO){1|C<4>,4|H<1>}	O(CC[5,5]O)(CC3)	112.2470	0.000	1	112.2470	0.000	1	112.3785	0.035	2	111.6568	0.978	12	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5,5,6]O[5]H)(C[5]C[5,5,6]HH)(O[5]C[5])(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5,5,6]O[5]H)(C[5]C[5,5,6]HH)(O[5]C[5])(COO){2|H<1>,4|C<4>}	O(CC[5,5]O)(CH3)	111.8240	0.000	1	111.8240	0.000	1	111.2313	1.611	6	111.6568	0.978	12	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]C[6a]O)(O[5]C[5])(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]C[6a]O)(O[5]C[5])(COO){1|O<1>,2|H<1>,4|C<3>}	O(CC[5,5]O)(CH3)	111.6555	0.029	2	111.6555	0.001	2	111.2313	1.611	6	111.6568	0.978	12	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5]2O)(C[5]O[5]HH)(O[5]C[5])(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5]2O)(C[5]O[5]HH)(O[5]C[5])(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5,5]O)(CH3)	109.1110	0.000	1	109.1110	0.000	1	111.2313	1.611	6	111.6568	0.978	12	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HH)(O[5]C[5])(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]C)(C[5]O[5]HH)(O[5]C[5])(COO){1|O<1>,2|C<4>}	O(CC[5,5]O)(CH3)	110.4270	0.000	1	110.4270	0.000	1	111.2313	1.611	6	111.6568	0.978	12	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:2:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CO)(O[5]C[5])(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CO)(O[5]C[5])(COO){1|O<1>,4|H<1>}	O(CC[5,5]O)(CH3)	112.7150	0.000	1	112.7150	0.000	1	111.2313	1.611	6	111.6568	0.978	12	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:1:	3:1:	C[5,5]-4:O-2:O-1:	C[3,5,5]-4:C[3x5]-4:C-3:H-1:	C-3:H-1:	C(C[5,5]C[3,5,5]C[3x5]H)(OH)(O)	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(COO)(H)	O(CC[5,5]O)(H)	C(C[5,5]C[3,5,5]C[3x5]H)(OH)(O)	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(COO)(H){1|C<3>,1|N<4>,4|H<1>}	O(CC[5,5]O)(H)	115.8370	0.000	1	115.8370	0.000	1	115.8370	0.000	1	115.8370	0.000	1	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:N[5,5,6]-3:C-3:	C-3:C-4:	C(C[5,5]N[5,5,6]C[5,5]2)(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)2(N[5,5,6]C[5,6]2)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]N[5,5,6]C[5,5]2)(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)2(N[5,5,6]C[5,6]2)(COO){2|C<3>,2|C<4>,2|N<3>,2|O<1>,4|H<1>}	O(CC[5,5]O)(CH3)	111.9730	0.000	1	111.9730	0.000	1	111.9730	0.000	1	111.1452	1.703	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:N[5,5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]2N[5,5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)2(N[5,5]C[5]2)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]2N[5,5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)2(N[5,5]C[5]2)(COO){2|N<3>,2|O<1>,4|C<3>,4|H<1>}	O(CC[5,5]O)(CH3)	109.5253	1.271	3	109.5253	1.615	3	109.5253	1.615	3	111.1452	1.703	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HO)(C[5]C[5]C)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HO)(C[5]C[5]C)(COO){2|H<1>,3|C<3>}	O(CC[5,5]O)(CH3)	112.5880	0.000	1	112.5880	0.000	1	111.1664	2.337	5	111.1452	1.703	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]O)(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]O)(COO){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	O(CC[5,5]O)(CCHH)	109.4450	0.000	1	109.4450	0.000	1	111.1664	2.337	5	111.1452	1.703	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]O)(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]O)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[5,5]O)(CCHH)	110.4200	0.191	2	110.4200	0.036	2	111.1664	2.337	5	111.1452	1.703	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HH)(C[5]C[5]H)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HH)(C[5]C[5]H)(COO){1|H<1>,2|C<3>}	O(CC[5,5]O)(CH3)	112.9590	0.000	1	112.9590	0.000	1	111.1664	2.337	5	111.1452	1.703	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[6a]C[5]H)(N[5]C[5,6a]C)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[6a]C[5]H)(N[5]C[5,6a]C)(COO){2|H<1>,5|C<3>}	O(CC[5,5]O)(CH3)	111.7450	0.000	1	111.7450	0.000	1	111.8295	0.558	6	111.1452	1.703	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]N[5]C)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]N[5]C)(COO){2|C<3>,5|H<1>}	O(CC[5,5]O)(CH3)	111.3310	0.000	1	111.3310	0.000	1	111.8295	0.558	6	111.1452	1.703	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(N[5]N[5]H)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(N[5]N[5]H)(COO){1|C<3>,3|H<1>}	O(CC[5,5]O)(CH3)	113.0170	0.000	1	113.0170	0.000	1	111.8295	0.558	6	111.1452	1.703	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(N[5]N[5]H)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(N[5]N[5]H)(COO){1|C<3>,3|H<1>}	O(CC[5,5]O)(CH3)	110.8220	0.000	1	110.8220	0.000	1	111.8295	0.558	6	111.1452	1.703	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]S[5]HH)(N[5]C[5]H)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]S[5]HH)(N[5]C[5]H)(COO){1|C<3>,5|H<1>}	O(CC[5,5]O)(CH3)	111.9090	0.000	1	111.9090	0.000	1	111.8295	0.558	6	111.1452	1.703	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]N)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]N)(COO){1|O<1>,4|H<1>}	O(CC[5,5]O)(CH3)	112.1530	0.000	1	112.1530	0.000	1	111.8295	0.558	6	111.1452	1.703	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5]-4:C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]O[5]O)(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]O[5]O)(COO){3|C<3>,3|H<1>}	O(CC[5,5]O)(CCHH)	110.5580	0.000	1	110.5580	0.000	1	111.0550	0.494	2	111.1452	1.703	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:3:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5]-4:C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]O[5]O)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]O[5]O)(COO){3|C<3>,3|H<1>}	O(CC[5,5]O)(CH3)	111.5520	0.000	1	111.5520	0.000	1	111.0550	0.494	2	111.1452	1.703	17	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[3x5]-4:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[3x5]C[5]2)(OC)(O)	C[5,5](C[3x5]C[5,5]C[5]N[5])(C[5]C[5]O[5]H)(C[5]C[5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[3x5]C[5]2)(OC)(O)	C[5,5](C[3x5]C[5,5]C[5]N[5])(C[5]C[5]O[5]H)(C[5]C[5]HH)(COO){1|Fe<10>,1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O(CC[5,5]O)(CH3)	112.8060	0.000	1	112.8060	0.000	1	112.2402	0.332	6	112.2198	0.623	16	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[3x5]-4:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[3x5]C[5]2)(OC)(O)	C[5,5](C[3x5]C[5,5]C[5]N[5])(C[5]C[6a]O[5]H)(C[5]C[5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[3x5]C[5]2)(OC)(O)	C[5,5](C[3x5]C[5,5]C[5]N[5])(C[5]C[6a]O[5]H)(C[5]C[5]HH)(COO){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	O(CC[5,5]O)(CH3)	112.0680	0.407	2	112.0680	0.166	2	112.2402	0.332	6	112.2198	0.623	16	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[3x5]-4:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[3x5]C[5]2)(OC)(O)	C[5,5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[4]O[5]H)(C[5]C[5,5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[3x5]C[5]2)(OC)(O)	C[5,5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[4]O[5]H)(C[5]C[5,5]HH)(COO){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O(CC[5,5]O)(CH3)	111.9875	0.951	2	111.9875	0.905	2	112.2402	0.332	6	112.2198	0.623	16	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[3x5]-4:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[3x5]C[5]2)(OC)(O)	C[5,5](C[3x5]C[5,6a]C[5,5]N[5,5])(C[5]C[4]O[5]H)(C[5]C[5,5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[3x5]C[5]2)(OC)(O)	C[5,5](C[3x5]C[5,6a]C[5,5]N[5,5])(C[5]C[4]O[5]H)(C[5]C[5,5]HH)(COO){1|N<3>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	O(CC[5,5]O)(CH3)	112.5240	0.000	1	112.5240	0.000	1	112.2402	0.332	6	112.2198	0.623	16	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[4x5]-4:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[4x5]C[5]2)(OC)(O)	C[5,5](C[4x5]C[3x5]C[5,5]2)(C[5]C[5,5]HH)(C[5]C[5]HH)(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[4x5]C[5]2)(OC)(O)	C[5,5](C[4x5]C[3x5]C[5,5]2)(C[5]C[5,5]HH)(C[5]C[5]HH)(COO){1|C<3>,4|C<4>,6|H<1>}	O(CC[5,5]O)(CCHH)	112.6280	0.000	1	112.6280	0.000	1	112.6280	0.000	1	112.2198	0.623	16	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,5a]C[5]O)(C[5]C[5,5a]HH)(C[5]C[5]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,5a]C[5]O)(C[5]C[5,5a]HH)(C[5]C[5]HH)(COO){1|C<3>,1|N<3>,4|H<1>}	O(CC[5,5]O)(CH3)	113.5920	0.615	2	113.5920	0.378	2	112.1608	0.936	9	112.2198	0.623	16	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,5a]N[5,6]H)(C[5]C[5,6]C[6a]H)(C[5]N[5,5a]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,5a]N[5,6]H)(C[5]C[5,6]C[6a]H)(C[5]N[5,5a]HH)(COO){1|H<1>,2|C<4>,4|C<3>}	O(CC[5,5]O)(CH3)	111.5070	0.202	2	111.5070	0.041	2	112.1608	0.936	9	112.2198	0.623	16	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,5a]N[5]H)(C[5]C[6a]O[5]H)(C[5]N[5,5a]HH)(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,5a]N[5]H)(C[5]C[6a]O[5]H)(C[5]N[5,5a]HH)(COO){5|C<3>}	O(CC[5,5]O)(CH3)	112.4620	0.000	1	112.4620	0.000	1	112.1608	0.936	9	112.2198	0.623	16	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]HH)(C[5]C[5]HH)(COO)	O(CC[5,5]O)(CC3)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]HH)(C[5]C[5]HH)(COO){2|H<1>,3|C<3>}	O(CC[5,5]O)(CC3)	111.6440	0.000	1	111.6440	0.000	1	112.1608	0.936	9	112.2198	0.623	16	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(COO){2|C<3>,6|H<1>}	O(CC[5,5]O)(CH3)	112.0980	0.000	1	112.0980	0.000	1	112.1608	0.936	9	112.2198	0.623	16	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]HH)2(COO)	O(CC[5,5]O)(CH3)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]N[5]C)(C[5]C[5]HH)2(COO){1|C<4>,1|O<2>,3|H<1>}	O(CC[5,5]O)(CH3)	112.2070	0.000	1	112.2070	0.000	1	112.1608	0.936	9	112.2198	0.623	16	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,5]	O	4:2:1:	4:4:4:3:	3:4:	C[5,5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)	O(CC[5,5]O)(CCHH)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO){1|H<1>,1|S<4>,5|C<3>}	O(CC[5,5]O)(CCHH)	110.8380	0.000	1	110.8380	0.000	1	112.1608	0.936	9	112.2198	0.623	16	111.3051	2.121	159	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:2:1:	4:3:4:3:	3:4:	C[5,6,6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(OC)(O)	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]H)(C[5,6]C[5,5,6]O)(C[6]C[6]HO)(COO)	O(CC[5,6,6]O)(CH3)	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(OC)(O)	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]H)(C[5,6]C[5,5,6]O)(C[6]C[6]HO)(COO){2|C<4>,6|H<1>}	O(CC[5,6,6]O)(CH3)	111.2995	0.911	2	111.2995	0.831	2	111.2995	0.831	2	111.2995	0.831	2	111.7531	1.103	9	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,6,6]-4:O-2:O-1:	C[3x6]-4:C[5,6,6]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5,6,6]C[5,6,6]C[3x6]O[5])(OC)(O)	C[5,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[5,6,6]C[3x6]O[5]H)(O[5]C[5])(COO)	O(CC[5,6,6]O)(CH3)	C(C[5,6,6]C[5,6,6]C[3x6]O[5])(OC)(O)	C[5,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[5,6,6]C[3x6]O[5]H)(O[5]C[5])(COO){1|Br<1>,1|H<1>,1|N<3>,2|C<3>,2|C<4>}	O(CC[5,6,6]O)(CH3)	111.6600	0.000	1	111.6600	0.000	1	111.6600	0.000	1	111.6225	1.000	4	111.7531	1.103	9	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,6,6]-4:O-2:O-1:	C[5,3x6]-4:C[6,6]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5,6,6]C[5,3x6]C[6,6]O[5])(OC)(O)	C[5,6,6](C[5,3x6]C[5,6a]C[6,6]2)(C[6,6]C[3x6]HH)(O[5]C[5,6a])(COO)	O(CC[5,6,6]O)(CH3)	C(C[5,6,6]C[5,3x6]C[6,6]O[5])(OC)(O)	C[5,6,6](C[5,3x6]C[5,6a]C[6,6]2)(C[6,6]C[3x6]HH)(O[5]C[5,6a])(COO){1|C<4>,3|C<3>,5|H<1>}	O(CC[5,6,6]O)(CH3)	111.4505	1.686	2	111.4505	2.844	2	111.4505	2.844	2	111.6225	1.000	4	111.7531	1.103	9	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,6,6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,6]-4:O[6]-2:C-3:	C-3:C-4:	C(C[5,6,6]C[5,5,6,6]C[5,6]O[6])(OC)(O)	C[5,6,6](C[5,5,6,6]C[5,6,6]O[5,5]C)(C[5,6]C[5,5,6]FF)(O[6]C[6])(COO)	O(CC[5,6,6]O)(CCHH)	C(C[5,6,6]C[5,5,6,6]C[5,6]O[6])(OC)(O)	C[5,6,6](C[5,5,6,6]C[5,6,6]O[5,5]C)(C[5,6]C[5,5,6]FF)(O[6]C[6])(COO){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(CC[5,6,6]O)(CCHH)	111.9290	0.000	1	111.9290	0.000	1	111.9290	0.000	1	111.6225	1.000	4	111.7531	1.103	9	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6,6]-4:O-2:O-1:	C[4,5,6,6]-4:C[5,5,6,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6,6]C[4,5,6,6]C[5,5,6,6]H)(OC)(O)	C[5,6,6](C[4,5,6,6]C[4,5,5,6]C[4,5,6]H)(C[5,5,6,6]C[5,5,6,6]C[5,5]H)(COO)(H)	O(CC[5,6,6]O)(CH3)	C(C[5,6,6]C[4,5,6,6]C[5,5,6,6]H)(OC)(O)	C[5,6,6](C[4,5,6,6]C[4,5,5,6]C[4,5,6]H)(C[5,5,6,6]C[5,5,6,6]C[5,5]H)(COO)(H){1|C<3>,3|C<4>,4|H<1>}	O(CC[5,6,6]O)(CH3)	110.6310	0.000	1	110.6310	0.000	1	110.6310	0.000	1	110.6310	0.000	1	111.7531	1.103	9	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C[6,6]-4:C-3:	C-3:C-4:	C(C[5,6,6]C[5,6]2C[6,6])(OC)(O)	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[6,6]C[6]O[6]O)(COO)	O(CC[5,6,6]O)(CH3)	C(C[5,6,6]C[5,6]2C[6,6])(OC)(O)	C[5,6,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(C[6,6]C[6]O[6]O)(COO){1|O<2>,5|C<4>,6|H<1>}	O(CC[5,6,6]O)(CH3)	113.0290	0.000	2	113.0290	0.000	2	113.0290	0.000	2	113.0290	0.000	2	111.7531	1.103	9	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	2:2:4:3:	3:4:	C[5,6]-4:O-2:O-1:	O[5,6]-2:S[6]-2:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]O[5,6]C[5]S[6])(OC)(O)	C[5,6](O[5,6]C[5,6])(S[6]C[6,6a])(C[5]C[5]HO)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]O[5,6]C[5]S[6])(OC)(O)	C[5,6](O[5,6]C[5,6])(S[6]C[6,6a])(C[5]C[5]HO)(COO){1|C<3>,1|O<2>,3|H<1>}	O(CC[5,6]O)(CH3)	110.6385	1.593	2	110.6385	2.538	2	110.6385	2.538	2	110.6385	2.538	2	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	2:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	O[5,6]-2:C[5]-4:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	C[5,6](O[5,6]C[5,6])(C[5]O[5]CH)(C[6]C[6]O)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	C[5,6](O[5,6]C[5,6])(C[5]O[5]CH)(C[6]C[6]O)(COO){2|C<4>,2|H<1>}	O(CC[5,6]O)(CCHH)	109.0790	0.000	1	109.0790	0.000	1	109.0790	0.000	1	109.0790	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	2:4:3:3:	4:3:	C[5,6]-4:O-2:O-1:	O[5,6]-2:C[5]-4:C[6]-3:C-3:	C[5,6]-4:C-3:	C(C[5,6]O[5,6]C[5]C[6])(OC[5,6])(O)	C[5,6](O[5,6]C[5,5,6])(C[5]C[5,5]HH)(C[6]C[6]N)(COO)	O(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]O)	C(C[5,6]O[5,6]C[5]C[6])(OC[5,6])(O)	C[5,6](O[5,6]C[5,5,6])(C[5]C[5,5]HH)(C[6]C[6]N)(COO){3|C<4>,3|H<1>}	O(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]O)	108.8640	0.000	1	108.8640	0.000	1	108.8640	0.000	1	108.8640	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	2:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	O[5,6]-2:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	C[5,6](O[5,6]C[5,6])(C[5]O[5]CH)(C[6]C[6]CO)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	C[5,6](O[5,6]C[5,6])(C[5]O[5]CH)(C[6]C[6]CO)(COO){2|C<4>,2|H<1>}	O(CC[5,6]O)(CH3)	112.0590	0.000	1	112.0590	0.000	1	112.0590	0.000	1	112.0590	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:2:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-3:O[5]-2:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6]C[5,6a]C[6])(O[5]C[5,6a])(C[6]C[6]CH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6]C[5,6a]C[6])(O[5]C[5,6a])(C[6]C[6]CH)(COO){3|C<3>,3|H<1>}	O(CC[5,6]O)(CH3)	111.7810	0.000	1	111.7810	0.000	1	111.7810	0.000	1	111.7810	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:3:3:3:	3:4:	C[5,6]-4:O-2:O-1:	N[5a,6]-3:C[5,6a]-3:N[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6a]N[5a,6]N[5,6])(OC)(O)	C[5,6](N[5a,6]C[5a,6,6a]C[5a])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[6]S[5])(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6a]N[5a,6]N[5,6])(OC)(O)	C[5,6](N[5a,6]C[5a,6,6a]C[5a])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[6]S[5])(COO){2|H<1>,3|O<1>,5|C<3>}	O(CC[5,6]O)(CH3)	111.1680	0.000	1	111.1680	0.000	1	111.1680	0.000	1	111.1680	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:3:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]C[5a,6]N[5,6]C[5])(OC)(O)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5a,6]N[5,6]C[5])(OC)(O)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]O)(CH3)	111.0630	0.000	1	111.0630	0.000	1	111.0630	0.000	1	111.0630	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:2:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5a,6]-3:C[5,6]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5,6]C[5a,6]C[5,6]O[5])(OC)(O)	C[5,6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5]C[6]H)(O[5]C[5])(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5a,6]C[5,6]O[5])(OC)(O)	C[5,6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5]C[6]H)(O[5]C[5])(COO){1|C<2>,1|H<1>,1|N<3>,1|O<2>,4|C<3>}	O(CC[5,6]O)(CH3)	111.2350	0.000	1	111.2350	0.000	1	111.2350	0.000	1	110.4945	1.097	2	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:2:3:	3:4:	C[5,6]-4:O-2:O-1:	N[5,6]-3:C[5]-4:N[6]-2:C-3:	C-3:C-4:	C(C[5,6]N[5,6]C[5]N[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(N[6]N[6])(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]N[5,6]C[5]N[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(N[6]N[6])(COO){1|C<3>,2|H<1>,3|O<1>}	O(CC[5,6]O)(CH3)	109.7540	0.000	1	109.7540	0.000	1	109.7540	0.000	1	110.4945	1.097	2	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-3:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6])(C[5,6]C[5,5,6]C[5]C)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6])(C[5,6]C[5,5,6]C[5]C)(COO)(H){1|C<4>,2|C<3>,5|H<1>}	O(CC[5,6]O)(CH3)	110.5250	0.000	1	110.5250	0.000	1	110.5250	0.000	1	110.5250	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6,6a]-3:C[6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6,6a]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6,6a]HH)(C[5]N[5]O)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6,6a]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6,6a]HH)(C[5]N[5]O)(COO){1|C<4>,1|N<2>,3|C<3>}	O(CC[5,6]O)(CCHH)	110.4280	0.000	1	111.2350	1.302	2	111.2350	1.302	2	110.4990	1.212	6	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6,6a]-3:C[6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6,6a]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6,6a]HH)(C[5]N[5]O)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6,6a]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6,6a]HH)(C[5]N[5]O)(COO){1|C<4>,4|C<3>}	O(CC[5,6]O)(CCHH)	112.0420	0.000	1	111.2350	1.302	2	111.2350	1.302	2	110.4990	1.212	6	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6a]C[5,6]C[6])(OC)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6]C[6]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6a]C[5,6]C[6])(OC)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6]C[6]O)(COO){1|C<3>,1|C<4>,1|N<2>,7|H<1>}	O(CC[5,6]O)(CH3)	110.2510	0.000	1	110.2510	0.000	1	110.2510	0.000	1	110.4990	1.212	6	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[6,6a]-3:C[5,6]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5,6]C[6,6a]C[5,6]N[5])(OC)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(N[5]C[6a]C[5])(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[6,6a]C[5,6]N[5])(OC)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(N[5]C[6a]C[5])(COO){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5,6]O)(CH3)	109.4270	0.000	1	109.4270	0.000	1	109.4270	0.000	1	110.4990	1.212	6	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	N[5,6]-3:C[5]-4:N[6]-3:C-3:	C-3:C-4:	C(C[5,6]N[5,6]C[5]N[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(N[6]N[6]H)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]N[5,6]C[5]N[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(N[6]N[6]H)(COO){1|C<3>,2|H<1>,3|O<1>}	O(CC[5,6]O)(CH3)	109.3160	0.000	1	109.3160	0.000	1	109.3160	0.000	1	110.4990	1.212	6	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	N[5,6]-3:C[6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5,6a]C[6])(C[6]C[6a]C[6]H)(C[5]C[5,6a]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5,6a]C[6])(C[6]C[6a]C[6]H)(C[5]C[5,6a]O)(COO){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	O(CC[5,6]O)(CH3)	111.5300	0.000	1	111.5300	0.000	1	111.5300	0.000	1	110.4990	1.212	6	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6,6a]-3:C[5]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6,6a]C[5]C[6])(OH)(O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6,6a]C[5]C[6])(OH)(O)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5,6]O)(H)	112.4640	0.000	1	112.4640	0.000	1	112.4640	0.000	1	112.4640	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6,6]-3:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6]C[5,6]N[6,6])(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6]C[5,6]N[6,6])(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<3>,3|C<4>,3|H<1>}	O(CC[5,6]O)(CCHH)	111.7030	0.000	1	111.7030	0.000	1	111.7030	0.000	1	111.6315	0.934	17	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,5|H<1>}	O(CC[5,6]O)(CH3)	112.0760	0.000	1	112.0760	0.000	1	111.6844	0.932	8	111.6315	0.934	17	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|O<2>,3|C<4>,4|H<1>}	O(CC[5,6]O)(CH3)	111.6740	0.000	1	111.6740	0.000	1	111.6844	0.932	8	111.6315	0.934	17	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]O)(CCHH)	112.3200	0.000	1	112.3200	0.000	1	111.6844	0.932	8	111.6315	0.934	17	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5])(C[5]C[6a]O[5]H)(C[6]N[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5])(C[5]C[6a]O[5]H)(C[6]N[6]HH)(COO){1|S<4>,4|C<3>}	O(CC[5,6]O)(CH3)	111.8300	0.000	1	111.8300	0.000	1	111.6844	0.932	8	111.6315	0.934	17	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5])(C[5]C[6a]O[5]H)(C[6]O[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5])(C[5]C[6a]O[5]H)(C[6]O[6]HH)(COO){4|C<3>}	O(CC[5,6]O)(CH3)	112.4330	0.460	2	112.4330	0.211	2	111.6844	0.932	8	111.6315	0.934	17	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5,6]O)(CH3)	110.3545	1.036	2	110.3545	1.073	2	111.6844	0.932	8	111.6315	0.934	17	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-3:C[6]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(C[5]C[5]CH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(C[5]C[5]CH)(COO){1|O<2>,3|C<4>,4|H<1>}	O(CC[5,6]O)(CH3)	111.6845	0.237	2	111.6845	0.056	2	111.6845	0.056	2	111.6315	0.934	17	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]C[6,6a]C[5,6]C[5])(OC)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5a]N[6]H)(C[5]C[5,5a]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[6,6a]C[5,6]C[5])(OC)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5a]N[6]H)(C[5]C[5,5a]HH)(COO){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	O(CC[5,6]O)(CCHH)	111.8060	0.000	1	111.8060	0.000	1	112.6210	1.328	2	111.6315	0.934	17	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]C[6,6a]C[5,6]C[5])(OC)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]O)(C[5]C[5]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[6,6a]C[5,6]C[5])(OC)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]O)(C[5]C[5]HH)(COO){2|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]O)(CCHH)	113.4360	0.000	1	113.4360	0.000	1	112.6210	1.328	2	111.6315	0.934	17	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[6a]-3:C[5,6]-4:C[5,6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]2C[6a])(OC)(O)	C[5,6](C[6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]2C[6a])(OC)(O)	C[5,6](C[6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(COO){1|Cl<1>,1|O<1>,2|C<3>,3|C<4>,3|H<1>}	O(CC[5,6]O)(CH3)	111.3270	0.000	1	111.3270	0.000	1	111.3270	0.000	1	111.6315	0.934	17	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<4>,5|H<1>}	O(CC[5,6]O)(CH3)	111.7860	0.000	1	111.7860	0.000	1	111.5975	0.071	2	111.6315	0.934	17	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CCCH)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<3>,7|H<1>}	O(CC[5,6]O)(CCCH)	111.4090	0.000	1	111.4090	0.000	1	111.5975	0.071	2	111.6315	0.934	17	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	3:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	N[5,6]-3:C[6]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,4|H<1>}	O(CC[5,6]O)(CH3)	109.4240	0.000	1	109.4240	0.000	1	109.4240	0.000	1	111.6315	0.934	17	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:2:2:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:O[6]-2:O[5]-2:C-3:	C-3:C-4:	C(C[5,6]C[5,6]O[5]O[6])(OC)(O)	C[5,6](C[5,6]C[5,6]CH)(O[6]C[6,6a])(O[5]N[5])(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]O[5]O[6])(OC)(O)	C[5,6](C[5,6]C[5,6]CH)(O[6]C[6,6a])(O[5]N[5])(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5,6]O)(CCHH)	112.3180	0.000	1	112.3180	0.000	1	112.3180	0.000	1	112.3180	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:2:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5]-4:O[5,6]-2:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5]O[5,6]C[6])(OC)(O)	C[5,6](C[5,5]C[5,5]C[5]O[5])(O[5,6]C[5,5,6])(C[6]C[6]O)(COO)	O(CC[5,6]O)(CC3)	C(C[5,6]C[5,5]O[5,6]C[6])(OC)(O)	C[5,6](C[5,5]C[5,5]C[5]O[5])(O[5,6]C[5,5,6])(C[6]C[6]O)(COO){2|C<3>,3|H<1>,4|C<4>}	O(CC[5,6]O)(CC3)	109.2560	0.000	1	109.2560	0.000	1	109.2560	0.000	1	109.7916	1.294	5	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:2:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:O[5,6]-2:C[5]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6,6]O[5,6]C[5])(OC)(O)	C[5,6](C[5,6,6]C[5,6,6]C[6]O[5])(O[5,6]C[5,5,6])(C[5]C[5]O)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6,6]O[5,6]C[5])(OC)(O)	C[5,6](C[5,6,6]C[5,6,6]C[6]O[5])(O[5,6]C[5,5,6])(C[5]C[5]O)(COO){1|O<2>,4|H<1>,5|C<4>}	O(CC[5,6]O)(CCHH)	110.6510	0.000	1	110.6510	0.000	1	110.6510	0.000	1	109.7916	1.294	5	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:2:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5]-4:O[5,6]-2:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5]C[6a]C[5]H)(O[5,6]C[5,6])(C[6]C[6]O)(COO)	O(CC[5,6]O)(CC3)	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5]C[6a]C[5]H)(O[5,6]C[5,6])(C[6]C[6]O)(COO){2|C<4>,2|H<1>,3|C<3>}	O(CC[5,6]O)(CC3)	108.8850	0.536	2	108.8850	0.287	2	108.8850	0.287	2	109.7916	1.294	5	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:2:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[6]-4:O[5,6]-2:C[5]-3:C-3:	C-3:C-4:	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	C[5,6](C[6]C[6]N[5]H)(O[5,6]C[5,6])(C[5]C[5]C)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	C[5,6](C[6]C[6]N[5]H)(O[5,6]C[5,6])(C[5]C[5]C)(COO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[5,6]O)(CH3)	111.2810	0.000	1	111.2810	0.000	1	111.2810	0.000	1	109.7916	1.294	5	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:2:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:O[5]-2:C-3:	C-3:H-1:	C(C[5,6]C[5,6]C[6]O[5])(OH)(O)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]H)(O[5]C[5])(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[6]O[5])(OH)(O)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]H)(O[5]C[5])(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5,6]O)(H)	112.3260	0.000	1	112.3260	0.000	1	112.3260	0.000	1	112.3260	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(COO)(H)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(COO)(H){5|C<3>}	O(CC[5,6]O)(CCHH)	112.4680	0.000	1	112.4680	0.000	1	111.1775	3.331	2	112.7242	4.300	4	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]C)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]C)(COO)(H){1|Re<7>,1|C<3>,1|C<5>,1|H<1>}	O(CC[5,6]O)(CH3)	109.8870	0.000	1	109.8870	0.000	1	111.1775	3.331	2	112.7242	4.300	4	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:N[5,6]-3:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]N[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]N[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO)(H){1|C<3>,4|H<1>}	O(CC[5,6]O)(CH3)	114.2570	0.000	1	114.2570	0.000	1	114.2710	0.000	2	112.7242	4.300	4	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:N[5,6]-3:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]N[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]O)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]N[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]O)(COO)(H){1|C<3>,4|H<1>}	O(CC[5,6]O)(CH3)	114.2850	0.000	1	114.2850	0.000	1	114.2710	0.000	2	112.7242	4.300	4	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:1:	4:3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:H-1:	C[5]-4:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC[5])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(COO)(H)	O(C[5]C[5,5]C[5]H)(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC[5])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C)(COO)(H){1|C<3>,4|H<1>}	O(C[5]C[5,5]C[5]H)(CC[5,6]O)	110.4185	0.750	2	110.4185	0.563	2	110.4185	0.563	2	109.6653	1.983	3	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:1:	4:3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:N[5,6]-3:C-3:H-1:	C[5,6]-4:C-3:	C(C[5,6]C[5,5,6]N[5,6]H)(OC[5,6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO)(H)	O(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]O)	C(C[5,6]C[5,5,6]N[5,6]H)(OC[5,6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO)(H){1|C<3>,4|H<1>}	O(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]O)	108.1590	0.000	1	108.1590	0.000	1	108.1590	0.000	1	109.6653	1.983	3	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]2C[5])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]O[5])(C[5,6]C[5]O[6])(C[5]C[5]C)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]2C[5])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]O[5])(C[5,6]C[5]O[6])(C[5]C[5]C)(COO){1|C<2>,1|N<2>,5|C<3>}	O(CC[5,6]O)(CH3)	112.4520	0.000	1	112.4520	0.000	1	112.4520	0.000	1	111.5234	1.391	5	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]C)(C[6]C[6]O)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]C)(C[6]C[6]O)(COO){2|C<3>,3|H<1>}	O(CC[5,6]O)(CCHH)	112.8310	0.000	1	112.8310	0.000	1	111.7720	2.243	2	111.5234	1.391	5	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]C)(C[6]C[6]C)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]C)(C[6]C[6]C)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[5,6]O)(CH3)	110.7130	0.000	1	110.7130	0.000	1	111.7720	2.243	2	111.5234	1.391	5	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]O[6]O)(N[5]C[5]H)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]O[6]O)(N[5]C[5]H)(COO){1|H<1>,5|C<3>}	O(CC[5,6]O)(CCHH)	111.6230	0.000	1	111.6230	0.000	1	111.6230	0.000	1	111.5234	1.391	5	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[6,6]-4:C[5,6]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[6,6]C[5])(OC)(O)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C)(C[5]C[5]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[6,6]C[5])(OC)(O)	C[5,6](C[6,6]C[6,6]C[6]C)(C[5,6]C[5,6]C)(C[5]C[5]O)(COO){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	O(CC[5,6]O)(CH3)	109.9980	0.000	1	109.9980	0.000	1	109.9980	0.000	1	111.5234	1.391	5	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-3:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]2C[6])(OH)(O)	C[5,6](C[5,6]C[5a,6]N[5,6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]2C[6])(OH)(O)	C[5,6](C[5,6]C[5a,6]N[5,6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,3|H<1>}	O(CC[5,6]O)(H)	113.8810	0.000	1	113.8810	0.000	1	112.9660	1.674	2	113.2330	1.051	3	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-3:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]2C[6])(OH)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]2C[6])(OH)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(CC[5,6]O)(H)	112.0510	0.000	1	112.0510	0.000	1	112.9660	1.674	2	113.2330	1.051	3	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5]-4:C[5,6]-3:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5]C[6a]N[5]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5]C[6a]N[5]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(CC[5,6]O)(H)	113.7670	0.000	1	113.7670	0.000	1	113.7670	0.000	1	113.2330	1.051	3	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[6a]-3:C[5,6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C[6a])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]CH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5,6]C[6a])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]CH)(COO){2|C<4>,2|H<1>,3|C<3>}	O(CC[5,6]O)(CCHH)	111.9480	0.000	1	111.9480	0.000	1	111.9480	0.000	1	111.7810	1.417	12	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5]-4:N[5,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5]N[5,6]C[6])(OC)(O)	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5]N[5,6]C[6])(OC)(O)	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(COO){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]O)(CCHH)	112.6990	0.000	1	112.6990	0.000	1	112.6990	0.000	1	111.7810	1.417	12	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]2C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]2C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO){1|S<1>,2|C<3>,2|C<4>,3|H<1>}	O(CC[5,6]O)(CH3)	111.3570	0.000	1	112.3095	1.815	2	112.3095	1.815	2	111.7810	1.417	12	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]2C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]2C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5]C[6])(C[6]C[6]HH)(COO){2|C<3>,2|C<4>,5|H<1>}	O(CC[5,6]O)(CH3)	113.2620	0.000	1	112.3095	1.815	2	112.3095	1.815	2	111.7810	1.417	12	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[5,5]H)(C[6]N[6]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[5,5]H)(C[6]N[6]HH)(COO){1|H<1>,1|O<2>,1|S<4>,3|C<3>}	O(CC[5,6]O)(CCHH)	112.8410	0.000	1	112.1815	0.870	2	112.1815	0.870	2	111.7810	1.417	12	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[5,5]H)(C[6]N[6]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[5,5]H)(C[6]N[6]HH)(COO){1|H<1>,1|S<2>,1|S<4>,3|C<3>}	O(CC[5,6]O)(CCHH)	111.5220	0.000	1	112.1815	0.870	2	112.1815	0.870	2	111.7810	1.417	12	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]O)(C[5]C[5]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]O)(C[5]C[5]HH)(COO){1|S<4>,3|H<1>,4|C<3>}	O(CC[5,6]O)(CCHH)	110.3995	0.484	2	110.3995	0.235	2	110.3995	0.235	2	111.7810	1.417	12	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(N[5]C[6a]N[5])(C[6]O[6]HO)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(N[5]C[6a]N[5])(C[6]O[6]HO)(COO){1|C<4>,1|H<1>,4|C<3>}	O(CC[5,6]O)(CH3)	110.0230	0.000	1	110.0230	0.000	1	110.0230	0.000	1	111.7810	1.417	12	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:N[6]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]N[6])(OC)(O)	C[5,6](C[5,6]C[5]O[6]N)(N[6]C[6,6a]H)(C[5]C[5]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[5]N[6])(OC)(O)	C[5,6](C[5,6]C[5]O[6]N)(N[6]C[6,6a]H)(C[5]C[5]HH)(COO){2|C<3>,4|H<1>}	O(CC[5,6]O)(CCHH)	111.0360	0.000	1	111.0360	0.000	1	111.0360	0.000	1	111.7810	1.417	12	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5]-4:C[5,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5]C[6a]N[5]H)(C[5,6]C[5]C[6])(C[6]C[6,6a]HH)(COO)	O(CC[5,6]O)(CC3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5]C[6a]N[5]H)(C[5,6]C[5]C[6])(C[6]C[6,6a]HH)(COO){1|S<4>,3|H<1>,4|C<3>}	O(CC[5,6]O)(CC3)	113.5560	0.000	1	113.5560	0.000	1	113.5560	0.000	1	111.7810	1.417	12	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:3:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5]-4:N[5,6]-3:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5]C[6a]C[5]H)(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5]C[6a]C[5]H)(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(COO){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	O(CC[5,6]O)(CCHH)	112.3290	0.000	1	112.3290	0.000	1	112.3290	0.000	1	111.7810	1.417	12	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:O[5]-2:C-3:	C-3:H-1:	C(C[5,6]C[5,6]C[6]O[5])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(O[5]C[5])(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[6]O[5])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(O[5]C[5])(COO){1|C<3>,2|H<1>,3|C<4>}	O(CC[5,6]O)(H)	111.7650	0.469	3	111.7650	0.220	3	111.7650	0.220	3	111.7650	0.220	3	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,6]-4:O-2:O-1:	C[3,6]-4:C[5]-4:O[5,6]-2:C-3:	C-3:C-4:	C(C[5,6]C[3,6]O[5,6]C[5])(OC)(O)	C[5,6](C[3,6]C[6,6a]C[3]2)(C[5]C[6a]C[5]H)(O[5,6]C[5,6])(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[3,6]O[5,6]C[5])(OC)(O)	C[5,6](C[3,6]C[6,6a]C[3]2)(C[5]C[6a]C[5]H)(O[5,6]C[5,6])(COO){5|C<3>,6|H<1>}	O(CC[5,6]O)(CH3)	112.6660	0.000	1	112.6660	0.000	1	112.6660	0.000	1	111.8166	0.975	13	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[6]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5,6]C[5,6,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6,6]C[5,3x6]C[6]H)(C[6]C[6]HO)(O[5]C[5])(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6,6]C[5,3x6]C[6]H)(C[6]C[6]HO)(O[5]C[5])(COO){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	O(CC[5,6]O)(CH3)	112.1650	0.690	2	112.1650	0.476	2	111.7938	1.701	4	111.8166	0.975	13	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[6]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5,6]C[5,6,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CO)(O[5]C[5,6])(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CO)(O[5]C[5,6])(COO){3|C<4>}	O(CC[5,6]O)(CH3)	112.8500	0.000	1	112.8500	0.000	1	111.7938	1.701	4	111.8166	0.975	13	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[6]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5,6]C[5,6,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]ClC)(O[5]C[5,6])(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]ClC)(O[5]C[5,6])(COO){3|C<4>}	O(CC[5,6]O)(CH3)	109.9950	0.000	1	109.9950	0.000	1	111.7938	1.701	4	111.8166	0.975	13	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5,6]C[5,6]2O[5])(OC)(O)	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[6]O[5]H)(O[5]C[5])(COO)	O(CC[5,6]O)(CCCH)	C(C[5,6]C[5,6]2O[5])(OC)(O)	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[6]O[5]H)(O[5]C[5])(COO){1|H<1>,1|O<1>,5|C<4>}	O(CC[5,6]O)(CCCH)	111.8680	0.000	1	111.8680	0.000	1	111.8680	0.000	1	111.8166	0.975	13	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6]H)(N[5]C[5])(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6a]C[6]H)(N[5]C[5])(COO){1|C<2>,3|H<1>,4|C<3>}	O(CC[5,6]O)(CCHH)	113.3970	0.000	1	113.3970	0.000	1	112.2850	2.473	2	111.8166	0.975	13	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[6]CH)(N[5]N[5])(COO)	O(CC[5,6]O)(CC3)	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[6]CH)(N[5]N[5])(COO){2|C<4>,4|H<1>}	O(CC[5,6]O)(CC3)	111.1730	0.000	1	111.1730	0.000	1	112.2850	2.473	2	111.8166	0.975	13	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]CoH)(O[5]C[5])(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]CoH)(O[5]C[5])(COO){2|H<1>,3|C<4>}	O(CC[5,6]O)(CH3)	110.3740	0.000	1	110.3740	0.000	1	111.4892	0.780	4	111.8166	0.975	13	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]FF)(O[5]C[5])(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[6]O[5])(OC)(O)	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6]FF)(O[5]C[5])(COO){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	O(CC[5,6]O)(CCHH)	111.8610	0.584	3	111.8610	0.341	3	111.4892	0.780	4	111.8166	0.975	13	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:2:3:	3:4:	C[5,6]-4:O-2:O-1:	C[6]-4:C[5,6]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]O[5]O[6]C)(N[5]C[5])(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]O[5]O[6]C)(N[5]C[5])(COO){1|H<1>,4|C<3>}	O(CC[5,6]O)(CH3)	111.3800	0.000	1	111.3800	0.000	1	111.3800	0.000	1	111.8166	0.975	13	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]2H)(OH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]2H)(OH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(COO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	O(CC[5,6]O)(H)	112.4350	0.000	1	110.9405	4.467	2	112.4142	10.424	5	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]2H)(OH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]2H)(OH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(COO)(H){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	O(CC[5,6]O)(H)	109.4460	0.000	1	110.9405	4.467	2	112.4142	10.424	5	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]2H)(OH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]2H)(OH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]C)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CC[5,6]O)(H)	117.8450	0.000	1	117.8450	0.000	1	112.4142	10.424	5	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]2H)(OH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]2H)(OH)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CC[5,6]O)(H)	111.1725	0.555	2	111.1725	0.308	2	112.4142	10.424	5	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(COO)(H){4|Cl<1>,1|C<3>}	O(CC[5,6]O)(H)	111.7353	2.095	10	111.7353	4.390	10	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6,6]SiH)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6,6]SiH)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(CC[5,6]O)(H)	113.2830	0.000	1	113.2830	0.000	1	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<3>,4|H<1>}	O(CC[5,6]O)(H)	112.3776	1.078	9	113.0900	2.015	24	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<4>,1|O<2>,4|H<1>}	O(CC[5,6]O)(H)	112.5323	0.525	4	113.0900	2.015	24	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<4>,5|H<1>}	O(CC[5,6]O)(H)	113.8912	1.654	8	113.0900	2.015	24	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|Si<4>,1|C<3>,3|H<1>}	O(CC[5,6]O)(H)	115.2910	0.000	1	113.0900	2.015	24	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){2|C<4>,4|H<1>}	O(CC[5,6]O)(H)	113.9070	0.000	1	113.0900	2.015	24	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){2|Si<4>,1|C<3>,2|H<1>}	O(CC[5,6]O)(H)	112.3040	0.000	1	113.0900	2.015	24	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(COO)(H){1|C<4>,5|H<1>}	O(CC[5,6]O)(H)	111.7375	2.395	2	111.7375	5.736	2	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(H){1|C<3>,4|H<1>}	O(CC[5,6]O)(H)	109.2260	5.629	3	110.0487	23.828	4	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(H){1|C<4>,1|O<2>,4|H<1>}	O(CC[5,6]O)(H)	112.5170	0.000	1	110.0487	23.828	4	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]SiH)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]SiH)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(CC[5,6]O)(H)	114.6220	0.000	1	114.6220	0.000	1	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6,6a]C[5,5]C[6a])(C[5,6]C[5,5,6]C[6a]H)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6,6a]C[5,5]C[6a])(C[5,6]C[5,5,6]C[6a]H)(COO)(H){1|O<1>,7|C<3>}	O(CC[5,6]O)(H)	112.0440	0.000	1	112.0440	0.000	1	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[5,6]O)(H)	112.5775	2.476	2	112.5775	6.129	2	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<3>,2|H<1>}	O(CC[5,6]O)(H)	113.8880	0.421	3	114.0156	1.559	10	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<4>,3|H<1>}	O(CC[5,6]O)(H)	114.0703	1.506	7	114.0156	1.559	10	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(OH)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(COO)(H){1|C<3>,2|H<1>}	O(CC[5,6]O)(H)	113.2190	0.000	1	113.2190	0.000	1	112.7439	4.511	56	112.7169	4.838	61	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[6]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC[6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]HH)(COO)(H)	O(C[6]C[6]2)(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC[6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]HH)(COO)(H){4|Cl<1>,1|C<3>}	O(C[6]C[6]2)(CC[5,6]O)	110.4650	0.000	1	110.4650	0.000	1	110.4650	0.000	1	110.4650	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[3x5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[3x5,6]C[5,6]H)(OC)(O)	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[3x5,6]C[5,6]H)(OC)(O)	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]CH)(COO)(H){2|C<3>,2|C<4>}	O(CC[5,6]O)(CH3)	110.9600	0.000	1	110.9600	0.000	1	110.9600	0.000	1	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CC[5,6]O)(CCHH)	110.1615	1.812	2	110.4684	1.811	5	110.3683	1.092	16	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[5,6]O)(CCHH)	110.6730	1.350	3	110.4684	1.811	5	110.3683	1.092	16	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CC[5,6]O)(CH3)	110.2627	0.870	3	110.5884	0.845	8	110.3683	1.092	16	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	O(CC[5,6]O)(CH3)	109.3550	0.000	1	110.5884	0.845	8	110.3683	1.092	16	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[5,6]O)(CH3)	111.1410	0.669	4	110.5884	0.845	8	110.3683	1.092	16	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,5,6]C[3x5,6]C[5]H)(COO)(H)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,5,6]C[3x5,6]C[5]H)(COO)(H){2|O<2>,3|C<4>,4|H<1>}	O(CC[5,6]O)(CCHH)	109.8610	0.000	1	109.8610	0.000	1	110.3683	1.092	16	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[5,5,6]C[5,6]S[5,5]C)(COO)(H)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[5,5,6]C[5,6]S[5,5]C)(COO)(H){2|N<3>,2|O<1>,3|C<3>}	O(CC[5,6]O)(CCHH)	108.7890	0.000	1	108.7890	0.000	1	110.3683	1.092	16	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]N[3x5,6]C[6a]C[5])(C[5,5,6]C[5,6]O[5,5]H)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]N[3x5,6]C[6a]C[5])(C[5,5,6]C[5,6]O[5,5]H)(COO)(H){2|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]O)(CH3)	110.1930	0.000	1	110.1930	0.000	1	110.3683	1.092	16	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(COO)(H)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(COO)(H){2|C<4>,2|N<3>,3|H<1>}	O(CC[5,6]O)(CCHH)	110.6960	0.000	1	110.6960	0.000	1	111.0050	0.191	2	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6,6]C[3x5,6,6]C[6]C)(COO)(H){2|C<4>,2|N<3>,3|H<1>}	O(CC[5,6]O)(CH3)	111.3140	0.000	1	111.3140	0.000	1	111.0050	0.191	2	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[5,6]O)(CH3)	110.4983	0.810	3	110.4983	0.656	3	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<4>,1|O<2>,4|H<1>}	O(CC[5,6]O)(CH3)	111.2740	0.812	2	111.2740	0.659	2	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[5,6]C[5,5,6]CH)(COO)(H){1|C<2>,3|C<3>,3|H<1>}	O(CC[5,6]O)(CH3)	111.5470	0.000	1	111.5470	0.000	1	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(COO)(H){4|Cl<1>,1|C<3>}	O(CC[5,6]O)(CCHH)	108.8100	0.000	1	108.8100	0.000	1	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]HH)(COO)(H){1|Cl<1>,1|C<4>,1|O<1>,2|O<2>}	O(CC[5,6]O)(CH3)	110.7280	0.000	2	110.7280	0.000	2	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]BrN)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]BrN)(COO)(H){1|Br<1>,1|C<4>,4|H<1>}	O(CC[5,6]O)(CH3)	111.1390	0.000	1	111.1390	0.000	1	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(COO)(H){1|C<3>,4|H<1>}	O(CC[5,6]O)(CH3)	110.8818	1.133	5	110.8818	1.285	5	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){2|C<4>,4|H<1>}	O(CC[5,6]O)(CH3)	110.1910	0.000	1	110.4020	0.089	2	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){2|H<1>,3|C<3>}	O(CC[5,6]O)(CH3)	110.6130	0.000	1	110.4020	0.089	2	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[5]C)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[5]C)(COO)(H){1|C<4>,2|C<3>,5|H<1>}	O(CC[5,6]O)(CH3)	110.6120	0.949	4	110.6120	0.900	4	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(H){1|Pd<3>,1|C<4>,4|H<1>}	O(CC[5,6]O)(CH3)	110.2390	0.000	1	110.5803	0.147	3	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(H){2|C<4>,4|H<1>}	O(CC[5,6]O)(CH3)	110.7510	0.346	2	110.5803	0.147	3	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(COO)(H){1|C<3>,4|H<1>}	O(CC[5,6]O)(CH3)	110.1880	0.000	1	110.1880	0.000	1	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]HH)(COO)(H){1|S<2>,4|C<3>}	O(CC[5,6]O)(CH3)	111.1630	0.000	1	111.1630	0.000	1	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]CH)(COO)(H){1|W<7>,2|C<4>,2|H<1>}	O(CC[5,6]O)(CH3)	110.3900	0.839	2	110.3900	0.703	2	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[5,6]O)(CH3)	110.8350	0.368	2	110.8350	0.135	2	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(COO)(H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	O(CC[5,6]O)(CH3)	109.7120	1.373	2	110.0425	0.922	4	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[5,6]O)(CH3)	110.3730	0.666	2	110.0425	0.922	4	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]CC)(COO)(H)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]CC)(COO)(H){1|O<2>,2|C<3>,4|H<1>}	O(CC[5,6]O)(CCHH)	109.7310	0.000	1	109.7310	0.000	1	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]BrN)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]BrN)(COO)(H){1|Br<1>,1|C<4>,2|H<1>}	O(CC[5,6]O)(CH3)	110.9100	0.000	1	110.9100	0.000	1	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<3>,2|H<1>}	O(CC[5,6]O)(CH3)	109.5090	0.000	1	110.1287	0.309	3	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<4>,1|I<1>,2|H<1>}	O(CC[5,6]O)(CH3)	110.5830	0.000	1	110.1287	0.309	3	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(COO)(H){2|C<4>,2|H<1>}	O(CC[5,6]O)(CH3)	110.2940	0.000	1	110.1287	0.309	3	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C[6a]C)(COO)(H)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C[6a]C)(COO)(H){2|H<1>,3|C<3>}	O(CC[5,6]O)(CCHH)	110.0590	0.000	1	110.0590	0.000	1	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[3x5,6]CH)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[3x5,6]CH)(COO)(H){1|N<3>,1|O<1>,1|S<2>,2|C<3>}	O(CC[5,6]O)(CH3)	110.0180	0.000	1	110.0180	0.000	1	110.5237	0.602	41	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6a]H)(C[5,5,6]C[5,5,6]C[5,6]H)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6a]H)(C[5,5,6]C[5,5,6]C[5,6]H)(COO)(H){1|H<1>,1|O<2>,5|C<3>}	O(CC[5,6]O)(CH3)	108.9430	0.000	1	108.9430	0.000	1	109.8405	2.692	4	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6a]H)(C[5,5,6]C[5,6]O[5,5]N[6])(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6a]H)(C[5,5,6]C[5,6]O[5,5]N[6])(COO)(H){1|N<2>,2|C<3>,4|C<4>}	O(CC[5,6]O)(CH3)	112.2920	0.000	1	112.2920	0.000	1	109.8405	2.692	4	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,6,6]C[5,5,6,6]C[6]H)(C[5,5,6]C[5,5]O[5,6]H)(COO)(H)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	C[5,6](C[5,6,6]C[5,5,6,6]C[6]H)(C[5,5,6]C[5,5]O[5,6]H)(COO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	O(CC[5,6]O)(CH3)	109.0635	0.231	2	109.0635	0.053	2	109.8405	2.692	4	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:Cl-1:	C-3:C-4:	C(C[5,6]C[5,6]2Cl)(OC)(O)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]H)(COO)(Cl)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]2Cl)(OC)(O)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]H)(COO)(Cl){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	O(CC[5,6]O)(CCHH)	112.2490	0.000	1	111.7665	0.466	2	111.7665	0.466	2	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:Cl-1:	C-3:C-4:	C(C[5,6]C[5,6]2Cl)(OC)(O)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]H)(COO)(Cl)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]2Cl)(OC)(O)	C[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[6]O[5]H)(COO)(Cl){1|C<3>,1|C<4>,4|H<1>}	O(CC[5,6]O)(CCHH)	111.2840	0.000	1	111.7665	0.466	2	111.7665	0.466	2	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5,6]C[5,6]2H)(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5,6]O[5]O[6]C)(COO)(H)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]2H)(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5,6]O[5]O[6]C)(COO)(H){1|C<4>,2|C<3>}	O(CC[5,6]O)(CCHH)	110.6780	0.000	1	110.6780	0.000	1	110.6780	0.000	1	110.5061	0.836	67	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	4:3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-4:C-3:	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H)	O(CC[6a]CH)(CC[5,6]O)	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CC[6a]CH)(CC[5,6]O)	113.8110	0.000	1	114.1485	0.228	2	114.1485	0.228	2	111.9055	7.701	4	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	4:3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-4:C-3:	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H)	O(CC[6a]CH)(CC[5,6]O)	C(C[5,6]C[5,5,6]2H)(OC)(O)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(COO)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[6a]CH)(CC[5,6]O)	114.4860	0.000	1	114.1485	0.228	2	114.1485	0.228	2	111.9055	7.701	4	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:1:	4:3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[6]-4:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(OC[6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H)	O(C[6]C[6]2H)(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC[6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(H){1|C<3>,4|H<1>}	O(C[6]C[6]2H)(CC[5,6]O)	109.6625	1.658	2	109.6625	2.750	2	109.6625	2.750	2	111.9055	7.701	4	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:2:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]O)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(OH)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6]O)(OH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)(OH){1|C<4>,5|H<1>}	O(CC[5,6]O)(H)	116.0630	0.000	1	116.0630	0.000	1	116.0630	0.000	1	116.0630	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:2:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]O)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]FF)(COO)(OC)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5,6]O)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]FF)(COO)(OC){1|C<4>,1|O<2>,2|H<1>}	O(CC[5,6]O)(CCHH)	108.3730	0.000	1	108.3730	0.000	1	109.4765	0.606	4	109.4765	0.606	4	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:2:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]O)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]FF)(COO)(OC)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5,6]O)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]FF)(COO)(OC){1|C<3>,2|H<1>}	O(CC[5,6]O)(CCHH)	109.8443	0.311	3	109.8443	0.097	3	109.4765	0.606	4	109.4765	0.606	4	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:2:	4:3:	C[5,6]-4:O-2:O-1:	C[5,5,6,6]-4:C[4,5,6]-4:C-3:O-2:	C-4:C-3:	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(OC)(O)	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(COO)(OC)	O(CC[6a]HH)(CC[5,6]O)	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(OC)(O)	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(COO)(OC){1|C<3>,3|C<4>,4|H<1>}	O(CC[6a]HH)(CC[5,6]O)	111.8790	0.000	1	111.8790	0.000	1	111.8790	0.000	1	111.8790	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[3,5,6]-4:C[5,5,6]-4:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[3,5,6]C[5,5,6]C[6])(OC)(O)	C[5,6](C[3,5,6]C[3,5,6]C[6]O[3])(C[5,5,6]C[5,6]C[5]O[5])(C[6]C[6,6a]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[3,5,6]C[5,5,6]C[6])(OC)(O)	C[5,6](C[3,5,6]C[3,5,6]C[6]O[3])(C[5,5,6]C[5,6]C[5]O[5])(C[6]C[6,6a]O)(COO){1|C<4>,1|H<1>,1|O<1>,1|O<2>,5|C<3>}	O(CC[5,6]O)(CH3)	111.6540	0.000	1	111.6540	0.000	1	111.6540	0.000	1	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[3,5]-4:C[6]-4:N[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[3,5]N[5,6]C[6])(OC)(O)	C[5,6](C[3,5]N[3,5]C[3]C)(C[6]C[6a]N[6]H)(N[5,6]C[5,6]H)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[3,5]N[5,6]C[6])(OC)(O)	C[5,6](C[3,5]N[3,5]C[3]C)(C[6]C[6a]N[6]H)(N[5,6]C[5,6]H)(COO){1|H<1>,5|C<3>}	O(CC[5,6]O)(CH3)	110.6140	0.000	1	110.6140	0.000	1	110.6140	0.000	1	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CS)(COO)2	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CS)(COO)2{1|C<3>,4|H<1>}	O(CC[5,6]O)(CCHH)	107.7145	0.743	2	107.7145	0.552	2	108.3203	1.377	3	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)2	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)2{1|C<4>,5|H<1>}	O(CC[5,6]O)(CH3)	109.5320	0.000	1	109.5320	0.000	1	108.3203	1.377	3	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(NCH)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(NCH){1|C<4>,5|H<1>}	O(CC[5,6]O)(CH3)	112.8524	1.878	5	112.8524	3.528	5	112.6477	3.074	6	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(COO)(NCH)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(COO)(NCH){1|C<4>,5|H<1>}	O(CC[5,6]O)(CCHH)	111.6240	0.000	1	111.6240	0.000	1	112.6477	3.074	6	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:N-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO){1|C<3>,4|H<1>}	O(CC[5,6]O)(CCHH)	110.8030	0.371	2	110.8030	0.137	2	110.8030	0.137	2	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[6,6a]C[5])(C[5]C[5,6]HH)(C[6]N[6]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[6,6a]C[5])(C[5]C[5,6]HH)(C[6]N[6]O)(COO){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	O(CC[5,6]O)(CH3)	110.1095	0.142	2	110.1095	0.020	2	110.1095	0.020	2	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[5]-4:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(C[6]N[6]O)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(C[6]N[6]O)(COO){1|C<4>,2|C<3>,5|H<1>}	O(CC[5,6]O)(CCHH)	111.1163	1.716	12	111.1163	2.944	12	111.1163	2.944	12	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]2C)(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(COO)2	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]2C)(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(COO)2{1|C<4>,1|O<1>,4|H<1>}	O(CC[5,6]O)(CH3)	110.7943	1.568	4	110.7943	2.458	4	110.5315	1.994	6	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]2C)(OC)(O)	C[5,6](C[5,6]C[6,6a]O[5]C)(C[5,6]C[5]N[6]H)(COO)2	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]2C)(OC)(O)	C[5,6](C[5,6]C[6,6a]O[5]C)(C[5,6]C[5]N[6]H)(COO)2{1|H<1>,1|O<1>,2|C<3>}	O(CC[5,6]O)(CCHH)	110.0060	1.329	2	110.0060	1.767	2	110.5315	1.994	6	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[6a]C[5]H)(C[6]C[6]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[6a]C[5]H)(C[6]C[6]O)(COO){1|C<4>,1|N<3>,1|O<2>,2|C<3>,3|H<1>}	O(CC[5,6]O)(CH3)	112.4310	1.372	2	112.4310	1.882	2	111.4958	1.336	17	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HH)(C[6]C[6]H)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HH)(C[6]C[6]H)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[5,6]O)(CH3)	110.1610	0.000	1	110.1610	0.000	1	111.4958	1.336	17	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]HH)(C[6]C[6a]C[6])(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]HH)(C[6]C[6a]C[6])(COO){1|H<1>,6|C<3>}	O(CC[5,6]O)(CCHH)	111.8270	0.000	1	111.8270	0.000	1	111.4958	1.336	17	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]N)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]CH)(C[6]C[6]N)(COO){2|C<4>,7|H<1>}	O(CC[5,6]O)(CH3)	113.0860	0.000	1	113.0860	0.000	1	111.4958	1.336	17	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]N[6]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]N[6]O)(COO){1|C<4>,3|H<1>,4|C<3>}	O(CC[5,6]O)(CH3)	111.9010	0.000	1	111.9010	0.000	1	111.4958	1.336	17	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]O[6]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]O[6]O)(COO){2|C<3>,2|H<1>}	O(CC[5,6]O)(CH3)	110.1785	0.074	2	110.1785	0.006	2	111.4958	1.336	17	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]N[6]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]N[6]O)(COO){1|N<3>,3|C<3>,3|H<1>}	O(CC[5,6]O)(CH3)	111.5570	1.111	3	111.9980	1.017	5	111.4958	1.336	17	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]N[6]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]N[6]O)(COO){3|H<1>,4|C<3>}	O(CC[5,6]O)(CH3)	112.6595	0.374	2	111.9980	1.017	5	111.4958	1.336	17	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]HH)(C[6]N[6]O)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]HH)(C[6]N[6]O)(COO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(CC[5,6]O)(CCHH)	111.0070	0.000	1	111.0070	0.000	1	111.4958	1.336	17	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]O[6]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]HH)(C[6]O[6]O)(COO){1|Br<1>,2|C<4>,2|H<1>}	O(CC[5,6]O)(CH3)	109.5980	0.000	1	109.5980	0.000	1	111.4958	1.336	17	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]O[5]O[6]H)(C[5]C[5]CH)(C[6]C[6]H)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]O[5]O[6]H)(C[5]C[5]CH)(C[6]C[6]H)(COO){1|C<3>,3|H<1>}	O(CC[5,6]O)(CH3)	111.3195	0.672	2	111.3195	0.452	2	111.4958	1.336	17	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HO)(C[5]O[5]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HO)(C[5]O[5]O)(COO){1|C<4>,1|O<2>,2|H<1>}	O(CC[5,6]O)(CH3)	108.6995	1.582	2	108.6995	2.502	2	110.9477	2.507	13	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(C[5]O[5]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(C[5]O[5]O)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5,6]O)(CH3)	111.2380	0.000	1	111.2380	0.000	1	110.9477	2.507	13	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)(COO){1|C<3>,1|C<4>,4|H<1>}	O(CC[5,6]O)(CH3)	111.7980	0.000	2	111.7980	0.000	2	110.9477	2.507	13	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HO)(C[5]C[5]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HO)(C[5]C[5]O)(COO){1|C<3>,7|H<1>}	O(CC[5,6]O)(CH3)	109.5670	0.000	1	109.5670	0.000	1	110.9477	2.507	13	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]O[6]CH)(C[5]N[5]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]O[6]CH)(C[5]N[5]O)(COO){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(CC[5,6]O)(CH3)	111.6010	0.000	1	111.6010	0.000	1	110.9477	2.507	13	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(COO)	O(CC[5,6]O)(CC3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(COO){1|C<3>,1|C<4>,6|H<1>}	O(CC[5,6]O)(CC3)	109.1580	0.000	1	109.1580	0.000	1	110.9477	2.507	13	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)(COO){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	O(CC[5,6]O)(CH3)	112.6300	0.312	3	112.6300	0.097	3	110.9477	2.507	13	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6a]C[6]H)(C[5]O[5]O)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6a]C[6]H)(C[5]O[5]O)(COO){1|O<1>,2|H<1>,4|C<3>}	O(CC[5,6]O)(CH3)	110.0070	0.000	1	110.0070	0.000	1	110.9477	2.507	13	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[6]N[6]HH)(C[5]C[5]H)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[6]N[6]HH)(C[5]C[5]H)(COO){1|S<4>,2|H<1>,3|C<3>}	O(CC[5,6]O)(CCHH)	111.8640	0.000	1	111.8640	0.000	1	110.9477	2.507	13	111.0996	2.536	63	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:3:3:	4:3:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:C-3:	C[6]-4:C-3:	C(C[5,6]C[5,5,6]C[5,6]C)(OC[6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)2	O(C[6]C[6]2H)(CC[5,6]O)	C(C[5,6]C[5,5,6]C[5,6]C)(OC[6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(COO)2{1|C<4>,5|H<1>}	O(C[6]C[6]2H)(CC[5,6]O)	109.1030	0.000	1	109.1030	0.000	1	109.1030	0.000	1	109.1030	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,6]-4:O-2:C-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(OH)(C)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CCO)	O(CC[5,6]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(C)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(CCO){2|C<4>,2|H<1>}	O(CC[5,6]C)(H)	115.0170	0.000	1	115.0170	0.000	1	115.0170	0.000	1	114.0570	2.580	29	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,5,6]O[5,6]C[5]2)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,5,6]O[5,6]C[5]2)(C[5]C[5]HH)(C[6]C[6]HH)(COO){2|C<3>,4|C<4>,4|H<1>}	O(CC[5,6]O)(H)	110.4010	0.000	1	110.4010	0.000	1	110.4010	0.000	1	114.0570	2.580	29	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]2C[6])(OH)(O)	C[5,6](C[5,6]C[6]2O[5])(C[5,6]C[5,6]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]2C[6])(OH)(O)	C[5,6](C[5,6]C[6]2O[5])(C[5,6]C[5,6]HH)(C[6]C[6]HH)(COO){4|C<4>,6|H<1>}	O(CC[5,6]O)(H)	112.9005	0.513	2	112.9870	0.154	3	112.9870	0.154	3	114.0570	2.580	29	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]2C[6])(OH)(O)	C[5,6](C[5,6]C[6]2O[5])(C[5,6]C[5,6]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]2C[6])(OH)(O)	C[5,6](C[5,6]C[6]2O[5])(C[5,6]C[5,6]HH)(C[6]C[6]HH)(COO){4|H<1>,6|C<4>}	O(CC[5,6]O)(H)	113.1600	0.000	1	112.9870	0.154	3	112.9870	0.154	3	114.0570	2.580	29	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[3]2O[5])(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[3]2O[5])(C[6]C[6]HH)(COO){1|C<3>,4|H<1>,5|C<4>}	O(CC[5,6]O)(H)	115.6840	0.000	1	114.5490	2.576	2	114.3031	2.294	24	114.0570	2.580	29	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[3]2O[5])(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[3]2O[5])(C[6]C[6]HH)(COO){4|H<1>,6|C<4>}	O(CC[5,6]O)(H)	113.4140	0.000	1	114.5490	2.576	2	114.3031	2.294	24	114.0570	2.580	29	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[4]2O[5])(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[4]2O[5])(C[6]C[6]HH)(COO){4|H<1>,6|C<4>}	O(CC[5,6]O)(H)	113.1200	0.000	1	113.1200	0.000	1	114.3031	2.294	24	114.0570	2.580	29	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5,6]O)(H)	114.5825	3.354	2	114.6970	2.375	9	114.3031	2.294	24	114.0570	2.580	29	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO){2|C<4>,2|H<1>}	O(CC[5,6]O)(H)	114.7297	1.134	7	114.6970	2.375	9	114.3031	2.294	24	114.0570	2.580	29	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]CH)(COO){3|C<4>,6|H<1>}	O(CC[5,6]O)(H)	114.7533	2.622	4	114.7533	6.875	4	114.3031	2.294	24	114.0570	2.580	29	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,7|H<1>}	O(CC[5,6]O)(H)	113.9010	0.000	1	114.3200	0.196	3	114.3031	2.294	24	114.0570	2.580	29	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO){2|C<4>,7|H<1>}	O(CC[5,6]O)(H)	114.5295	0.359	2	114.3200	0.196	3	114.3031	2.294	24	114.0570	2.580	29	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]HH)(COO){1|C<3>,3|C<4>,5|H<1>}	O(CC[5,6]O)(H)	114.5340	0.000	1	114.5340	0.000	1	114.3031	2.294	24	114.0570	2.580	29	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<3>,2|C<4>,5|H<1>}	O(CC[5,6]O)(H)	112.9235	0.132	2	112.9235	0.017	2	114.3031	2.294	24	114.0570	2.580	29	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,7|H<1>}	O(CC[5,6]O)(H)	113.5320	0.000	1	113.5320	0.000	1	114.3031	2.294	24	114.0570	2.580	29	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:1:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(H)	C(C[5,6]C[5,6]C[5]C[6])(OH)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<3>,2|C<4>,6|H<1>}	O(CC[5,6]O)(H)	112.8980	0.000	1	112.8980	0.000	1	114.3031	2.294	24	114.0570	2.580	29	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[3,5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[3,5,6]C[5]C[6])(OC)(O)	C[5,6](C[3,5,6]C[3,6]C[3]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[3,5,6]C[5]C[6])(OC)(O)	C[5,6](C[3,5,6]C[3,6]C[3]C[5])(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|C<3>,9|H<1>}	O(CC[5,6]O)(CH3)	112.4510	0.000	1	112.4510	0.000	1	113.0085	0.622	2	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[3,5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[3,5,6]C[5]C[6])(OC)(O)	C[5,6](C[3,5,6]C[6,6a]C[3,5]O[3])(C[5]C[5,6]HH)(C[6]N[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[3,5,6]C[5]C[6])(OC)(O)	C[5,6](C[3,5,6]C[6,6a]C[3,5]O[3])(C[5]C[5,6]HH)(C[6]N[6]HH)(COO){1|S<4>,2|C<4>,3|C<3>}	O(CC[5,6]O)(CH3)	113.5660	0.000	1	113.5660	0.000	1	113.0085	0.622	2	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,6]-4:C-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6,6]C[3x5,6]O[5,6]C[6])(C[5,6]C[5,5,6]HH)(CH3)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6,6]C[3x5,6]O[5,6]C[6])(C[5,6]C[5,5,6]HH)(CH3)(COO){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	O(CC[5,6]O)(CH3)	109.2250	0.000	1	109.2250	0.000	1	109.2250	0.000	1	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5,6]O)(CH3)	112.4655	1.193	2	112.4655	1.423	2	111.3903	1.571	12	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5,6]O)(CH3)	110.1100	0.000	1	110.1100	0.000	1	111.3903	1.571	12	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO){1|C<3>,4|H<1>}	O(CC[5,6]O)(CH3)	112.3280	1.222	3	112.3280	1.493	3	111.3903	1.571	12	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO){1|C<3>,4|H<1>}	O(CC[5,6]O)(CH3)	109.7280	0.000	1	109.7280	0.000	1	111.3903	1.571	12	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]CH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]CH)(COO){1|C<3>,4|H<1>}	O(CC[5,6]O)(CH3)	109.9490	0.000	1	109.9490	0.000	1	111.3903	1.571	12	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C[6a]C)(CH3)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C[6a]C)(CH3)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[5,6]O)(CH3)	111.6590	0.239	2	111.6590	0.057	2	111.3903	1.571	12	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(CHHS)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(CHHS)(COO){1|C<4>,3|C<3>}	O(CC[5,6]O)(CH3)	110.2740	0.000	1	110.2740	0.000	1	111.3903	1.571	12	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]HH)(CHHS)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]HH)(CHHS)(COO){1|C<3>,1|C<4>}	O(CC[5,6]O)(CH3)	111.3900	0.000	1	111.3900	0.000	1	111.3903	1.571	12	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[5]C[5]2H)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[5]C[5]2H)(COO){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	O(CC[5,6]O)(CH3)	110.6590	0.000	1	111.1478	0.338	5	111.1478	0.338	5	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[5]C[5]2H)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[5]C[5]2H)(COO){1|O<1>,3|C<3>,6|H<1>}	O(CC[5,6]O)(CH3)	111.3320	0.000	1	111.1478	0.338	5	111.1478	0.338	5	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[5]C[5]2H)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[5]C[5]2H)(COO){1|O<1>,4|C<3>,4|H<1>}	O(CC[5,6]O)(CH3)	111.8730	0.000	1	111.1478	0.338	5	111.1478	0.338	5	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[5]C[5]2H)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[5]C[5]2H)(COO){1|O<1>,4|C<3>,5|H<1>}	O(CC[5,6]O)(CH3)	110.9375	0.682	2	111.1478	0.338	5	111.1478	0.338	5	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:S-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]S)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6]S)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)(COO){1|C<4>,1|N<2>,3|H<1>}	O(CC[5,6]O)(CH3)	110.4830	0.000	1	110.4830	0.000	1	110.4830	0.000	1	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,5,6]C[6,6a]C[5,5]O[5])(C[5]C[5]HH)(C[6]N[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,5,6]C[6,6a]C[5,5]O[5])(C[5]C[5]HH)(C[6]N[6]HH)(COO){1|H<1>,1|S<4>,2|C<3>,4|C<4>}	O(CC[5,6]O)(CH3)	114.3450	0.000	1	114.3450	0.000	1	114.3450	0.000	1	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,5,6]-4:C[6]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[6]N[5])(C[6]C[5,6]HH)(C[5]C[5]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[6]N[5])(C[6]C[5,6]HH)(C[5]C[5]HH)(COO){1|C<2>,1|C<4>,1|N<3>,4|C<3>,4|H<1>}	O(CC[5,6]O)(CCHH)	111.5860	0.000	1	111.5860	0.000	1	111.5860	0.000	1	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|O<2>,3|C<4>,4|H<1>}	O(CC[5,6]O)(CCHH)	112.2500	1.468	2	112.2500	2.155	2	112.2500	2.155	2	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6,6]-4:C[6]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6]N[5,6,6]C[6]H)(C[6]C[6a]O[6]H)(C[5]N[5]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6,6]N[5,6,6]C[6]H)(C[6]C[6a]O[6]H)(C[5]N[5]HH)(COO){1|C<4>,1|H<1>,1|S<4>,3|C<3>}	O(CC[5,6]O)(CH3)	113.9760	0.000	1	113.9760	0.000	1	113.9760	0.000	1	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,6](C[5,6]C[5,6,6a]C[5]O)(C[5,5]N[5,5]C[5]O)(C[5,6]C[5]C[6]H)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,6](C[5,6]C[5,6,6a]C[5]O)(C[5,5]N[5,5]C[5]O)(C[5,6]C[5]C[6]H)(COO){1|N<3>,2|C<4>,2|H<1>,2|O<1>,4|C<3>}	O(CC[5,6]O)(CH3)	111.6290	0.460	2	111.1440	0.811	3	111.1440	0.811	3	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,6](C[5,6]C[5,6,6a]C[5]O)(C[5,5]N[5,5]C[5]O)(C[5,6]C[5]C[6]H)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5]C[5,6]2)(OC)(O)	C[5,6](C[5,6]C[5,6,6a]C[5]O)(C[5,5]N[5,5]C[5]O)(C[5,6]C[5]C[6]H)(COO){1|N<3>,2|H<1>,2|O<1>,3|C<3>,3|C<4>}	O(CC[5,6]O)(CH3)	110.1740	0.000	1	111.1440	0.811	3	111.1440	0.811	3	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]2C[5])(OC)(O)	C[5,6](C[5,6]C[5,5,6]N[5]H)(C[5,6]C[5,6,6]HH)(C[5]C[5]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]2C[5])(OC)(O)	C[5,6](C[5,6]C[5,5,6]N[5]H)(C[5,6]C[5,6,6]HH)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>,4|C<4>}	O(CC[5,6]O)(CH3)	115.0490	0.000	1	115.0490	0.000	1	115.0490	0.000	1	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]2C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5]C[6]S)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]2C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5]C[6]S)(C[6]C[6]HH)(COO){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	O(CC[5,6]O)(CH3)	112.4580	1.181	3	112.4580	1.394	3	111.6790	3.357	4	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]2C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[6]N[5]H)(C[6]O[6]HO)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]2C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[6]N[5]H)(C[6]O[6]HO)(COO){1|C<4>,1|H<1>,1|S<4>,4|C<3>}	O(CC[5,6]O)(CH3)	109.3420	0.000	1	109.3420	0.000	1	111.6790	3.357	4	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,6|H<1>}	O(CC[5,6]O)(CH3)	112.7290	0.000	1	112.4520	0.153	2	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]C[5]O)(C[5]C[5]CH)(C[6]C[6]HH)(COO){1|O<2>,2|C<4>,6|H<1>}	O(CC[5,6]O)(CH3)	112.1750	0.000	1	112.4520	0.153	2	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HH)(C[5]O[5]CC)(C[6]C[6]HH)(COO){2|C<4>,2|H<1>}	O(CC[5,6]O)(CH3)	111.8730	0.000	1	111.8730	0.000	1	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(COO)	O(CC[5,6]O)(CC3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(COO){3|C<4>,3|H<1>}	O(CC[5,6]O)(CC3)	111.6260	0.000	1	111.6260	0.000	1	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(COO){2|C<4>,7|H<1>}	O(CC[5,6]O)(CH3)	111.6060	0.000	1	111.6060	0.000	1	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HO)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HO)(COO){1|C<3>,2|C<4>,6|H<1>}	O(CC[5,6]O)(CH3)	113.0860	0.000	1	113.0860	0.000	1	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,6|H<1>}	O(CC[5,6]O)(CH3)	111.3080	0.000	1	111.3080	0.000	1	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]C[6]HH)(COO){1|S<4>,3|C<3>,5|H<1>}	O(CC[5,6]O)(CH3)	110.4465	1.169	2	110.4465	1.366	2	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]O[6]HO)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]O[6]HO)(COO){1|C<4>,3|H<1>,4|C<3>}	O(CC[5,6]O)(CH3)	111.4180	0.000	1	111.4180	0.000	1	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HH)(COO){1|O<1>,2|H<1>,3|C<4>}	O(CC[5,6]O)(CH3)	112.1387	0.460	3	112.1387	0.212	3	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,5|H<1>}	O(CC[5,6]O)(CCHH)	112.4070	0.000	1	112.6330	0.046	3	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<4>,1|N<2>,1|O<1>,1|O<2>,3|H<1>}	O(CC[5,6]O)(CCHH)	112.6610	0.000	1	112.6330	0.046	3	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|N<2>,1|O<1>,2|C<4>,3|H<1>}	O(CC[5,6]O)(CCHH)	112.8310	0.000	1	112.6330	0.046	3	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]N[6]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]N[6]HH)(COO){1|C<4>,2|C<3>,5|H<1>}	O(CC[5,6]O)(CCHH)	113.8470	0.000	1	113.8470	0.000	1	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<3>,2|C<4>,6|H<1>}	O(CC[5,6]O)(CH3)	109.4020	0.000	1	109.4020	0.000	1	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(COO)	O(CC[5,6]O)(CC3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]HO)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,6|H<1>}	O(CC[5,6]O)(CC3)	109.8520	0.000	1	109.8520	0.000	1	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,5]H)(C[5]C[5,5]C[6a]H)(C[6]N[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,5]H)(C[5]C[5,5]C[6a]H)(C[6]N[6]HH)(COO){1|H<1>,1|S<4>,2|C<4>,4|C<3>}	O(CC[5,6]O)(CH3)	111.7090	0.000	1	111.7090	0.000	1	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,5]H)(C[5]C[5,5]C[6a]H)(C[6]O[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,5]H)(C[5]C[5,5]C[6a]H)(C[6]O[6]HH)(COO){1|H<1>,2|C<4>,4|C<3>}	O(CC[5,6]O)(CH3)	111.9120	0.461	3	111.9120	0.213	3	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]C[6a]H)(C[6]O[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]C[6a]H)(C[6]O[6]HH)(COO){1|H<1>,2|C<4>,4|C<3>}	O(CC[5,6]O)(CH3)	112.4373	0.249	3	112.4373	0.062	3	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[4]C[5]H)(C[6]O[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[4]C[5]H)(C[6]O[6]HH)(COO){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	O(CC[5,6]O)(CH3)	111.3700	0.000	1	111.3700	0.000	1	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]HH)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[5,6]O)(CH3)	112.6131	0.261	7	112.6131	0.068	7	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]S[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]S[6]HH)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[5,6]O)(CH3)	112.6960	0.000	1	112.6960	0.000	1	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]O[5]H)(C[6]O[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]O[5]H)(C[6]O[6]HH)(COO){5|C<3>}	O(CC[5,6]O)(CH3)	112.4207	1.282	3	112.4207	1.642	3	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]O[5]H)(C[6]S[6]HH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]O[5]H)(C[6]S[6]HH)(COO){1|C<4>,4|C<3>}	O(CC[5,6]O)(CH3)	112.5485	0.047	2	112.5485	0.002	2	112.0901	0.894	40	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6a]O[6]H)(C[6]C[6a]C[6]H)(C[5]C[5,6a]HH)(COO)	O(CC[5,6]O)(CC3)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5,6a]O[6]H)(C[6]C[6a]C[6]H)(C[5]C[5,6a]HH)(COO){1|C<4>,1|H<1>,5|C<3>}	O(CC[5,6]O)(CC3)	108.9250	0.000	1	108.9250	0.000	1	110.4875	4.883	2	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[5,6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]O[6]H)(C[6]C[6a]N[6]H)(C[5]C[5]HH)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5,6]C[5]O[6]H)(C[6]C[6a]N[6]H)(C[5]C[5]HH)(COO){3|C<3>,5|H<1>}	O(CC[5,6]O)(CCHH)	112.0500	0.000	1	112.0500	0.000	1	110.4875	4.883	2	111.8728	1.577	76	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:1:	4:4:4:3:	4:3:	C[5,6]-4:O-2:O-1:	C[5,5,6,6]-4:C[5,6]-4:C-4:C-3:	C[6]-4:C-3:	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC[6])(O)	C[5,6](C[5,5,6,6]C[5,6,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(CHHO)(COO)	O(C[6]C[6,6]C[6]H)(CC[5,6]O)	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC[6])(O)	C[5,6](C[5,5,6,6]C[5,6,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(CHHO)(COO){1|C<3>,2|C<4>,3|H<1>}	O(C[6]C[6,6]C[6]H)(CC[5,6]O)	120.8890	0.000	1	120.8890	0.000	1	120.8890	0.000	1	120.8890	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:2:2:	4:4:3:2:	3:4:	C[5,6]-4:O-2:O-2:	C[5,5,6]-4:C[5,6]-4:C-3:O-2:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]O)(OSn)(OC)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]FF)(COO)(OC)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5,6]O)(OSn)(OC)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]FF)(COO)(OC){1|C<3>,2|H<1>}	O(CC[5,6]O)(CCHH)	113.1880	0.000	1	113.1880	0.000	1	113.1880	0.000	1	113.1880	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5,6]	O	4:3:2:	4:4:2:3:	3:4:	C[5,6]-4:C-3:O-2:	C[5,6]-4:C[6]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5,6]C[5,6]C[6]O[5])(CHH)(OC)	C[5,6](C[5,6]C[5,6]N[5a]H)(C[6]N[5a,6]CH)(O[5]C[5])(CCO)	O(CC[5,6]C)(CCHH)	C(C[5,6]C[5,6]C[6]O[5])(CHH)(OC)	C[5,6](C[5,6]C[5,6]N[5a]H)(C[6]N[5a,6]CH)(O[5]C[5])(CCO){1|H<1>,1|O<2>,5|C<3>}	O(CC[5,6]C)(CCHH)	109.2930	0.000	1	109.2930	0.000	1	109.2930	0.000	1	109.2930	0.000	1	111.7081	3.441	396	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	2:2:3:1:	4:3:	C[5]-4:O-2:O-1:	O[5]-2:S[5]-2:C-3:H-1:	C[6]-4:C-3:	C(C[5]O[5]S[5]H)(OC[6])(O)	C[5](O[5]C[5])(S[5]C[5])(COO)(H)	O(C[6]C[6]2H)(CC[5]O)	C(C[5]O[5]S[5]H)(OC[6])(O)	C[5](O[5]C[5])(S[5]C[5])(COO)(H){1|O<2>,3|H<1>}	O(C[6]C[6]2H)(CC[5]O)	110.6140	0.000	1	110.6140	0.000	1	110.6140	0.000	1	110.6140	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	2:2:4:3:	3:1:	C[5]-4:O-2:O-1:	O[5]-2:O[5]-2:C-4:C-3:	C-3:H-1:	C(C[5]O[5]2C)(OH)(O)	C[5](O[5]C[5])2(CC3)(COO)	O(CC[5]O)(H)	C(C[5]O[5]2C)(OH)(O)	C[5](O[5]C[5])2(CC3)(COO){1|C<4>,1|O<1>,1|O<2>}	O(CC[5]O)(H)	115.7890	0.000	1	115.7890	0.000	1	115.7890	0.000	1	115.7890	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	2:2:4:3:	3:4:	C[5]-4:O-2:O-1:	O[5]-2:O[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]O[5]2C)(OC)(O)	C[5](O[5]C[5])2(CH3)(COO)	O(CC[5]O)(CCCH)	C(C[5]O[5]2C)(OC)(O)	C[5](O[5]C[5])2(CH3)(COO){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)(CCCH)	110.3340	0.000	1	110.3340	0.000	1	110.3340	0.000	1	110.3340	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	2:3:4:3:	3:4:	C[5]-4:O-2:O-1:	O[5]-2:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](O[5]C[5,5])(C[5]C[5]O)(CC[6a]HO)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](O[5]C[5,5])(C[5]C[5]O)(CC[6a]HO)(COO){2|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	109.1650	0.000	1	109.1650	0.000	1	109.1650	0.000	1	109.1650	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,6a]-3:S[5]-2:C-3:H-1:	C-3:H-1:	C(C[5]C[5,6a]S[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,6a]S[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(COO)(H){2|C<3>,3|H<1>}	O(CC[5]O)(H)	111.7880	0.000	1	111.7880	0.000	1	111.7880	0.000	1	111.7880	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6a]O[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]N[6a])(O[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]O[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]N[6a])(O[5]C[5])(COO)(H){1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	109.1220	0.000	1	109.1220	0.000	1	109.1220	0.000	1	110.1240	2.008	2	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]C)(O[5]N[5])(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]C)(O[5]N[5])(COO)(H){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CC3)	111.1260	0.000	1	111.1260	0.000	1	111.1260	0.000	1	110.1240	2.008	2	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:O[5]-2:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6a]O[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(COO)(OC)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]O[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(COO)(OC){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	110.2250	0.000	1	110.2250	0.000	1	110.2250	0.000	1	110.2250	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(CCN)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(CCN)(COO){1|H<1>,2|C<3>,2|O<1>}	O(CC[5]O)(CCHH)	110.8530	0.000	1	110.8530	0.000	1	110.8530	0.000	1	110.6283	1.635	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6a]C[6])(O[5]C[5,6a])(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6a]C[6])(O[5]C[5,6a])(COO)2{4|C<3>}	O(CC[5]O)(CH3)	110.0305	0.112	2	110.0305	0.013	2	110.9266	0.757	5	110.6283	1.635	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CCH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CCH)(COO){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	111.9980	0.000	1	111.9980	0.000	1	110.9266	0.757	5	110.6283	1.635	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]N[5]C)(O[5]C[5])(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]N[5]C)(O[5]C[5])(COO)2{1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	111.2870	0.041	2	111.2870	0.002	2	110.9266	0.757	5	110.6283	1.635	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:S[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5]S[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(S[5]C[5,6a])(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]S[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(S[5]C[5,6a])(COO)2{2|C<3>}	O(CC[5]O)(CH3)	110.9670	0.293	2	110.9670	0.086	2	110.9670	0.086	2	110.6283	1.635	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:3:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:S[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]N[5]S[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(COO)2	O(CC[5]O)(CH3)	C(C[5]N[5]S[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(COO)2{1|H<1>,5|C<3>}	O(CC[5]O)(CH3)	109.6020	1.278	2	109.6020	1.634	2	110.8302	2.530	6	110.6283	1.635	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:3:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:S[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]N[5]S[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(S[5]C[5])(COO)2	O(CC[5]O)(CH3)	C(C[5]N[5]S[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(S[5]C[5])(COO)2{1|H<1>,5|C<3>}	O(CC[5]O)(CH3)	111.4442	1.471	4	111.4442	2.164	4	110.8302	2.530	6	110.6283	1.635	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:3:3:	3:4:	C[5]-4:O-2:O-1:	S[5]-3:S[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]S[5]2C)(OC)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(COO)	O(CC[5]O)(CH3)	C(C[5]S[5]2C)(OC)(O)	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(COO){4|H<1>}	O(CC[5]O)(CH3)	108.8260	1.140	2	108.8260	1.299	2	108.8260	1.299	2	110.6283	1.635	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:4:3:	3:1:	C[5]-4:O-2:O-1:	N[5]-3:N[5]-2:C-4:C-3:	C-3:H-1:	C(C[5]N[5]2C)(OH)(O)	C[5](N[5]N[5]C)(N[5]C[5])(CCCH)(COO)	O(CC[5]O)(H)	C(C[5]N[5]2C)(OH)(O)	C[5](N[5]N[5]C)(N[5]C[5])(CCCH)(COO){2|C<3>}	O(CC[5]O)(H)	111.9720	0.000	1	111.9720	0.000	1	111.9720	0.000	1	111.9720	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:O[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6a]O[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5,6a]O[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(COO){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)(CC3)	107.8510	0.800	4	107.8510	0.640	4	107.8510	0.640	4	109.1172	3.033	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]O)(N[5]C[5])(CH3)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]O)(N[5]C[5])(CH3)(COO){1|C<3>}	O(CC[5]O)(CC3)	107.6700	0.651	2	107.6700	0.423	2	107.6700	0.423	2	109.1172	3.033	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6]O)(O[5]C[5,6])(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6]O)(O[5]C[5,6])(CH3)(COO){1|C<3>,3|C<4>}	O(CC[5]O)(CH3)	110.7260	0.000	1	111.3060	0.673	2	110.1121	2.651	8	109.1172	3.033	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6]O)(O[5]C[5,6])(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6]O)(O[5]C[5,6])(CH3)(COO){4|C<4>}	O(CC[5]O)(CH3)	111.8860	0.000	1	111.3060	0.673	2	110.1121	2.651	8	109.1172	3.033	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(COO){2|C<3>}	O(CC[5]O)(CH3)	112.9050	0.000	1	112.9050	0.000	1	110.1121	2.651	8	109.1172	3.033	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]H)(O[5]C[5])(CH3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]H)(O[5]C[5])(CH3)(COO){1|O<1>,1|O<2>}	O(CC[5]O)(CCHH)	108.7900	0.279	4	108.7900	0.078	4	110.1121	2.651	8	109.1172	3.033	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:O[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]O)(O[5]C[5])(CCCH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]O)(O[5]C[5])(CCCH)(COO){1|C<4>,3|H<1>}	O(CC[5]O)(CH3)	110.2200	0.000	1	110.2200	0.000	1	110.1121	2.651	8	109.1172	3.033	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:2:3:	3:1:	C[5]-4:O-2:O-1:	C[5]-3:C[6a]-3:O[5]-2:C-3:	C-3:H-1:	C(C[5]C[6a]C[5]O[5])(OH)(O)	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)(H)	C(C[5]C[6a]C[5]O[5])(OH)(O)	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]C[5])(COO){4|C<3>,5|H<1>}	O(CC[5]O)(H)	113.6060	0.000	1	113.6060	0.000	1	113.6060	0.000	1	113.6060	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:O-2:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(OC[6])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(OC[6])(COO){2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	110.7690	0.000	1	110.7690	0.000	1	110.7690	0.000	1	112.0413	5.424	6	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[6a]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]C[5])(COO){1|O<1>,3|H<1>,4|C<3>}	O(CC[5]O)(CH3)	110.7570	0.000	1	110.7570	0.000	1	110.7570	0.000	1	112.0413	5.424	6	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-3:S[5]-2:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]S[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]N)(S[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[6a]C[5]S[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]N)(S[5]C[5])(COO){2|C<3>,5|H<1>}	O(CC[5]O)(CCHH)	111.7660	0.000	1	111.7660	0.000	1	111.7660	0.000	1	112.0413	5.424	6	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[6a]-3:N[5]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[6a]N[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]N[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO){1|Cl<1>,1|H<1>,1|S<2>,3|C<3>}	O(CC[5]O)(CH3)	112.7500	0.000	1	112.9853	10.552	3	112.9853	10.552	3	112.0413	5.424	6	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[6a]-3:N[5]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[6a]N[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]N[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO){2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	109.8610	0.000	1	112.9853	10.552	3	112.9853	10.552	3	112.0413	5.424	6	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[6a]-3:N[5]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[6a]N[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]N[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO){3|C<3>,3|H<1>}	O(CC[5]O)(CH3)	116.3450	0.000	1	112.9853	10.552	3	112.9853	10.552	3	112.0413	5.424	6	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:3:	C[5]-4:O-2:H-1:	C[5,6a]-3:C[5,6a]-3:C-3:H-1:	C-3:C-3:	C(C[5]C[5,6a]2H)(OC)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CHO)(H)	O(CC[5]H)(CNO)	C(C[5]C[5,6a]2H)(OC)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CHO)(H){2|H<1>,4|C<3>}	O(CC[5]H)(CNO)	118.9450	0.000	1	118.9450	0.000	1	118.9450	0.000	1	118.9450	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(COO)(H){1|H<1>,5|C<3>}	O(CC[5]O)(CH3)	112.4940	0.000	1	112.4940	0.000	1	112.4940	0.000	1	110.6938	2.202	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5,6a]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6a]N[5,6a]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]N[5,6a]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(COO)(H){1|H<1>,1|O<1>,4|C<3>}	O(CC[5]O)(CH3)	112.2570	0.000	1	112.2570	0.000	1	110.7905	4.301	2	110.6938	2.202	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5,6a]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6a]N[5,6a]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]N[5,6a]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(H){1|H<1>,1|O<1>,4|C<3>}	O(CC[5]O)(CCHH)	109.3240	0.000	1	109.3240	0.000	1	110.7905	4.301	2	110.6938	2.202	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6a]N[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]N[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(COO)(H){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	109.2560	0.000	1	109.2560	0.000	1	109.2560	0.000	1	110.6938	2.202	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	O(CC[5]O)(CH3)	111.9710	0.393	3	111.9710	0.155	3	111.6572	0.497	4	110.6938	2.202	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]N)(C[5]P[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]N)(C[5]P[5]C)(COO)(H){1|P<3>,2|C<3>}	O(CC[5]O)(CH3)	110.7160	0.000	1	110.7160	0.000	1	111.6572	0.497	4	110.6938	2.202	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]H)(N[5]C[5,5]S)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]H)(N[5]C[5,5]S)(COO)(H){1|H<1>,2|C<4>}	O(CC[5]O)(CC3)	108.7000	0.844	3	108.7000	0.712	3	109.8169	3.321	7	110.6938	2.202	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]C[6a])(N[5]C[5,6]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]C[6a])(N[5]C[5,6]C)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	112.7970	0.000	1	112.7970	0.000	1	109.8169	3.321	7	110.6938	2.202	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]H)(N[5]C[5,6]S)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]H)(N[5]C[5,6]S)(COO)(H){1|H<1>,2|C<4>}	O(CC[5]O)(CC3)	110.4000	0.000	1	110.4000	0.000	1	109.8169	3.321	7	110.6938	2.202	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]S)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]S)(COO)(H){1|C<4>,2|H<1>}	O(CC[5]O)(CC3)	108.0500	0.000	1	108.0500	0.000	1	109.8169	3.321	7	110.6938	2.202	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]O)(N[5]C[5]2)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]O)(N[5]C[5]2)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	O(CC[5]O)(CCHH)	111.3710	0.000	1	111.3710	0.000	1	109.8169	3.321	7	110.6938	2.202	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,5a]-3:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]N[5,5a]C[5]H)(OC)(O)	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]N[5,5a]C[5]H)(OC)(O)	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]C)(COO)(H){1|N<3>,3|C<3>}	O(CC[5]O)(CH3)	110.7160	0.000	1	110.7160	0.000	1	110.7160	0.000	1	110.6938	2.202	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	110.9060	0.000	1	110.9060	0.000	1	111.0455	0.039	2	110.6938	2.202	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	111.1850	0.000	1	111.1850	0.000	1	111.0455	0.039	2	110.6938	2.202	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]N[5]2H)(OC)(O)	C[5](N[5]C[5]C)2(COO)(H)	O(CC[5]O)(CH3)	C(C[5]N[5]2H)(OC)(O)	C[5](N[5]C[5]C)2(COO)(H){4|H<1>}	O(CC[5]O)(CH3)	111.7620	0.219	2	111.7620	0.048	2	111.0283	1.639	3	110.6938	2.202	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]N[5]2H)(OC)(O)	C[5](N[5]C[6a]C[5])2(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]N[5]2H)(OC)(O)	C[5](N[5]C[6a]C[5])2(COO)(H){1|H<1>,6|C<3>}	O(CC[5]O)(CCHH)	109.5610	0.000	1	109.5610	0.000	1	111.0283	1.639	3	110.6938	2.202	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-3:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]C)(COO)(OH)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]C)(COO)(OH){1|O<1>,2|C<4>}	O(CC[5]O)(CCHH)	111.2120	0.000	1	111.2120	0.000	1	111.2120	0.000	1	111.1546	2.420	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,6a]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6a]2O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(COO)(OH)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]2O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(COO)(OH){2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	112.1645	0.173	2	112.1645	0.030	2	112.1645	0.030	2	111.1546	2.420	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(COO)(OH)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(COO)(OH){1|C<4>,3|C<3>}	O(CC[5]O)(CCHH)	109.9500	0.000	1	109.9500	0.000	1	112.2260	2.089	5	111.1546	2.420	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(COO)(OH){2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	113.0810	0.147	2	113.0810	0.022	2	112.2260	2.089	5	111.1546	2.420	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(COO)(OH)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(COO)(OH){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)(CCHH)	112.5090	1.237	2	112.5090	1.531	2	112.2260	2.089	5	111.1546	2.420	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5,6a]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6a]N[5,6a]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(COO)(OH)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]N[5,6a]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(COO)(OH){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	O(CC[5]O)(CCHH)	111.1920	0.000	1	111.1920	0.000	1	111.5560	0.264	3	111.1546	2.420	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5,6a]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6a]N[5,6a]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(OH)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]N[5,6a]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]N[5,6a]C[6a])(COO)(OH){1|H<1>,1|O<1>,4|C<3>}	O(CC[5]O)(CCHH)	111.7380	0.574	2	111.7380	0.330	2	111.5560	0.264	3	111.1546	2.420	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6a]N[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S[5])(COO)(OO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]N[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S[5])(COO)(OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>,2|O<1>}	O(CC[5]O)(CCHH)	109.3030	0.000	1	109.3030	0.000	1	109.3030	0.000	1	111.1546	2.420	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(COO)(OC)	O(CC[5]O)(CH3)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(COO)(OC){1|C<3>,1|P<4>}	O(CC[5]O)(CH3)	109.5690	0.000	1	109.5690	0.000	1	109.5690	0.000	1	111.1546	2.420	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:S-2:	C-3:C-4:	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(COO)(SS)	O(CC[5]O)(CH3)	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5,6a]H)(C[5]C[5,6a]O)(COO)(SS){2|C<3>}	O(CC[5]O)(CH3)	110.7920	0.000	1	110.7920	0.000	1	110.7920	0.000	1	111.1546	2.420	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5]N[5]O)(OC)(O)	C[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO)(OH)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]O)(OC)(O)	C[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO)(OH){1|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	109.5550	0.000	1	109.5550	0.000	1	109.5550	0.000	1	111.1546	2.420	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:2:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5]N[5]O)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(COO)(OSi)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]O)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(COO)(OSi){3|C<3>,3|H<1>}	O(CC[5]O)(CH3)	107.9160	0.000	1	107.9160	0.000	1	107.9160	0.000	1	111.1546	2.420	16	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:1:	C[5]-4:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5,6a]C[6a]C[5])(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CHO)	O(CC[5]H)(H)	C(C[5]C[5,6a]C[6a]C[5])(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CHO){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(CC[5]H)(H)	115.1120	0.000	1	115.1120	0.000	1	115.1120	0.000	1	115.1120	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C[6a]-3:C-3:	C(C[5]C[5,6a]C[6a]C[5])(OC[6a])(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(COO)	O(C[6a]C[6a]2)(CC[5]O)	C(C[5]C[5,6a]C[6a]C[5])(OC[6a])(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(COO){1|C<4>,3|H<1>,4|C<3>}	O(C[6a]C[6a]2)(CC[5]O)	107.8720	0.000	1	107.8720	0.000	1	107.8720	0.000	1	107.8720	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5a]-3:C[6a]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5a]C[6a]N[5])(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(N[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5a]C[6a]N[5])(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(N[5]C[5]H)(COO){1|O<1>,3|H<1>,4|C<3>}	O(CC[5]O)(CH3)	110.6690	0.000	1	110.6690	0.000	1	110.6690	0.000	1	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,6a]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]2C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]2C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(COO)2{1|H<1>,1|O<1>,1|O<2>,3|C<3>}	O(CC[5]O)(CCHH)	110.9020	0.055	2	110.9020	0.003	2	110.9020	0.003	2	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	111.3080	1.772	2	111.3080	3.140	2	111.2823	1.572	3	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CSiC)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CSiC)(COO){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.2310	0.000	1	111.2310	0.000	1	111.2823	1.572	3	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(COO){4|H<1>,6|C<3>}	O(CC[5]O)(CH3)	108.9880	0.000	1	108.9880	0.000	1	108.9880	0.000	1	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5a]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]S[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]S[5]H)(COO){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	O(CC[5]O)(CH3)	112.5580	0.745	2	112.5580	0.555	2	112.5580	0.555	2	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(COO){1|O<2>,2|H<1>,5|C<3>}	O(CC[5]O)(CCHH)	111.9100	0.000	1	111.9100	0.000	1	111.9100	0.000	1	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[6a]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO){1|F<1>,2|H<1>,2|O<1>,4|C<3>}	O(CC[5]O)(CC3)	111.1970	0.000	1	111.1970	0.000	1	111.0180	0.100	4	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[6a]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO){1|F<1>,2|H<1>,2|O<1>,4|C<3>}	O(CC[5]O)(CH3)	110.9583	0.359	3	110.9583	0.129	3	111.0180	0.100	4	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(COO)2	O(CC[5]O)(CCCH)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)(CCCH)	112.0015	1.850	2	112.0015	3.424	2	112.0015	3.424	2	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C)(C[5]N[5,6]C)(CCC)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C)(C[5]N[5,6]C)(CCC)(COO){1|C<3>,1|N<3>}	O(CC[5]O)(CH3)	111.2850	0.000	1	111.2850	0.000	1	110.3567	2.273	6	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]2)(C[5]C[5]C)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]2)(C[5]C[5]C)(COO)2{1|Ru<10>,2|C<3>,2|C<4>}	O(CC[5]O)(CH3)	109.7105	1.542	2	109.7105	2.378	2	110.3567	2.273	6	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CCH)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CCH)(COO){1|C<3>,3|H<1>}	O(CC[5]O)(CC3)	108.5510	0.000	1	108.5510	0.000	1	110.3567	2.273	6	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]N[5]C)(C[5]N[5]O)(COO)2	O(CC[5]O)(CCCH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]N[5]C)(C[5]N[5]O)(COO)2{1|C<3>}	O(CC[5]O)(CCCH)	110.5260	0.000	1	110.5260	0.000	1	110.3567	2.273	6	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]N[5]C)(C[5]N[5]O)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]N[5]C)(C[5]N[5]O)(COO)2{1|C<3>}	O(CC[5]O)(CCHH)	112.3570	0.000	1	112.3570	0.000	1	110.3567	2.273	6	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]C)(N[5]C[5,5]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]C)(N[5]C[5,5]H)(COO)2{1|C<3>,1|N<3>,2|H<1>}	O(CC[5]O)(CCHH)	110.0433	1.262	4	110.0433	1.592	4	110.6865	2.687	14	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]H)(COO)2{1|H<1>,2|C<3>}	O(CC[5]O)(CCHH)	111.2090	1.369	2	111.2090	1.874	2	110.6865	2.687	14	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]O)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]O)(COO)2{1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	110.8970	1.425	4	110.8970	2.030	4	110.6865	2.687	14	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO)2{1|C<2>,1|N<3>,2|C<3>}	O(CC[5]O)(CCHH)	109.0180	0.566	2	109.0180	0.320	2	110.6865	2.687	14	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(COO)2{2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	112.6980	2.414	2	112.6980	5.828	2	110.6865	2.687	14	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	111.6110	0.000	1	111.6110	0.000	1	111.6110	0.000	1	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5a]-3:C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5a]C[5]2)(OC)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]O)2(COO)	O(CC[5]O)(CH3)	C(C[5]C[5a]C[5]2)(OC)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]O)2(COO){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	O(CC[5]O)(CH3)	110.1190	0.000	1	110.1190	0.000	1	110.1190	0.000	1	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5a]-3:C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5a]C[5]N[5])(OC)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5a]C[5]N[5])(OC)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO){1|H<1>,1|N<3>,4|C<3>}	O(CC[5]O)(CH3)	112.3400	0.544	2	112.3400	0.296	2	112.3400	0.296	2	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H)(COO){2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	110.4310	0.000	1	110.4310	0.000	1	110.0190	0.339	2	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(COO){1|O<1>,2|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	109.6070	0.000	1	109.6070	0.000	1	110.0190	0.339	2	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(COO)2{1|O<1>,1|O<2>,3|C<3>}	O(CC[5]O)(CCHH)	110.4250	1.052	2	110.4250	1.107	2	110.4250	1.107	2	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]N[5,6]C[5]C)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(COO)2	O(CC[5]O)(CH3)	C(C[5]N[5,6]C[5]C)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(COO)2{1|C<3>,1|C<4>,4|H<1>}	O(CC[5]O)(CH3)	111.2770	2.875	2	111.2770	8.266	2	111.2770	8.266	2	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5]C)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5]C)(COO)2{5|C<3>}	O(CC[5]O)(CH3)	112.9070	2.601	2	112.9070	6.764	2	112.9070	6.764	2	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-3:C-3:N-3:	C-3:C-4:	C(C[5]C[5]N[5]N)(OC)(O)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(COO)(NCN)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]N)(OC)(O)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(COO)(NCN){4|C<3>}	O(CC[5]O)(CH3)	110.8310	0.000	1	110.8310	0.000	1	110.8310	0.000	1	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(COO)2	O(CC[5]O)(CH3)	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(COO)2{1|C<4>,2|C<3>,3|H<1>}	O(CC[5]O)(CH3)	110.9765	0.166	2	110.9765	0.028	2	110.9765	0.028	2	110.9924	2.025	51	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:3:3:	4:3:	C[5]-4:O-2:O-1:	C[5a]-3:C[5]-3:N[5]-3:C-3:	C[6]-4:C-3:	C(C[5]C[5a]C[5]N[5])(OC[6])(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO)	O(C[6]C[6]2H)(CC[5]O)	C(C[5]C[5a]C[5]N[5])(OC[6])(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO){1|H<1>,1|N<3>,4|C<3>}	O(C[6]C[6]2H)(CC[5]O)	110.3990	0.000	1	110.3990	0.000	1	110.3990	0.000	1	110.3990	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:1:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C-3:H-1:	C(C[5]C[5,6a]2C)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(COO)	O(CC[5]O)(H)	C(C[5]C[5,6a]2C)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(COO){2|H<1>,4|C<3>}	O(CC[5]O)(H)	114.3045	0.112	2	114.3045	0.013	2	114.3045	0.013	2	114.7608	3.275	4	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:1:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-3:	C-3:H-1:	C(C[5]C[5,6a]C[6a]C[5])(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)(H)	C(C[5]C[5,6a]C[6a]C[5])(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(COO){2|C<4>,3|H<1>,4|C<3>}	O(CC[5]O)(H)	117.3360	0.000	1	117.3360	0.000	1	115.2170	8.980	2	114.7608	3.275	4	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:1:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-3:	C-3:H-1:	C(C[5]C[5,6a]C[6a]C[5])(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]CH)(COO)	O(CC[5]O)(H)	C(C[5]C[5,6a]C[6a]C[5])(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]CH)(COO){3|H<1>,4|C<3>}	O(CC[5]O)(H)	113.0980	0.000	1	113.0980	0.000	1	115.2170	8.980	2	114.7608	3.275	4	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C[6a]-3:C-3:	C(C[5]C[5]2C)(OC[6a])(O)	C[5](C[5]N[5]C)(C[5]N[5]O)(CH3)(COO)	O(C[6a]C[6a]2)(CC[5]O)	C(C[5]C[5]2C)(OC[6a])(O)	C[5](C[5]N[5]C)(C[5]N[5]O)(CH3)(COO){1|C<4>}	O(C[6a]C[6a]2)(CC[5]O)	110.6550	0.000	2	110.6550	0.000	2	110.6550	0.000	2	110.9123	0.199	3	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:3:	C[5]-4:O-2:O-1:	N[5]-3:C[6a]-3:C[5]-4:C-3:	C[6a]-3:C-3:	C(C[5]C[6a]C[5]N[5])(OC[6a])(O)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(C[6a]C[6a]2)(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC[6a])(O)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(COO){1|O<1>,2|H<1>,5|C<3>}	O(C[6a]C[6a]2)(CC[5]O)	111.4270	0.000	1	111.4270	0.000	1	111.4270	0.000	1	110.9123	0.199	3	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5a]-3:C[5a]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5,5a]C[5a]C[5])(OC)(O)	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5a]C[5a]C[5])(OC)(O)	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(COO){1|H<1>,1|N<3>,2|C<4>,5|C<3>}	O(CC[5]O)(CCHH)	114.6920	0.000	1	114.6920	0.000	1	114.6920	0.000	1	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5a]-3:C[6a]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5,5a]C[6a]C[5])(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(C[5]C[5]CC)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5a]C[6a]C[5])(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(C[5]C[5]CC)(COO){1|N<3>,4|C<3>,4|H<1>}	O(CC[5]O)(CH3)	111.7460	0.000	1	111.7460	0.000	1	111.7460	0.000	1	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5a]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5a]N[5]C)(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CCCH)	C(C[5]C[5,5a]N[5]C)(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[5]H)(CH3)(COO){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)(CCCH)	110.8240	0.000	1	110.8240	0.000	1	110.8240	0.000	1	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CC[6a]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CC[6a]HH)(COO){1|H<1>,1|O<1>,3|C<3>}	O(CC[5]O)(CH3)	113.0260	0.000	1	113.0260	0.000	1	112.5080	0.537	2	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CH3)(COO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)(CCHH)	111.9900	0.000	1	111.9900	0.000	1	112.5080	0.537	2	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(COO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5]O)(CH3)	112.2320	0.000	2	112.2320	0.000	2	110.7399	1.692	7	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(COO){1|H<1>,2|C<3>}	O(CC[5]O)(CCHH)	110.3350	0.000	1	110.3350	0.000	1	110.7399	1.692	7	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CH3)(COO){1|H<1>,2|C<3>}	O(CC[5]O)(CC3)	109.1615	0.616	2	109.1615	0.379	2	110.7399	1.692	7	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]C)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]C)(CH3)(COO){1|H<1>,4|C<3>}	O(CC[5]O)(CH3)	111.0285	0.088	2	111.0285	0.008	2	110.7399	1.692	7	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[6a]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CO)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CO)(COO){1|O<2>,4|C<3>,4|H<1>}	O(CC[5]O)(CH3)	110.5250	0.000	1	110.5250	0.000	1	110.5250	0.000	1	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HH)(COO){1|H<1>,1|O<2>,3|C<3>}	O(CC[5]O)(CH3)	113.2200	0.000	1	113.2200	0.000	1	110.7463	3.020	6	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(COO){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)(CCHH)	112.1280	0.000	1	112.1280	0.000	1	110.7463	3.020	6	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CCCH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CCCH)(COO){1|H<1>,2|C<3>,2|O<1>}	O(CC[5]O)(CCHH)	110.1160	0.000	1	110.1160	0.000	1	110.7463	3.020	6	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(COO){1|H<1>,2|C<3>,2|O<1>}	O(CC[5]O)(CCHH)	108.9415	0.117	2	108.9415	0.014	2	110.7463	3.020	6	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCHH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCHH)(COO){1|H<1>,2|C<3>,2|O<1>}	O(CC[5]O)(CCHH)	111.1310	0.000	1	111.1310	0.000	1	110.7463	3.020	6	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]C)(C[5]N[5]H)(CC[6a]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]C)(C[5]N[5]H)(CC[6a]HH)(COO){1|C<3>,1|C<4>}	O(CC[5]O)(CH3)	112.6250	0.000	1	112.6250	0.000	1	110.8400	1.235	7	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO){1|C<4>,2|C<3>}	O(CC[5]O)(CCHH)	110.7800	0.000	1	110.7800	0.000	1	110.8400	1.235	7	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO){1|C<4>,2|H<1>}	O(CC[5]O)(CH3)	110.5123	0.994	3	110.5123	0.988	3	110.8400	1.235	7	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]O[5]O)(CH3)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]O[5]O)(CH3)(COO){1|C<4>,1|H<1>}	O(CC[5]O)(CC3)	109.5620	0.000	1	109.5620	0.000	1	110.8400	1.235	7	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.3760	0.000	1	111.3760	0.000	1	110.8400	1.235	7	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO){2|C<3>}	O(CC[5]O)(CCHH)	109.2490	0.000	1	109.2490	0.000	1	110.8941	0.803	10	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO){2|C<3>}	O(CC[5]O)(CH3)	109.9670	0.000	1	109.9670	0.000	1	110.8941	0.803	10	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]C)(N[5]C[5]C)(CC[6a]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]C)(N[5]C[5]C)(CC[6a]HH)(COO){2|C<3>}	O(CC[5]O)(CCHH)	110.8570	0.000	1	110.8570	0.000	1	110.8941	0.803	10	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]O)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]O)(CCHH)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	110.4260	0.000	1	110.4260	0.000	1	110.8941	0.803	10	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CHHO)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CHHO)(COO){1|C<3>,1|C<4>,1|O<1>}	O(CC[5]O)(CH3)	111.1147	0.623	3	111.1147	0.388	3	110.8941	0.803	10	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHO)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHO)(COO){1|O<1>,2|C<4>}	O(CC[5]O)(CH3)	111.4830	0.543	2	111.4830	0.295	2	110.8941	0.803	10	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]CH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]CH)(COO){1|C<3>,1|O<1>}	O(CC[5]O)(CH3)	112.1320	0.000	1	112.1320	0.000	1	110.8941	0.803	10	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)(CCHH)	110.7350	0.980	2	110.7350	0.960	2	110.7350	0.960	2	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(COO){5|C<3>}	O(CC[5]O)(CH3)	110.3510	0.000	1	110.3510	0.000	1	111.4662	0.691	5	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO){3|C<3>}	O(CC[5]O)(CH3)	111.7450	0.635	4	111.7450	0.403	4	111.4662	0.691	5	111.0717	1.555	43	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	4:3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-4:C-3:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)(COO){2|C<3>,2|H<1>}	O(CC[6a]HH)(CC[5]O)	108.9380	0.000	1	108.9380	0.000	1	108.9380	0.000	1	110.5094	1.280	8	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	4:3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-4:C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]HH)(CC[5]O)	110.2010	0.000	1	110.4278	0.441	6	110.4278	0.441	6	110.5094	1.280	8	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	4:3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-4:C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO){1|C<3>,2|C<4>}	O(CC[6a]HH)(CC[5]O)	110.7847	0.810	3	110.4278	0.441	6	110.4278	0.441	6	110.5094	1.280	8	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	4:3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-4:C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO){1|C<4>,2|H<1>}	O(CC[6a]HH)(CC[5]O)	110.2350	0.000	1	110.4278	0.441	6	110.4278	0.441	6	110.5094	1.280	8	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	4:3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-3:C-4:C-3:	C-4:C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CH3)(COO){1|H<1>,2|C<4>}	O(CC[6a]HH)(CC[5]O)	109.7770	0.000	1	110.4278	0.441	6	110.4278	0.441	6	110.5094	1.280	8	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:3:4:3:	4:3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-3:C-4:C-3:	C-4:C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]O)(CH3)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]O)(CH3)(COO){2|C<3>,2|C<4>}	O(CC[6a]HH)(CC[5]O)	112.5700	0.000	1	112.5700	0.000	1	112.5700	0.000	1	110.5094	1.280	8	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:1:	C[5]-4:O-2:O-1:	C[5,6a]-3:C-4:O[5]-2:C-3:	C-3:H-1:	C(C[5]C[5,6a]O[5]C)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]CH)(O[5]C[5])(COO)	O(CC[5]O)(H)	C(C[5]C[5,6a]O[5]C)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]CH)(O[5]C[5])(COO){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)(H)	109.2890	0.000	1	109.2890	0.000	1	109.2890	0.000	1	109.2890	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C-4:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5,6a]O[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(O[5]C[5])(COO)	O(CC[5]O)(CC3)	C(C[5]C[5,6a]O[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(O[5]C[5])(COO){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)(CC3)	108.8690	0.000	1	108.8690	0.000	1	108.8690	0.000	1	111.5882	1.683	11	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]C[5])(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	113.6920	0.000	1	113.6920	0.000	1	112.5925	2.418	2	111.5882	1.683	11	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]N[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]N[5])(COO){2|H<1>}	O(CC[5]O)(CH3)	111.4930	0.000	1	111.4930	0.000	1	112.5925	2.418	2	111.5882	1.683	11	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C-4:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]C)(CC[6a]HH)(O[5]C[5])(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]C)(CC[6a]HH)(O[5]C[5])(COO){1|H<1>,2|C<3>}	O(CC[5]O)(CC3)	110.5320	0.000	1	110.5320	0.000	1	111.7202	0.979	6	111.5882	1.683	11	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C-4:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]O)(CC[6a]CH)(O[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]O)(CC[6a]CH)(O[5]C[5])(COO){1|C<4>,3|H<1>}	O(CC[5]O)(CH3)	112.5470	0.536	3	112.5470	0.287	3	111.7202	0.979	6	111.5882	1.683	11	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C-4:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(CC[6a]HH)(O[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(CC[6a]HH)(O[5]C[5])(COO){1|O<1>,1|O<2>,2|C<3>}	O(CC[5]O)(CCHH)	111.0740	0.147	2	111.0740	0.022	2	111.7202	0.979	6	111.5882	1.683	11	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5])(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[5]O)(CH3)	111.5590	0.000	1	111.5590	0.000	1	111.5590	0.000	1	111.5882	1.683	11	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(O[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(O[5]C[5])(COO){3|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	111.5360	0.000	1	111.5360	0.000	1	111.5360	0.000	1	111.5882	1.683	11	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6,6a]C[6])(C[5]C[5,6a]CH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6,6a]C[6])(C[5]C[5,6a]CH)(COO)(H){1|C<2>,1|H<1>,2|C<3>}	O(CC[5]O)(H)	118.1680	0.000	1	118.1680	0.000	1	118.1680	0.000	1	112.3754	7.522	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]CH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]CH)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)(H)	115.7460	0.000	1	115.7460	0.000	1	113.0473	3.004	6	112.3754	7.522	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO)(H){1|I<1>,2|C<3>,2|H<1>}	O(CC[5]O)(H)	113.7105	0.308	2	113.7105	0.095	2	113.0473	3.004	6	112.3754	7.522	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)(H){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)(H)	111.4365	0.964	2	111.4365	0.929	2	113.0473	3.004	6	112.3754	7.522	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,6a]C[5]H)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)(H)	112.2440	0.000	1	112.2440	0.000	1	113.0473	3.004	6	112.3754	7.522	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:1:	C[5]-4:O-2:O-1:	N[4,5]-3:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]N[4,5]C[5]H)(OH)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	O(CC[5]O)(H)	C(C[5]N[4,5]C[5]H)(OH)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)(H)	109.8470	0.000	1	109.8000	0.004	2	109.8000	0.004	2	112.3754	7.522	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:1:	C[5]-4:O-2:O-1:	N[4,5]-3:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]N[4,5]C[5]H)(OH)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	O(CC[5]O)(H)	C(C[5]N[4,5]C[5]H)(OH)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,2|O<1>}	O(CC[5]O)(H)	109.7530	0.000	1	109.8000	0.004	2	109.8000	0.004	2	112.3754	7.522	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:1:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]N[5,5]C[5]H)(OH)(O)	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]N[5,5]C[5]H)(OH)(O)	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5]HH)(COO)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	O(CC[5]O)(H)	112.0950	0.000	1	112.0950	0.000	1	110.0215	8.599	2	112.3754	7.522	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:1:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]N[5,5]C[5]H)(OH)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]N[5,5]C[5]H)(OH)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(COO)(H){1|O<1>,1|O<2>,2|C<4>}	O(CC[5]O)(H)	107.9480	0.000	1	107.9480	0.000	1	110.0215	8.599	2	112.3754	7.522	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:1:	C[5]-4:O-2:O-1:	N[5,6a]-3:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]N[5,6a]C[5]H)(OH)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]N[5,6a]C[5]H)(OH)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]HH)(COO)(H){1|O<1>,2|C<3>}	O(CC[5]O)(H)	112.3867	2.603	3	112.3867	6.777	3	112.3867	6.777	3	112.3754	7.522	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]C[6a]O[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]C[6a]O[5]H)(COO)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(CC[5]O)(CCHH)	112.1000	0.000	1	112.1000	0.000	1	112.1000	0.000	1	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-3:P[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]P[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(P[5]C[6a]2C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]P[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(P[5]C[6a]2C[5])(COO)(H){1|C<4>,2|O<2>,3|H<1>,4|C<3>}	O(CC[5]O)(CH3)	111.3660	0.000	1	111.3660	0.000	1	111.3660	0.000	1	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5,6]C[5,6a]H)(OC)(O)	C[5](C[5,6a]C[5,6a]O[6a])(C[5,5,6]C[5,5,6]2H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5,6]C[5,6a]H)(OC)(O)	C[5](C[5,6a]C[5,6a]O[6a])(C[5,5,6]C[5,5,6]2H)(COO)(H){2|C<3>,2|H<1>,3|C<4>}	O(CC[5]O)(CCHH)	110.1530	1.258	4	110.1530	1.582	4	110.1530	1.582	4	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(COO)(H){1|O<2>,2|C<3>,5|C<4>}	O(CC[5]O)(CH3)	110.6170	0.000	1	110.6170	0.000	1	110.8540	0.223	3	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(COO)(H){1|O<1>,2|H<1>,5|C<3>}	O(CC[5]O)(CH3)	110.9725	0.602	2	110.9725	0.362	2	110.8540	0.223	3	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]N[5]H)(COO)(H)	O(CC[5]O)(CCCH)	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]N[5]H)(COO)(H){1|H<1>,2|O<2>,3|C<3>}	O(CC[5]O)(CCCH)	110.8340	0.000	1	110.8340	0.000	1	110.5522	0.432	11	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(COO)(H){1|O<2>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.5280	0.000	1	111.5280	0.000	1	110.5522	0.432	11	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]H)(COO)(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	O(CC[5]O)(CH3)	110.1875	0.951	2	110.1875	0.905	2	110.5522	0.432	11	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(COO)(H){1|H<1>,5|C<3>}	O(CC[5]O)(CCHH)	110.1555	0.612	2	110.1555	0.374	2	110.5522	0.432	11	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	110.5730	0.000	1	110.5730	0.000	1	110.5522	0.432	11	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)(CH3)	110.8693	0.558	3	110.8693	0.311	3	110.5522	0.432	11	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	109.8450	0.000	1	109.8450	0.000	1	110.5522	0.432	11	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:O-1:	C-3:C-4:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]OO)(COO)(O)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]OO)(COO)(O){1|O<1>,3|C<3>}	O(CC[5]O)(CH3)	111.4810	0.000	1	111.4810	0.000	1	111.4810	0.000	1	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:F-1:	C-3:C-4:	C(C[5]C[5]2F)(OC)(O)	C[5](C[5]C[5,6]C[6a])(C[5]C[5,6]HH)(COO)(F)	O(CC[5]O)(CCHH)	C(C[5]C[5]2F)(OC)(O)	C[5](C[5]C[5,6]C[6a])(C[5]C[5,6]HH)(COO)(F){1|C<4>,4|C<3>}	O(CC[5]O)(CCHH)	114.2450	0.000	1	114.2450	0.000	1	114.0560	0.071	2	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:F-1:	C-3:C-4:	C(C[5]C[5]2F)(OC)(O)	C[5](C[5]C[5,6]C[6a])(C[5]C[5,6]HH)(COO)(F)	O(CC[5]O)(CH3)	C(C[5]C[5]2F)(OC)(O)	C[5](C[5]C[5,6]C[6a])(C[5]C[5,6]HH)(COO)(F){1|C<4>,4|C<3>}	O(CC[5]O)(CH3)	113.8670	0.000	1	113.8670	0.000	1	114.0560	0.071	2	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5,6]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5,6]HH)(COO)(H){1|O<1>,4|C<3>}	O(CC[5]O)(CH3)	109.8780	0.000	1	109.8780	0.000	1	112.0573	2.187	4	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]CH)(COO)(H){1|C<4>,3|C<3>}	O(CC[5]O)(CH3)	112.5600	0.000	1	112.5600	0.000	1	112.0573	2.187	4	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(COO)(H){2|C<3>}	O(CC[5]O)(CH3)	113.1740	0.000	1	113.1740	0.000	1	112.0573	2.187	4	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5]N[6])(C[5]P[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5]N[6])(C[5]P[5]HH)(COO)(H){1|W<6>,3|C<4>}	O(CC[5]O)(CCHH)	112.6170	0.000	1	112.6170	0.000	1	112.0573	2.187	4	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]HH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	O(CC[5]O)(CH3)	111.1240	1.208	3	111.1240	1.460	3	110.4427	2.613	13	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[3x5]C[5])(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[3x5]C[5])(C[5]O[5]CH)(COO)(H){1|O<1>,3|C<4>}	O(CC[5]O)(CH3)	110.6900	0.000	1	110.6900	0.000	1	110.4427	2.613	13	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(COO)(H){1|C<2>,1|C<4>,1|N<3>,4|H<1>}	O(CC[5]O)(CCHH)	111.2190	0.000	1	111.2190	0.000	1	110.4427	2.613	13	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(CC[5]O)(CC3)	109.3500	0.000	1	109.5767	0.378	3	110.4427	2.613	13	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)(CC3)	110.2730	0.000	1	109.5767	0.378	3	110.4427	2.613	13	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H){1|O<1>,2|C<4>,3|H<1>}	O(CC[5]O)(CC3)	109.1070	0.000	1	109.5767	0.378	3	110.4427	2.613	13	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H){1|O<1>,2|C<4>,3|H<1>}	O(CC[5]O)(CH3)	109.3430	1.985	3	109.3430	3.941	3	110.4427	2.613	13	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]CH)(COO)(H){1|O<1>,1|O<2>,2|C<4>}	O(CC[5]O)(CH3)	109.8750	0.000	1	109.8750	0.000	1	110.4427	2.613	13	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]S[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]S[5]HH)(COO)(H){1|H<1>,1|O<1>,2|C<4>}	O(CC[5]O)(CCHH)	113.8400	0.000	1	113.8400	0.000	1	110.4427	2.613	13	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(COO)(H){2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	108.3980	0.000	1	108.3980	0.000	1	110.4072	2.269	23	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]HH)(COO)(H){2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	109.3620	0.000	1	109.3620	0.000	1	110.4072	2.269	23	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	O(CC[5]O)(CC3)	109.8980	2.406	2	109.8980	5.787	2	110.4072	2.269	23	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	O(CC[5]O)(CCHH)	109.9090	0.000	1	112.0795	9.422	2	110.4072	2.269	23	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H){1|S<3>,2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	114.2500	0.000	1	112.0795	9.422	2	110.4072	2.269	23	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H){1|C<3>,1|N<2>,4|H<1>}	O(CC[5]O)(CCHH)	109.8580	0.000	1	109.8580	0.000	1	110.4072	2.269	23	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H){1|O<1>,2|C<4>,3|H<1>}	O(CC[5]O)(CH3)	110.1243	1.295	7	110.1243	1.677	7	110.4072	2.269	23	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]N[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]N[5]H)(COO)(H){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	O(CC[5]O)(CH3)	110.3410	0.000	1	110.3410	0.000	1	110.4072	2.269	23	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]CH)(COO)(H){1|H<1>,1|O<1>,2|C<4>}	O(CC[5]O)(CH3)	109.9875	0.453	2	109.9875	0.205	2	110.4072	2.269	23	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H){1|H<1>,1|O<1>,2|C<4>}	O(CC[5]O)(CH3)	111.4573	1.579	4	111.2014	2.198	5	110.4072	2.269	23	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H){1|H<1>,2|C<4>,3|O<1>}	O(CC[5]O)(CH3)	110.1780	0.000	1	111.2014	2.198	5	110.4072	2.269	23	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	110.6000	0.000	1	110.6000	0.000	1	110.4072	2.269	23	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,6a]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,6a]C[5]H)(OC)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]N[5,6a]C[5]H)(OC)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]HH)(COO)(H){1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	111.0280	2.406	2	110.7837	3.072	3	110.7837	3.072	3	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5,6a]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]N[5,6a]C[5]H)(OC)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]N[5,6a]C[5]H)(OC)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]HH)(COO)(H){2|C<3>,2|O<1>}	O(CC[5]O)(CH3)	110.2950	0.000	1	110.7837	3.072	3	110.7837	3.072	3	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5,5]C)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5,5]C)(C[5]O[5]CH)(COO)(H){2|N<3>}	O(CC[5]O)(CC3)	112.8130	0.000	1	112.8130	0.000	1	110.9510	1.645	16	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	111.3110	0.000	1	111.3110	0.000	1	110.9510	1.645	16	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(COO)(H){2|C<3>,4|H<1>}	O(CC[5]O)(CH3)	109.5110	0.000	1	110.2665	1.142	2	110.9510	1.645	16	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(COO)(H){2|C<4>,5|H<1>}	O(CC[5]O)(CH3)	111.0220	0.000	1	110.2665	1.142	2	110.9510	1.645	16	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(COO)(H){2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	112.1960	0.000	2	112.1960	0.000	2	110.9510	1.645	16	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(COO)(H){3|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	113.4770	0.000	1	113.4770	0.000	1	110.9510	1.645	16	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(COO)(H){1|Br<1>,1|C<3>,1|N<2>}	O(CC[5]O)(CCHH)	110.3865	0.077	2	110.1543	0.165	3	110.9510	1.645	16	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(COO)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	O(CC[5]O)(CCHH)	109.6900	0.000	1	110.1543	0.165	3	110.9510	1.645	16	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HP)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HP)(COO)(H){3|C<3>}	O(CC[5]O)(CCHH)	110.4740	0.000	1	110.4740	0.000	1	110.9510	1.645	16	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]N[5]CC)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]N[5]CC)(COO)(H){2|C<3>}	O(CC[5]O)(CCHH)	110.8615	0.043	2	110.8615	0.002	2	110.9510	1.645	16	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]N[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]N[5]CH)(COO)(H){2|C<3>}	O(CC[5]O)(CCHH)	110.5730	0.000	1	110.5730	0.000	1	110.9510	1.645	16	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]O[5])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]O[5])(C[5]C[5]CH)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	109.7285	1.978	2	109.7285	3.912	2	110.9510	1.645	16	110.7710	2.051	82	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C-3:	C(C[5]C[5]2H)(OC[5,6])(O)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(COO)(H)	O(C[5,6]C[5,5,6]C[5,6]H)(CC[5]O)	C(C[5]C[5]2H)(OC[5,6])(O)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(COO)(H){2|C<3>}	O(C[5,6]C[5,5,6]C[5,6]H)(CC[5]O)	109.4790	0.000	1	109.4790	0.000	1	109.4790	0.000	1	110.0125	1.780	15	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:H-1:	C[6]-4:C-3:	C(C[5]C[5]2H)(OC[6])(O)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(COO)(H)	O(C[6]C[6]2H)(CC[5]O)	C(C[5]C[5]2H)(OC[6])(O)	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(COO)(H){2|C<3>}	O(C[6]C[6]2H)(CC[5]O)	110.7930	0.576	2	110.7930	0.331	2	110.7930	0.331	2	110.0125	1.780	15	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	4:3:	C[5]-4:O-2:O-1:	N[4,5]-3:C[5]-4:C-3:H-1:	C-4:C-3:	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]C[6a]N[5]H)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]C[6a]N[5]H)(COO)(H){1|C<4>,1|H<1>,1|O<1>,1|S<4>,2|C<3>}	O(CC[6a]HH)(CC[5]O)	110.2280	0.000	1	110.2280	0.000	1	110.1310	2.276	10	110.0125	1.780	15	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	4:3:	C[5]-4:O-2:O-1:	N[4,5]-3:C[5]-4:C-3:H-1:	C-4:C-3:	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	O(CC[6a]2H)(CC[5]O)	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	O(CC[6a]2H)(CC[5]O)	110.8955	1.370	2	110.1789	2.889	8	110.1310	2.276	10	110.0125	1.780	15	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	4:3:	C[5]-4:O-2:O-1:	N[4,5]-3:C[5]-4:C-3:H-1:	C-4:C-3:	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	O(CC[6a]2H)(CC[5]O)	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,2|O<1>}	O(CC[6a]2H)(CC[5]O)	109.4213	0.552	4	110.1789	2.889	8	110.1310	2.276	10	110.0125	1.780	15	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	4:3:	C[5]-4:O-2:O-1:	N[4,5]-3:C[5]-4:C-3:H-1:	C-4:C-3:	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	O(CC[6a]2H)(CC[5]O)	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,3|O<1>}	O(CC[6a]2H)(CC[5]O)	110.9775	3.583	2	110.1789	2.889	8	110.1310	2.276	10	110.0125	1.780	15	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	4:3:	C[5]-4:O-2:O-1:	N[4,5]-3:C[5]-4:C-3:H-1:	C-4:C-3:	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]N[4,5]C[5]H)(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]S[5]CC)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	O(CC[6a]HH)(CC[5]O)	109.6510	0.000	1	109.6510	0.000	1	110.1310	2.276	10	110.0125	1.780	15	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	4:3:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-3:H-1:	C-4:C-3:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	O(CC[6a]HH)(CC[5]O)	108.8150	0.000	1	108.8150	0.000	1	108.8150	0.000	1	110.0125	1.780	15	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:1:	4:3:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:H-1:	C-4:C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5,5,6]C)(C[5]C[5,5]HH)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5,5,6]C)(C[5]C[5,5]HH)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	O(CC[6a]HH)(CC[5]O)	108.9970	0.000	1	108.9970	0.000	1	108.9970	0.000	1	110.0125	1.780	15	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:1:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C-3:H-1:	C(C[5]C[5,6a]C[5]O)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(COO)(OH)	O(CC[5]O)(H)	C(C[5]C[5,6a]C[5]O)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(COO)(OH){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)(H)	112.9530	0.000	1	112.9530	0.000	1	112.9530	0.000	1	112.9530	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,5a]-3:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5,5a]C[5]O)(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5,5a]C[5]O)(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(COO)(OH){1|C<4>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	114.4320	0.000	1	114.4320	0.000	1	114.4320	0.000	1	112.0909	1.815	13	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:C-2:	C-3:C-4:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(CN)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(COO)(CN){1|O<1>,2|C<3>,2|N<3>}	O(CC[5]O)(CH3)	110.9090	0.000	1	110.9090	0.000	1	110.9090	0.000	1	112.0909	1.815	13	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]OO)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]OO)(COO)(OH){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	110.2440	0.943	2	110.2440	0.890	2	111.1308	1.380	5	112.0909	1.815	13	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(COO)(OH)	O(CC[5]O)(CCCH)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(COO)(OH){1|H<1>,3|C<3>}	O(CC[5]O)(CCCH)	112.2910	0.000	1	112.2910	0.000	1	111.1308	1.380	5	112.0909	1.815	13	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(COO)(OH)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(COO)(OH){1|H<1>,2|C<3>}	O(CC[5]O)(CCHH)	112.3100	0.000	1	112.3100	0.000	1	111.1308	1.380	5	112.0909	1.815	13	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(COO)(OC)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]C[5]O)(OC)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(COO)(OC){1|O<1>,1|O<2>,2|C<3>}	O(CC[5]O)(CCHH)	110.5650	0.000	1	110.5650	0.000	1	111.1308	1.380	5	112.0909	1.815	13	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:C-2:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(COO)(CN)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(COO)(CN){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	112.2810	0.000	1	112.2810	0.000	1	112.2810	0.000	1	112.0909	1.815	13	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:S-2:	C-3:C-4:	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5,6]O)(C[5]C[5]HH)(COO)(SC)	O(CC[5]O)(CH3)	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5,6]O)(C[5]C[5]HH)(COO)(SC){2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	112.1485	0.110	2	112.1485	0.012	2	112.1485	0.012	2	112.0909	1.815	13	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5]N[5]O)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]O)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(COO)(OH){1|H<1>,5|C<3>}	O(CC[5]O)(CH3)	113.6110	0.069	2	113.2030	0.502	3	113.2030	0.502	3	112.0909	1.815	13	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5]N[5]O)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]O)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(COO)(OH){2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	112.3870	0.000	1	113.2030	0.502	3	113.2030	0.502	3	112.0909	1.815	13	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:2:	4:3:	C[5]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C-3:O-2:	C-4:C-3:	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(COO)(OH)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CH)(COO)(OH){1|O<1>,2|C<4>}	O(CC[6a]HH)(CC[5]O)	113.8210	0.000	1	113.8210	0.000	1	113.8210	0.000	1	113.8210	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:4:	C[5]-4:O-2:O-1:	B[5]-3:C[6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]B[5]C[5]C[6])(OC)(O)	C[5](B[5]C[6]N[5])(C[6]C[6]2H)(C[5]P[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]B[5]C[5]C[6])(OC)(O)	C[5](B[5]C[6]N[5])(C[6]C[6]2H)(C[5]P[5]C)(COO){3|C<3>,4|C<4>,5|H<1>}	O(CC[5]O)(CH3)	111.7290	0.000	1	111.7290	0.000	1	111.7290	0.000	1	110.7625	1.085	46	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-3:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)2{1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	111.0375	0.742	2	111.0375	0.550	2	111.0375	0.550	2	110.7625	1.085	46	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5a]-3:C[5]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[5,5a]C[6a]C[5])(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5a]C[6a]C[5])(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)(COO){1|N<3>,3|H<1>,7|C<3>}	O(CC[5]O)(CH3)	112.4580	0.000	1	112.4580	0.000	1	112.4580	0.000	1	110.7625	1.085	46	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(COO)2	O(CC[5]O)(CC3)	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(COO)2{2|C<4>,3|C<3>,5|H<1>}	O(CC[5]O)(CC3)	110.4769	0.708	20	110.4769	0.501	20	110.4769	0.501	20	110.7625	1.085	46	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a,6a]C[5,6a])(C[5]C[5,6a]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a,6a]C[5,6a])(C[5]C[5,6a]HH)(COO)2{1|C<4>,3|C<3>}	O(CC[5]O)(CH3)	111.8875	0.738	2	111.8875	0.544	2	110.8874	0.707	9	110.7625	1.085	46	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]H)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]H)(COO)2{1|H<1>,1|O<2>,1|S<2>,3|C<3>}	O(CC[5]O)(CH3)	109.9010	0.209	2	109.9010	0.044	2	110.8874	0.707	9	110.7625	1.085	46	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[5]C)(COO){1|H<1>,1|O<1>,4|C<3>}	O(CC[5]O)(CH3)	110.8740	0.000	1	110.8740	0.000	1	110.8874	0.707	9	110.7625	1.085	46	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(COO)2{1|H<1>,1|O<2>,4|C<3>}	O(CC[5]O)(CH3)	110.8840	0.611	4	110.8840	0.374	4	110.8874	0.707	9	110.7625	1.085	46	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5]2)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]C[5]2)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(COO){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)(CCHH)	107.6320	0.000	1	107.6320	0.000	1	107.6320	0.000	1	110.7625	1.085	46	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(C[6a]C[6a]2)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(C[6a]C[6a]2)(COO){3|H<1>,6|C<3>}	O(CC[5]O)(CCHH)	112.0850	0.000	1	112.0850	0.000	1	111.0277	0.839	3	110.7625	1.085	46	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(COO)	O(CC[5]O)(CCCH)	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(COO){4|H<1>,6|C<3>}	O(CC[5]O)(CCCH)	110.4990	0.018	2	110.4990	0.000	2	111.0277	0.839	3	110.7625	1.085	46	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(N[5]S[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]C[5]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(N[5]S[5]H)(COO){3|H<1>,3|O<1>,4|C<3>}	O(CC[5]O)(CCHH)	110.8950	0.000	1	110.8950	0.000	1	110.8950	0.000	1	110.7625	1.085	46	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-3:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]HH)(COO)2{1|H<1>,1|O<1>,3|C<3>}	O(CC[5]O)(CH3)	112.1750	0.919	4	112.1750	0.844	4	112.1750	0.844	4	110.7625	1.085	46	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]H)(COO){1|S<4>,2|C<3>,4|H<1>}	O(CC[5]O)(CH3)	111.2320	0.000	1	111.2320	0.000	1	111.2320	0.000	1	110.7625	1.085	46	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:4:	C[5]-4:O-2:O-1:	N[5,5a]-3:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]N[5,5a]C[5]C)(OC)(O)	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]N[5,5a]C[5]C)(OC)(O)	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(COO)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	110.4560	1.001	2	110.4560	1.003	2	110.4560	1.003	2	110.7625	1.085	46	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	3:4:	C[5]-4:O-2:O-1:	N[5a]-3:C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]N[5a]C[5]2)(OC)(O)	C[5](N[5a]C[5a]N[5a])(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)	O(CC[5]O)(CC3)	C(C[5]N[5a]C[5]2)(OC)(O)	C[5](N[5a]C[5a]N[5a])(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO){1|H<1>,1|N<2>,3|C<3>}	O(CC[5]O)(CC3)	108.8320	0.000	1	108.8320	0.000	1	108.8320	0.000	1	110.7625	1.085	46	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:3:3:	4:3:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-4:C[5]-3:C-3:	C-4:C-3:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)(COO)	O(CC[6a]CH)(CC[5]O)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[6a]CH)(CC[5]O)	112.0010	0.000	1	112.0010	0.000	1	112.0010	0.000	1	112.0010	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:1:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-4:C-3:	C-3:H-1:	C(C[5]C[5,6a]C[5,6]C)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO)	O(CC[5]O)(H)	C(C[5]C[5,6a]C[5,6]C)(OH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO){2|C<4>,4|C<3>,4|H<1>}	O(CC[5]O)(H)	114.9170	0.000	1	114.9170	0.000	1	114.9170	0.000	1	113.9240	1.972	2	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:1:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-4:C[5]-4:C-3:	C-3:H-1:	C(C[5]C[6a]C[5]2)(OH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(COO)	O(CC[5]O)(H)	C(C[5]C[6a]C[5]2)(OH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(COO){2|C<3>,6|H<1>}	O(CC[5]O)(H)	112.9310	0.000	1	112.9310	0.000	1	112.9310	0.000	1	113.9240	1.972	2	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:3:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-4:C[5]-4:C-3:	C[6a]-3:C-3:	C(C[5]C[6a]C[5]2)(OC[6a])(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(COO)	O(C[6a]C[6a,6a]C[6a])(CC[5]O)	C(C[5]C[6a]C[5]2)(OC[6a])(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)2(COO){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])(CC[5]O)	110.7550	0.000	1	110.7550	0.000	1	110.7550	0.000	1	110.7550	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5a]-3:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5a]C[5]C)(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5a]C[5]C)(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]HH)(CH3)(COO){1|N<3>,4|C<3>}	O(CC[5]O)(CCHH)	113.2520	0.000	1	113.2520	0.000	1	113.2520	0.000	1	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-3:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]CH)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]CH)(CCHH)(COO){1|C<3>,1|O<1>,2|C<4>}	O(CC[5]O)(CH3)	111.7440	0.000	1	111.7440	0.000	1	111.7440	0.000	1	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5,6]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO){2|C<4>,4|C<3>,4|H<1>}	O(CC[5]O)(CH3)	112.2968	0.769	4	112.2968	0.592	4	112.2968	0.592	4	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3)(COO){3|H<1>,4|C<3>}	O(CC[5]O)(CH3)	113.5350	0.000	1	113.5350	0.000	1	112.1335	3.928	2	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(COO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5]O)(CH3)	110.7320	0.000	1	110.7320	0.000	1	112.1335	3.928	2	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5a]-3:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5a]C[5]2)(OC)(O)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]CO)(C[5]O[5]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5a]C[5]2)(OC)(O)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]CO)(C[5]O[5]HH)(COO){1|O<2>,2|C<4>,3|C<3>}	O(CC[5]O)(CCHH)	110.3310	0.000	1	110.3310	0.000	1	110.3310	0.000	1	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[6a]-3:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[3,5]HH)(C[5]C[5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[3,5]HH)(C[5]C[5]HH)(COO){2|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	111.3760	0.000	1	111.3760	0.000	1	111.3760	0.000	1	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	O(CC[5]O)(CH3)	112.4040	0.000	1	112.4040	0.000	1	111.7544	2.908	5	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)(COO){1|O<1>,1|O<2>,2|C<4>}	O(CC[5]O)(CH3)	109.9590	0.557	2	109.9590	0.310	2	111.7544	2.908	5	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	N[5,5]-3:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)(COO){1|O<1>,1|O<2>,2|C<4>}	O(CC[5]O)(CH3)	113.2250	0.358	2	113.2250	0.128	2	111.7544	2.908	5	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	N[5,5]-3:C[6]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5]N[5,5]C[5]C[6])(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[6]C[6]O[6]H)(C[5]O[5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]N[5,5]C[5]C[6])(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[6]C[6]O[6]H)(C[5]O[5]HH)(COO){1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<4>}	O(CC[5]O)(CH3)	111.5795	0.108	2	111.5795	0.012	2	111.5795	0.012	2	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	N[5,6]-3:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]N[5,6]C[5]C)(OC)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CF3)(COO)	O(CC[5]O)(CCHH)	C(C[5]N[5,6]C[5]C)(OC)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CF3)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	112.4340	0.217	4	112.4340	0.047	4	112.4340	0.047	4	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]HH)(CF3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]HH)(CF3)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	111.1270	0.000	2	111.1270	0.000	2	110.7840	0.646	5	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5]O[5])(C[5]C[5]HH)(CCHH)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5]O[5])(C[5]C[5]HH)(CCHH)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[5]O)(CC3)	110.3810	0.000	1	110.3810	0.000	1	110.7840	0.646	5	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CF3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CF3)(COO){2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	109.6070	0.000	1	109.6070	0.000	1	110.7840	0.646	5	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	N[5]-3:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CH3)(COO){3|C<3>}	O(CC[5]O)(CH3)	111.6780	0.000	1	111.6780	0.000	1	110.7840	0.646	5	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	N[5a]-3:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5]N[5a]C[5]2)(OC)(O)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]CH)(C[5]C[5]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]N[5a]C[5]2)(OC)(O)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]CH)(C[5]C[5]HH)(COO){2|N<2>,3|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	110.7350	0.000	1	110.7350	0.000	1	110.5255	0.088	2	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	N[5a]-3:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5]N[5a]C[5]2)(OC)(O)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]CH)(C[5]O[5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]N[5a]C[5]2)(OC)(O)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]CH)(C[5]O[5]HH)(COO){1|C<3>,2|N<2>,3|H<1>}	O(CC[5]O)(CH3)	110.3160	0.000	1	110.3160	0.000	1	110.5255	0.088	2	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	3:4:	C[5]-4:O-2:O-1:	N[6a]-3:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5]N[6a]C[5]2)(OC)(O)	C[5](N[6a]C[6a]2)(C[5]C[5]CH)(C[5]O[5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]N[6a]C[5]2)(OC)(O)	C[5](N[6a]C[6a]2)(C[5]C[5]CH)(C[5]O[5]HH)(COO){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	O(CC[5]O)(CH3)	112.1600	0.000	1	112.1600	0.000	1	112.1600	0.000	1	111.6881	1.275	29	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	3:4:4:3:	4:3:	C[5]-4:O-2:O-1:	C[5,6a]-3:C[5]-4:C-4:C-3:	C-4:C-3:	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5,6a]C[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3)(COO){3|H<1>,4|C<3>}	O(CC[6a]HH)(CC[5]O)	110.1360	0.000	1	110.1360	0.000	1	110.1360	0.000	1	110.1360	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:2:3:	3:4:	C[5]-4:O-2:O-1:	C[6]-4:S[5]-2:S[5]-2:C-3:	C-3:C-4:	C(C[5]C[6]S[5]2)(OC)(O)	C[5](C[6]C[6]2H)(S[5]C[5])2(COO)	O(CC[5]O)(CCHH)	C(C[5]C[6]S[5]2)(OC)(O)	C[5](C[6]C[6]2H)(S[5]C[5])2(COO){1|C<3>,2|C<4>,7|H<1>}	O(CC[5]O)(CCHH)	112.5260	0.000	1	112.5260	0.000	1	112.5260	0.000	1	112.5260	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:1:	C[5]-4:O-2:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:	C(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHO)(H)	O(CC[5]H)(H)	C(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHO)(H){1|C<4>,1|N<3>,2|H<1>}	O(CC[5]H)(H)	113.3630	0.000	1	113.3630	0.000	1	113.3630	0.000	1	111.9437	3.848	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5])(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5])(COO)(H){1|C<3>}	O(CC[5]O)(H)	112.9810	0.000	1	112.9810	0.000	1	112.9810	0.000	1	111.9437	3.848	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]C[5,5]HH)(O[5]C[5,5,6])(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]C[5,5]HH)(O[5]C[5,5,6])(COO)(H){1|H<1>,1|O<2>,2|C<4>}	O(CC[5]O)(H)	110.3440	0.000	1	110.3440	0.000	1	111.7030	4.627	11	111.9437	3.848	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(COO)(H){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]O)(H)	110.4540	0.000	1	110.4540	0.000	1	111.7030	4.627	11	111.9437	3.848	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]C[5]CO)(O[5]C[5])(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]C[5]CO)(O[5]C[5])(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)(H)	110.1395	2.232	2	110.1395	4.983	2	111.7030	4.627	11	111.9437	3.848	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(COO)(H){1|H<1>,1|O<1>,2|C<3>}	O(CC[5]O)(H)	111.8090	0.000	1	111.8090	0.000	1	111.7030	4.627	11	111.9437	3.848	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]N[5]CH)(O[5]C[5])(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]N[5]CH)(O[5]C[5])(COO)(H){1|H<1>,1|O<1>}	O(CC[5]O)(H)	112.3400	0.000	1	112.3400	0.000	1	111.7030	4.627	11	111.9437	3.848	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]O[5]CH)(O[5]C[5,5])(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]O[5]CH)(O[5]C[5,5])(COO)(H){2|C<4>}	O(CC[5]O)(H)	113.0290	3.592	2	113.0290	12.903	2	111.7030	4.627	11	111.9437	3.848	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]O[5]CH)(O[5]C[5,6])(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]O[5]CH)(O[5]C[5,6])(COO)(H){2|C<4>}	O(CC[5]O)(H)	113.2385	3.301	2	113.2385	10.900	2	111.7030	4.627	11	111.9437	3.848	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:H-1:	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]O[5]H)(OH)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(COO)(H){2|C<4>}	O(CC[5]O)(H)	110.9720	0.000	1	110.9720	0.000	1	111.7030	4.627	11	111.9437	3.848	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:S[5]-2:C-3:H-1:	C-3:H-1:	C(C[5]C[5]S[5]H)(OH)(O)	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]S[5]H)(OH)(O)	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(COO)(H){4|C<3>}	O(CC[5]O)(H)	112.1350	0.000	1	112.1350	0.000	1	112.1350	0.000	1	111.9437	3.848	14	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(OC[6a])(O)	C[5](C[5]C[5]HH)(N[5]C[5])(COO)(H)	O(C[6a]C[6a]2)(CC[5]O)	C(C[5]C[5]N[5]H)(OC[6a])(O)	C[5](C[5]C[5]HH)(N[5]C[5])(COO)(H){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a]2)(CC[5]O)	109.9620	0.000	1	109.9620	0.000	1	109.9620	0.000	1	109.9620	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5])(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)(CCHH)	108.5460	0.000	1	108.5460	0.000	1	108.5460	0.000	1	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:O[5]-2:C-3:Br-1:	C-3:C-4:	C(C[5]C[5,5]O[5]Br)(OC)(O)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(COO)(Br)	O(CC[5]O)(CH3)	C(C[5]C[5,5]O[5]Br)(OC)(O)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(COO)(Br){1|C<4>,1|O<2>,3|H<1>}	O(CC[5]O)(CH3)	110.3150	0.000	1	110.3150	0.000	1	110.3150	0.000	1	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]O[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(O[5]N[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]O[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(O[5]N[5])(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	108.4090	0.000	1	108.4090	0.000	1	108.4674	0.295	5	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]O[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]O[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(COO)(H){1|C<2>,1|O<1>,2|C<3>,2|N<3>}	O(CC[5]O)(CCHH)	108.0930	0.000	2	108.0930	0.000	2	108.4674	0.295	5	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]O[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]N[5])(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5,5]O[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]N[5])(COO)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)(CC3)	108.3360	0.000	1	108.3360	0.000	1	108.4674	0.295	5	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]O[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(O[5]S[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]O[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(O[5]S[5])(COO)(H){1|C<4>,2|C<3>,2|O<1>}	O(CC[5]O)(CH3)	109.4060	0.000	1	109.4060	0.000	1	108.4674	0.295	5	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:S[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]S[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]O)(S[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]S[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]O)(S[5]C[5])(COO)(H){1|H<1>,1|O<2>,4|C<3>}	O(CC[5]O)(CH3)	111.4620	1.137	2	111.4620	1.293	2	110.9757	1.356	3	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:S[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]S[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(S[5]C[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]S[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(S[5]C[5])(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	110.0030	0.000	1	110.0030	0.000	1	110.9757	1.356	3	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(N[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(N[5]C[5])(COO)(H){1|H<1>,1|S<4>,2|C<3>}	O(CC[5]O)(CH3)	107.9760	0.000	1	107.9760	0.000	1	107.9760	0.000	1	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,5,6]C[6]H)(O[5]C[5,5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,5,6]C[6]H)(O[5]C[5,5])(COO)(H){2|H<1>,2|O<2>,3|C<4>}	O(CC[5]O)(CCHH)	110.5100	0.000	2	110.5100	0.000	2	110.8058	2.272	12	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6,6]C[6]H)(O[5]N[5,6])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6,6]C[6]H)(O[5]N[5,6])(COO)(H){1|O<2>,2|C<4>,3|H<1>}	O(CC[5]O)(CH3)	108.5170	0.406	2	108.5170	0.165	2	110.8058	2.272	12	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5])(COO)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	112.8770	0.000	1	112.8770	0.000	1	110.8058	2.272	12	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(COO)(H){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	O(CC[5]O)(CH3)	113.0340	0.000	1	113.0340	0.000	1	110.8058	2.272	12	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(COO)(H){1|C<3>,1|O<1>,4|C<4>}	O(CC[5]O)(CH3)	112.1210	0.000	1	110.7205	3.923	2	110.8058	2.272	12	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(COO)(H){1|C<3>,1|O<2>,5|C<4>}	O(CC[5]O)(CH3)	109.3200	0.000	1	110.7205	3.923	2	110.8058	2.272	12	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]N[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]N[5])(COO)(H){3|C<4>,3|H<1>}	O(CC[5]O)(CCHH)	110.3500	0.000	1	110.3500	0.000	1	110.8058	2.272	12	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]N[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]N[5])(COO)(H){3|C<4>,3|H<1>}	O(CC[5]O)(CH3)	111.4190	0.000	1	111.4190	0.000	1	110.8058	2.272	12	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6]C)(O[5]C[5,6])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6]C)(O[5]C[5,6])(COO)(H){1|C<3>,1|O<2>,3|C<4>}	O(CC[5]O)(CH3)	111.1640	0.000	1	111.2475	0.014	2	110.8058	2.272	12	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6]C)(O[5]C[5,6])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]O[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6]C)(O[5]C[5,6])(COO)(H){1|O<1>,3|C<4>}	O(CC[5]O)(CH3)	111.3310	0.000	1	111.2475	0.014	2	110.8058	2.272	12	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:S[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]S[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]2N[5])(S[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]S[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]2N[5])(S[5]C[5])(COO)(H){1|O<2>,4|C<3>}	O(CC[5]O)(CH3)	110.4930	0.000	1	110.4930	0.000	1	110.4930	0.000	1	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]B[6a]C[5]H)(N[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]B[6a]C[5]H)(N[5]C[5])(COO)(H){2|C<3>,2|H<1>,2|N<3>}	O(CC[5]O)(CH3)	111.6300	0.000	1	111.6300	0.000	1	110.4341	0.740	13	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5])(COO)(H){3|C<3>}	O(CC[5]O)(CH3)	110.5045	0.016	2	110.5045	0.000	2	110.4341	0.740	13	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5])(COO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	O(CC[5]O)(CH3)	110.8200	0.000	1	110.8200	0.000	1	110.4341	0.740	13	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5])(COO)(H){1|C<3>,2|H<1>}	O(CC[5]O)(CH3)	110.8140	0.000	1	110.8140	0.000	1	110.4341	0.740	13	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5])(COO)(H){1|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.6090	0.000	1	111.6090	0.000	1	110.4341	0.740	13	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[5])(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[5])(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[5]O)(CC3)	109.4400	0.000	1	109.4400	0.000	1	110.4341	0.740	13	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5])(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5])(COO)(H){2|H<1>,3|C<3>}	O(CC[5]O)(CC3)	110.2670	0.000	1	110.2670	0.000	1	110.4341	0.740	13	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5])(COO)(H){2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	108.5780	0.000	1	108.5780	0.000	1	110.4341	0.740	13	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5])(COO)(H){2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	110.0660	0.000	1	110.0660	0.000	1	110.4341	0.740	13	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5])(COO)(H){1|H<1>,1|P<4>,2|C<3>}	O(CC[5]O)(CH3)	109.8720	0.000	1	109.8720	0.000	1	110.4341	0.740	13	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]O[5]C)(N[5]C[5])(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]O[5]C)(N[5]C[5])(COO)(H){1|H<1>,2|C<3>}	O(CC[5]O)(CC3)	110.2080	0.000	1	110.2080	0.000	1	110.4341	0.740	13	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CO)(N[5]C[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CO)(N[5]C[5])(COO)(H){1|H<1>,1|S<4>}	O(CC[5]O)(CCHH)	111.3300	0.000	1	111.3300	0.000	1	110.4341	0.740	13	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[3,5]C[6a]H)(O[5]C[3,5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[3,5]C[6a]H)(O[5]C[3,5])(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	110.0940	0.000	1	110.0940	0.000	1	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[3x5]HH)(O[5]N[5,5])(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[3x5]HH)(O[5]N[5,5])(COO)(H){1|O<2>,2|C<4>}	O(CC[5]O)(CC3)	109.1435	2.528	2	109.1435	6.390	2	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[3x5]HH)(O[5]N[5,5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[3x5]HH)(O[5]N[5,5])(COO)(H){1|O<2>,2|C<4>}	O(CC[5]O)(CH3)	109.6580	0.000	1	109.6580	0.000	1	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(O[5]N[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(O[5]N[5])(COO)(H){1|C<3>,2|C<4>}	O(CC[5]O)(CCHH)	109.0020	0.000	1	109.0020	0.000	1	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,6,6]HH)(O[5]N[5,6])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,6,6]HH)(O[5]N[5,6])(COO)(H){1|C<3>,1|C<4>,1|O<2>}	O(CC[5]O)(CCHH)	109.9400	0.000	1	109.9400	0.000	1	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(O[5]N[5,6])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(O[5]N[5,6])(COO)(H){1|H<1>,2|C<4>}	O(CC[5]O)(CH3)	111.2340	0.000	1	111.2340	0.000	1	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(COO)(H){2|C<3>}	O(CC[5]O)(CH3)	110.1200	0.000	1	110.1200	0.000	1	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(COO)(H){2|C<3>}	O(CC[5]O)(CCHH)	109.2060	0.000	1	109.2060	0.000	1	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.0895	0.276	2	111.0895	0.076	2	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H){1|H<1>,2|C<3>}	O(CC[5]O)(CCHH)	109.5490	0.000	1	109.5490	0.000	1	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	110.8873	3.321	3	110.5780	5.967	5	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H){1|C<3>}	O(CC[5]O)(CH3)	109.3740	0.000	1	110.5780	5.967	5	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H){1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	110.8540	0.000	1	110.5780	5.967	5	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CO)(O[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CO)(O[5]C[5])(COO)(H){1|H<1>,1|O<1>,1|O<2>}	O(CC[5]O)(CH3)	109.0110	0.000	1	108.5220	0.321	3	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CO)(O[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]CO)(O[5]C[5])(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)(CH3)	108.2775	0.532	2	108.5220	0.321	3	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(COO)(H)	O(CC[5]O)(CCCH)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(COO)(H){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]O)(CCCH)	110.6558	0.658	4	110.6558	0.433	4	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(COO)(H)	O(CC[5]O)(CCCH)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)(CCCH)	109.5400	1.213	2	109.5400	1.472	2	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	110.1990	0.000	1	110.1990	0.000	1	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(COO)(H){1|H<1>,1|N<3>,3|C<4>}	O(CC[5]O)(CCHH)	112.5290	0.000	1	112.5290	0.000	1	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(COO)(H){1|H<1>,1|O<2>,3|C<4>}	O(CC[5]O)(CH3)	110.0520	0.000	1	110.0520	0.000	1	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(COO)(H){1|C<4>,3|C<3>}	O(CC[5]O)(CCHH)	108.3760	0.000	1	110.3053	1.799	4	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(COO)(H){1|H<1>,1|O<1>,3|C<3>}	O(CC[5]O)(CCHH)	110.9483	0.465	3	110.3053	1.799	4	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	108.4280	0.000	1	108.4280	0.000	1	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)(CH3)	109.2920	0.000	1	109.2920	0.000	1	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(O[5]S[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(O[5]S[5])(COO)(H){1|H<1>,2|C<3>,2|O<1>}	O(CC[5]O)(CH3)	109.6040	0.000	1	109.6040	0.000	1	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]N[5]CO)(O[5]C[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]N[5]CO)(O[5]C[5])(COO)(H){1|C<3>}	O(CC[5]O)(CCHH)	108.2875	1.416	2	108.2875	2.006	2	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]B[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]B[5])(COO)(H){1|B<3>}	O(CC[5]O)(CH3)	110.3091	1.042	8	110.3091	1.086	8	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]C[5,6])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]C[5,6])(COO)(H){1|C<3>,1|C<4>}	O(CC[5]O)(CH3)	110.1973	2.294	6	110.1973	5.263	6	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(COO)(H)	O(CC[5]O)(CCCH)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(COO)(H){1|C<4>,1|H<1>}	O(CC[5]O)(CCCH)	108.7395	0.456	2	108.7395	0.208	2	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]C[5])(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)(CCHH)	110.8990	2.005	6	110.8990	4.020	6	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]P[5])(COO)(H)	O(CC[5]O)(CCCH)	C(C[5]C[5]O[5]H)(OC)(O)	C[5](C[5]O[5]CH)(O[5]P[5])(COO)(H){1|C<4>}	O(CC[5]O)(CCCH)	109.7588	1.246	4	109.7588	1.552	4	110.0452	2.265	64	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:S[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]S[5]H)(OC)(O)	C[5](C[5]N[5]CO)(S[5]C[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]S[5]H)(OC)(O)	C[5](C[5]N[5]CO)(S[5]C[5])(COO)(H){1|C<3>}	O(CC[5]O)(CCHH)	110.2800	0.000	1	110.2800	0.000	1	110.6813	1.775	3	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:S[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]C[5]S[5]H)(OC)(O)	C[5](C[5]S[5]CH)(S[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]S[5]H)(OC)(O)	C[5](C[5]S[5]CH)(S[5]C[5])(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)(CH3)	110.8820	1.819	2	110.8820	3.308	2	110.6813	1.775	3	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	3:4:	C[5]-4:O-2:O-1:	Ge[5]-4:N[5]-2:C-3:H-1:	C-3:C-4:	C(C[5]Ge[5]N[5]H)(OC)(O)	C[5](Ge[5]C[5,5]C[6a]2)(N[5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]Ge[5]N[5]H)(OC)(O)	C[5](Ge[5]C[5,5]C[6a]2)(N[5]C[5])(COO)(H){1|H<1>,7|C<3>}	O(CC[5]O)(CH3)	110.6000	0.000	2	110.6000	0.000	2	110.6000	0.000	2	110.1325	2.055	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:H-1:	C[6]-4:C-3:	C(C[5]C[5]O[5]H)(OC[6])(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H)	O(C[6]C[6]2H)(CC[5]O)	C(C[5]C[5]O[5]H)(OC[6])(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(H){1|C<3>}	O(C[6]C[6]2H)(CC[5]O)	110.3840	0.000	1	110.3840	0.000	1	110.3840	0.000	1	110.3840	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:O-2:	C-3:C-4:	C(C[5]C[5]O[5]O)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(OH)	O(CC[5]O)(CC3)	C(C[5]C[5]O[5]O)(OC)(O)	C[5](C[5]C[5]CH)(O[5]N[5])(COO)(OH){1|C<3>}	O(CC[5]O)(CC3)	111.4350	0.676	2	111.4350	0.457	2	111.3390	0.256	3	111.3390	0.256	3	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:O-2:	C-3:C-4:	C(C[5]C[5]O[5]O)(OC)(O)	C[5](C[5]C[5]HH)(O[5]N[5])(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]O)(OC)(O)	C[5](C[5]C[5]HH)(O[5]N[5])(COO)(OH){1|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.1470	0.000	1	111.1470	0.000	1	111.3390	0.256	3	111.3390	0.256	3	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:N-3:	C-3:H-1:	C(C[5]C[5]O[5]N)(OH)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(COO)(NCH)	O(CC[5]O)(H)	C(C[5]C[5]O[5]N)(OH)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(COO)(NCH){1|Br<1>,2|C<3>}	O(CC[5]O)(H)	116.7650	0.000	1	116.7650	0.000	1	116.7650	0.000	1	116.7650	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2S[5])(N[5]C[5])(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2S[5])(N[5]C[5])(COO)2{1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	110.9380	1.134	2	110.9380	1.286	2	110.9380	1.286	2	110.8211	2.422	31	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:O[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(O[5]C[5])(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(O[5]C[5])(COO)2{1|H<1>,2|C<4>,3|C<3>}	O(CC[5]O)(CH3)	110.0045	0.441	2	110.0045	0.194	2	111.3522	2.957	4	110.8211	2.422	31	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:O[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(O[5]C[5])(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(O[5]C[5])(COO)2{1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)(CH3)	112.7000	1.188	2	112.7000	1.411	2	111.3522	2.957	4	110.8211	2.422	31	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(O[5]C[5])(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(O[5]C[5])(COO)2{1|C<4>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	113.6450	1.175	2	112.3567	2.716	4	112.3567	2.716	4	110.8211	2.422	31	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(O[5]C[5])(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(O[5]C[5])(COO)2{1|H<1>,2|C<3>}	O(CC[5]O)(CCHH)	111.0685	0.360	2	112.3567	2.716	4	112.3567	2.716	4	110.8211	2.422	31	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5])(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5])(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	110.9495	0.301	2	110.9495	0.090	2	110.9495	0.090	2	110.8211	2.422	31	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(O[5]N[5,5])(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(O[5]N[5,5])(COO)2{1|C<4>,1|F<1>,1|O<2>,2|C<3>}	O(CC[5]O)(CH3)	110.1145	2.433	4	110.1145	5.918	4	110.3829	2.667	15	110.8211	2.422	31	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5])(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5])(COO)2{1|H<1>,5|C<3>}	O(CC[5]O)(CH3)	109.8015	0.432	2	109.8015	0.187	2	110.3829	2.667	15	110.8211	2.422	31	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CCO)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CCO)(COO){2|C<3>}	O(CC[5]O)(CCHH)	110.1840	0.000	1	110.1840	0.000	1	110.3829	2.667	15	110.8211	2.422	31	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[6a]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[6a]O)(COO){2|C<3>}	O(CC[5]O)(CCHH)	109.1810	0.000	1	109.1810	0.000	1	110.3829	2.667	15	110.8211	2.422	31	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CCH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CCH)(COO){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	111.5005	0.049	2	111.5005	0.002	2	110.3829	2.667	15	110.8211	2.422	31	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(COO)2{1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	110.7380	0.266	2	110.7380	0.071	2	110.3829	2.667	15	110.8211	2.422	31	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CCO)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CCO)(COO){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)(CCHH)	113.6620	0.000	1	113.6620	0.000	1	110.3829	2.667	15	110.8211	2.422	31	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]N[5,6]CH)(O[5]C[5,6])(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]N[5,6]CH)(O[5]C[5,6])(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CCHH)	109.0895	0.145	2	109.0895	0.021	2	110.3829	2.667	15	110.8211	2.422	31	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:S[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5]S[5]C)(OC)(O)	C[5](C[5]C[5,6a]HO)(S[5]C[5,6a])(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]S[5]C)(OC)(O)	C[5](C[5]C[5,6a]HO)(S[5]C[5,6a])(COO)2{1|C<3>,1|N<2>}	O(CC[5]O)(CCHH)	110.2745	0.863	4	110.2745	0.744	4	110.2745	0.744	4	110.8211	2.422	31	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:H-1:	C(C[5]C[5]O[5]C)(OH)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(COO)	O(CC[5]O)(H)	C(C[5]C[5]O[5]C)(OH)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CH3)(COO){2|C<4>,2|H<1>}	O(CC[5]O)(H)	113.1210	0.000	1	113.1210	0.000	1	113.1210	0.000	1	113.0775	0.004	2	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:1:	C[5]-4:O-2:O-1:	P[5]-4:O[5]-2:C-4:C-3:	C-3:H-1:	C(C[5]O[5]P[5]C)(OH)(O)	C[5](P[5]C[5]OO)(O[5]C[5])(CH3)(COO)	O(CC[5]O)(H)	C(C[5]O[5]P[5]C)(OH)(O)	C[5](P[5]C[5]OO)(O[5]C[5])(CH3)(COO){1|C<4>,1|O<1>,1|O<2>}	O(CC[5]O)(H)	113.0340	0.000	1	113.0340	0.000	1	113.0340	0.000	1	113.0775	0.004	2	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CH3)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	110.5880	0.000	1	110.5880	0.000	1	109.8800	1.003	2	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CHHS)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CHHS)(COO){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	O(CC[5]O)(CH3)	109.1720	0.000	1	109.1720	0.000	1	109.8800	1.003	2	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:O[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CF3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CF3)(COO){1|C<2>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)(CCHH)	109.8250	0.000	1	109.8250	0.000	1	109.8250	0.000	1	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[6]O[5])(N[5]C[5])(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[6]O[5])(N[5]C[5])(CCHH)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	109.7340	0.000	1	109.7340	0.000	1	112.3668	1.768	6	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[6]O[5])(N[5]C[5])(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[6]O[5])(N[5]C[5])(CH3)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	112.8934	0.362	5	112.8934	0.131	5	112.3668	1.768	6	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6,6])(CH3)(COO){1|O<2>,2|H<1>,4|C<4>}	O(CC[5]O)(CH3)	112.9830	0.000	1	112.9830	0.000	1	112.1270	1.465	2	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CH3)(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)(CH3)	111.2710	0.000	1	111.2710	0.000	1	112.1270	1.465	2	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5])(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5])(CH3)(COO){1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	112.6990	0.000	1	112.6990	0.000	1	111.5569	0.513	9	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5]CH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5]CH)(COO){1|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.6717	0.611	3	111.6717	0.373	3	111.5569	0.513	9	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5])(CH3)(COO){1|C<2>,1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	111.2110	0.000	1	111.2110	0.000	1	111.5569	0.513	9	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(CHHN)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(CHHN)(COO){2|H<1>}	O(CC[5]O)(CC3)	111.2740	0.000	1	111.2740	0.000	1	111.5569	0.513	9	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]S[5]HH)(N[5]C[5])(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]S[5]HH)(N[5]C[5])(CCHH)(COO){1|C<3>}	O(CC[5]O)(CH3)	110.5230	0.000	1	110.5230	0.000	1	111.5569	0.513	9	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]S[5]HH)(N[5]C[5])(CC[5]CH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]S[5]HH)(N[5]C[5])(CC[5]CH)(COO){1|C<3>}	O(CC[5]O)(CH3)	111.6450	0.853	2	111.6450	0.727	2	111.5569	0.513	9	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(COO){1|O<1>,2|H<1>}	O(CC[5]O)(CC3)	109.7700	0.680	2	109.7700	0.463	2	109.9987	0.883	7	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(COO){1|O<1>,1|O<2>,2|H<1>}	O(CC[5]O)(CH3)	111.5890	0.000	1	111.5890	0.000	1	109.9987	0.883	7	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5a]C[5]H)(O[5]C[5])(CClCH)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5a]C[5]H)(O[5]C[5])(CClCH)(COO){1|C<3>,1|O<1>,1|S<2>,2|H<1>}	O(CC[5]O)(CC3)	109.0110	0.000	1	109.0110	0.000	1	109.9987	0.883	7	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CH3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CH3)(COO){1|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	110.5130	0.000	1	110.5130	0.000	1	109.9987	0.883	7	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]N[5]HH)(O[5]S[5])(CH3)(COO){1|C<3>,2|O<1>}	O(CC[5]O)(CH3)	110.2790	0.000	1	110.2790	0.000	1	109.9987	0.883	7	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:O[5]-2:C-4:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]O[5]CC)(O[5]C[5])(CH3)(COO){1|C<3>,1|H<1>}	O(CC[5]O)(CCHH)	109.0590	0.000	1	109.0590	0.000	1	109.9987	0.883	7	111.1868	1.816	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:2:4:3:	4:3:	C[5]-4:O-2:O-1:	C[5,6]-4:O[5]-2:C-4:C-3:	C-4:C-3:	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6])(CH3)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5,6]O[5]C)(OC)(O)	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6])(CH3)(COO){1|O<1>,1|O<2>,2|C<3>}	O(CC[6a]HH)(CC[5]O)	109.9560	0.000	1	109.9560	0.000	1	109.9560	0.000	1	109.9560	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:O[5]-2:C-3:	C-3:H-1:	C(C[5]C[6a]C[5]O[5])(OH)(O)	C[5](C[5]C[5,6a]CH)(C[6a]C[6a]2)(O[5]C[5,6a])(COO)	O(CC[5]O)(H)	C(C[5]C[6a]C[5]O[5])(OH)(O)	C[5](C[5]C[5,6a]CH)(C[6a]C[6a]2)(O[5]C[5,6a])(COO){2|H<1>,4|C<3>}	O(CC[5]O)(H)	113.3230	0.000	1	113.3230	0.000	1	113.3230	0.000	1	113.3230	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:3:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:N[5]-2:C-3:	C[6a]-3:C-3:	C(C[5]C[6a]C[5]N[5])(OC[6a])(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5])(COO)	O(C[6a]C[6a]2)(CC[5]O)	C(C[5]C[6a]C[5]N[5])(OC[6a])(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5])(COO){1|S<4>,3|H<1>,4|C<3>}	O(C[6a]C[6a]2)(CC[5]O)	109.2310	0.000	1	109.2310	0.000	1	109.2310	0.000	1	109.2310	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[4,5]-4:C[6a]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[4,5]C[6a]O[5])(OC)(O)	C[5](C[4,5]C[4]2C[5])(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[4,5]C[6a]O[5])(OC)(O)	C[5](C[4,5]C[4]2C[5])(C[6a]C[6a]2)(O[5]C[5])(COO){1|N<3>,1|O<1>,4|C<3>,6|H<1>}	O(CC[5]O)(CH3)	112.2835	0.100	2	112.2835	0.010	2	112.2835	0.010	2	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:N-2:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]N)(OC)(O)	C[5](C[5,5]C[5]3)(C[5]C[5]O)(NC[6a])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]N)(OC)(O)	C[5](C[5,5]C[5]3)(C[5]C[5]O)(NC[6a])(COO){1|N<2>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	112.6850	0.969	2	112.6850	0.938	2	112.6850	0.938	2	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[6a]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5])(COO){1|N<3>,1|O<1>,2|C<2>,3|H<1>,4|C<3>}	O(CC[5]O)(CH3)	112.6030	0.000	1	112.6030	0.000	1	112.2502	1.239	4	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[6a]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5])(COO){1|N<3>,1|O<1>,3|H<1>,5|C<3>}	O(CC[5]O)(CH3)	111.6360	0.000	1	111.6360	0.000	1	112.2502	1.239	4	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[6a]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5])(COO){2|C<3>,2|C<4>,5|H<1>}	O(CC[5]O)(CH3)	111.1200	0.000	1	111.1200	0.000	1	112.2502	1.239	4	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[6a]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	C[5](C[5,5]N[5,5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	C[5](C[5,5]N[5,5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5])(COO){1|N<3>,1|O<1>,1|S<4>,3|H<1>,4|C<3>}	O(CC[5]O)(CH3)	113.6420	0.000	1	113.6420	0.000	1	112.2502	1.239	4	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[6a]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5,5]N[6a]O[5])(OC)(O)	C[5](C[5,5]C[5,5]O[5]H)(N[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[6a]O[5])(OC)(O)	C[5](C[5,5]C[5,5]O[5]H)(N[6a]C[6a]2)(O[5]C[5])(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	O(CC[5]O)(CH3)	111.0020	0.598	2	111.0020	0.358	2	111.0020	0.358	2	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[6a]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5,6]C[6a]N[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]C)(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[6a]N[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]C)(C[6a]C[6a]2)(N[5]C[5])(COO){3|H<1>,5|C<3>}	O(CC[5]O)(CH3)	111.6860	0.250	2	111.6860	0.063	2	111.6860	0.063	2	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[6a]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5,6]C[6a]O[5])(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[6a]O[5])(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5])(COO){3|H<1>,7|C<3>}	O(CC[5]O)(CH3)	112.1680	0.000	1	112.1680	0.000	1	112.1680	0.000	1	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]2O[5])(OC)(O)	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]O)(O[5]C[5,6a])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2O[5])(OC)(O)	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]O)(O[5]C[5,6a])(COO){1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)(CH3)	111.7890	0.617	2	111.7890	0.380	2	111.7890	0.380	2	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:S-2:C-3:	C-3:C-4:	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a])(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a])(COO){2|C<3>}	O(CC[5]O)(CC3)	113.4530	0.000	1	113.4530	0.000	1	113.4530	0.000	1	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(N[5]C[5])(COO){3|H<1>,4|C<3>}	O(CC[5]O)(CH3)	112.6450	0.092	2	112.6450	0.008	2	111.8912	0.294	9	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5])(COO){1|C<4>,3|C<3>,3|H<1>}	O(CC[5]O)(CH3)	112.4790	0.000	1	111.6759	0.147	7	111.8912	0.294	9	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5])(COO){1|N<3>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	111.5420	0.162	6	111.6759	0.147	7	111.8912	0.294	9	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[4,5]HH)(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[4,5]HH)(C[6a]C[6a]2)(O[5]C[5])(COO){1|C<4>,2|H<1>,5|C<3>}	O(CC[5]O)(CH3)	110.4375	0.607	2	110.4375	0.369	2	111.3053	0.606	7	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])(COO){4|H<1>,6|C<3>}	O(CC[5]O)(CCHH)	111.5370	0.000	1	111.5370	0.000	1	111.3053	0.606	7	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])(COO){1|N<3>,4|H<1>,5|C<3>}	O(CC[5]O)(CH3)	111.3410	0.000	1	111.9425	0.724	2	111.3053	0.606	7	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])(COO){5|C<3>,5|H<1>}	O(CC[5]O)(CH3)	112.5440	0.000	1	111.9425	0.724	2	111.3053	0.606	7	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(O[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]O[5])(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(O[5]C[5])(COO){3|H<1>,5|C<3>}	O(CC[5]O)(CH3)	111.4200	0.380	2	111.4200	0.145	2	111.3053	0.606	7	111.8647	0.649	32	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5,6a]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5,5,6]C[5,6a]H)(OH)(O)	C[5](C[5,5,6]C[5,6]2C[5])(C[5,6a]C[5,6a]C[6a])(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,5,6]C[5,6a]H)(OH)(O)	C[5](C[5,5,6]C[5,6]2C[5])(C[5,6a]C[5,6a]C[6a])(COO)(H){3|C<3>,3|C<4>,5|H<1>}	O(CC[5]O)(H)	111.1310	0.000	1	111.1310	0.000	1	111.1310	0.000	1	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(COO)(H){2|H<1>,3|C<4>}	O(CC[5]O)(H)	118.2400	0.000	1	118.2400	0.000	1	118.2400	0.000	1	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)(H)	112.8290	0.239	2	112.1583	1.378	3	112.7404	3.182	5	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H){1|C<4>,1|H<1>}	O(CC[5]O)(H)	110.8170	0.000	1	112.1583	1.378	3	112.7404	3.182	5	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(COO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O(CC[5]O)(H)	111.6860	0.000	1	111.6860	0.000	1	112.7404	3.182	5	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)(H)	115.5410	0.000	1	115.5410	0.000	1	112.7404	3.182	5	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6,6]C)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6,6]C)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)(H)	109.4020	0.000	1	109.4020	0.000	1	112.8042	3.623	99	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)(H)	110.1337	0.185	3	110.1337	0.034	3	112.8042	3.623	99	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)(H)	110.9230	0.000	1	114.1831	2.985	36	112.8042	3.623	99	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	O(CC[5]O)(H)	115.2170	0.000	1	114.1831	2.985	36	112.8042	3.623	99	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)(H)	112.1543	0.510	3	114.1831	2.985	36	112.8042	3.623	99	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)(H)	114.4744	1.148	20	114.1831	2.985	36	112.8042	3.623	99	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	O(CC[5]O)(H)	114.4092	2.294	11	114.1831	2.985	36	112.8042	3.623	99	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)(H)	111.7267	0.432	43	111.7267	0.186	43	112.8042	3.623	99	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]O[5]CH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]O[5]CH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	O(CC[5]O)(H)	111.9790	0.000	1	111.9790	0.000	1	112.8042	3.623	99	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]O[5]CH)(N[5]C[5]S)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]O[5]CH)(N[5]C[5]S)(COO)(H){2|H<1>}	O(CC[5]O)(H)	110.3130	0.000	1	110.3130	0.000	1	112.8042	3.623	99	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]CC)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]CC)(N[5]C[5]H)(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)(H)	111.7950	0.000	1	111.7950	0.000	1	112.8042	3.623	99	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)(H)	114.6095	2.100	10	114.2202	5.636	11	112.8042	3.623	99	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)(H)	110.3270	0.000	1	114.2202	5.636	11	112.8042	3.623	99	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]H)(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)(H)	111.3840	0.000	1	111.2340	0.045	2	112.8042	3.623	99	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]H)(COO)(H){1|S<1>}	O(CC[5]O)(H)	111.0840	0.000	1	111.2340	0.045	2	112.8042	3.623	99	112.8367	3.810	106	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(OC[6a])(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(COO)(H)	O(C[6a]C[6a,6a]C[6a])(CC[5]O)	C(C[5]C[5]N[5]H)(OC[6a])(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(COO)(H){1|C<3>,1|N<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])(CC[5]O)	110.9760	0.000	1	110.9760	0.000	1	110.2130	1.164	2	110.2130	1.164	2	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C-3:	C(C[5]C[5]N[5]H)(OC[6a])(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(C[6a]C[6a]2)(CC[5]O)	C(C[5]C[5]N[5]H)(OC[6a])(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){2|C<4>,2|H<1>}	O(C[6a]C[6a]2)(CC[5]O)	109.4500	0.000	1	109.4500	0.000	1	110.2130	1.164	2	110.2130	1.164	2	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[3,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[3,5]N[5]H)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[3,5]N[5]H)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(COO)(H){1|O<1>,3|H<1>}	O(CC[5]O)(CH3)	110.0460	0.000	1	110.0460	0.000	1	111.1850	0.991	3	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[3,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[3,5]N[5]H)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[3,5]N[5]H)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]H)(COO)(H){2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	111.7545	0.190	2	111.7545	0.036	2	111.1850	0.991	3	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[4,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[4,5]N[5]H)(OC)(O)	C[5](C[4,5]C[4]2C[5])(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[4,5]N[5]H)(OC)(O)	C[5](C[4,5]C[4]2C[5])(N[5]C[5]H)(COO)(H){1|C<2>,1|C<3>,1|N<3>,6|H<1>}	O(CC[5]O)(CH3)	112.1315	0.593	2	112.1315	0.352	2	112.1315	0.352	2	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5,6,6]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5,6,6]N[5]H)(OC)(O)	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5,5,6,6]N[5]H)(OC)(O)	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5]C)(COO)(H){2|H<1>,6|C<3>}	O(CC[5]O)(CC3)	108.2570	0.000	1	108.2570	0.000	1	108.2570	0.000	1	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5,6]C[6])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5,6]C[6])(COO)(H){1|N<3>,2|C<3>,2|C<4>,2|O<1>}	O(CC[5]O)(CCHH)	111.5150	0.000	1	111.5150	0.000	1	111.5150	0.000	1	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(COO)(H){2|C<4>,3|C<3>}	O(CC[5]O)(CH3)	111.3430	0.972	4	111.3430	0.945	4	110.5674	0.818	24	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	110.9725	0.444	10	110.9725	0.197	10	110.5674	0.818	24	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(COO)(H){1|C<4>,1|S<4>,2|C<3>}	O(CC[5]O)(CH3)	110.7030	0.000	1	110.7030	0.000	1	110.5674	0.818	24	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(COO)(H){1|N<3>,1|O<1>,5|C<3>}	O(CC[5]O)(CH3)	110.9550	0.000	1	110.9550	0.000	1	110.5674	0.818	24	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	109.9290	0.000	1	109.9290	0.000	1	110.5674	0.818	24	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)(H){1|C<2>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	109.7350	0.000	1	109.7350	0.000	1	110.5674	0.818	24	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]P)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]P)(COO)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)(CCHH)	109.0950	0.000	1	109.0950	0.000	1	110.5674	0.818	24	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H){1|C<3>,1|S<1>,4|C<4>}	O(CC[5]O)(CH3)	110.6400	0.000	1	109.6043	0.746	4	110.5674	0.818	24	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H){1|N<2>,1|S<1>,4|C<3>}	O(CC[5]O)(CH3)	108.9890	0.610	2	109.6043	0.746	4	110.5674	0.818	24	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)(H){1|N<2>,5|C<3>}	O(CC[5]O)(CH3)	109.7990	0.000	1	109.6043	0.746	4	110.5674	0.818	24	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO)(H){2|N<2>,3|C<3>}	O(CC[5]O)(CH3)	109.6870	0.000	1	109.6870	0.000	1	110.5674	0.818	24	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5,5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5,5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(COO)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,1|S<2>,1|S<3>,2|C<4>}	O(CC[5]O)(CCHH)	109.9500	0.000	1	109.9500	0.000	1	110.1327	0.920	3	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5,5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5,5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(COO)(H){1|H<1>,1|N<3>,2|C<4>,2|O<1>,3|C<3>}	O(CC[5]O)(CCHH)	111.1700	0.000	1	111.1700	0.000	1	110.1327	0.920	3	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5,5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5,5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(COO)(H){1|N<3>,2|C<4>,2|H<1>,2|O<1>,3|C<3>}	O(CC[5]O)(CH3)	109.2780	0.000	1	109.2780	0.000	1	110.1327	0.920	3	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(CC[5]O)(CCHH)	109.6900	0.000	1	110.5633	0.681	3	110.4398	2.201	17	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(COO)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	111.0000	0.467	2	110.5633	0.681	3	110.4398	2.201	17	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	110.8370	0.000	1	110.8370	0.000	1	110.4398	2.201	17	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H){1|C<3>,1|O<2>,1|S<4>,4|H<1>}	O(CC[5]O)(CH3)	109.8610	0.000	1	109.8397	0.167	4	110.4398	2.201	17	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	109.5820	0.000	1	109.8397	0.167	4	110.4398	2.201	17	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	109.9580	0.636	2	109.8397	0.167	4	110.4398	2.201	17	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]N[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]N[5]C)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	109.8950	0.000	1	109.8950	0.000	1	110.4398	2.201	17	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O(CC[5]O)(CCHH)	110.7400	0.000	1	110.7400	0.000	1	110.4398	2.201	17	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H){2|C<3>,3|H<1>}	O(CC[5]O)(CH3)	112.6060	0.226	2	112.6060	0.051	2	110.4398	2.201	17	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	O(CC[5]O)(CH3)	110.8800	0.000	1	111.9930	2.478	2	110.4398	2.201	17	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]C[5]H)(COO)(H){1|S<4>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	113.1060	0.000	1	111.9930	2.478	2	110.4398	2.201	17	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5]C)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	O(CC[5]O)(CCHH)	108.0750	0.000	1	108.0750	0.000	1	110.4398	2.201	17	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(N[5]S[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(N[5]S[5]C)(COO)(H){2|C<4>,2|H<1>,2|O<1>}	O(CC[5]O)(CH3)	108.8410	1.969	2	108.8410	3.875	2	110.4398	2.201	17	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5,6a]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(COO)(H){1|H<1>,1|O<1>,6|C<3>}	O(CC[5]O)(CH3)	109.7865	0.945	2	109.7865	0.894	2	109.7865	0.894	2	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	111.7180	0.000	1	111.8470	0.306	3	111.4980	0.804	7	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(COO)(H){3|C<4>,3|H<1>}	O(CC[5]O)(CCHH)	111.9115	0.766	2	111.8470	0.306	3	111.4980	0.804	7	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(COO)(H){2|C<4>,5|H<1>}	O(CC[5]O)(CH3)	111.3400	0.000	1	111.3400	0.000	1	111.4980	0.804	7	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(COO)(H){3|C<4>,3|H<1>}	O(CC[5]O)(CH3)	112.5750	0.000	1	112.5750	0.000	1	111.4980	0.804	7	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]O[5]O)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]O[5]O)(COO)(H){1|C<4>,3|C<3>}	O(CC[5]O)(CCHH)	109.9110	0.000	1	109.9110	0.000	1	111.4980	0.804	7	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]C)(COO)(H){4|C<3>}	O(CC[5]O)(CH3)	111.1190	0.000	1	111.1190	0.000	1	111.4980	0.804	7	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5,5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]N[5,5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,6a]C[5,5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]N[5,5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,6a]C[5,5])(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<2>,4|C<3>}	O(CC[5]O)(CCHH)	110.0450	0.000	1	110.0450	0.000	1	110.0450	0.000	1	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(COO)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	110.7810	0.000	1	109.5440	3.060	2	110.2769	1.807	11	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(COO)(H){1|O<2>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	108.3070	0.000	1	109.5440	3.060	2	110.2769	1.807	11	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(COO)(H){1|O<1>,2|C<4>,3|H<1>}	O(CC[5]O)(CC3)	109.8920	0.000	1	109.8920	0.000	1	110.2769	1.807	11	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(COO)(H){1|O<2>,2|C<3>,4|H<1>}	O(CC[5]O)(CCHH)	110.3030	0.138	3	110.3030	0.019	3	110.2769	1.807	11	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(COO)(H){2|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	109.5650	0.000	1	109.5650	0.000	1	110.2769	1.807	11	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]O)(COO)(H){1|C<3>,2|C<4>,3|H<1>}	O(CC[5]O)(CH3)	109.7330	0.000	1	109.7330	0.000	1	110.2769	1.807	11	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(COO)(H){1|C<4>,5|C<3>}	O(CC[5]O)(CH3)	113.8370	0.000	1	113.8370	0.000	1	110.2769	1.807	11	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)(H){1|S<4>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	110.2630	0.000	1	110.2630	0.000	1	110.2769	1.807	11	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6a]O[6])(N[5]C[5,6]C[6a])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6a]O[6])(N[5]C[5,6]C[6a])(COO)(H){1|H<1>,6|C<3>}	O(CC[5]O)(CCHH)	109.7590	0.000	1	109.7590	0.000	1	110.2769	1.807	11	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:Cl-1:	C-3:C-4:	C(C[5]C[5]2Cl)(OC)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(COO)(Cl)	O(CC[5]O)(CH3)	C(C[5]C[5]2Cl)(OC)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(COO)(Cl){4|C<3>}	O(CC[5]O)(CH3)	108.4730	0.000	1	108.4730	0.000	1	108.4730	0.000	1	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:F-1:	C-3:C-4:	C(C[5]C[5]2F)(OC)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(COO)(F)	O(CC[5]O)(CH3)	C(C[5]C[5]2F)(OC)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(COO)(F){4|C<3>}	O(CC[5]O)(CH3)	109.1230	0.000	1	109.1230	0.000	1	109.1800	0.006	2	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:F-1:	C-3:C-4:	C(C[5]C[5]2F)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(COO)(F)	O(CC[5]O)(CH3)	C(C[5]C[5]2F)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(COO)(F){3|H<1>}	O(CC[5]O)(CH3)	109.2370	0.000	1	109.2370	0.000	1	109.1800	0.006	2	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[3x6]O[5]H)(C[5]C[6a]N[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[3x6]O[5]H)(C[5]C[6a]N[5])(COO)(H){2|C<3>,3|C<4>}	O(CC[5]O)(CH3)	110.6730	0.000	1	110.6730	0.000	1	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]O)(COO)(H){1|C<3>,2|C<4>}	O(CC[5]O)(CH3)	111.1650	0.000	1	111.1650	0.000	1	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5,5]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5,5]O)(COO)(H){2|C<4>,3|C<3>}	O(CC[5]O)(CH3)	113.3120	0.949	2	113.3120	0.900	2	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(COO)(H){1|C<3>,2|C<4>}	O(CC[5]O)(CH3)	111.7200	0.000	1	111.7200	0.000	1	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|N<3>}	O(CC[5]O)(CH3)	111.2180	0.000	1	111.2180	0.000	1	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(COO)(H){1|C<4>,1|O<2>,2|C<3>}	O(CC[5]O)(CCHH)	110.9810	0.000	1	110.9810	0.000	1	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(COO)(H){1|C<4>,1|O<2>,2|C<3>}	O(CC[5]O)(CH3)	110.5745	0.052	2	111.0367	0.296	4	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(COO)(H){1|O<2>,2|C<3>,3|C<4>}	O(CC[5]O)(CH3)	111.3740	0.000	1	111.0367	0.296	4	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(COO)(H){2|C<4>,3|C<3>}	O(CC[5]O)(CH3)	111.6240	0.000	1	111.0367	0.296	4	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]O)(COO)(H){1|C<4>,2|H<1>}	O(CC[5]O)(CH3)	111.5490	0.000	1	111.3490	0.090	3	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]O)(COO)(H){3|H<1>}	O(CC[5]O)(CH3)	111.2490	0.345	2	111.3490	0.090	3	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]O)(COO)(H){2|C<4>}	O(CC[5]O)(CCHH)	111.6987	0.236	3	111.6987	0.056	3	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(H){4|H<1>}	O(CC[5]O)(CH3)	111.2920	0.000	1	111.2920	0.000	1	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HS)(C[5]O[5]O)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HS)(C[5]O[5]O)(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)(CC3)	108.3040	0.000	1	108.3040	0.000	1	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]O)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]O)(COO)(H){2|C<3>,4|H<1>}	O(CC[5]O)(CCHH)	110.3300	0.000	1	110.3300	0.000	1	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)(H){2|C<2>,3|C<3>}	O(CC[5]O)(CH3)	110.5505	0.381	2	110.5505	0.145	2	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO)(H){3|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	111.8620	0.000	1	111.8620	0.000	1	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(COO)(H){2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	109.2900	0.000	1	109.2900	0.000	1	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(COO)(H){5|C<3>}	O(CC[5]O)(CH3)	112.4670	0.000	1	112.4670	0.000	1	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	111.1470	0.282	3	111.1470	0.080	3	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5,6]C[6a]H)(C[5]C[5,6]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5,6]C[6a]H)(C[5]C[5,6]H)(COO)(H){1|S<4>,3|C<3>}	O(CC[5]O)(CCHH)	109.0680	0.000	1	109.0680	0.000	1	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5]CH)(C[5]N[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5]CH)(C[5]N[5]C)(COO)(H){1|H<1>}	O(CC[5]O)(CCHH)	112.6250	0.000	1	112.6250	0.000	1	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]O[5]CH)(C[5]N[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]O[5]CH)(C[5]N[5]C)(COO)(H)	O(CC[5]O)(CH3)	109.8345	0.071	2	109.8345	0.005	2	111.0975	1.242	32	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5,6]-3:C-3:H-1:	C-3:C-4:	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5,6]C[5,6]2)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5,6]C[5,6]2)(COO)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	O(CC[5]O)(CCHH)	109.5410	0.000	1	109.5410	0.000	1	109.5410	0.000	1	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,3x6]HH)(N[5]C[5,6,6]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,3x6]HH)(N[5]C[5,6,6]C)(COO)(H){1|H<1>,1|N<2>,2|C<4>}	O(CC[5]O)(CH3)	108.4390	0.000	1	108.4390	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)(CH3)	112.6920	0.000	1	112.6920	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]C)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)(CH3)	112.1830	0.000	1	112.1830	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CC)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CC)(N[5]C[5]H)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	114.7500	0.000	1	114.7500	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(COO)(H){4|C<3>}	O(CC[5]O)(CCHH)	111.7510	0.000	1	111.7510	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(COO)(H){4|C<3>}	O(CC[5]O)(CH3)	109.9940	0.000	1	109.9940	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H){1|C<4>,3|C<3>}	O(CC[5]O)(CCHH)	111.0130	0.000	1	110.2210	1.255	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H){1|S<1>,2|C<3>}	O(CC[5]O)(CCHH)	109.4290	0.000	1	110.2210	1.255	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	111.0100	0.000	1	111.0100	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]N[5,5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]N[5,5]H)(COO)(H){1|H<1>,2|C<4>}	O(CC[5]O)(CH3)	110.8320	0.000	1	110.8320	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|H<1>,5|C<3>}	O(CC[5]O)(CC3)	110.2470	0.000	1	110.2470	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|C<4>,1|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	110.8540	0.000	1	111.6315	0.869	4	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|C<4>,5|C<3>}	O(CC[5]O)(CCHH)	111.8907	0.949	3	111.6315	0.869	4	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|S<4>,4|C<3>}	O(CC[5]O)(CH3)	110.5020	0.000	1	110.7318	1.093	4	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|H<1>,5|C<3>}	O(CC[5]O)(CH3)	111.5330	0.239	2	110.7318	1.093	4	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|O<2>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	109.3590	0.000	1	110.7318	1.093	4	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	109.4150	0.069	2	109.4150	0.005	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(CC[5]O)(CH3)	109.9330	0.747	2	109.7127	0.942	8	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|C<4>,1|N<2>}	O(CC[5]O)(CH3)	108.6335	0.586	2	109.7127	0.942	8	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	O(CC[5]O)(CH3)	110.3800	0.000	1	109.7127	0.942	8	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|H<1>,2|N<3>}	O(CC[5]O)(CH3)	109.9210	1.527	2	109.7127	0.942	8	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|H<1>,1|N<3>,2|C<3>}	O(CC[5]O)(CH3)	110.3470	0.000	1	109.7127	0.942	8	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(COO)(H){1|C<3>,1|N<3>,2|H<1>}	O(CC[5]O)(CH3)	110.6750	0.000	1	110.6750	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	O(CC[5]O)(CH3)	110.8050	0.000	1	111.5328	1.423	6	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(CC[5]O)(CH3)	112.4720	1.983	2	111.5328	1.423	6	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CH3)	111.4430	0.000	1	111.5328	1.423	6	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|C<3>,1|H<1>,2|N<3>}	O(CC[5]O)(CH3)	111.0025	0.565	2	111.5328	1.423	6	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	109.9550	0.000	1	109.9550	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6,6]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6,6]C)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	110.5100	0.000	1	110.5100	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]H)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	110.5280	0.000	1	110.5280	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5]H)(COO)(H){1|C<4>,1|H<1>,4|C<3>}	O(CC[5]O)(CH3)	110.6257	0.559	3	110.6257	0.312	3	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CC3)	109.8060	0.000	1	110.2755	0.441	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)(CC3)	110.7450	0.000	1	110.2755	0.441	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	110.2040	0.000	1	110.2040	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){1|C<3>,1|H<1>,2|O<2>}	O(CC[5]O)(CH3)	114.3130	0.000	1	111.3497	4.916	6	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){1|H<1>,1|O<2>,2|C<4>}	O(CC[5]O)(CH3)	109.7320	0.416	2	111.3497	4.916	6	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	111.4403	2.277	3	111.3497	4.916	6	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(COO)(H){2|C<3>}	O(CC[5]O)(CH3)	110.3380	0.000	1	110.3380	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CH3)	111.7660	0.000	1	111.7660	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]2)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]2)(COO)(H){1|C<2>,1|O<2>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	111.7660	0.000	1	111.7660	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>,1|S<4>}	O(CC[5]O)(CCHH)	109.6567	1.002	3	109.6567	1.004	3	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.1473	1.715	3	111.1473	2.941	3	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(CC[5]O)(CH3)	111.9820	0.000	1	111.9820	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H){1|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	111.2190	0.000	1	110.7360	0.467	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H){1|C<4>,3|H<1>}	O(CC[5]O)(CCHH)	110.2530	0.000	1	110.7360	0.467	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	109.8980	0.000	1	109.8980	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]N[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]N[5]H)(COO)(H){1|C<3>}	O(CC[5]O)(CCHH)	111.7460	0.000	1	111.7460	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]2)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]2)(COO)(H){1|O<2>,3|C<3>,3|H<1>}	O(CC[5]O)(CH3)	110.9850	0.000	1	110.9850	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H){1|F<1>,3|H<1>}	O(CC[5]O)(CH3)	110.2030	0.000	1	110.2030	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	O(CC[5]O)(CC3)	109.9775	0.838	2	109.8836	2.073	7	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,1|N<3>,1|O<1>}	O(CC[5]O)(CC3)	110.8960	0.000	1	109.8836	2.073	7	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	O(CC[5]O)(CC3)	109.5835	1.856	4	109.8836	2.073	7	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CCCH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	O(CC[5]O)(CCCH)	111.5320	0.000	1	111.5320	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	110.2450	0.000	1	110.5705	1.514	10	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)(CCHH)	111.1010	0.000	1	110.5705	1.514	10	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	O(CC[5]O)(CCHH)	111.4267	1.756	3	110.5705	1.514	10	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)(CCHH)	109.1870	0.000	1	110.5705	1.514	10	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|S<4>,3|H<1>}	O(CC[5]O)(CCHH)	110.9680	0.000	1	110.5705	1.514	10	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	O(CC[5]O)(CCHH)	109.9747	0.931	3	110.5705	1.514	10	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<2>,3|H<1>}	O(CC[5]O)(CH3)	110.6240	0.000	1	111.0502	2.512	62	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,1|H<1>,1|O<1>}	O(CC[5]O)(CH3)	109.5820	1.369	2	111.0502	2.512	62	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,3|H<1>}	O(CC[5]O)(CH3)	110.7300	1.632	5	111.0502	2.512	62	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	110.4420	0.000	1	111.0502	2.512	62	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|P<4>,2|H<1>}	O(CC[5]O)(CH3)	111.6215	1.951	2	111.0502	2.512	62	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	O(CC[5]O)(CH3)	111.3272	1.238	5	111.0502	2.512	62	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|Cl<1>,1|C<2>,1|C<3>,1|H<1>}	O(CC[5]O)(CH3)	111.2950	0.000	1	111.0502	2.512	62	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>,1|O<2>}	O(CC[5]O)(CH3)	112.3110	1.203	4	111.0502	2.512	62	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|N<2>,3|H<1>}	O(CC[5]O)(CH3)	110.2483	0.731	3	111.0502	2.512	62	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)(CH3)	111.4695	1.542	2	111.0502	2.512	62	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)(CH3)	111.2062	1.840	11	111.0502	2.512	62	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	110.0170	0.000	1	111.0502	2.512	62	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	O(CC[5]O)(CH3)	110.9937	1.776	24	111.0502	2.512	62	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){1|C<2>,1|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.4950	0.000	1	111.3323	2.767	4	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){1|C<3>,2|H<1>}	O(CC[5]O)(CH3)	113.5750	0.000	1	111.3323	2.767	4	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	110.1295	0.593	2	111.3323	2.767	4	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H)	O(CC[5]O)(CCCH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H){4|H<1>}	O(CC[5]O)(CCCH)	112.0810	0.000	1	112.0810	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H){4|H<1>}	O(CC[5]O)(CCHH)	111.4270	0.000	1	111.4270	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H){1|C<3>,1|S<2>,2|H<1>}	O(CC[5]O)(CH3)	112.6480	0.000	1	111.2947	2.257	4	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	109.9960	0.134	2	111.2947	2.257	4	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H){4|H<1>}	O(CC[5]O)(CH3)	112.5390	0.000	1	111.2947	2.257	4	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(COO)(H){1|H<1>,1|O<1>}	O(CC[5]O)(CH3)	109.0820	0.000	1	109.0820	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]O)(CC3)	110.8740	0.000	1	110.8740	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)(CH3)	109.7310	0.000	1	109.5530	0.063	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H){4|H<1>}	O(CC[5]O)(CH3)	109.3750	0.000	1	109.5530	0.063	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HP)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HP)(N[5]C[5]H)(COO)(H){1|C<3>,1|P<4>,2|H<1>}	O(CC[5]O)(CH3)	110.0570	0.000	1	110.0570	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HS)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HS)(N[5]C[5]H)(COO)(H){1|C<3>,1|S<4>,2|H<1>}	O(CC[5]O)(CH3)	109.9920	0.000	1	109.9515	0.003	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HS)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HS)(N[5]C[5]H)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	109.9110	0.000	1	109.9515	0.003	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]N[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]N[5]H)(N[5]C[5]H)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	109.3530	0.000	1	109.3530	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]N[5]H)(N[5]C[5]S)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]N[5]H)(N[5]C[5]S)(COO)(H){2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	107.6170	0.000	1	107.6170	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]O[5]H)(N[5]C[6a]C[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]O[5]H)(N[5]C[6a]C[5])(COO)(H){1|Fe<10>,1|H<1>,2|C<4>,3|C<3>}	O(CC[5]O)(CCHH)	108.7980	0.000	1	108.7980	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]SiH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]SiH)(N[5]C[5]H)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	110.1180	0.580	2	110.1180	0.336	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[5]H)(COO)(H){2|C<3>,2|H<1>,2|N<3>}	O(CC[5]O)(CH3)	110.8860	0.000	1	110.8860	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5a]N[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5a]N[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|S<2>,3|C<3>}	O(CC[5]O)(CH3)	110.6130	0.000	1	110.6130	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]C)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]C)(N[5]C[5]H)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	111.2270	0.000	1	111.2270	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]F)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]F)(N[5]C[5]H)(COO)(H){1|N<2>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	110.8020	0.000	1	110.8020	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5,5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5,5]H)(COO)(H){1|H<1>,5|C<3>}	O(CC[5]O)(CH3)	111.6530	0.000	1	111.6530	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>,1|S<4>,2|C<3>}	O(CC[5]O)(CCHH)	110.0640	0.000	1	110.0640	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	109.6273	1.662	3	109.6438	1.120	6	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	109.7230	0.000	1	109.6438	1.120	6	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){3|C<3>,3|H<1>}	O(CC[5]O)(CH3)	109.6290	0.263	2	109.6438	1.120	6	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|N<3>,4|C<3>}	O(CC[5]O)(CC3)	109.2090	0.000	1	109.8620	0.853	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CC3)	110.5150	0.000	1	109.8620	0.853	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|C<2>,1|C<4>,4|C<3>}	O(CC[5]O)(CCHH)	111.5760	0.893	3	111.0366	0.902	13	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|C<4>,2|C<2>,3|C<3>}	O(CC[5]O)(CCHH)	110.7825	1.000	4	111.0366	0.902	13	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|N<2>,2|C<3>}	O(CC[5]O)(CCHH)	110.6710	0.000	1	111.0366	0.902	13	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	109.1220	0.000	1	111.0366	0.902	13	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	111.4562	0.444	4	111.0366	0.902	13	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	112.2340	0.000	1	111.4663	2.062	12	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|F<1>,1|H<1>,1|N<3>,3|C<3>}	O(CC[5]O)(CH3)	110.6260	0.000	1	111.4663	2.062	12	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|N<3>,4|C<3>}	O(CC[5]O)(CH3)	110.5250	1.033	3	111.4663	2.062	12	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,5|C<3>}	O(CC[5]O)(CH3)	112.1190	1.138	2	111.4663	2.062	12	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	110.2300	0.000	1	111.4663	2.062	12	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	112.1732	1.907	4	111.4663	2.062	12	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]N)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]N)(COO)(H){1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	109.8290	0.000	1	109.8290	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	109.9940	0.000	1	109.9940	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(COO)(H){1|C<4>,1|H<1>,5|C<3>}	O(CC[5]O)(CCHH)	110.2240	0.000	1	110.2240	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(COO)(H){1|S<1>,2|C<3>}	O(CC[5]O)(CCHH)	110.6950	0.000	1	110.6950	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]H)(COO)(H){1|S<1>,2|C<3>}	O(CC[5]O)(CCHH)	112.5020	0.000	1	112.5020	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]H)(COO)(H){1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	111.3240	0.000	1	111.3240	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CH)(N[5]C[5]C)(COO)(H){1|C<4>,1|O<1>}	O(CC[5]O)(CH3)	109.6770	0.000	1	109.6770	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CH)(N[5]C[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CH)(N[5]C[5]H)(COO)(H){1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	111.6880	0.000	1	111.6880	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>}	O(CC[5]O)(CH3)	109.0550	0.000	1	109.0550	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]HH)(N[5]S[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]HH)(N[5]S[5]H)(COO)(H){1|C<4>,2|O<1>}	O(CC[5]O)(CCHH)	108.7340	0.000	1	108.7340	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5a]C[5]H)(N[5]C[5]S)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5a]C[5]H)(N[5]C[5]S)(COO)(H){1|S<4>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	108.6100	0.000	1	109.3925	1.225	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5a]C[5]H)(N[5]C[5]S)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5a]C[5]H)(N[5]C[5]S)(COO)(H){2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	110.1750	0.000	1	109.3925	1.225	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]CH)(N[5]C[5]Ru)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]CH)(N[5]C[5]Ru)(COO)(H){1|H<1>}	O(CC[5]O)(CH3)	109.5355	1.752	2	109.5355	3.068	2	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	111.7310	0.000	1	111.7310	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(COO)(H){1|C<3>}	O(CC[5]O)(CH3)	110.6990	0.000	1	110.6990	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]Mn)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]Mn)(COO)(H){1|C<3>}	O(CC[5]O)(CH3)	109.0220	0.000	1	109.0220	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]S[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]S[5]C)(COO)(H){2|O<1>}	O(CC[5]O)(CH3)	109.9810	0.000	1	109.9810	0.000	1	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	109.9796	2.007	7	109.9796	4.029	7	110.7289	2.015	233	110.7143	1.843	341	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	4:3:	C[5]-4:O-2:O-1:	C[3,5]-4:N[4,5]-3:C-3:H-1:	C-4:C-3:	C(C[5]C[3,5]N[4,5]H)(OC)(O)	C[5](C[3,5]N[3,5]C[3]C)(N[4,5]C[4,5]C[4])(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[3,5]N[4,5]H)(OC)(O)	C[5](C[3,5]N[3,5]C[3]C)(N[4,5]C[4,5]C[4])(COO)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(CC[6a]HH)(CC[5]O)	111.6890	0.000	1	111.6890	0.000	1	111.6890	0.000	1	109.9911	1.432	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	4:3:	C[5]-4:O-2:O-1:	C[3,5]-4:N[5]-3:C-3:H-1:	C-4:C-3:	C(C[5]C[3,5]N[5]H)(OC)(O)	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]C)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[3,5]N[5]H)(OC)(O)	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]C)(COO)(H){3|H<1>}	O(CC[6a]HH)(CC[5]O)	108.6530	0.000	1	108.6530	0.000	1	108.6530	0.000	1	109.9911	1.432	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:H-1:	C[6]-4:C-3:	C(C[5]C[5]2H)(OC[6])(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO)(H)	O(C[6]C[6]2H)(CC[5]O)	C(C[5]C[5]2H)(OC[6])(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO)(H){1|C<4>,3|C<3>}	O(C[6]C[6]2H)(CC[5]O)	111.4900	0.000	1	111.4900	0.000	1	111.4900	0.000	1	109.9911	1.432	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-4:C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]C)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]C)(COO)(H){1|C<3>,1|N<3>,2|C<4>}	O(CC[6a]HH)(CC[5]O)	108.3210	0.000	1	108.3210	0.000	1	109.8923	1.294	13	109.9911	1.432	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-4:C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]2)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]2)(COO)(H){1|N<2>,2|H<1>,4|C<3>}	O(CC[6a]HH)(CC[5]O)	110.4060	0.000	1	110.4060	0.000	1	109.8923	1.294	13	109.9911	1.432	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-4:C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H){1|F<1>,3|H<1>}	O(CC[6a]HH)(CC[5]O)	109.0133	0.997	3	109.4083	0.737	6	109.8923	1.294	13	109.9911	1.432	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-4:C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	O(CC[6a]HH)(CC[5]O)	109.8033	0.615	3	109.4083	0.737	6	109.8923	1.294	13	109.9911	1.432	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-4:C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<1>,2|H<1>}	O(CC[6a]HH)(CC[5]O)	110.1895	0.186	2	110.2678	0.365	4	109.8923	1.294	13	109.9911	1.432	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-4:C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	O(CC[6a]HH)(CC[5]O)	110.3460	1.018	2	110.2678	0.365	4	109.8923	1.294	13	109.9911	1.432	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C-4:C-3:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>}	O(CC[6a]HH)(CC[5]O)	112.3520	0.000	1	112.3520	0.000	1	109.8923	1.294	13	109.9911	1.432	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6]-4:C-3:	C(C[5]C[5]N[5]H)(OC[6])(O)	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)(H)	O(C[6]C[6,6]C[6]H)(CC[5]O)	C(C[5]C[5]N[5]H)(OC[6])(O)	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	O(C[6]C[6,6]C[6]H)(CC[5]O)	109.4160	0.000	1	109.4160	0.000	1	109.4160	0.000	1	109.9911	1.432	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:C-2:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)(CN)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)(CN){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)(CCHH)	110.3580	0.000	1	110.3580	0.000	1	110.3580	0.000	1	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(COO)(OH)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(COO)(OH){1|C<4>,1|O<2>,3|H<1>}	O(CC[5]O)(CCHH)	110.7840	0.000	1	110.7840	0.000	1	111.7692	1.759	4	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(COO)(OH){1|N<3>,1|O<1>,1|S<2>,4|C<3>}	O(CC[5]O)(CH3)	111.8535	1.904	2	111.8535	3.626	2	111.7692	1.759	4	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]P)(COO)(OC)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]P)(COO)(OC){1|N<3>,2|C<2>,2|C<3>,2|O<1>}	O(CC[5]O)(CH3)	112.5860	0.000	1	112.5860	0.000	1	111.7692	1.759	4	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(COO)(OC)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(COO)(OC){2|C<4>,3|H<1>}	O(CC[5]O)(CH3)	112.3130	0.571	2	112.3130	0.326	2	111.4423	2.437	3	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(COO)(OC)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(COO)(OC){2|H<1>,3|C<4>}	O(CC[5]O)(CCHH)	109.7010	0.000	1	109.7010	0.000	1	111.4423	2.437	3	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-2:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(COO)(CN)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(COO)(CN){2|C<3>}	O(CC[5]O)(CH3)	113.0750	0.000	1	113.0750	0.000	1	111.8980	1.427	4	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-2:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(CN)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(CN){1|C<3>,1|C<4>,1|O<2>}	O(CC[5]O)(CCHH)	112.7740	0.000	1	112.7740	0.000	1	111.8980	1.427	4	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-2:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(COO)(CN)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(COO)(CN){2|H<1>,5|C<3>}	O(CC[5]O)(CH3)	110.9720	0.000	1	110.9720	0.000	1	111.8980	1.427	4	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-2:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(COO)(CN)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(COO)(CN){6|C<3>}	O(CC[5]O)(CCHH)	110.7710	0.000	1	110.7710	0.000	1	111.8980	1.427	4	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]O)(COO)(OH)	O(CC[5]O)(CCHH)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]O)(COO)(OH){1|S<2>,3|C<3>}	O(CC[5]O)(CCHH)	111.8360	0.000	1	111.8360	0.000	1	111.1783	0.767	11	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]N)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]N)(COO)(OH){2|C<3>}	O(CC[5]O)(CH3)	110.2940	0.000	1	110.2940	0.000	1	111.1783	0.767	11	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5,6a]OO)(C[5]C[5,6a]O)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5,6a]OO)(C[5]C[5,6a]O)(COO)(OH){2|C<3>}	O(CC[5]O)(CH3)	111.6110	0.000	1	111.6110	0.000	1	111.1783	0.767	11	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(COO)(OH){1|C<3>,3|H<1>}	O(CC[5]O)(CH3)	110.4290	0.000	1	110.9535	0.550	2	111.1783	0.767	11	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(COO)(OH){4|H<1>}	O(CC[5]O)(CH3)	111.4780	0.000	1	110.9535	0.550	2	111.1783	0.767	11	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CO)(C[5]O[5]O)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CO)(C[5]O[5]O)(COO)(OH){2|H<1>}	O(CC[5]O)(CH3)	111.2523	0.062	3	111.2523	0.004	3	111.1783	0.767	11	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(OH)	O(CC[5]O)(CCCH)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)(OH){1|C<4>,1|H<1>,1|O<2>}	O(CC[5]O)(CCCH)	113.1040	0.000	1	113.1040	0.000	1	111.1783	0.767	11	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(COO)(OH)	O(CC[5]O)(CC3)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(COO)(OH){1|C<4>,1|O<1>}	O(CC[5]O)(CC3)	110.4180	0.000	1	110.4180	0.000	1	111.1783	0.767	11	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]HN)(C[5]C[5]H)(COO)(OH)	O(CC[5]O)(CC3)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]HN)(C[5]C[5]H)(COO)(OH){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CC3)	110.0340	0.000	1	110.0340	0.000	1	111.1783	0.767	11	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-2:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)(CN)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)(CN){1|C<4>,3|C<3>}	O(CC[5]O)(CH3)	111.1305	2.750	2	111.1305	7.562	2	111.1187	3.782	3	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-2:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(CN)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(CN){1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	111.0950	0.000	1	111.0950	0.000	1	111.1187	3.782	3	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:O-2:	C-3:C-4:	C(C[5]C[5]N[5]O)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(OH)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]O)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(OH){4|C<3>}	O(CC[5]O)(CCHH)	111.3120	0.000	1	111.3120	0.000	1	111.3120	0.000	1	111.3697	1.271	27	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-2:	C[3x6]-4:C-3:	C(C[5]C[5]2C)(OC[3x6])(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)(CN)	O(C[3x6]C[6,6]3)(CC[5]O)	C(C[5]C[5]2C)(OC[3x6])(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)(CN){2|C<3>}	O(C[3x6]C[6,6]3)(CC[5]O)	110.7220	0.000	1	110.7220	0.000	1	110.7220	0.000	1	111.0607	0.220	6	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:O-2:	C[3x6]-4:C-3:	C(C[5]C[5]2O)(OC[3x6])(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(COO)(OH)	O(C[3x6]C[6,6]3)(CC[5]O)	C(C[5]C[5]2O)(OC[3x6])(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(COO)(OH){1|H<1>,3|C<4>}	O(C[3x6]C[6,6]3)(CC[5]O)	110.7215	0.555	2	110.7215	0.308	2	110.7215	0.308	2	111.0607	0.220	6	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:2:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:S-2:	C[3x6]-4:C-3:	C(C[5]C[5]2S)(OC[3x6])(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)(SS)	O(C[3x6]C[6,6]3)(CC[5]O)	C(C[5]C[5]2S)(OC[3x6])(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)(SS){2|C<3>}	O(C[3x6]C[6,6]3)(CC[5]O)	111.3997	0.228	3	111.3997	0.052	3	111.3997	0.052	3	111.0607	0.220	6	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[6a]C[5]N[5])(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[6a]C[5]N[5])(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(COO){1|C<4>,2|H<1>,5|C<3>}	O(CC[5]O)(H)	111.6055	1.266	2	111.6055	1.604	2	111.6055	1.604	2	111.6055	1.604	2	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[3,5]-4:C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[3,5]C[6a])(OC)(O)	C[5](C[3,5]C[3,5]C[6a]O[3])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[3,5]C[6a])(OC)(O)	C[5](C[3,5]C[3,5]C[6a]O[3])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(COO){4|H<1>,6|C<3>}	O(CC[5]O)(CH3)	111.9800	0.000	1	111.9800	0.000	1	111.9800	0.000	1	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6a]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5,5]C)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(COO)2	O(CC[5]O)(CCCH)	C(C[5]C[5,6a]C[5,5]C)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(COO)2{1|C<4>,1|H<1>,4|C<3>}	O(CC[5]O)(CCCH)	109.3700	0.375	2	109.3700	0.140	2	109.3700	0.140	2	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6a]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5,5]C[6a])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(COO)	O(CC[5]O)(CCCH)	C(C[5]C[5,6a]C[5,5]C[6a])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(COO){1|C<4>,3|H<1>,6|C<3>}	O(CC[5]O)(CCCH)	109.9240	0.000	1	109.9240	0.000	1	109.9240	0.000	1	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO)2{1|H<1>,1|O<1>,3|C<4>}	O(CC[5]O)(CH3)	110.6320	2.000	2	110.6320	3.999	2	110.5633	1.653	4	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5]C[5]C)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]H)(C[5]C[5]C)(COO)2{2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	110.4945	0.969	2	110.4945	0.940	2	110.5633	1.653	4	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]C)(N[5]C[5]S)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]C)(N[5]C[5]S)(COO)2{1|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	109.8275	0.497	2	109.8275	0.247	2	111.2691	4.752	18	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(COO)2{1|H<1>,2|C<4>,3|C<3>}	O(CC[5]O)(CCHH)	114.3520	4.081	2	114.3520	16.658	2	111.2691	4.752	18	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]O[5]O)(N[5]C[5]S)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]O[5]O)(N[5]C[5]S)(COO)2{1|H<1>,2|C<3>,2|C<4>}	O(CC[5]O)(CCHH)	109.3130	1.723	2	109.3130	2.967	2	111.2691	4.752	18	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]S)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]S)(COO)2{1|C<4>,3|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	110.1513	2.007	4	110.1513	4.027	4	111.2691	4.752	18	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2N[5])(N[5]C[5]S)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2N[5])(N[5]C[5]S)(COO)2{1|C<3>,1|S<4>,2|C<4>,5|H<1>}	O(CC[5]O)(CCHH)	112.8595	0.311	4	112.8595	0.097	4	111.2691	4.752	18	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2S[5])(N[5]C[5]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2S[5])(N[5]C[5]H)(COO)2{1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	110.9540	0.857	4	110.9540	0.734	4	111.2691	4.752	18	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5,6a]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO)2	O(CC[5]O)(CCCH)	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO)2{1|C<4>,1|H<1>,4|C<3>}	O(CC[5]O)(CCCH)	111.7190	1.226	2	111.7190	1.503	2	111.7190	1.503	2	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]C)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]C)(COO)2{1|C<4>,2|C<3>,3|H<1>}	O(CC[5]O)(CH3)	111.4802	0.958	8	111.4802	0.918	8	111.1638	1.184	10	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(COO)2{3|C<3>,4|H<1>}	O(CC[5]O)(CCHH)	109.8980	0.478	2	109.8980	0.228	2	111.1638	1.184	10	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(COO)2	O(CC[5]O)(CC3)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(COO)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	O(CC[5]O)(CC3)	110.0080	0.105	2	110.0080	0.011	2	110.6911	3.157	14	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(N[5]C[5]S)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(N[5]C[5]S)(COO)2{1|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	112.5280	3.026	2	112.5280	9.159	2	110.6911	3.157	14	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CC[5]O)(CCHH)	111.3007	2.292	4	111.3007	5.254	4	110.6911	3.157	14	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)2{2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	109.9002	0.798	6	109.9002	0.638	6	110.6911	3.157	14	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[6a]N[5])(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5,6]C[6a])(C[6a]C[6a]2)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[6a]N[5])(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5,6]C[6a])(C[6a]C[6a]2)(COO){1|N<3>,5|H<1>,6|C<3>}	O(CC[5]O)(CH3)	111.7740	0.000	1	111.7740	0.000	1	111.7740	0.000	1	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(COO)2{1|H<1>,4|C<3>}	O(CC[5]O)(CH3)	110.0535	1.245	2	110.0535	1.551	2	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]H)(COO)2{1|C<3>,1|C<4>}	O(CC[5]O)(CH3)	109.9945	0.437	4	109.9945	0.191	4	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]H)(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CCHH)	110.3743	0.463	4	110.3743	0.214	4	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]H)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]H)(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	112.3865	0.581	2	112.3865	0.337	2	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCC)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCC)(COO){1|H<1>,3|C<4>}	O(CC[5]O)(CH3)	110.9810	0.000	1	110.9810	0.000	1	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]C)(COO)2{2|C<3>}	O(CC[5]O)(CH3)	111.3560	0.072	2	111.3560	0.005	2	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCC)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCC)(COO){2|C<3>}	O(CC[5]O)(CC3)	109.8495	0.288	2	109.8495	0.083	2	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCC)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCC)(COO){2|C<3>}	O(CC[5]O)(CCHH)	111.0580	0.000	1	111.0580	0.000	1	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]N[5a]H)(C[5]C[5,6a]C)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]N[5a]H)(C[5]C[5,6a]C)(COO)2{4|C<3>}	O(CC[5]O)(CCHH)	112.1025	0.351	2	112.1025	0.124	2	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO)2{1|C<3>,1|H<1>}	O(CC[5]O)(CH3)	110.9220	1.482	6	110.9220	2.197	6	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]S[5]N)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]S[5]N)(COO)2{1|C<3>,1|H<1>}	O(CC[5]O)(CCHH)	113.3880	3.206	2	113.3880	10.279	2	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCH)(COO){1|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.5790	0.000	1	111.5790	0.000	1	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCN)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCN)(COO){3|H<1>}	O(CC[5]O)(CCHH)	111.1700	0.000	1	111.1700	0.000	1	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]O)(COO){4|H<1>}	O(CC[5]O)(CH3)	109.7660	0.000	1	109.7660	0.000	1	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2{1|N<2>,2|H<1>}	O(CC[5]O)(CCHH)	111.2860	0.116	2	111.2860	0.013	2	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2{1|C<3>,2|H<1>}	O(CC[5]O)(CH3)	110.1490	0.047	2	110.7945	1.701	6	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2{3|H<1>}	O(CC[5]O)(CH3)	110.1475	1.737	2	110.7945	1.701	6	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)2{4|H<1>}	O(CC[5]O)(CH3)	112.0870	0.687	2	110.7945	1.701	6	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(COO)2{1|C<3>,2|C<4>}	O(CC[5]O)(CCHH)	111.3800	1.706	2	111.3800	2.909	2	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO)2{1|C<2>,1|C<3>,1|H<1>}	O(CC[5]O)(CH3)	110.5087	1.671	6	110.5087	2.793	6	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCO)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCO)(COO){4|H<1>}	O(CC[5]O)(CCHH)	112.3330	0.000	1	112.3330	0.000	1	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C)(COO){4|H<1>}	O(CC[5]O)(CCHH)	111.4150	1.595	2	111.4150	2.545	2	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(COO)2{1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	110.1210	0.305	4	110.1210	0.093	4	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO)2{1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	111.2630	1.181	2	111.2630	1.394	2	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]N)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]N)(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	110.4528	1.053	11	110.4528	1.109	11	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]S[5]C)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]S[5]C)(COO)2{1|C<3>,1|H<1>}	O(CC[5]O)(CCHH)	110.1612	0.993	4	110.1612	0.986	4	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]S[5]N)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]S[5]N)(COO)2{1|C<3>,1|H<1>}	O(CC[5]O)(CH3)	110.5805	0.213	2	110.5805	0.045	2	110.7938	1.515	73	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]3)(OC)(O)	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]H)(C[5]C[5,6a]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]3)(OC)(O)	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]H)(C[5]C[5,6a]O)(COO){1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)(CH3)	114.0880	0.000	1	114.0880	0.000	1	114.0880	0.000	1	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(C[6a]C[6a]2)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(C[6a]C[6a]2)(COO){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	110.0180	0.000	1	110.0180	0.000	1	110.0180	0.000	1	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2N[5])(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]H)(N[5]C[5]2)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2N[5])(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]H)(N[5]C[5]2)(COO){1|H<1>,2|O<1>,3|C<3>}	O(CC[5]O)(CH3)	110.2240	0.000	1	110.2240	0.000	1	110.2240	0.000	1	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]O)(COO)	O(CC[5]O)(CC3)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]O)(COO){2|C<3>,2|H<1>,3|C<4>}	O(CC[5]O)(CC3)	110.3950	0.000	1	110.3950	0.000	1	110.3950	0.000	1	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(N[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(N[5]C[5]H)(COO){4|C<3>,4|H<1>}	O(CC[5]O)(CH3)	110.2740	0.000	1	110.2740	0.000	1	111.4487	1.425	6	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]H)(COO){2|H<1>,2|N<3>,4|C<3>}	O(CC[5]O)(CH3)	112.2065	0.012	4	112.2065	0.000	4	111.4487	1.425	6	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(COO){3|H<1>,5|C<3>}	O(CC[5]O)(CH3)	109.5920	0.000	1	109.5920	0.000	1	111.4487	1.425	6	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	110.7470	1.100	2	110.7470	1.211	2	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)2{1|H<1>,1|N<3>,4|C<3>}	O(CC[5]O)(CCHH)	110.3700	0.871	2	109.9413	0.654	6	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)2{2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	109.7270	0.808	4	109.9413	0.654	6	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]PdC)(N[5]C[5,6a]C)(CCC)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]PdC)(N[5]C[5,6a]C)(CCC)(COO){2|C<3>}	O(CC[5]O)(CH3)	110.8850	0.000	1	110.8850	0.000	1	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	109.5040	0.556	2	110.2546	1.975	8	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)2{2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	110.5048	1.550	6	110.2546	1.975	8	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)2{1|C<4>,3|H<1>}	O(CC[5]O)(CH3)	113.0805	1.715	2	113.0805	2.940	2	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(COO)2{1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)(CH3)	112.2770	2.240	2	112.2770	5.018	2	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]S)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]S)(COO)2{1|C<3>,3|H<1>}	O(CC[5]O)(CH3)	113.3825	0.289	2	113.3825	0.084	2	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CCHH)	112.6155	0.722	2	112.6155	0.521	2	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	110.6710	1.555	4	110.3907	1.937	8	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)2{2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	110.1105	1.375	4	110.3907	1.937	8	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCO)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCO)(COO){1|H<1>,2|C<3>}	O(CC[5]O)(CCHH)	109.9150	0.000	1	109.9150	0.000	1	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HN)(N[5]C[5]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HN)(N[5]C[5]H)(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	110.1770	1.162	2	110.1770	1.351	2	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[6a]C[5])(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[6a]C[5])(COO)2{1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	111.1920	0.200	4	111.0193	0.106	6	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[6a]C[5])(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[6a]C[5])(COO)2{1|O<1>,1|S<2>,2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	110.6740	0.225	2	111.0193	0.106	6	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)2{1|C<4>,3|C<3>}	O(CC[5]O)(CCHH)	111.7510	1.096	2	111.7510	1.201	2	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)2{2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	111.2535	0.999	2	111.2535	0.998	2	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)2{1|C<4>,2|C<3>,3|H<1>}	O(CC[5]O)(CH3)	109.9875	1.245	2	109.9875	1.551	2	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(COO)2{1|F<1>,3|C<3>}	O(CC[5]O)(CCHH)	111.0705	0.626	2	111.0705	0.392	2	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(COO)2{1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	110.5835	0.261	2	110.5835	0.068	2	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5,5]H)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5,5]H)(COO)2{5|C<3>}	O(CC[5]O)(CCHH)	110.8898	1.136	4	110.8898	1.291	4	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	110.4525	2.003	4	110.4525	4.012	4	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	109.4065	0.750	2	109.4065	0.563	2	110.8026	1.899	62	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	112.7780	0.000	1	112.7780	0.000	1	112.6456	2.494	5	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	113.4780	0.000	1	113.4780	0.000	1	112.6456	2.494	5	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	111.5560	0.000	1	111.5560	0.000	1	112.6456	2.494	5	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(COO){1|O<2>,4|H<1>,7|C<3>}	O(CC[5]O)(CH3)	112.7080	2.841	2	112.7080	8.072	2	112.6456	2.494	5	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:3:3:	3:4:	C[5]-4:O-2:O-1:	P[5]-4:C[6a]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]C[5]C)(COO){2|H<1>,8|C<3>}	O(CC[5]O)(CH3)	112.1000	0.000	1	112.1000	0.000	1	112.1000	0.000	1	110.9251	2.097	204	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:H-1:	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)(H)	113.9160	0.000	1	113.9160	0.000	1	113.4160	2.162	3	113.4160	2.162	3	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:H-1:	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCCH)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCCH)(COO){1|O<1>,2|H<1>}	O(CC[5]O)(H)	111.7610	0.000	1	111.7610	0.000	1	113.4160	2.162	3	113.4160	2.162	3	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:H-1:	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(COO){1|O<1>,2|H<1>}	O(CC[5]O)(H)	114.5710	0.000	1	114.5710	0.000	1	113.4160	2.162	3	113.4160	2.162	3	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[3,5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]H)(CH3)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	111.7950	0.000	1	111.7950	0.000	1	111.7950	0.000	1	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[3,5]-4:C[6a]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[3,5]C[6a]C[5])(OC)(O)	C[5](C[3,5]C[3,5]O[3]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[3,5]C[6a]C[5])(OC)(O)	C[5](C[3,5]C[3,5]O[3]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,3|H<1>}	O(CC[5]O)(CH3)	110.3220	0.000	1	110.3220	0.000	1	110.3220	0.000	1	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[3,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(CF3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(CF3)(COO){1|C<3>,4|H<1>}	O(CC[5]O)(CH3)	109.9670	0.000	1	109.9670	0.000	1	112.0893	4.065	3	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[3,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CCHH)(COO){3|C<3>,3|H<1>}	O(CC[5]O)(CH3)	112.3220	0.000	1	112.3220	0.000	1	112.0893	4.065	3	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[3,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CH3)(COO){2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	113.9790	0.000	1	113.9790	0.000	1	112.0893	4.065	3	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[4,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[4,5]N[5]C)(OC)(O)	C[5](C[4,5]C[4,5]O[4]C)(N[5]C[5]C)(CHHO)(COO)	O(CC[5]O)(CH3)	C(C[5]C[4,5]N[5]C)(OC)(O)	C[5](C[4,5]C[4,5]O[4]C)(N[5]C[5]C)(CHHO)(COO){1|C<3>,3|H<1>}	O(CC[5]O)(CH3)	110.8880	0.000	1	110.8880	0.000	1	110.8880	0.000	1	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5,6]C[5]C)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5]C[5,6]O)(CH3)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5,5,6]C[5]C)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5]C[5,6]O)(CH3)(COO){1|N<2>,1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)(CC3)	109.3990	0.000	1	109.3990	0.000	1	109.3990	0.000	1	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5a]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5a]C[5,5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,5a]C[5,5a]C[5a])(CF3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5a]C[5,5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,5a]C[5,5a]C[5a])(CF3)(COO){1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|N<3>}	O(CC[5]O)(CCHH)	111.2420	0.000	1	111.2420	0.000	1	111.2420	0.000	1	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5]N[5]S[5])(C[5]N[5]N)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5]N[5]S[5])(C[5]N[5]N)(CH3)(COO){1|C<4>,4|C<3>}	O(CC[5]O)(CH3)	111.1585	0.688	2	111.1585	0.473	2	111.1585	0.473	2	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[6a]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5,5]C[6a]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[6a]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(COO){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	O(CC[5]O)(CH3)	113.9170	0.000	1	113.9170	0.000	1	113.9170	0.000	1	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|S<2>,4|H<1>}	O(CC[5]O)(CCHH)	110.9490	0.000	1	111.6015	0.852	2	111.7776	1.812	7	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	O(CC[5]O)(CCHH)	112.2540	0.000	1	111.6015	0.852	2	111.7776	1.812	7	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|S<2>,4|H<1>}	O(CC[5]O)(CH3)	113.0840	1.232	2	112.4008	1.275	4	111.7776	1.812	7	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	O(CC[5]O)(CH3)	111.7175	0.664	2	112.4008	1.275	4	111.7776	1.812	7	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<4>,1|N<3>,1|O<1>,1|S<2>,3|C<3>,4|H<1>}	O(CC[5]O)(CH3)	109.6370	0.000	1	109.6370	0.000	1	111.7776	1.812	7	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5,6]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5,6]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[6])(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5,6]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[6])(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	O(CC[5]O)(CH3)	112.3070	0.000	1	112.3070	0.000	1	112.3070	0.000	1	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(CC[5]O)(CH3)	111.3895	0.842	4	111.6947	1.175	7	111.1044	2.153	25	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	O(CC[5]O)(CH3)	112.1017	1.424	3	111.6947	1.175	7	111.1044	2.153	25	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(COO){2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	110.2180	0.000	1	110.2180	0.000	1	111.1044	2.153	25	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	112.0690	0.000	1	112.0690	0.000	1	111.1044	2.153	25	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	109.2000	0.000	1	109.2000	0.000	1	111.1044	2.153	25	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	112.2900	0.000	2	112.2900	0.000	2	111.1044	2.153	25	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.4310	0.000	1	111.4310	0.000	1	111.1044	2.153	25	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.5455	1.873	2	111.5455	3.509	2	111.1044	2.153	25	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	110.3930	0.000	1	110.3930	0.000	1	111.1044	2.153	25	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O(CC[5]O)(CH3)	112.7720	2.765	2	112.7720	7.644	2	111.1044	2.153	25	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CCHH)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	111.4110	0.000	1	111.4110	0.000	1	111.1044	2.153	25	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]S)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]S)(CH3)(COO){1|H<1>,1|N<3>,1|O<1>,1|S<1>,2|C<3>}	O(CC[5]O)(CH3)	111.0630	0.000	1	111.0630	0.000	1	111.1044	2.153	25	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]H)(CH3)(COO){1|N<3>,1|O<1>,1|S<1>,2|C<3>}	O(CC[5]O)(CCHH)	109.2370	0.000	1	109.2370	0.000	1	111.1044	2.153	25	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(CC[6a]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(CC[6a]HH)(COO){1|N<2>,2|H<1>,5|C<3>}	O(CC[5]O)(CCHH)	108.6540	0.000	1	108.6540	0.000	1	111.1044	2.153	25	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]3)(N[5]C[5]H)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]3)(N[5]C[5]H)(CCHH)(COO){2|H<1>,2|O<1>,4|C<3>}	O(CC[5]O)(CH3)	109.6190	0.230	3	109.6190	0.053	3	111.1044	2.153	25	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,1|H<1>,4|C<4>}	O(CC[5]O)(CH3)	112.1800	0.557	2	112.1800	0.310	2	112.3685	0.412	8	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6,6]C[6,6]C)(C[5]N[5,6]O)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6,6]C[6,6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,1|H<1>,3|C<4>}	O(CC[5]O)(CH3)	112.7310	0.000	1	112.7310	0.000	1	112.3685	0.412	8	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,2|H<1>,3|C<4>}	O(CC[5]O)(CH3)	112.7753	0.510	3	112.7753	0.261	3	112.3685	0.412	8	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	111.2050	0.000	1	111.2050	0.000	1	112.3685	0.412	8	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(CH3)(COO){2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	112.3260	0.000	1	112.3260	0.000	1	112.3685	0.412	8	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(CH3)(COO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(CC[5]O)(CH3)	111.2190	0.000	1	111.2190	0.000	1	110.4815	1.088	2	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(CH3)(COO){2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	109.7440	0.000	1	109.7440	0.000	1	110.4815	1.088	2	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(CC[6a]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(CC[6a]HH)(COO){1|C<4>,2|H<1>}	O(CC[5]O)(CH3)	110.8530	0.000	1	110.8530	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CCHH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CCHH)(COO){1|H<1>,2|C<4>}	O(CC[5]O)(CCHH)	109.1380	0.000	1	109.1380	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[5a]CH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[5a]CH)(COO){1|H<1>,2|C<4>}	O(CC[5]O)(CH3)	110.4170	0.000	1	110.4170	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]CH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]CH)(COO){1|H<1>,2|C<4>}	O(CC[5]O)(CCHH)	111.3050	0.000	1	111.3050	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5]O)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5]O)(CCHH)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[5]O)(CH3)	111.8955	0.336	2	111.8955	0.113	2	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCHH)(COO){1|C<3>,1|N<3>}	O(CC[5]O)(CH3)	113.5020	0.000	1	113.5020	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]O)(CHHS)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]O)(CHHS)(COO){1|C<2>,4|C<3>}	O(CC[5]O)(CCHH)	111.1080	0.000	1	111.1080	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(COO){1|H<1>,3|C<4>}	O(CC[5]O)(CH3)	113.6310	0.000	1	113.6310	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(COO){2|C<3>}	O(CC[5]O)(CC3)	110.2210	0.000	1	110.2210	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCFF)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCFF)(COO){2|C<3>}	O(CC[5]O)(CC3)	111.9410	0.631	2	111.9410	0.398	2	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(COO){2|C<3>}	O(CC[5]O)(CC3)	109.6290	0.000	1	109.6290	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(COO){2|C<3>}	O(CC[5]O)(CC3)	109.9570	0.000	1	109.9570	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CF3)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CF3)(COO){2|C<3>}	O(CC[5]O)(CC3)	110.1720	0.000	1	110.1720	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO){4|H<1>}	O(CC[5]O)(CH3)	112.1713	0.461	4	112.1713	0.213	4	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)(COO){1|H<1>,2|C<3>}	O(CC[5]O)(CC3)	109.3050	0.000	1	109.3050	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO){1|C<3>,1|H<1>,1|O<1>}	O(CC[5]O)(CCHH)	112.8780	0.000	1	112.8780	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO){4|H<1>}	O(CC[5]O)(CH3)	111.2830	0.000	1	111.2830	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(COO){4|H<1>}	O(CC[5]O)(CH3)	110.5880	0.000	1	110.5880	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	O(CC[5]O)(CCCH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	O(CC[5]O)(CCCH)	109.9985	0.927	2	109.9985	0.859	2	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	O(CC[5]O)(CCHH)	111.0812	1.188	12	111.0812	1.410	12	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(COO){4|H<1>}	O(CC[5]O)(CC3)	112.3230	0.000	1	112.3230	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(COO){4|H<1>}	O(CC[5]O)(CH3)	110.8290	0.000	1	110.8290	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]CH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]CH)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	110.7430	0.000	1	110.7430	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]CH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]CH)(COO){1|C<4>,2|H<1>}	O(CC[5]O)(CH3)	110.3330	0.000	1	110.3330	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CF3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CF3)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	110.3660	0.000	1	110.3660	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)(COO){1|C<3>}	O(CC[5]O)(CH3)	111.1460	0.000	1	111.1460	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]HH)(COO){1|C<3>}	O(CC[5]O)(CH3)	110.6000	0.000	1	110.6000	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(COO){2|H<1>}	O(CC[5]O)(CH3)	110.7500	0.000	1	110.7500	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CC[6a]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CC[6a]HH)(COO){3|H<1>}	O(CC[5]O)(CH3)	112.0230	0.000	1	112.0230	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]HH)(COO){1|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	111.7590	0.000	2	111.7590	0.000	2	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(COO){1|C<4>,1|O<2>,2|C<3>}	O(CC[5]O)(CCHH)	111.2400	0.000	1	111.2400	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CHHN)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CHHN)(COO){2|C<3>,3|H<1>}	O(CC[5]O)(CH3)	112.4550	0.000	1	112.4550	0.000	1	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CSnHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CSnHH)(COO){1|S<4>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	112.1575	0.540	2	112.1575	0.291	2	111.2299	1.255	52	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]3)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[5]C[5]2C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]3)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[5]C[5]2C)(COO){1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	111.6443	2.021	3	111.6443	4.085	3	111.6443	4.085	3	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[5a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[5a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO){1|O<1>,1|S<2>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	112.6165	1.223	2	112.6165	1.495	2	111.5651	1.221	9	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]O[5]CH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]O[5]CH)(COO){1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	112.5410	0.000	1	112.5410	0.000	1	111.5651	1.221	9	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO){1|C<4>,1|F<1>,1|H<1>,1|O<1>,4|C<3>}	O(CC[5]O)(CH3)	111.3320	0.000	1	111.5643	0.778	3	111.5651	1.221	9	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO){1|N<3>,2|H<1>,6|C<3>}	O(CC[5]O)(CH3)	112.5390	0.000	1	111.5643	0.778	3	111.5651	1.221	9	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO){3|H<1>,6|C<3>}	O(CC[5]O)(CH3)	110.8220	0.000	1	111.5643	0.778	3	111.5651	1.221	9	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)(COO){1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	110.9810	0.000	1	110.9810	0.000	1	111.5651	1.221	9	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6a]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(COO){2|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	110.3190	0.324	2	110.3190	0.105	2	111.5651	1.221	9	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(CF3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(CF3)(COO){1|H<1>,5|C<3>}	O(CC[5]O)(CCHH)	111.2980	0.000	1	111.2980	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(CC[5a]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(CC[5a]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CH3)	110.6300	0.000	1	110.6300	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]H)(CC[6a]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]H)(CC[6a]HH)(COO){2|C<3>}	O(CC[5]O)(CCHH)	110.5780	0.000	1	110.5780	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	111.1930	0.000	1	111.1930	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	110.9401	0.991	7	110.9401	0.982	7	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CH3)(COO){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.6930	0.000	1	111.6930	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CC[6a]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CC[6a]HH)(COO){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.8830	0.000	2	111.8830	0.000	2	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CH3)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)(CCHH)	110.6690	1.670	2	110.6690	2.790	2	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(COO){4|H<1>}	O(CC[5]O)(CH3)	111.9270	0.000	1	111.9270	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)(COO){1|C<3>,1|O<1>}	O(CC[5]O)(CH3)	112.6290	0.000	1	112.6290	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)(CH3)	111.6650	1.471	2	111.6650	2.163	2	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5]HO)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5]HO)(COO){1|C<3>,3|H<1>}	O(CC[5]O)(CH3)	110.7920	0.000	1	110.7920	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CH)(COO){4|H<1>}	O(CC[5]O)(CH3)	110.6830	0.000	1	110.6830	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(COO){1|C<3>,1|O<1>}	O(CC[5]O)(CH3)	112.1580	0.000	1	112.1580	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(COO){4|H<1>}	O(CC[5]O)(CH3)	112.1700	0.000	1	112.1700	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO){1|O<1>,2|H<1>}	O(CC[5]O)(CH3)	112.9130	0.000	1	111.9630	1.805	2	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO){4|H<1>}	O(CC[5]O)(CH3)	111.0130	0.000	1	111.9630	1.805	2	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HH)(COO){1|C<2>,1|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.1480	0.000	1	111.1480	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO){1|C<2>,1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	113.5250	0.000	1	112.3800	2.622	2	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO){1|C<3>,1|S<2>,2|H<1>}	O(CC[5]O)(CH3)	111.2350	0.000	1	112.3800	2.622	2	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(COO){3|H<1>}	O(CC[5]O)(CC3)	109.7960	0.000	1	109.7960	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(COO){1|C<2>,1|C<3>,2|H<1>}	O(CC[5]O)(CH3)	112.2250	0.000	1	112.2250	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]H)(CHHN)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]H)(CHHN)(COO){1|C<3>}	O(CC[5]O)(CH3)	111.4440	0.000	1	111.4440	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|C<4>,1|O<1>}	O(CC[5]O)(CH3)	112.1120	0.000	1	112.5897	0.177	3	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){1|C<4>,3|H<1>}	O(CC[5]O)(CH3)	112.8285	0.105	2	112.5897	0.177	3	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(COO){1|O<1>,2|H<1>}	O(CC[5]O)(CH3)	109.5010	0.000	2	109.5010	0.000	2	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	111.4370	0.000	1	111.4370	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	110.7945	0.265	2	110.7945	0.070	2	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]HH)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	109.8820	0.000	1	109.8820	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CH3)(COO){1|H<1>,5|C<3>}	O(CC[5]O)(CH3)	112.3260	0.000	1	112.3260	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CH3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CH3)(COO){1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	111.6540	0.000	1	111.6540	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]S)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]S)(CH3)(COO){2|C<3>,3|H<1>}	O(CC[5]O)(CH3)	112.5480	0.000	1	112.5480	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]C)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]C)(N[5]C[5]H)(CH3)(COO){1|S<1>,2|C<3>}	O(CC[5]O)(CH3)	111.1550	0.000	1	111.1550	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]N[5]CH)(N[5]C[5]H)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]N[5]CH)(N[5]C[5]H)(CH3)(COO){1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	113.4600	0.000	2	113.4600	0.000	2	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]Si)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]Si)(CH3)(COO){1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	113.4360	0.000	1	113.4360	0.000	1	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]HH)(N[5]S[5]H)(CC[6a]HH)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]HH)(N[5]S[5]H)(CC[6a]HH)(COO){2|O<1>}	O(CC[5]O)(CC3)	110.4850	0.522	2	110.4850	0.272	2	111.4551	1.249	50	111.3937	1.479	168	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CH3)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CH3)(COO){1|C<3>,2|C<4>}	O(CC[6a]HH)(CC[5]O)	110.9580	0.000	1	110.9580	0.000	1	110.9580	0.000	1	110.8240	1.864	5	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCCH)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCCH)(COO){1|C<3>,1|O<1>}	O(CC[6a]HH)(CC[5]O)	109.5780	0.000	1	109.5780	0.000	1	110.4527	3.032	3	110.8240	1.864	5	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(COO){1|C<3>}	O(CC[6a]HH)(CC[5]O)	112.4580	0.000	1	112.4580	0.000	1	110.4527	3.032	3	110.8240	1.864	5	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:C-3:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCHH)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCHH)(COO){1|O<1>,3|C<3>}	O(CC[6a]HH)(CC[5]O)	109.3220	0.000	1	109.3220	0.000	1	110.4527	3.032	3	110.8240	1.864	5	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:3:4:3:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-3:C-4:C-3:	C[6]-4:C-3:	C(C[5]C[5]N[5]C)(OC[6])(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	O(C[6]C[6]2H)(CC[5]O)	C(C[5]C[5]N[5]C)(OC[6])(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){4|H<1>}	O(C[6]C[6]2H)(CC[5]O)	111.8040	0.000	1	111.8040	0.000	1	111.8040	0.000	1	110.8240	1.864	5	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C-4:C[5]-4:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](CC[6a]C[5]H)(C[5]C[5]HH)(O[5]N[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](CC[6a]C[5]H)(C[5]C[5]HH)(O[5]N[5])(COO){1|C<3>}	O(CC[5]O)(CH3)	110.1670	0.000	1	110.1670	0.000	1	110.1670	0.000	1	111.2027	1.989	18	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[3,5]-4:C-4:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[3,5]O[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(CC[6a]HH)(O[5]C[5])(COO)	O(CC[5]O)(CC3)	C(C[5]C[3,5]O[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(CC[6a]HH)(O[5]C[5])(COO){2|C<3>,3|H<1>}	O(CC[5]O)(CC3)	109.3910	0.000	1	109.3910	0.000	1	109.3910	0.000	1	111.2027	1.989	18	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C-4:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(CC[6a]HH)(O[5]C[5])(COO)	O(CC[5]O)(CC3)	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(CC[6a]HH)(O[5]C[5])(COO){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(CC[5]O)(CC3)	110.0630	0.000	1	110.0630	0.000	1	109.4055	0.865	2	111.2027	1.989	18	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C-4:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5]2O[5])(CC[6a]HH)(O[5]N[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]O[5]C)(OC)(O)	C[5](C[5,5]C[5]2O[5])(CC[6a]HH)(O[5]N[5])(COO){1|N<2>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	108.7480	0.000	1	108.7480	0.000	1	109.4055	0.865	2	111.2027	1.989	18	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[6]O[5])(CC[6a]HH)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[6]O[5])(CC[6a]HH)(N[5]C[5])(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	110.0140	0.000	1	110.0140	0.000	1	110.0140	0.000	1	111.2027	1.989	18	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]CH)(CC[6a]HH)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]CH)(CC[6a]HH)(N[5]C[5])(COO){3|C<3>}	O(CC[5]O)(CH3)	111.7875	0.771	2	111.7875	0.595	2	112.0680	0.727	6	111.2027	1.989	18	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	112.6845	1.067	2	112.6845	1.139	2	112.0680	0.727	6	111.2027	1.989	18	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.1160	0.000	1	111.1160	0.000	1	112.0680	0.727	6	111.2027	1.989	18	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]HH)(N[5]C[5])(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]HH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	O(CC[5]O)(CC3)	112.3480	0.000	1	112.3480	0.000	1	112.0680	0.727	6	111.2027	1.989	18	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C-4:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(COO){2|C<3>,2|H<1>}	O(CC[5]O)(CC3)	112.8430	0.000	1	112.8430	0.000	1	111.6385	2.308	4	111.2027	1.989	18	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C-4:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(CC[6a]HH)(O[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(CC[6a]HH)(O[5]C[5])(COO){1|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	111.2370	1.580	3	111.2370	2.495	3	111.6385	2.308	4	111.2027	1.989	18	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:2:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]2N[5])(OC)(O)	C[5](C[5]C[5]N[5]C)(C[5]S[5]HH)(N[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2N[5])(OC)(O)	C[5](C[5]C[5]N[5]C)(C[5]S[5]HH)(N[5]C[5])(COO){1|S<2>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.4343	1.541	3	111.4343	2.374	3	111.4343	2.374	3	111.2027	1.989	18	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[4,5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[4,5]C[5]H)(OH)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[4,5]C[5]H)(OH)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]HH)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)(H)	114.3850	1.522	3	114.3850	2.316	3	113.7190	2.049	5	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[4,5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[4,5]C[5]H)(OH)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]HO)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[4,5]C[5]H)(OH)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]HO)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)(H)	112.7200	0.485	2	112.7200	0.235	2	113.7190	2.049	5	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5,5,6]2H)(OH)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,5,6]2H)(OH)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(COO)(H){1|O<2>,2|C<3>,5|C<4>,5|H<1>}	O(CC[5]O)(H)	112.0870	0.225	3	112.0870	0.051	3	112.0870	0.051	3	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5,5,6]C[5]H)(OH)(O)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,5,6]C[5]H)(OH)(O)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5]HH)(COO)(H){1|C<3>,2|C<4>,7|H<1>}	O(CC[5]O)(H)	113.6930	0.000	1	113.6930	0.000	1	113.6930	0.000	1	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5,5]C[5]H)(OH)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,5]C[5]H)(OH)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(COO)(H){1|C<3>,1|O<2>,3|H<1>}	O(CC[5]O)(H)	111.9450	0.000	1	111.9450	0.000	1	112.0923	0.685	4	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5,5]C[5]H)(OH)(O)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,5]C[5]H)(OH)(O)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(COO)(H){1|H<1>,2|C<4>}	O(CC[5]O)(H)	110.9800	0.000	1	110.9800	0.000	1	112.0923	0.685	4	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5,5]C[5]H)(OH)(O)	C[5](C[5,5]C[5,6a]O[5]2)(C[5]C[5]CC)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,5]C[5]H)(OH)(O)	C[5](C[5,5]C[5,6a]O[5]2)(C[5]C[5]CC)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)(H)	112.6820	0.000	1	112.6820	0.000	1	112.0923	0.685	4	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5,5]C[5]H)(OH)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,5]C[5]H)(OH)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CH)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)(H)	112.7620	0.000	1	112.7620	0.000	1	112.0923	0.685	4	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(COO)(H){1|C<3>,1|C<4>,5|H<1>}	O(CC[5]O)(H)	112.0847	0.638	3	112.0847	0.408	3	111.9610	0.239	6	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(COO)(H){1|C<3>,1|C<4>,5|H<1>}	O(CC[5]O)(H)	111.9450	0.000	1	111.8373	0.143	3	111.9610	0.239	6	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5,6]C[5]H)(OH)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(COO)(H){2|C<4>,5|H<1>}	O(CC[5]O)(H)	111.7835	0.518	2	111.8373	0.143	3	111.9610	0.239	6	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(COO)(H){1|C<4>,2|C<3>}	O(CC[5]O)(H)	113.6840	0.000	1	113.6840	0.000	1	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HO)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HO)(COO)(H){2|O<2>,4|C<3>}	O(CC[5]O)(H)	117.6450	7.483	2	117.6450	55.989	2	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]HH)(COO)(H){1|N<3>,3|C<3>}	O(CC[5]O)(H)	112.5170	0.000	1	112.5170	0.000	1	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5,6]HH)2(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5,6]HH)2(COO)(H){2|C<4>}	O(CC[5]O)(H)	113.8100	0.000	1	113.8100	0.000	1	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(H)	113.2940	1.316	11	113.3375	1.596	12	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)(H){1|C<4>,1|N<4>,2|H<1>}	O(CC[5]O)(H)	113.8160	0.000	1	113.3375	1.596	12	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(COO)(H){1|S<4>,2|H<1>}	O(CC[5]O)(H)	115.5800	0.826	2	115.5800	0.682	2	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)(H)	113.9380	0.000	1	113.9380	0.000	1	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)(H)	114.1780	0.000	1	114.1780	0.000	1	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(COO)(H){4|H<1>}	O(CC[5]O)(H)	117.9830	0.000	1	117.9830	0.000	1	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)(H)	111.9720	1.247	2	111.9720	1.556	2	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)2(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]CH)2(COO)(H){1|C<3>,3|H<1>}	O(CC[5]O)(H)	111.9920	0.000	1	111.9920	0.000	1	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(COO)(H){1|C<4>,3|H<1>}	O(CC[5]O)(H)	112.4630	0.073	4	112.5878	0.082	5	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(COO)(H){4|H<1>}	O(CC[5]O)(H)	113.0870	0.000	1	112.5878	0.082	5	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(COO)(H){1|S<4>,2|H<1>}	O(CC[5]O)(H)	110.5880	0.000	1	110.5880	0.000	1	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)(H){1|C<3>,1|O<1>}	O(CC[5]O)(H)	112.0730	0.000	1	112.0730	0.000	1	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)(H){1|O<1>}	O(CC[5]O)(H)	111.3920	0.000	1	111.3920	0.000	1	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)2(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[5]HH)2(COO)(H){1|O<1>,2|H<1>}	O(CC[5]O)(H)	111.9830	0.000	1	111.9830	0.000	1	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(COO)(H){1|O<1>,2|C<3>}	O(CC[5]O)(H)	111.9960	0.000	1	111.9960	0.000	1	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)(H)	111.6257	0.614	9	111.6257	0.377	9	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(COO)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O(CC[5]O)(H)	112.4620	0.000	1	112.4620	0.000	1	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]S[5]HH)2(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]2H)(OH)(O)	C[5](C[5]S[5]HH)2(COO)(H)	O(CC[5]O)(H)	112.3800	0.000	1	112.3800	0.000	1	113.0215	4.408	46	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]CH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]CH)(N[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)(H)	111.2090	0.000	1	111.2090	0.000	1	111.5078	1.781	13	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]CH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]CH)(COO)(H){4|H<1>}	O(CC[5]O)(H)	111.6150	0.175	2	111.6150	0.031	2	111.5078	1.781	13	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)(H)	111.6062	1.601	9	111.6062	2.562	9	111.5078	1.781	13	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]HH)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)(H)	110.7060	0.000	1	110.7060	0.000	1	111.5078	1.781	13	112.6574	3.460	78	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(COO)(H)	O(CC[5]O)(CCH)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)(CCH)	117.5040	0.000	1	117.5040	0.000	1	117.5040	0.000	1	112.6197	17.908	3	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C-3:	C(C[5]C[5]2H)(OC[6a])(O)	C[5](C[5]S[5]HH)2(COO)(H)	O(C[6a]C[6a]2)(CC[5]O)	C(C[5]C[5]2H)(OC[6a])(O)	C[5](C[5]S[5]HH)2(COO)(H)	O(C[6a]C[6a]2)(CC[5]O)	110.1775	0.173	2	110.1775	0.030	2	110.1775	0.030	2	112.6197	17.908	3	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	B[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]B[5]C[5]H)(OC)(O)	C[5](B[5]C[5]O[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]B[5]C[5]H)(OC)(O)	C[5](B[5]C[5]O[5]H)(C[5]C[5]HH)(COO)(H){1|O<1>,2|N<3>}	O(CC[5]O)(CH3)	111.5783	0.340	6	111.5783	0.115	6	111.5783	0.115	6	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[3,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[3,5]C[5]H)(OC)(O)	C[5](C[3,5]C[3,5,5]C[3,5]C)(C[5]C[5,5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[3,5]C[5]H)(OC)(O)	C[5](C[3,5]C[3,5,5]C[3,5]C)(C[5]C[5,5]HH)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	111.0570	0.236	2	111.0570	0.056	2	111.2743	0.170	3	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[3,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[3,5]C[5]H)(OC)(O)	C[5](C[3,5]C[3]2C[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[3,5]C[5]H)(OC)(O)	C[5](C[3,5]C[3]2C[5])(C[5]C[5]HH)(COO)(H){2|C<3>,6|H<1>}	O(CC[5]O)(CH3)	111.7090	0.000	1	111.7090	0.000	1	111.2743	0.170	3	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[3,5]-4:P[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[3,5]P[5]H)(OC)(O)	C[5](C[3,5]C[3,5,5]C[3,5]C)(P[5]C[5,5]OW)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[3,5]P[5]H)(OC)(O)	C[5](C[3,5]C[3,5,5]C[3,5]C)(P[5]C[5,5]OW)(COO)(H){2|C<3>,3|C<4>}	O(CC[5]O)(CH3)	109.1660	0.000	1	109.1660	0.000	1	109.1660	0.000	1	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[4,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[4,5]C[5]H)(OC)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]ClH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[4,5]C[5]H)(OC)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]ClH)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)(CCHH)	109.3650	0.000	1	109.3650	0.000	1	110.2253	0.606	6	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[4,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[4,5]C[5]H)(OC)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]HO)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[4,5]C[5]H)(OC)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]HO)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)(CCHH)	110.5100	0.283	2	110.5100	0.080	2	110.2253	0.606	6	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[4,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[4,5]C[5]H)(OC)(O)	C[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[4,5]C[5]H)(OC)(O)	C[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HH)(COO)(H){3|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	110.3223	1.004	3	110.3223	1.009	3	110.2253	0.606	6	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5,6,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5,6,6]C[5]H)(OC)(O)	C[5](C[5,5,6,6]C[5,5,6]C[5,6,6]N[5,6])(C[5]C[5,6]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5,6,6]C[5]H)(OC)(O)	C[5](C[5,5,6,6]C[5,5,6]C[5,6,6]N[5,6])(C[5]C[5,6]CH)(COO)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	O(CC[5]O)(CCHH)	112.2860	0.000	1	112.2860	0.000	1	112.2860	0.000	1	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5,6]2H)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5,6]2H)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(COO)(H){1|C<3>,1|O<2>,5|H<1>,6|C<4>}	O(CC[5]O)(CH3)	111.4010	0.000	1	111.4010	0.000	1	111.4010	0.000	1	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5,6]C[5]H)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5,6]C[5]H)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO)(H){2|C<3>,2|C<4>,5|H<1>}	O(CC[5]O)(CH3)	111.0795	1.694	2	111.3303	1.623	3	111.2736	0.850	5	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5,6]C[5]H)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5,6]C[5]H)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO)(H){2|C<3>,3|C<4>,4|H<1>}	O(CC[5]O)(CH3)	111.8320	0.000	1	111.3303	1.623	3	111.2736	0.850	5	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5,6]C[5]H)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[6]O[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5,6]C[5]H)(OC)(O)	C[5](C[5,5,6]C[5,5,6]C[6]O[5])(C[5]C[5]HH)(COO)(H){2|C<3>,2|C<4>,4|H<1>}	O(CC[5]O)(CH3)	110.9350	0.000	1	110.9350	0.000	1	111.2736	0.850	5	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5,6]C[5]H)(OC)(O)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5,6]C[5]H)(OC)(O)	C[5](C[5,5,6]C[5,6]2C[5])(C[5]C[5]HH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	O(CC[5]O)(CH3)	111.4420	0.000	1	111.4420	0.000	1	111.2736	0.850	5	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,5])(C[5,5]N[5,5]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,5])(C[5,5]N[5,5]C[5]H)(COO)(H){1|N<2>,2|C<4>,2|H<1>,5|C<3>}	O(CC[5]O)(CCHH)	110.9500	0.000	1	110.9500	0.000	1	110.5557	1.977	10	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]H)(COO)(H){1|O<1>,2|C<4>,2|H<1>,5|C<3>}	O(CC[5]O)(CCHH)	110.9380	0.000	1	110.5815	0.254	2	110.5557	1.977	10	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]N[5,5]C[5]H)(COO)(H){1|O<1>,2|H<1>,2|N<3>,5|C<3>}	O(CC[5]O)(CCHH)	110.2250	0.000	1	110.5815	0.254	2	110.5557	1.977	10	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5,6a]N[5,6]C[5])(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5,6a]N[5,6]C[5])(COO)(H){1|C<4>,1|H<1>,2|N<3>,2|O<1>,5|C<3>}	O(CC[5]O)(CH3)	110.0360	0.000	1	110.0360	0.000	1	110.5557	1.977	10	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]H)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5,5]C[5]H)(COO)(H){2|H<1>,2|N<3>,2|O<1>,4|C<3>}	O(CC[5]O)(CC3)	109.0050	0.000	1	109.0050	0.000	1	110.5557	1.977	10	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2N[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2N[5])(COO)(H){1|C<4>,1|N<3>,1|O<2>,2|O<1>,3|C<3>,4|H<1>}	O(CC[5]O)(CCHH)	110.6290	0.000	1	111.8945	3.203	2	110.5557	1.977	10	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2N[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2N[5])(COO)(H){1|N<2>,1|S<2>,2|N<3>,2|O<1>,3|C<3>}	O(CC[5]O)(CCHH)	113.1600	0.000	1	111.8945	3.203	2	110.5557	1.977	10	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)2(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)2(COO)(H){1|O<2>,2|H<1>,2|N<3>,2|O<1>,5|C<3>}	O(CC[5]O)(CH3)	110.7650	2.380	2	110.7650	5.665	2	110.5557	1.977	10	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,6]C[5])(C[5,5]C[5,6]C[5]S[5])(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]2H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,6]C[5])(C[5,5]C[5,6]C[5]S[5])(COO)(H){1|H<1>,1|N<3>,2|C<4>,2|O<1>,4|C<3>}	O(CC[5]O)(CCHH)	109.0840	0.000	1	109.0840	0.000	1	110.5557	1.977	10	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5,5]C)(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5,5]C)(C[5,6]C[5,6]C[6]H)(COO)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	O(CC[5]O)(CCHH)	111.5900	0.000	1	111.5900	0.000	1	111.7935	1.971	8	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5,6]C[5,6]C[6]H)(COO)(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	O(CC[5]O)(CCHH)	113.1790	0.000	1	113.1625	0.001	2	111.7935	1.971	8	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5,6]C[5,6]C[6]H)(COO)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	O(CC[5]O)(CCHH)	113.1460	0.000	1	113.1625	0.001	2	111.7935	1.971	8	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6]N[5,6]C[6]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6]N[5,6]C[6]H)(COO)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	113.1390	0.000	1	113.1390	0.000	1	111.7935	1.971	8	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]C)(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]C)(C[5,6]C[5,6]C[6]H)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	112.5460	0.000	1	112.5460	0.000	1	111.7935	1.971	8	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5,6]C[5,6]C[6]H)(COO)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	O(CC[5]O)(CCHH)	110.4705	0.432	2	110.2493	0.240	3	111.7935	1.971	8	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5,6]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5,6]C[5,6]C[6]H)(COO)(H){1|O<2>,3|C<3>,5|H<1>}	O(CC[5]O)(CCHH)	109.8070	0.000	1	110.2493	0.240	3	111.7935	1.971	8	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:Cl-1:	C-3:C-4:	C(C[5]C[5,5]C[5]Cl)(OC)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]N[5]HH)(COO)(Cl)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]Cl)(OC)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]N[5]HH)(COO)(Cl){1|C<2>,5|C<3>}	O(CC[5]O)(CH3)	111.7835	0.411	2	111.7835	0.169	2	111.7835	0.169	2	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]O[5]CH)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	O(CC[5]O)(CCHH)	109.9290	0.000	1	109.9290	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5,6]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5,6]HH)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	O(CC[5]O)(CH3)	110.9515	1.071	2	110.9515	1.148	2	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,6,6]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,6,6]HH)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	O(CC[5]O)(CH3)	109.7370	1.202	2	109.8673	0.773	3	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,6,6]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,6,6]HH)(COO)(H){1|O<2>,2|H<1>,4|C<4>}	O(CC[5]O)(CH3)	110.1280	0.000	1	109.8673	0.773	3	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,6]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,6]HH)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	110.1300	0.000	1	110.1300	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,6]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5,6]HH)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	110.6880	0.873	2	110.6880	0.761	2	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(COO)(H){2|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	111.5830	0.000	1	111.5830	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]S[5])(C[5]N[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]S[5])(C[5]N[5]CH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)(CCHH)	109.7990	0.000	1	109.7990	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]S[5])(C[5]N[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]S[5])(C[5]N[5]HH)(COO)(H){1|C<4>,1|O<1>,4|C<3>}	O(CC[5]O)(CCHH)	110.1858	0.670	5	110.1858	0.449	5	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]S[5])(C[5]N[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]S[5])(C[5]N[5]HH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)(CH3)	111.2260	1.373	3	111.2260	1.885	3	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]N[5]CH)(COO)(H){1|O<2>,2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	110.6200	0.000	1	110.6200	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,5])(C[5]N[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,5])(C[5]N[5]HH)(COO)(H){1|C<4>,1|N<2>,1|N<3>,4|C<3>}	O(CC[5]O)(CCHH)	110.2840	0.000	1	110.5840	0.180	2	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,5])(C[5]N[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,5])(C[5]N[5]HH)(COO)(H){1|C<4>,1|N<2>,5|C<3>}	O(CC[5]O)(CCHH)	110.8840	0.000	1	110.5840	0.180	2	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	O(CC[5]O)(CCHH)	109.8610	0.669	6	109.8610	0.448	6	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO)(H){1|N<3>,1|O<1>,5|C<3>}	O(CC[5]O)(CCHH)	110.8320	0.000	1	110.8320	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO)(H){1|N<3>,1|O<1>,5|C<3>}	O(CC[5]O)(CH3)	110.3040	0.000	1	110.3040	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]HH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)(CH3)	111.4166	1.756	5	111.4166	3.083	5	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)(CC3)	108.1630	0.000	1	108.1630	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]CH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)(CCHH)	107.9580	0.000	1	107.9580	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CC)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CC)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	110.0850	0.000	1	110.0850	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CC)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CC)(COO)(H){1|C<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	108.9980	0.000	1	108.9980	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO)(H){1|N<3>,2|O<1>,3|C<3>}	O(CC[5]O)(CC3)	109.5400	0.000	1	109.5400	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HN)(COO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	110.0490	0.000	1	110.0490	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(COO)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	O(CC[5]O)(CC3)	108.0450	0.000	1	108.0450	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]N[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]N[5]C)(COO)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)(CCHH)	108.7610	0.206	2	109.3343	1.007	3	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]N[5]C)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]N[5]C)(COO)(H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	110.4810	0.000	1	109.3343	1.007	3	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CC)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CC)(COO)(H){1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)(CCHH)	113.3050	2.109	2	113.3050	4.446	2	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|S<1>,2|C<3>}	O(CC[5]O)(CCHH)	108.6370	0.000	1	109.5813	0.697	3	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(COO)(H){1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)(CCHH)	110.0535	0.237	2	109.5813	0.697	3	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]2H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]2H)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(CC[5]O)(CCHH)	111.2860	0.000	1	111.2860	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)(CCHH)	110.2580	0.000	1	110.2580	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(COO)(H){1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)(CC3)	109.4750	0.000	1	109.4750	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(COO)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	109.9740	0.000	1	109.4273	0.224	3	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(COO)(H){1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)(CCHH)	109.1540	0.000	2	109.4273	0.224	3	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5]CH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)(CCHH)	110.1905	0.532	2	110.1905	0.284	2	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]CH)(COO)(H){1|N<3>,2|C<3>,2|O<1>}	O(CC[5]O)(CC3)	108.5140	0.000	1	108.5140	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]CH)(COO)(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	O(CC[5]O)(CH3)	109.9370	0.000	1	109.9370	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[5]H)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O(CC[5]O)(CCHH)	109.9380	0.000	1	109.9380	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]HH)(COO)(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	O(CC[5]O)(CH3)	110.9840	0.298	2	110.9840	0.089	2	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO)(H){1|H<1>,1|O<1>,3|C<3>}	O(CC[5]O)(CC3)	108.3090	0.000	1	108.3090	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(COO)(H){1|O<1>,3|C<3>,3|H<1>}	O(CC[5]O)(CH3)	112.2290	0.000	1	112.2290	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CH)(COO)(H){1|C<4>,2|C<3>,2|O<2>}	O(CC[5]O)(CCHH)	110.5360	0.000	1	110.5360	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]CH)(COO)(H){1|C<4>,2|C<3>,2|O<2>}	O(CC[5]O)(CH3)	110.6910	0.671	3	110.6910	0.450	3	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(COO)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(CC[5]O)(CH3)	110.1470	0.000	1	110.1470	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]O[5]CN)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]O[5]CN)(COO)(H){1|H<1>,1|O<2>,2|C<4>}	O(CC[5]O)(CCHH)	111.4100	0.000	1	111.4100	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]CH)(COO)(H){1|C<3>,4|C<4>}	O(CC[5]O)(CH3)	109.7010	0.000	1	109.7010	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(OC)(O)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(COO)(H){1|C<3>,1|H<1>,3|C<4>}	O(CC[5]O)(CH3)	110.8100	0.000	1	110.8100	0.000	1	110.2678	1.472	73	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]2H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]N[5,6]C[6]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]2H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]N[5,6]C[6]H)(COO)(H){2|C<3>,3|C<4>,3|H<1>}	O(CC[5]O)(CCHH)	110.0880	0.000	1	110.0880	0.000	1	110.5620	0.478	3	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]2H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]2H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]C[6]H)(COO)(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	O(CC[5]O)(CCHH)	111.3550	0.000	1	111.3550	0.000	1	110.5620	0.478	3	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]2H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5,6]C[6]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]2H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5,6]C[5,6]C[6]H)(COO)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	110.2430	0.000	1	110.2430	0.000	1	110.5620	0.478	3	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[3,5]HH)(COO)(H){1|O<2>,2|C<4>,3|H<1>}	O(CC[5]O)(CH3)	111.2830	0.000	1	111.2830	0.000	1	111.4526	5.485	16	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)(H){1|Si<4>,2|C<4>,4|H<1>}	O(CC[5]O)(CCHH)	110.0440	0.000	1	110.0440	0.000	1	111.4526	5.485	16	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(COO)(H){1|C<3>,1|C<4>,5|H<1>}	O(CC[5]O)(CCHH)	109.9710	0.000	1	109.9710	0.000	1	111.4526	5.485	16	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(COO)(H){1|N<3>,2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	110.8510	0.000	1	110.8510	0.000	1	111.4526	5.485	16	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5]C[6]2)(C[5]C[6a]O[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5]C[6]2)(C[5]C[6a]O[5]H)(COO)(H){1|C<4>,3|H<1>,4|C<3>}	O(CC[5]O)(CH3)	116.0290	0.000	1	116.0290	0.000	1	111.4526	5.485	16	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(COO)(H){3|C<3>,3|H<1>}	O(CC[5]O)(CC3)	110.1450	0.000	1	110.1450	0.000	1	111.4526	5.485	16	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]CH)(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)(CH3)	112.3060	0.000	1	112.3060	0.000	1	111.4526	5.485	16	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]CH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	112.2970	0.000	1	112.2970	0.000	1	111.4526	5.485	16	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]C)(C[5]C[5,6]HH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[5]O)(CH3)	110.8580	0.225	2	110.8580	0.051	2	111.4526	5.485	16	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]CH)(COO)(H){1|H<1>,1|O<1>,3|C<3>}	O(CC[5]O)(CH3)	109.9960	0.000	1	109.9960	0.000	1	111.4526	5.485	16	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	110.8190	0.000	1	110.8190	0.000	1	111.4526	5.485	16	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]N[5]HH)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	110.3340	0.000	1	110.3340	0.000	1	111.4526	5.485	16	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]O[5]CH)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	117.9790	0.000	1	117.9790	0.000	1	111.4526	5.485	16	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]CO)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]CO)(COO)(H){1|O<2>,2|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	109.1890	0.000	1	109.1890	0.000	1	111.4526	5.485	16	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]CO)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]CO)(COO)(H){1|O<2>,2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	110.2830	0.000	1	110.2830	0.000	1	111.4526	5.485	16	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]B[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]B[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(H){1|H<1>,2|N<3>,3|C<3>}	O(CC[5]O)(CH3)	112.4360	0.000	1	112.4360	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)(CH3)	112.0320	0.000	1	112.0320	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5,6]HH)2(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5,6]HH)2(COO)(H){2|C<3>,2|C<4>}	O(CC[5]O)(CH3)	111.7390	0.822	2	111.7390	0.675	2	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]CC)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]N[5,5]CC)(COO)(H){1|C<4>,1|H<1>,1|N<3>}	O(CC[5]O)(CH3)	110.9330	0.000	1	110.9330	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]O[5]CO)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]O[5]CO)(COO)(H){2|C<3>}	O(CC[5]O)(CCHH)	111.1160	0.000	1	111.1160	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)2(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)2(COO)(H){4|C<3>}	O(CC[5]O)(CCHH)	110.3430	0.000	1	110.3430	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)2(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]CH)2(COO)(H){4|C<3>}	O(CC[5]O)(CH3)	111.8155	1.044	2	111.8155	1.091	2	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(COO)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(CC[5]O)(CCHH)	109.3470	0.000	1	109.3470	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HO)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HO)(COO)(H){2|O<2>,4|C<3>}	O(CC[5]O)(CH3)	111.1330	0.318	2	111.1330	0.101	2	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(COO)(H){1|C<4>,1|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	110.7285	0.244	2	110.7285	0.060	2	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5,5]C[6a]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5,5]C[6a]H)(COO)(H){1|H<1>,2|C<4>,4|C<3>}	O(CC[5]O)(CCHH)	110.2100	0.000	1	110.2100	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]O[5]CO)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]O[5]CO)(COO)(H){4|C<3>}	O(CC[5]O)(CCHH)	113.7070	0.000	1	113.7070	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(COO)(H){1|C<3>,2|C<4>}	O(CC[5]O)(CH3)	110.9420	0.000	1	110.9420	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]HH)2(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5]HH)2(COO)(H){2|C<3>,2|C<4>}	O(CC[5]O)(CH3)	112.9530	0.000	1	112.9530	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]CH)(C[5]N[5,5a]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]CH)(C[5]N[5,5a]HH)(COO)(H){2|C<3>}	O(CC[5]O)(CH3)	111.8230	0.000	1	111.8230	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]C[5a]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]C[5a]H)(COO)(H){6|C<3>}	O(CC[5]O)(CCHH)	111.1573	2.537	3	111.1573	6.436	3	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]HN)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]HN)(COO)(H){4|C<3>}	O(CC[5]O)(CCHH)	110.4310	0.000	1	110.4310	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]CH)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	110.9620	0.000	1	110.9620	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]O[5]CH)(COO)(H){2|C<3>}	O(CC[5]O)(CCHH)	111.6100	0.895	2	111.6100	0.801	2	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6]H)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]C[6]H)(C[5]O[5]CH)(COO)(H){1|H<1>,2|C<3>,2|C<4>}	O(CC[5]O)(CCHH)	111.6760	0.000	1	111.6760	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(COO)(H){1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	110.8540	0.437	2	110.8540	0.191	2	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]O[5]OO)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]O[5]OO)(COO)(H){2|C<3>}	O(CC[5]O)(CH3)	110.9410	0.000	1	110.9410	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(COO)(H){4|C<3>}	O(CC[5]O)(CCHH)	109.2090	0.000	1	109.2090	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(COO)(H){1|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	110.3760	0.000	1	110.3760	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(COO)(H){4|H<1>}	O(CC[5]O)(CH3)	112.5430	0.143	2	112.5430	0.020	2	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(COO)(H){1|C<3>,2|H<1>}	O(CC[5]O)(CH3)	110.8853	0.837	3	110.8853	0.701	3	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(COO)(H){1|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	108.5620	0.000	1	108.5620	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]CH)(COO)(H){1|C<3>,3|H<1>}	O(CC[5]O)(CH3)	111.2700	0.000	1	111.2700	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(COO)(H){1|C<4>,1|O<2>}	O(CC[5]O)(CH3)	111.3700	0.000	1	111.3700	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(COO)(H){1|C<3>,1|H<1>}	O(CC[5]O)(CH3)	110.6635	0.018	2	110.6635	0.000	2	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H){1|C<4>,3|H<1>}	O(CC[5]O)(CC3)	110.6903	0.251	3	110.6903	0.063	3	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)(CCCH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H){4|H<1>}	O(CC[5]O)(CCCH)	112.2590	0.000	1	112.2590	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	109.7200	0.000	1	110.6183	2.157	3	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H){2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	111.0675	1.761	2	110.6183	2.157	3	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(COO)(H){1|C<4>,1|N<3>,2|H<1>}	O(CC[5]O)(CH3)	111.7815	0.603	2	111.7815	0.364	2	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(COO)(H){1|O<1>,2|C<4>}	O(CC[5]O)(CCHH)	113.4320	0.000	1	113.4320	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(COO)(H){1|S<4>,2|H<1>}	O(CC[5]O)(CC3)	110.2640	0.000	1	110.2640	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(COO)(H){1|C<3>,2|H<1>}	O(CC[5]O)(CH3)	110.9500	0.000	1	110.9500	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)(H){1|C<2>,2|C<3>}	O(CC[5]O)(CH3)	111.1250	0.000	1	111.1250	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)(H){1|O<1>}	O(CC[5]O)(CC3)	110.4050	0.566	2	110.4050	0.320	2	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(H){1|H<1>,1|O<2>}	O(CC[5]O)(CH3)	110.7720	0.000	1	110.7720	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)(CC3)	110.7420	0.000	1	110.7420	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(COO)(H){1|O<2>,2|C<4>,3|H<1>}	O(CC[5]O)(CCHH)	112.2370	0.000	1	112.2370	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]O[5]C)(C[5]N[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]O[5]C)(C[5]N[5]CH)(COO)(H){4|C<4>}	O(CC[5]O)(CH3)	110.9495	0.029	2	110.9495	0.001	2	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	110.1400	0.000	1	110.1400	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]F)(C[5]C[6a]N[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]F)(C[5]C[6a]N[5]H)(COO)(H){1|N<2>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	109.9190	0.000	1	109.9190	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.4630	0.000	1	111.4630	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	110.6850	0.000	1	110.6850	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HN)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HN)(COO)(H){2|C<3>,4|H<1>}	O(CC[5]O)(CH3)	110.9750	0.643	4	110.9750	0.413	4	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5]O)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5]O)(COO)(H){3|H<1>,5|C<3>}	O(CC[5]O)(CH3)	113.4520	0.000	1	113.4520	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(H){2|H<1>,5|C<3>}	O(CC[5]O)(CH3)	111.4520	0.000	1	111.4520	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(COO)(H){1|S<4>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	120.3810	0.000	1	115.6360	45.030	2	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(COO)(H){2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	110.8910	0.000	1	115.6360	45.030	2	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]S[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]S[5]HH)(COO)(H){2|O<1>,3|C<3>}	O(CC[5]O)(CH3)	111.8710	0.000	1	111.8710	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	110.9883	1.126	3	111.3650	1.413	4	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(H){2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	112.4950	0.000	1	111.3650	1.413	4	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(H){1|H<1>,4|C<3>}	O(CC[5]O)(CH3)	111.0910	0.880	9	111.0910	0.774	9	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H){1|Cu<4>,2|H<1>,3|C<3>}	O(CC[5]O)(CC3)	109.4300	0.000	1	110.1263	0.637	3	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H){1|P<4>,2|C<3>,2|H<1>}	O(CC[5]O)(CC3)	109.9520	0.000	1	110.1263	0.637	3	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CC3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H){2|H<1>,3|C<3>}	O(CC[5]O)(CC3)	110.9970	0.000	1	110.1263	0.637	3	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	111.5660	0.000	1	111.2082	2.246	5	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H){1|H<1>,1|S<4>,3|C<3>}	O(CC[5]O)(CH3)	109.6630	0.426	2	111.2082	2.246	5	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H){1|S<4>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	112.5745	0.409	2	111.2082	2.246	5	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HO)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HO)(COO)(H){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)(CCHH)	111.0033	0.569	4	111.0033	0.324	4	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(COO)(H){1|C<3>,1|N<2>,3|H<1>}	O(CC[5]O)(CH3)	109.8770	0.000	1	109.8770	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]N[5]H)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]N[5]H)(COO)(H){1|H<1>,1|S<4>,5|C<3>}	O(CC[5]O)(CH3)	109.5830	0.000	1	109.5830	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]N[5a]C[5]H)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]N[5a]C[5]H)(COO)(H){1|H<1>,1|S<4>,5|C<3>}	O(CC[5]O)(CCHH)	112.5580	0.000	1	112.5580	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]CH)(COO)(H){3|C<3>}	O(CC[5]O)(CCHH)	111.0460	0.000	1	111.0460	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]CH)(COO)(H){1|C<4>,2|C<3>}	O(CC[5]O)(CH3)	110.1525	0.585	2	110.1525	0.342	2	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	111.0270	1.131	2	111.1273	0.445	4	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.2275	0.117	2	111.1273	0.445	4	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5,5a]C[5a]H)(C[5]C[5,5a]CH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5,5a]C[5a]H)(C[5]C[5,5a]CH)(COO)(H){1|N<3>,3|C<3>}	O(CC[5]O)(CCHH)	111.0400	0.000	1	111.0400	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5,5a]C[5a]H)(C[5]C[5,5a]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5,5a]C[5a]H)(C[5]C[5,5a]HH)(COO)(H){4|C<3>}	O(CC[5]O)(CCHH)	111.2500	0.000	1	111.2500	0.000	1	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(COO)(H){1|C<3>}	O(CC[5]O)(CH3)	109.8315	1.497	2	112.0727	16.142	4	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]N[5]CH)(C[5]O[5]CH)(COO)(H){1|C<4>}	O(CC[5]O)(CH3)	114.3140	5.108	2	112.0727	16.142	4	111.2004	2.200	116	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]HH)(COO)(H){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	108.3770	0.000	1	108.3770	0.000	1	111.1307	3.655	10	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]HH)(COO)(H){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	110.0830	0.000	1	110.0830	0.000	1	111.1307	3.655	10	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){1|C<4>,3|H<1>}	O(CC[5]O)(CCHH)	109.8355	0.261	2	109.8355	0.068	2	111.1307	3.655	10	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){1|C<4>,3|H<1>}	O(CC[5]O)(CH3)	112.4894	1.688	5	112.1960	2.797	6	111.1307	3.655	10	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){1|O<2>,3|H<1>}	O(CC[5]O)(CH3)	110.7290	0.000	1	112.1960	2.797	6	111.1307	3.655	10	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:S[5]-4:C-3:F-1:	C-3:C-4:	C(C[5]C[5]S[5]F)(OC)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(F)	O(CC[5]O)(CH3)	C(C[5]C[5]S[5]F)(OC)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(F){2|C<3>,4|H<1>}	O(CC[5]O)(CH3)	111.4420	0.000	1	111.4420	0.000	1	111.4420	0.000	1	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:S[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]S[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(H)	O(CC[5]O)(CCHH)	C(C[5]C[5]S[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(H){2|C<3>,4|H<1>}	O(CC[5]O)(CCHH)	109.6760	0.000	1	109.6760	0.000	1	110.0645	0.302	2	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:S[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]S[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]S[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(COO)(H){2|C<3>,4|H<1>}	O(CC[5]O)(CH3)	110.4530	0.000	1	110.4530	0.000	1	110.0645	0.302	2	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	3:4:	C[5]-4:O-2:O-1:	N[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5]RuH)(C[5]O[5]CH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5]RuH)(C[5]O[5]CH)(COO)(H){2|H<1>}	O(CC[5]O)(CH3)	109.6460	0.000	1	109.6460	0.000	1	109.6460	0.000	1	110.9192	2.212	265	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	4:3:	C[5]-4:O-2:O-1:	C[4,5]-4:C[5]-4:C-3:H-1:	C-4:C-3:	C(C[5]C[4,5]C[5]H)(OC)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]HO)(COO)(H)	O(CC[6a]2H)(CC[5]O)	C(C[5]C[4,5]C[5]H)(OC)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]HO)(COO)(H){1|C<4>,1|H<1>,1|O<1>}	O(CC[6a]2H)(CC[5]O)	109.9910	0.000	1	109.9910	0.000	1	109.9910	0.000	1	111.2025	1.239	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C-4:C-3:	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5,6,6]HH)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5,6]C[5]H)(OC)(O)	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5,6,6]HH)(COO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(CC[6a]HH)(CC[5]O)	111.1610	0.000	1	111.1610	0.000	1	111.1610	0.000	1	111.2025	1.239	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(COO)(H){1|O<1>,2|H<1>}	O(CC[6a]HH)(CC[5]O)	110.4790	0.000	1	110.4790	0.000	1	111.2779	1.439	13	111.2025	1.239	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H){2|C<3>,2|H<1>}	O(CC[6a]HH)(CC[5]O)	111.5730	0.049	2	111.3400	1.658	11	111.2779	1.439	13	111.2025	1.239	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H){2|C<4>,2|H<1>}	O(CC[6a]HH)(CC[5]O)	110.1220	0.000	1	111.3400	1.658	11	111.2779	1.439	13	111.2025	1.239	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H){4|H<1>}	O(CC[6a]HH)(CC[5]O)	111.4340	1.459	8	111.3400	1.658	11	111.2779	1.439	13	111.2025	1.239	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C-4:C-3:	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(COO)(H)	O(CC[5]HH)(CC[5]O)	C(C[5]C[5]2H)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(COO)(H){1|O<1>,2|C<4>}	O(CC[5]HH)(CC[5]O)	111.3940	0.000	1	111.3940	0.000	1	111.2779	1.439	13	111.2025	1.239	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:	C(C[5]C[5]2H)(OC[5])(O)	C[5](C[5]C[5]HH)2(COO)(H)	O(C[5]C[5,6]C[5]H)(CC[5]O)	C(C[5]C[5]2H)(OC[5])(O)	C[5](C[5]C[5]HH)2(COO)(H){4|H<1>}	O(C[5]C[5,6]C[5]H)(CC[5]O)	110.6430	0.000	1	110.6430	0.000	1	110.6430	0.000	1	111.2025	1.239	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:1:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6]-4:C-3:	C(C[5]C[5]2H)(OC[6])(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H)	O(C[6]C[6]2H)(CC[5]O)	C(C[5]C[5]2H)(OC[6])(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(H){1|H<1>,4|C<3>}	O(C[6]C[6]2H)(CC[5]O)	112.0340	0.000	1	112.0340	0.000	1	112.0340	0.000	1	111.2025	1.239	17	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-2:	C-3:H-1:	C(C[5]C[5]2N)(OH)(O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(COO)(NC)	O(CC[5]O)(H)	C(C[5]C[5]2N)(OH)(O)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(COO)(NC){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(H)	116.2330	0.000	1	116.2330	0.000	1	116.2330	0.000	1	114.1253	3.428	6	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:H-1:	C(C[5]C[5]2O)(OH)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(OH)	O(CC[5]O)(H)	C(C[5]C[5]2O)(OH)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(OH){1|O<1>}	O(CC[5]O)(H)	112.2500	0.124	2	112.2500	0.015	2	113.7038	2.952	5	114.1253	3.428	6	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:H-1:	C(C[5]C[5]2O)(OH)(O)	C[5](C[5]C[5]HH)2(COO)(OH)	O(CC[5]O)(H)	C(C[5]C[5]2O)(OH)(O)	C[5](C[5]C[5]HH)2(COO)(OH){4|H<1>}	O(CC[5]O)(H)	114.6730	1.541	3	114.6730	2.373	3	113.7038	2.952	5	114.1253	3.428	6	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C[6a]-3:C-3:	C(C[5]C[5]2O)(OC[6a])(O)	C[5](C[5]C[5]HO)(C[5]O[5]HH)(COO)(OC)	O(C[6a]C[6a]2)(CC[5]O)	C(C[5]C[5]2O)(OC[6a])(O)	C[5](C[5]C[5]HO)(C[5]O[5]HH)(COO)(OC){1|C<4>,1|H<1>}	O(C[6a]C[6a]2)(CC[5]O)	111.3020	0.000	1	111.3020	0.000	1	111.3020	0.000	1	111.3020	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[6a]O[5])(C[5]C[6a]C[5]H)(COO)(CN)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[6a]O[5])(C[5]C[6a]C[5]H)(COO)(CN){7|C<3>}	O(CC[5]O)(CCHH)	110.8695	0.152	2	110.8695	0.023	2	109.9726	0.771	5	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]2N[5,5])(C[5]C[5,5]C[6a]H)(COO)(CN)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]2N[5,5])(C[5]C[5,5]C[6a]H)(COO)(CN){1|H<1>,1|N<2>,2|C<4>,5|C<3>}	O(CC[5]O)(CCHH)	108.9950	0.000	1	108.9950	0.000	1	109.9726	0.771	5	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(COO)(CN)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(COO)(CN){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	O(CC[5]O)(CCHH)	109.2790	0.000	1	109.2790	0.000	1	109.9726	0.771	5	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-2:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(COO)(CN)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(COO)(CN){1|H<1>,1|O<1>,2|C<4>,5|C<3>}	O(CC[5]O)(CCHH)	109.8500	0.000	1	109.8500	0.000	1	109.9726	0.771	5	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)(OH)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)(OH){1|C<4>,1|N<3>,1|S<4>,4|H<1>}	O(CC[5]O)(CCHH)	113.7480	0.000	1	113.7480	0.000	1	111.1050	6.034	3	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(COO)(OH){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	O(CC[5]O)(CH3)	110.6750	0.000	1	110.6750	0.000	1	111.1050	6.034	3	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]HH)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]O)(OC)(O)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]HH)(COO)(OH){1|C<3>,1|C<4>,1|O<2>}	O(CC[5]O)(CH3)	108.8920	0.000	1	108.8920	0.000	1	111.1050	6.034	3	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO)(OH){1|H<1>,2|C<3>,4|C<4>}	O(CC[5]O)(CH3)	110.8610	0.000	1	110.8610	0.000	1	111.1748	1.341	6	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)(OH){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O(CC[5]O)(CH3)	110.7710	0.143	3	110.7710	0.020	3	111.1748	1.341	6	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]O)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]CH)(COO)(OH){1|C<4>,1|H<1>,1|O<2>}	O(CC[5]O)(CH3)	111.9375	2.217	2	111.9375	4.914	2	111.1748	1.341	6	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3x5]C[6a]H)(C[5]C[5]HH)(COO)(CN)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3x5]C[6a]H)(C[5]C[5]HH)(COO)(CN){1|H<1>,2|C<4>,3|C<3>}	O(CC[5]O)(CH3)	110.4440	0.000	1	110.4440	0.000	1	111.2180	1.405	12	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)(CN)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)(CN){1|C<4>,1|O<2>,2|H<1>}	O(CC[5]O)(CH3)	111.6990	0.000	1	111.6990	0.000	1	111.2180	1.405	12	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5]H)(COO)(CN)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5]H)(COO)(CN){1|S<4>,2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	113.6240	0.000	1	113.6240	0.000	1	111.2180	1.405	12	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(COO)(CN)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(COO)(CN){2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	111.8575	0.375	2	111.8575	0.141	2	111.2180	1.405	12	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(CN)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(CN){1|S<4>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	110.5827	1.246	3	110.5827	1.552	3	111.2180	1.405	12	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(CN)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(COO)(CN){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	111.1175	1.586	2	111.1175	2.516	2	111.2180	1.405	12	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-2:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(CN)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(CN){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	110.5755	0.442	2	110.5755	0.195	2	111.2180	1.405	12	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(COO)(OH){1|H<1>,3|C<4>}	O(CC[5]O)(CH3)	112.2740	0.000	1	112.2740	0.000	1	111.9582	1.860	16	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(COO)(OH)	O(CC[5]O)(CCCH)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(COO)(OH){4|H<1>}	O(CC[5]O)(CCCH)	113.1110	0.000	1	113.1110	0.000	1	111.9582	1.860	16	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)(OH){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CH3)	112.8445	0.235	2	112.8445	0.055	2	111.9582	1.860	16	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(COO)(OH){4|H<1>}	O(CC[5]O)(CH3)	113.8950	0.000	1	113.8950	0.000	1	111.9582	1.860	16	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)2(COO)(OH)	O(CC[5]O)(CCCH)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CH)2(COO)(OH){4|H<1>}	O(CC[5]O)(CCCH)	112.1015	0.028	2	112.1015	0.001	2	111.9582	1.860	16	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CO)(C[5]O[5]HH)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]CO)(C[5]O[5]HH)(COO)(OH){1|O<1>}	O(CC[5]O)(CH3)	110.1387	0.627	3	110.1387	0.393	3	111.9582	1.860	16	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(OH)	O(CC[5]O)(CH3)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(OH){1|O<1>}	O(CC[5]O)(CH3)	110.8875	0.094	2	110.8875	0.009	2	111.9582	1.860	16	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(COO)(OH)	O(CC[5]O)(CC3)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(COO)(OH){1|N<2>,1|O<2>,2|C<3>}	O(CC[5]O)(CC3)	110.9860	0.000	1	110.9860	0.000	1	111.9582	1.860	16	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(COO)(OSi)	O(CC[5]O)(CC3)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(COO)(OSi){1|C<3>,1|N<2>,1|S<2>}	O(CC[5]O)(CC3)	111.3890	0.000	1	111.3890	0.000	1	111.9582	1.860	16	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:O-2:	C-3:C-4:	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(OC)	O(CC[5]O)(CH3)	C(C[5]C[5]2O)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)(OC){1|O<1>,3|C<3>}	O(CC[5]O)(CH3)	113.7970	0.000	2	113.7970	0.000	2	111.9582	1.860	16	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:S-2:	C-3:C-4:	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)(SC)	O(CC[5]O)(CH3)	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)(SC){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	111.9620	0.000	1	111.1605	1.285	2	111.1605	1.285	2	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:2:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:S-2:	C-3:C-4:	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)(SC)	O(CC[5]O)(CH3)	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)(SC){1|C<3>,1|H<1>,1|S<4>}	O(CC[5]O)(CH3)	110.3590	0.000	1	111.1605	1.285	2	111.1605	1.285	2	111.3295	1.919	44	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:1:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:H-1:	C(C[5]C[5,5]C[5]C)(OH)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(H)	C(C[5]C[5,5]C[5]C)(OH)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)2{1|H<1>,1|N<3>,1|S<4>,3|C<3>}	O(CC[5]O)(H)	117.0030	0.000	1	117.0030	0.000	1	117.0030	0.000	1	112.5396	3.874	9	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:H-1:	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(H)	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(COO)2{1|H<1>,5|C<3>}	O(CC[5]O)(H)	110.7485	0.479	2	110.7485	0.229	2	111.9816	1.226	8	112.5396	3.874	9	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:H-1:	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)2	O(CC[5]O)(H)	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)2{1|C<3>,3|H<1>}	O(CC[5]O)(H)	112.4445	1.650	2	112.4445	2.721	2	111.9816	1.226	8	112.5396	3.874	9	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:H-1:	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2	O(CC[5]O)(H)	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2{2|C<4>}	O(CC[5]O)(H)	112.7325	0.240	2	112.7325	0.057	2	111.9816	1.226	8	112.5396	3.874	9	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:H-1:	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)(H)	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5]HH)2(COO)2{2|H<1>}	O(CC[5]O)(H)	112.0010	0.987	2	112.0010	0.974	2	111.9816	1.226	8	112.5396	3.874	9	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[3,5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5,6]O[3]H)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5,6]O[3]H)(C[5]C[5,6]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CCHH)	110.4322	1.427	4	110.4322	2.038	4	110.5155	1.856	8	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[3,5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CCHH)	111.4355	1.892	2	111.4355	3.578	2	110.5155	1.856	8	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[3,5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3]2O[5])(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3]2O[5])(C[5]C[5]HH)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	109.7620	0.668	2	109.7620	0.446	2	110.5155	1.856	8	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[4,5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[4,5]C[5]C)(OC)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CC3)	C(C[5]C[4,5]C[5]C)(OC)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]HH)(COO)2{1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(CC[5]O)(CC3)	109.3550	1.329	2	109.3550	1.767	2	109.3550	1.767	2	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5,6]C[5]C)(OC)(O)	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5,6]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,5,6]C[5]C)(OC)(O)	C[5](C[5,5,6]C[5,6]O[5,6]C[5])(C[5]C[5,6]HH)(COO)2{1|C<3>,3|H<1>,4|C<4>}	O(CC[5]O)(CH3)	110.0725	1.050	2	110.0725	1.103	2	110.0725	1.103	2	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5,6]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5,6]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5,6]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5,6]C[5]O[6]2)(COO)2{1|C<3>,3|H<1>,4|C<4>}	O(CC[5]O)(CH3)	112.1430	0.115	2	112.1430	0.013	2	112.1430	0.013	2	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[4,5,5]C[5]H)(C[5]C[4,5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[4,5,5]C[5]H)(C[5]C[4,5]HH)(COO)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[5]O)(CH3)	110.4820	0.232	2	110.4820	0.054	2	110.9474	1.762	31	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(COO)2{1|C<2>,1|C<3>,2|C<4>,3|H<1>}	O(CC[5]O)(CH3)	108.7660	0.519	2	108.7660	0.269	2	110.9474	1.762	31	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)2{1|H<1>,1|N<3>,1|S<4>,3|C<3>}	O(CC[5]O)(CCHH)	109.8500	1.339	2	109.8500	1.794	2	110.9474	1.762	31	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)2{1|H<1>,1|N<3>,1|S<4>,3|C<3>}	O(CC[5]O)(CH3)	111.7570	0.000	1	110.2326	0.848	5	110.9474	1.762	31	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)2{1|H<1>,2|C<4>,3|C<3>}	O(CC[5]O)(CH3)	109.8515	0.403	4	110.2326	0.848	5	110.9474	1.762	31	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(COO)2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)(CCHH)	110.7560	0.983	2	110.7560	0.966	2	110.9474	1.762	31	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(COO)2{1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)(CH3)	111.5551	1.419	10	111.5551	2.013	10	110.9474	1.762	31	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(COO)2{1|H<1>,1|N<3>,3|C<3>}	O(CC[5]O)(CH3)	111.6183	0.925	8	111.6183	0.855	8	110.9474	1.762	31	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:N-3:	C-3:C-4:	C(C[5]C[5,5]C[5]N)(OC)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[6a]C[5]H)(COO)(NCH)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]N)(OC)(O)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[6a]C[5]H)(COO)(NCH){1|C<4>,1|N<2>,2|H<1>,5|C<3>}	O(CC[5]O)(CH3)	110.0230	0.000	1	110.0230	0.000	1	110.0230	0.000	1	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[6a]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[3,5]HH)(C[6a]C[6a]2)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[6a]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[3,5]HH)(C[6a]C[6a]2)(COO){3|C<3>,3|C<4>,5|H<1>}	O(CC[5]O)(CH3)	111.3280	0.000	1	111.3280	0.000	1	111.3280	0.000	1	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6]2C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]2H)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,6]2C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]2H)(COO)2{2|C<3>,3|C<4>,4|H<1>}	O(CC[5]O)(CH3)	112.0240	1.154	4	112.0240	1.332	4	112.0240	1.332	4	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(COO)2{1|N<3>,2|C<4>,3|H<1>}	O(CC[5]O)(CCHH)	108.8067	0.422	4	108.8067	0.178	4	110.1761	1.540	26	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)2{1|C<3>,1|C<4>,5|H<1>}	O(CC[5]O)(CH3)	110.6245	0.897	2	111.3752	1.448	4	110.1761	1.540	26	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO)2{1|C<4>,2|C<3>,3|H<1>}	O(CC[5]O)(CH3)	112.1260	1.133	2	111.3752	1.448	4	110.1761	1.540	26	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[5,6]H)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[5,6]H)(C[5]C[5,6]HH)(COO)2{1|C<3>,1|H<1>,3|C<4>}	O(CC[5]O)(CH3)	109.0805	0.281	2	109.0805	0.079	2	110.1761	1.540	26	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]HH)(COO)2{1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	110.4349	1.029	12	110.4349	1.059	12	110.1761	1.540	26	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5,6]HH)(COO)2{1|H<1>,1|S<4>,3|C<3>}	O(CC[5]O)(CH3)	108.9835	0.269	2	108.9835	0.073	2	110.1761	1.540	26	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)(COO)2{1|N<3>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.2515	0.462	2	111.2515	0.213	2	110.1761	1.540	26	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:S-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]S)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]CH)(SC[6a]O)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5,6]C[5]S)(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]CH)(SC[6a]O)(COO){1|H<1>,4|C<3>}	O(CC[5]O)(CC3)	112.8590	0.000	1	112.8590	0.000	1	112.8590	0.000	1	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(COO)2{1|C<4>,1|H<1>,1|N<3>}	O(CC[5]O)(CH3)	110.4855	0.131	2	110.4855	0.017	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(COO)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[5]O)(CH3)	109.4950	0.276	2	109.4950	0.076	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3,5]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3,5]HH)2(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	110.5075	0.153	2	110.5075	0.024	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(COO)2{1|H<1>,1|O<2>,2|C<3>}	O(CC[5]O)(CCHH)	110.1955	1.125	2	110.1955	1.266	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3x5]CH)(C[5]C[5,5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3x5]CH)(C[5]C[5,5]HH)(COO)2{1|H<1>,1|N<3>,2|C<4>}	O(CC[5]O)(CH3)	112.6568	0.328	4	112.6568	0.107	4	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3x5]C[6]H)(C[5]C[5,5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[3x5]C[6]H)(C[5]C[5,5]HH)(COO)2{1|N<3>,2|H<1>,4|C<4>}	O(CC[5]O)(CH3)	112.7025	1.158	4	112.7025	1.340	4	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(COO)2{1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)(CH3)	110.4355	0.457	2	110.4355	0.209	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[4,5]CH)(C[5]C[4,5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[4,5]CH)(C[5]C[4,5]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[5]O)(CH3)	110.0025	0.897	2	110.0025	0.805	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[4,5]C[6a]H)(C[5]C[4,5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[4,5]C[6a]H)(C[5]C[4,5]HH)(COO)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(CC[5]O)(CH3)	110.5665	0.309	2	110.5665	0.095	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[4,5]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[4,5]HH)2(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CH3)	110.2310	0.235	2	110.2310	0.055	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[5]O)(CCHH)	110.4580	0.238	2	110.4580	0.056	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,6]HH)(COO)2{1|C<4>,2|C<3>}	O(CC[5]O)(CC3)	111.6770	2.670	2	111.6770	7.129	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)2{1|C<4>,1|N<3>,2|H<1>}	O(CC[5]O)(CCHH)	110.6997	1.012	4	110.6997	1.024	4	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	111.2100	1.216	2	111.2100	1.479	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(COO)2{1|C<2>,2|C<3>}	O(CC[5]O)(CCHH)	111.9555	0.807	2	111.9555	0.651	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(COO)2{1|H<1>,1|O<2>,4|C<3>}	O(CC[5]O)(CCHH)	110.9365	0.354	2	110.9365	0.126	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(COO)2{1|H<1>,5|C<3>}	O(CC[5]O)(CH3)	110.6255	1.325	8	110.6255	1.755	8	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]HH)(COO)2{1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	110.3868	0.598	4	110.3868	0.358	4	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)2(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]HH)2(COO)2{1|Ru<8>,2|C<4>}	O(CC[5]O)(CCHH)	111.5650	0.624	2	111.5650	0.389	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5a]C[6a]C)(C[5]C[5,5a]HH)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5a]C[6a]C)(C[5]C[5,5a]HH)(COO)2{1|N<3>,3|C<3>}	O(CC[5]O)(CCHH)	112.2415	0.168	2	112.2415	0.028	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5a]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5a]HH)2(COO)2{2|C<3>}	O(CC[5]O)(CH3)	110.3480	0.269	2	110.3480	0.072	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(COO)2{2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	109.8717	0.320	4	109.8717	0.102	4	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(COO)2{1|C<4>,1|H<1>,4|C<3>}	O(CC[5]O)(CH3)	110.0350	0.424	2	110.2613	0.176	4	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(COO)2{2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	110.4875	0.377	2	110.2613	0.176	4	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5]HH)(COO)2{1|H<1>,5|C<3>}	O(CC[5]O)(CH3)	110.4688	0.644	4	110.4784	0.500	8	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5]HH)(COO)2{5|C<3>}	O(CC[5]O)(CH3)	110.4880	0.867	4	110.4784	0.500	8	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)2(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	110.7158	1.697	6	110.9288	2.427	22	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)2(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CH3)	110.4700	1.759	8	110.9288	2.427	22	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)2(COO)2{1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	110.8685	1.164	4	110.9288	2.427	22	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]HH)2(COO)2{2|C<3>}	O(CC[5]O)(CH3)	112.2260	0.845	4	110.9288	2.427	22	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(COO)2{4|C<3>}	O(CC[5]O)(CH3)	112.3720	0.546	2	112.3720	0.298	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(COO)2{2|C<3>}	O(CC[5]O)(CH3)	110.8717	2.139	4	110.8717	4.577	4	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)2(CC[6a]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)2(CC[6a]O)(COO){2|C<3>}	O(CC[5]O)(CCHH)	109.2440	0.335	2	109.2440	0.112	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)2(COO)2	O(CC[5]O)(CCCH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)2(COO)2{2|C<3>}	O(CC[5]O)(CCCH)	110.5995	0.879	2	110.5995	0.773	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)2(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)2(COO)2{2|C<3>}	O(CC[5]O)(CCHH)	110.2972	0.981	24	110.2972	0.963	24	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)2(COO)2{1|C<3>,1|N<2>}	O(CC[5]O)(CH3)	110.1550	0.163	2	110.2757	0.796	32	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]HH)2(COO)2{2|C<3>}	O(CC[5]O)(CH3)	110.2838	0.921	30	110.2757	0.796	32	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)(COO){1|H<1>,3|C<4>}	O(CC[5]O)(CH3)	108.9860	0.000	1	108.9860	0.000	1	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2{1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	109.7710	0.075	2	110.5002	1.082	8	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2{1|C<4>,1|N<3>,2|H<1>}	O(CC[5]O)(CH3)	111.0943	1.125	4	110.5002	1.082	8	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)2{2|C<4>}	O(CC[5]O)(CH3)	110.0415	0.934	2	110.5002	1.082	8	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(COO)2{1|O<2>,3|H<1>}	O(CC[5]O)(CH3)	109.5620	0.000	1	109.5620	0.000	1	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(COO)2{1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	111.3165	0.351	2	111.3165	0.124	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(COO)2{1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	112.1795	1.249	2	112.1795	1.561	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(CC[6a]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(CC[6a]C)(COO){1|C<3>,1|H<1>}	O(CC[5]O)(CH3)	110.8320	0.000	1	110.8320	0.000	1	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(CC[6a]O)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(CC[6a]O)(COO){2|H<1>}	O(CC[5]O)(CC3)	109.6970	0.000	1	109.6970	0.000	1	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{1|C<3>,1|N<4>,2|H<1>}	O(CC[5]O)(CC3)	111.1937	0.451	4	111.1937	0.204	4	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{2|C<3>}	O(CC[5]O)(CCHH)	109.6390	0.519	2	109.7095	0.147	4	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{2|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	109.7800	0.390	2	109.7095	0.147	4	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[5]O)(CH3)	109.9405	0.357	2	110.3626	1.007	65	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	110.4625	0.518	8	110.3626	1.007	65	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CH3)	110.8845	0.579	2	110.3626	1.007	65	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{1|C<3>,1|C<4>}	O(CC[5]O)(CH3)	110.2950	0.584	2	110.3626	1.007	65	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{1|C<3>,2|C<4>}	O(CC[5]O)(CH3)	109.8060	0.728	2	110.3626	1.007	65	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{1|H<1>,1|N<3>,2|C<3>}	O(CC[5]O)(CH3)	110.4735	0.743	2	110.3626	1.007	65	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	110.4940	0.686	10	110.3626	1.007	65	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	109.3498	0.901	4	110.3626	1.007	65	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{2|C<3>}	O(CC[5]O)(CH3)	110.6856	1.269	25	110.3626	1.007	65	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)2(COO)2{2|C<4>}	O(CC[5]O)(CH3)	109.6991	0.691	8	110.3626	1.007	65	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(COO)2{2|H<1>,3|C<4>}	O(CC[5]O)(CH3)	109.7785	0.508	2	109.7785	0.258	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	111.7650	0.000	1	111.2135	0.608	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)(COO){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	O(CC[5]O)(CCHH)	110.6620	0.000	1	111.2135	0.608	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)2{1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(CC[5]O)(CH3)	109.7975	0.964	2	111.1928	2.044	8	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	110.2740	0.894	2	111.1928	2.044	8	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)2{2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	112.3498	0.741	4	111.1928	2.044	8	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)2	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)2{1|C<4>,1|H<1>,5|C<3>}	O(CC[5]O)(CC3)	109.6140	0.503	2	110.0295	0.950	6	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)2	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)2{2|H<1>,5|C<3>}	O(CC[5]O)(CC3)	110.2372	1.152	4	110.0295	0.950	6	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(COO)2{3|C<3>,3|H<1>}	O(CC[5]O)(CH3)	111.9040	1.847	2	111.9040	3.411	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCH)(COO){1|H<1>,1|S<4>,3|C<3>}	O(CC[5]O)(CCHH)	111.5370	0.000	1	111.5370	0.000	1	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)2{1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	110.3835	0.100	2	110.3835	0.010	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)2{1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	112.1085	1.528	2	110.9608	2.540	4	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(COO)2{1|H<1>,1|S<4>,3|C<3>}	O(CC[5]O)(CH3)	109.8130	0.122	2	110.9608	2.540	4	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]SiH)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]SiH)(COO)2{2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	110.4715	0.774	4	110.4715	0.598	4	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)2	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	110.2055	1.336	10	110.2055	1.784	10	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(COO)2{1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	110.8375	1.856	2	109.9346	1.264	8	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(COO)2{1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	109.6337	0.804	6	109.9346	1.264	8	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH)(COO)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[5]O)(CH3)	110.9675	0.057	2	110.9675	0.003	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]N[5,5a]C[6a]H)(C[5]N[5,5a]HH)(COO)2	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]N[5,5a]C[6a]H)(C[5]N[5,5a]HH)(COO)2{4|C<3>}	O(CC[5]O)(CH3)	109.7885	0.637	2	109.7885	0.406	2	110.5560	1.309	302	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:C-4:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(COO)(NOO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(COO)(NOO){2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	111.2120	0.571	4	111.2120	0.326	4	111.3581	1.639	18	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:C-4:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5,6a]HH)2(COO)(NCH)	O(CC[5]O)(CCHH)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5,6a]HH)2(COO)(NCH){2|C<3>}	O(CC[5]O)(CCHH)	112.0490	0.974	2	112.0490	0.949	2	111.3581	1.639	18	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:C-4:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(NCH)	O(CC[5]O)(CC3)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(NCH){2|H<1>}	O(CC[5]O)(CC3)	112.6990	0.000	1	112.6990	0.000	1	111.3581	1.639	18	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:C-4:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(NCH)	O(CC[5]O)(CH3)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(NCH){1|O<2>,3|H<1>}	O(CC[5]O)(CH3)	110.6735	0.605	2	110.7643	2.214	7	111.3581	1.639	18	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:C-4:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(NCH)	O(CC[5]O)(CH3)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(NCH){2|H<1>,2|N<2>}	O(CC[5]O)(CH3)	109.1440	0.000	1	110.7643	2.214	7	111.3581	1.639	18	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:C-4:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(NCH)	O(CC[5]O)(CH3)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(NCH){2|H<1>,2|O<2>}	O(CC[5]O)(CH3)	111.0953	2.156	3	110.7643	2.214	7	111.3581	1.639	18	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:C-4:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(NCH)	O(CC[5]O)(CH3)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(COO)(NCH){4|H<1>}	O(CC[5]O)(CH3)	111.5730	0.000	1	110.7643	2.214	7	111.3581	1.639	18	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:C-4:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(NCH)	O(CC[5]O)(CH3)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(NCH){2|H<1>,5|C<3>}	O(CC[5]O)(CH3)	112.1840	0.058	2	112.1840	0.003	2	111.3581	1.639	18	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:C-4:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(NOO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(NOO){1|S<4>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	113.2600	0.000	1	113.2600	0.000	1	111.3581	1.639	18	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:N-3:	C-3:C-4:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(NOO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(NOO){2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	109.8220	0.000	1	109.8220	0.000	1	111.3581	1.639	18	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[5,6]HH)2(C[6a]C[6a]2)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[5,6]HH)2(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	111.2495	0.194	2	111.2495	0.038	2	111.0515	0.156	4	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(C[6a]C[6a]2)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(C[6a]C[6a]2)(COO){1|O<1>,2|H<1>,6|C<3>}	O(CC[5]O)(CH3)	111.2230	0.000	1	111.2230	0.000	1	111.0515	0.156	4	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[3,5]HH)(C[6a]C[6a]2)(COO)	O(CC[5]O)(CH3)	C(C[5]C[6a]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[3,5]HH)(C[6a]C[6a]2)(COO){2|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	110.4840	0.000	1	110.4840	0.000	1	111.0515	0.156	4	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2N[5])(OC)(O)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2N[5])(OC)(O)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]H)(COO){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	O(CC[5]O)(CH3)	111.4280	0.000	1	111.4280	0.000	1	111.4280	0.000	1	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:S-3:C-3:	C-3:C-4:	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2S)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]O)(COO){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	112.4015	0.056	2	112.4015	0.003	2	112.4015	0.003	2	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2C[6])(OC)(O)	C[5](C[5]C[5,6a]HH)(C[6]C[6,6a]2H)(C[5]C[5,6a]O)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2C[6])(OC)(O)	C[5](C[5]C[5,6a]HH)(C[6]C[6,6a]2H)(C[5]C[5,6a]O)(COO){6|C<3>}	O(CC[5]O)(CC3)	111.0460	0.000	1	111.0460	0.000	1	111.0460	0.000	1	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCH)(COO){1|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	111.4950	0.000	1	111.4950	0.000	1	111.4950	0.000	1	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	3:4:	C[5]-4:O-2:O-1:	C[6]-4:C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2C[6])(OC)(O)	C[5](C[6]C[5a,6]C[6]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2C[6])(OC)(O)	C[5](C[6]C[5a,6]C[6]H)(C[5]C[5,6a]HH)(C[5]C[5,6a]O)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)(CC3)	109.8460	0.000	1	109.8460	0.000	1	109.8460	0.000	1	110.6341	1.436	408	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	4:3:	C[5]-4:O-2:O-1:	C[3,5]-4:C[5]-4:C-3:C-3:	C-4:C-3:	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(COO)2	O(CC[6a]HH)(CC[5]O)	C(C[5]C[3,5]C[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[6a]HH)(CC[5]O)	109.1610	0.092	2	109.1610	0.008	2	109.1610	0.008	2	111.0915	4.069	8	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	4:3:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-3:C-3:	C-4:C-3:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)(COO)2	O(CC[6a]2H)(CC[5]O)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]HH)(COO)2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[6a]2H)(CC[5]O)	112.9625	0.578	2	112.9625	0.334	2	112.9625	0.334	2	111.0915	4.069	8	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-4:C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(COO)2	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(COO)2{1|C<4>,1|H<1>,2|C<3>}	O(CC[6a]HH)(CC[5]O)	112.2695	2.777	2	112.2695	7.711	2	111.1213	4.561	4	111.0915	4.069	8	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:3:3:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-3:C-3:	C-4:C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(COO)2	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(COO)2{2|H<1>,4|C<3>}	O(CC[6a]HH)(CC[5]O)	109.9730	0.836	2	109.9730	0.699	2	111.1213	4.561	4	111.0915	4.069	8	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:1:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:H-1:	C(C[5]C[5,5]C[5]C)(OH)(O)	C[5](C[5,5]C[5,5]2H)(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)(H)	C(C[5]C[5,5]C[5]C)(OH)(O)	C[5](C[5,5]C[5,5]2H)(C[5]C[5]HH)(CH3)(COO){3|H<1>,4|C<4>}	O(CC[5]O)(H)	113.3945	0.363	4	113.3945	0.132	4	113.3945	0.132	4	113.0404	0.609	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:H-1:	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(CH3)(COO)	O(CC[5]O)(H)	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[3x5]HH)(C[5]C[5,5]HH)(CH3)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)(H)	113.2200	0.000	1	113.2200	0.000	1	113.1903	0.517	14	113.0404	0.609	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:H-1:	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5,5]HH)2(CH3)(COO)	O(CC[5]O)(H)	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5,5]HH)2(CH3)(COO){2|C<4>,2|H<1>}	O(CC[5]O)(H)	112.9025	0.221	2	112.9025	0.049	2	113.1903	0.517	14	113.0404	0.609	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:H-1:	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)(H)	C(C[5]C[5]2C)(OH)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(COO){1|C<3>,3|H<1>}	O(CC[5]O)(H)	113.2399	0.805	11	113.2399	0.648	11	113.1903	0.517	14	113.0404	0.609	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:1:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-4:C-3:	C-3:H-1:	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]HH)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	O(CC[5]O)(H)	111.8690	0.260	3	111.8690	0.067	3	111.8690	0.067	3	113.0404	0.609	21	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5,6]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5,6]C[5]C)(OC)(O)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]HH)(CHHN)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5,6]C[5]C)(OC)(O)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]HH)(CHHN)(COO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	113.3110	0.000	1	113.3110	0.000	1	113.3110	0.000	1	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[5]HO)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[5]HO)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	109.4000	0.000	1	109.4000	0.000	1	111.3788	1.188	12	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	109.4560	0.000	1	109.4560	0.000	1	111.3788	1.188	12	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]HH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	111.7158	0.557	5	111.7158	0.310	5	111.3788	1.188	12	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHN)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHN)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	112.9060	0.000	1	112.9060	0.000	1	111.3788	1.188	12	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CN[5a]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CN[5a]HH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	111.0130	0.000	1	111.0130	0.000	1	111.3788	1.188	12	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]HH)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]HH)(CH3)(COO){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	O(CC[5]O)(CH3)	112.2770	0.000	1	112.2770	0.000	1	111.3788	1.188	12	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(CH3)(COO){1|C<3>,1|O<2>,4|H<1>}	O(CC[5]O)(CH3)	111.8820	0.000	1	111.8820	0.000	1	111.3788	1.188	12	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]C)(OC)(O)	C[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]HH)(CH3)(COO){1|C<3>,1|H<1>,3|C<4>}	O(CC[5]O)(CH3)	111.0330	0.000	1	111.0330	0.000	1	111.3788	1.188	12	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]2)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]HH)(C[5]C[5]2O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]2)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]HH)(C[5]C[5]2O)(COO){2|C<4>,2|H<1>,2|O<1>,4|C<3>}	O(CC[5]O)(CH3)	113.6245	0.330	2	113.6245	0.109	2	112.9123	1.576	3	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:C[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5]2)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,6a]C[5]O)(C[5]C[5,5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5]2)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,6a]C[5]O)(C[5]C[5,5]HH)(COO){1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	111.4880	0.000	1	111.4880	0.000	1	112.9123	1.576	3	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,5]-4:N[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]HH)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]HH)(CH3)(COO){1|H<1>,1|N<3>,1|S<4>,3|C<3>}	O(CC[5]O)(CH3)	111.8380	0.000	1	111.8380	0.000	1	111.8380	0.000	1	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	110.6540	0.076	2	110.6540	0.006	2	110.6540	0.006	2	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6]C[5]H)(C[5]C[5]HH)(CH3)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.0480	0.000	1	111.0480	0.000	1	112.1798	0.956	13	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(CF3)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(CF3)(COO){2|C<3>}	O(CC[5]O)(CC3)	112.4390	0.000	1	112.4390	0.000	1	112.1798	0.956	13	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(COO){1|C<3>,3|H<1>}	O(CC[5]O)(CH3)	111.9630	0.000	1	111.9630	0.000	1	112.1798	0.956	13	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(COO){1|C<3>,1|H<1>}	O(CC[5]O)(CCHH)	112.7050	0.000	1	112.7050	0.000	1	112.1798	0.956	13	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	O(CC[5]O)(CCHH)	114.7250	0.000	1	114.7250	0.000	1	112.1798	0.956	13	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(COO){4|H<1>}	O(CC[5]O)(CH3)	111.3900	0.000	1	111.3900	0.000	1	112.1798	0.956	13	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]CH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]CH)(COO){4|H<1>}	O(CC[5]O)(CCHH)	112.1510	0.490	3	112.1510	0.240	3	112.1798	0.956	13	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CHHI)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CHHI)(COO){1|S<4>,2|H<1>}	O(CC[5]O)(CH3)	111.1380	0.000	1	111.1380	0.000	1	112.1798	0.956	13	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(COO){1|H<1>,4|C<3>}	O(CC[5]O)(CC3)	112.3380	0.000	1	112.3380	0.000	1	112.1798	0.956	13	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)(COO){1|H<1>,4|C<3>}	O(CC[5]O)(CH3)	112.8050	0.000	1	112.8050	0.000	1	112.1798	0.956	13	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CHHO)(COO){1|H<1>,4|C<3>}	O(CC[5]O)(CC3)	111.3330	0.000	1	111.3330	0.000	1	112.1798	0.956	13	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:N-4:C-3:	C-3:C-4:	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(NH3)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2N)(OC)(O)	C[5](C[5]C[5]HH)2(NH3)(COO){1|C<3>,3|H<1>}	O(CC[5]O)(CH3)	110.7450	0.399	2	110.7450	0.159	2	110.7450	0.159	2	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:P-4:C-3:	C-3:C-4:	C(C[5]C[5]2P)(OC)(O)	C[5](C[5]C[5]HH)2(PC[6a]3)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2P)(OC)(O)	C[5](C[5]C[5]HH)2(PC[6a]3)(COO){4|H<1>}	O(CC[5]O)(CCHH)	111.5020	0.000	1	111.5020	0.000	1	111.5020	0.000	1	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	3:4:	C[5]-4:O-2:O-1:	C[5]-4:N[5]-4:C-4:C-3:	C-3:C-4:	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO){1|C<4>,3|H<1>}	O(CC[5]O)(CH3)	110.3930	0.109	2	110.3930	0.012	2	110.3930	0.012	2	111.7258	1.294	37	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:1:	4:4:4:3:	4:3:	C[5]-4:O-2:O-1:	C[5]-4:C[5]-4:C-4:C-3:	C-4:C-3:	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(COO)	O(CC[6a]CC)(CC[5]O)	C(C[5]C[5]2C)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(COO){1|O<1>}	O(CC[6a]CC)(CC[5]O)	109.5130	0.000	1	109.5130	0.000	1	109.5130	0.000	1	109.5130	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:2:	4:2:3:2:	3:4:	C[5]-4:N-2:O-2:	C[5]-4:O[5]-2:C-3:C-2:	C-3:C-4:	C(C[5]C[5]O[5]C)(NH)(OC)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CNO)(CN)	O(CC[5]N)(CH3)	C(C[5]C[5]O[5]C)(NH)(OC)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CNO)(CN){4|C<3>}	O(CC[5]N)(CH3)	109.9220	0.000	1	109.9220	0.000	1	109.9220	0.000	1	109.9220	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:2:	4:2:3:3:	3:4:	C[5]-4:N-2:O-2:	C[5]-4:O[5]-2:C-3:C-3:	C-3:C-4:	C(C[5]C[5]O[5]C)(NH)(OC)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CNO)2	O(CC[5]N)(CH3)	C(C[5]C[5]O[5]C)(NH)(OC)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CNO)2{4|C<3>}	O(CC[5]N)(CH3)	110.7150	0.757	2	110.7150	0.572	2	110.7150	0.572	2	110.7150	0.572	2	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:2:2:	4:4:3:1:	3:4:	C[5]-4:O-2:O-2:	N[5]-4:C[5]-4:C-3:H-1:	C-3:C-4:	C(C[5]C[5]N[5]H)(OFe)(OC)	C[5](N[5]C[5]FeC)(C[5]C[5]HH)(COO)(H)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5]H)(OFe)(OC)	C[5](N[5]C[5]FeC)(C[5]C[5]HH)(COO)(H){4|H<1>}	O(CC[5]O)(CH3)	112.6454	0.863	7	112.6454	0.746	7	112.6454	0.746	7	112.6454	0.746	7	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:3:2:	3:4:3:1:	3:4:	C[5]-4:C-3:O-2:	C[5]-3:C[5]-4:C-3:H-1:	C-3:Si-4:	C(C[5]C[5]2H)(CCH)(OSi)	C[5](C[5]C[5]C[6])(C[5]C[5]CC)(CCO)(H)	O(CC[5]C)(SiC3)	C(C[5]C[5]2H)(CCH)(OSi)	C[5](C[5]C[5]C[6])(C[5]C[5]CC)(CCO)(H){2|C<4>,2|H<1>}	O(CC[5]C)(SiC3)	110.0070	0.000	1	110.0070	0.000	1	110.0070	0.000	1	110.0070	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:3:2:	4:3:3:1:	3:4:	C[5]-4:C-3:O-2:	C[5]-4:C[5]-3:C-3:H-1:	C-3:Si-4:	C(C[5]C[5]2H)(CCH)(OSi)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCO)(H)	O(CC[5]C)(SiC3)	C(C[5]C[5]2H)(CCH)(OSi)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCO)(H){2|H<1>}	O(CC[5]C)(SiC3)	109.5745	0.156	2	109.5745	0.024	2	109.5745	0.024	2	109.5745	0.024	2	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:3:2:	4:4:3:1:	3:1:	C[5]-4:C-3:O-2:	C[5,5]-4:C[5]-4:C-3:H-1:	C-3:H-1:	C(C[5]C[5,5]C[5]H)(CCH)(OH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCO)(H)	O(CC[5]C)(H)	C(C[5]C[5,5]C[5]H)(CCH)(OH)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCO)(H){1|H<1>,1|O<1>,2|C<4>,5|C<3>}	O(CC[5]C)(H)	114.1770	0.000	1	114.1770	0.000	1	114.1770	0.000	1	114.1770	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163
930	474	893	0:SP2_SP2_SP3	C	C[5]	O	4:3:2:	4:4:3:1:	3:3:	C[5]-4:C-3:O-2:	C[5]-4:C[5]-4:C-3:H-1:	C-3:C-3:	C(C[5]C[5]2H)(CCH)(OC)	C[5](C[5]C[5]HH)2(CCO)(H)	O(CC[5]C)(CCO)	C(C[5]C[5]2H)(CCH)(OC)	C[5](C[5]C[5]HH)2(CCO)(H){4|H<1>}	O(CC[5]C)(CCO)	114.2270	0.000	1	114.2270	0.000	1	114.2270	0.000	1	114.2270	0.000	1	111.0920	2.528	2448	111.1864	2.702	3163