893	490	882	0:SP3_SP3_SP3	O	C	P[4]	3:4:	2:4:1:1:	3:3:2:	P[4]-3:C-4:	O-2:C-4:H-1:H-1:	N[4]-3:N[4]-3:O-2:	O(P[4]N[4]2)(CCHH)	C(OP[4])(CC3)(H)2	P[4](N[4]P[4,5]C)2(OC)	O(P[4]N[4]2)(CCHH)	C(OP[4])(CC3)(H)2	P[4](N[4]P[4,5]C)2(OC){3|O<2>}	126.0770	0.000	1	126.0770	0.000	1	122.2050	29.985	2	122.2050	29.985	2	122.2050	29.985	2	122.2050	29.985	2
893	490	882	0:SP3_SP3_SP3	O	C	P[4]	3:4:	2:4:1:1:	3:3:2:	P[4]-3:C-4:	O-2:C-4:H-1:H-1:	N[4]-3:N[4]-3:O-2:	O(P[4]N[4]2)(CCHH)	C(OP[4])(CF3)(H)2	P[4](N[4]P[4]C)2(OC)	O(P[4]N[4]2)(CCHH)	C(OP[4])(CF3)(H)2	P[4](N[4]P[4]C)2(OC){2|N<3>}	118.3330	0.000	1	118.3330	0.000	1	122.2050	29.985	2	122.2050	29.985	2	122.2050	29.985	2	122.2050	29.985	2
893	490	887	0:SP3_SP3_SP3	O	C	S	4:3:	2:1:1:1:	2:2:1:	C-4:S-3:	O-2:H-1:H-1:H-1:	O-2:O-2:O-1:	O(CH3)(SOO)	C(OS)(H)3	S(OC)2(O)	O(CH3)(SOO)	C(OS)(H)3	S(OC)2(O)	116.9435	1.223	2	116.9435	1.495	2	116.9435	1.495	2	116.9435	1.495	2	117.7422	2.896	9	117.7422	2.896	9
893	490	887	0:SP3_SP3_SP3	O	C	S	4:3:	3:2:1:1:	2:2:1:	C-4:S-3:	C[6a]-3:O-2:H-1:H-1:	O-2:O-2:S-1:	O(CC[6a]HH)(SOS)	C(C[6a]C[6a]2)(OS)(H)2	S(OC)2(S)	O(CC[6a]HH)(SOS)	C(C[6a]C[6a]2)(OS)(H)2	S(OC)2(S)	119.5050	0.409	2	119.5050	0.167	2	119.5050	0.167	2	119.5050	0.167	2	117.7422	2.896	9	117.7422	2.896	9
893	490	887	0:SP3_SP3_SP3	O	C	S	4:3:	4:2:1:1:	2:2:1:	C-4:S-3:	C-4:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CCHH)(SOO)	C(CC[6]CH)(OS)(H)2	S(OC[6])(OC)(O)	O(CCHH)(SOO)	C(CC[6]CH)(OS)(H)2	S(OC[6])(OC)(O)	116.9545	2.594	2	116.9545	6.731	2	116.9545	6.731	2	116.9545	6.731	2	117.7422	2.896	9	117.7422	2.896	9
893	490	887	0:SP3_SP3_SP3	O	C	S	4:3:	4:3:2:1:	3:2:1:	C-4:S-3:	C[6,6]-4:C[6a]-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6,6]C[6a]H)(SC[6a]O)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(OS)(H)	S(C[6a]C[6a]2)(OC)(O)	O(CC[6,6]C[6a]H)(SC[6a]O)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(OS)(H)	S(C[6a]C[6a]2)(OC)(O)	116.2730	0.000	1	116.2730	0.000	1	116.2730	0.000	1	116.2730	0.000	1	117.7422	2.896	9	117.7422	2.896	9
893	490	887	0:SP3_SP3_SP3	O	C	S	4:3:	4:4:2:1:	2:2:1:	C-4:S-3:	C-4:C-4:O-2:H-1:	O-2:O-2:O-1:	O(CCCH)(SOO)	C(CCHN)(CH3)(OS)(H)	S(OC)2(O)	O(CCCH)(SOO)	C(CCHN)(CH3)(OS)(H)	S(OC)2(O)	118.3005	1.807	2	118.3005	3.264	2	118.3005	3.264	2	118.3005	3.264	2	117.7422	2.896	9	117.7422	2.896	9
893	490	892	0:SP3_SP3_SP3	O	C	N	4:4:	2:1:1:1:	4:4:2:1:	N-4:C-4:	O-2:H-1:H-1:H-1:	B-4:C-4:O-2:H-1:	O(NBCH)(CH3)	C(ON)(H)3	N(BCHH)(CCHH)(OC)(H)	O(NBCH)(CH3)	C(ON)(H)3	N(BCHH)(CCHH)(OC)(H)	112.6220	0.000	1	112.6220	0.000	1	112.6220	0.000	1	112.6220	0.000	1	110.4824	1.069	11	110.4824	1.069	11
893	490	892	0:SP3_SP3_SP3	O	C	N	4:4:	3:2:1:1:	2:1:1:1:	C-4:N-4:	C[6a]-3:O-2:H-1:H-1:	O-2:H-1:H-1:H-1:	O(CC[6a]HH)(NH3)	C(C[6a]C[6a]2)(ON)(H)2	N(OC)(H)3	O(CC[6a]HH)(NH3)	C(C[6a]C[6a]2)(ON)(H)2	N(OC)(H)3	109.7840	0.000	1	109.7840	0.000	1	109.7840	0.000	1	109.7840	0.000	1	110.4824	1.069	11	110.4824	1.069	11
893	490	892	0:SP3_SP3_SP3	O	C	N	4:4:	3:2:1:1:	4:4:2:1:	C-4:N-4:	C[6a]-3:O-2:H-1:H-1:	B-4:C-4:O-2:H-1:	O(CC[6a]HH)(NBCH)	C(C[6a]C[6a]2)(ON)(H)2	N(BCHH)(CCHH)(OC)(H)	O(CC[6a]HH)(NBCH)	C(C[6a]C[6a]2)(ON)(H)2	N(BCHH)(CCHH)(OC)(H)	109.9250	0.376	2	109.9250	0.142	2	109.9250	0.142	2	109.5510	0.490	3	110.4824	1.069	11	110.4824	1.069	11
893	490	892	0:SP3_SP3_SP3	O	C	N	4:4:	3:2:1:1:	4:4:2:1:	C-4:N-4:	C[6a]-3:O-2:H-1:H-1:	C-4:B-4:O-2:H-1:	O(CC[6a]HH)(NBCH)	C(C[6a]C[6a]2)(ON)(H)2	N(CC[6]HH)(BCHH)(OC)(H)	O(CC[6a]HH)(NBCH)	C(C[6a]C[6a]2)(ON)(H)2	N(CC[6]HH)(BCHH)(OC)(H)	108.8030	0.000	1	108.8030	0.000	1	108.8030	0.000	1	109.5510	0.490	3	110.4824	1.069	11	110.4824	1.069	11
893	490	892	0:SP3_SP3_SP3	O	C	N	4:4:	4:2:1:1:	4:2:1:1:	C-4:N-4:	C-4:O-2:H-1:H-1:	C-4:O-2:H-1:H-1:	O(CCHH)(NCHH)	C(CCHH)(ON)(H)2	N(CCHH)(OC)(H)2	O(CCHH)(NCHH)	C(CCHH)(ON)(H)2	N(CCHH)(OC)(H)2	110.7078	0.589	6	110.7078	0.347	6	110.7078	0.347	6	110.7078	0.347	6	110.4824	1.069	11	110.4824	1.069	11
893	490	893	0:SP3_SP2_SP3	O	C	O	4:2:	4:4:2:2:	3:2:	C-4:O-2:	C-4:C-4:O-2:O-2:	C-3:O-2:	O(CCCO)(OC)	C(CCHH)2(OO)2	O(CCO)(OC)	O(CCCO)(OC)	C(CCHH)2(OO)2	O(CCO)(OC)	107.4140	0.000	1	107.4140	0.000	1	107.4140	0.000	1	107.4140	0.000	1	109.2815	6.975	2	109.2815	6.975	2
893	490	893	0:SP3_SP2_SP3	O	C	O	4:2:	4:4:4:2:	3:2:	C-4:O-2:	C-4:C-4:C-4:O-2:	C-3:O-2:	O(CC3)(OC)	C(CH3)3(OO)	O(CC[3,5]N[5a])(OC)	O(CC3)(OC)	C(CH3)3(OO)	O(CC[3,5]N[5a])(OC)	111.1490	0.000	1	111.1490	0.000	1	111.1490	0.000	1	111.1490	0.000	1	109.2815	6.975	2	109.2815	6.975	2
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	3:2:1:1:	4:2:	O-2:C-4:	C[6a]-3:O-2:H-1:H-1:	C[5,6,6]-4:O-2:	O(OC[5,6,6])(CC[6a]HH)	C(C[6a]C[6a]2)(OO)(H)2	O(C[5,6,6]C[5,6,6a]2C[6,6,6a])(OC)	O(OC[5,6,6])(CC[6a]HH)	C(C[6a]C[6a]2)(OO)(H)2	O(C[5,6,6]C[5,6,6a]2C[6,6,6a])(OC)	106.4740	0.000	1	106.4740	0.000	1	106.4740	0.000	1	107.8696	1.184	18	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	3:2:1:1:	4:2:	O-2:C-4:	N-3:O-2:H-1:H-1:	C[6,6]-4:O-2:	O(OC[6,6])(CHHN)	C(NC[6a]C)(OO)(H)2	O(C[6,6]C[3x6]2O)(OC)	O(OC[6,6])(CHHN)	C(NC[6a]C)(OO)(H)2	O(C[6,6]C[3x6]2O)(OC)	107.1176	0.880	7	107.1176	0.775	7	107.1176	0.775	7	107.8696	1.184	18	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	3:2:1:1:	4:2:	O-2:C-4:	N-3:O-2:H-1:H-1:	C[6]-4:O-2:	O(OC[6])(CHHN)	C(NC[5a]C)(OO)(H)2	O(C[6]C[6]2O)(OC)	O(OC[6])(CHHN)	C(NC[5a]C)(OO)(H)2	O(C[6]C[6]2O)(OC)	107.4905	0.633	2	107.4905	0.401	2	108.5356	0.571	10	107.8696	1.184	18	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	3:2:1:1:	4:2:	O-2:C-4:	N-3:O-2:H-1:H-1:	C[6]-4:O-2:	O(OC[6])(CHHN)	C(NC[6a]C)(OO)(H)2	O(C[6]C[6]2O)(OC)	O(OC[6])(CHHN)	C(NC[6a]C)(OO)(H)2	O(C[6]C[6]2O)(OC)	108.7969	0.535	8	108.7969	0.287	8	108.5356	0.571	10	107.8696	1.184	18	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	3:4:2:1:	4:2:	O-2:C-4:	N-3:C-4:O-2:H-1:	C[6]-4:O-2:	O(OC[6])(CCHN)	C(NC[6a]H)(CHNO)(OO)(H)	O(C[6]C[6]2O)(OC)	O(OC[6])(CCHN)	C(NC[6a]H)(CHNO)(OO)(H)	O(C[6]C[6]2O)(OC)	105.9755	0.425	4	105.9755	0.181	4	105.9755	0.181	4	105.9755	0.181	4	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	3:4:2:2:	4:2:	O-2:C-4:	C[6a]-3:C-4:O-2:O-2:	C[5,5,6]-4:O-2:	O(OC[5,5,6])(CC[6a]CO)	C(C[6a]C[6a]2)(CH3)(OH)(OO)	O(C[5,5,6]C[3x5,6]C[5,6]N[5])(OC)	O(OC[5,5,6])(CC[6a]CO)	C(C[6a]C[6a]2)(CH3)(OH)(OO)	O(C[5,5,6]C[3x5,6]C[5,6]N[5])(OC)	109.9910	0.000	1	109.9910	0.000	1	109.9910	0.000	1	109.9910	0.000	1	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	4:4:2:2:	4:2:	O-2:C-4:	C-4:C-4:O-2:O-2:	C[6]-4:O-2:	O(OC[6])(CCCO)	C(CCHH)2(OO)2	O(C[6]C[6]2O)(OC)	O(OC[6])(CCCO)	C(CCHH)2(OO)2	O(C[6]C[6]2O)(OC)	110.2770	0.000	1	110.2770	0.000	1	110.2770	0.000	1	110.2770	0.000	1	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	4:4:4:2:	4:2:	O-2:C-4:	C-4:C-4:C-4:O-2:	C[5,6,6]-4:O-2:	O(OC[5,6,6])(CC3)	C(CH3)3(OO)	O(C[5,6,6]C[3,5,6,6]C[5,6,6]2)(OC)	O(OC[5,6,6])(CC3)	C(CH3)3(OO)	O(C[5,6,6]C[3,5,6,6]C[5,6,6]2)(OC)	106.6750	0.000	1	106.6750	0.000	1	107.1618	1.538	12	107.0659	0.974	37	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	4:4:4:2:	4:2:	O-2:C-4:	C-4:C-4:C-4:O-2:	C[5,6,6]-4:O-2:	O(OC[5,6,6])(CC3)	C(CH3)3(OO)	O(C[5,6,6]C[3,5,6,6]C[5,6,6a]2)(OC)	O(OC[5,6,6])(CC3)	C(CH3)3(OO)	O(C[5,6,6]C[3,5,6,6]C[5,6,6a]2)(OC)	107.7195	1.334	2	107.7195	1.780	2	107.1618	1.538	12	107.0659	0.974	37	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	4:4:4:2:	4:2:	O-2:C-4:	C-4:C-4:C-4:O-2:	C[5,6,6]-4:O-2:	O(OC[5,6,6])(CC3)	C(CH3)3(OO)	O(C[5,6,6]C[5,6,6]3)(OC)	O(OC[5,6,6])(CC3)	C(CH3)3(OO)	O(C[5,6,6]C[5,6,6]3)(OC)	104.5960	0.000	1	104.5960	0.000	1	107.1618	1.538	12	107.0659	0.974	37	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	4:4:4:2:	4:2:	O-2:C-4:	C-4:C-4:C-4:O-2:	C[5,6,6]-4:O-2:	O(OC[5,6,6])(CC3)	C(CH3)3(OO)	O(C[5,6,6]C[5,6,6a]2C[3x6])(OC)	O(OC[5,6,6])(CC3)	C(CH3)3(OO)	O(C[5,6,6]C[5,6,6a]2C[3x6])(OC)	107.2060	0.000	1	107.2060	0.000	1	107.1618	1.538	12	107.0659	0.974	37	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	4:4:4:2:	4:2:	O-2:C-4:	C-4:C-4:C-4:O-2:	C[5,6,6]-4:O-2:	O(OC[5,6,6])(CC3)	C(CH3)3(OO)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(OC)	O(OC[5,6,6])(CC3)	C(CH3)3(OO)	O(C[5,6,6]C[5,6,6a]2C[5,6,6])(OC)	107.6662	0.863	5	107.6662	0.745	5	107.1618	1.538	12	107.0659	0.974	37	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	4:4:4:2:	4:2:	O-2:C-4:	C-4:C-4:C-4:O-2:	C[5,6,6]-4:O-2:	O(OC[5,6,6])(CC3)	C(CH3)3(OO)	O(C[5,6,6]C[5,6,6a]2C[5a,6,6])(OC)	O(OC[5,6,6])(CC3)	C(CH3)3(OO)	O(C[5,6,6]C[5,6,6a]2C[5a,6,6])(OC)	106.8475	1.801	2	106.8475	3.244	2	107.1618	1.538	12	107.0659	0.974	37	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	4:4:4:2:	4:2:	O-2:C-4:	C-4:C-4:C-4:O-2:	C[5,6]-4:O-2:	O(OC[5,6])(CC3)	C(CH3)3(OO)	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	O(OC[5,6])(CC3)	C(CH3)3(OO)	O(C[5,6]C[5,6,6a]C[5,6a]C[5,6])(OC)	106.9147	1.058	8	106.9147	1.119	8	106.9635	0.952	10	107.0659	0.974	37	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	4:4:4:2:	4:2:	O-2:C-4:	C-4:C-4:C-4:O-2:	C[5,6]-4:O-2:	O(OC[5,6])(CC3)	C(CH3)3(OO)	O(C[5,6]C[5,6,6a]C[5,6a]C[6,6])(OC)	O(OC[5,6])(CC3)	C(CH3)3(OO)	O(C[5,6]C[5,6,6a]C[5,6a]C[6,6])(OC)	107.1585	0.795	2	107.1585	0.633	2	106.9635	0.952	10	107.0659	0.974	37	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	4:4:4:2:	4:2:	O-2:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:	O(OC[5])(CC3)	C(CH3)3(OO)	O(C[5]C[3]C[5]N[5])(OC)	O(OC[5])(CC3)	C(CH3)3(OO)	O(C[5]C[3]C[5]N[5])(OC)	106.9030	0.000	1	106.9030	0.000	1	106.9508	0.538	14	107.0659	0.974	37	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	4:4:4:2:	4:2:	O-2:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:	O(OC[5])(CC3)	C(CH3)3(OO)	O(C[5]C[5,6a]2C)(OC)	O(OC[5])(CC3)	C(CH3)3(OO)	O(C[5]C[5,6a]2C)(OC)	107.8490	0.000	1	107.8490	0.000	1	106.9508	0.538	14	107.0659	0.974	37	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	4:4:4:2:	4:2:	O-2:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:	O(OC[5])(CC3)	C(CH3)3(OO)	O(C[5]C[5,6a]C[5]C)(OC)	O(OC[5])(CC3)	C(CH3)3(OO)	O(C[5]C[5,6a]C[5]C)(OC)	106.6769	0.598	10	106.6769	0.357	10	106.9508	0.538	14	107.0659	0.974	37	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	4:4:4:2:	4:2:	O-2:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:	O(OC[5])(CC3)	C(CH3)3(OO)	O(C[5]C[5,6a]C[6a]C[5])(OC)	O(OC[5])(CC3)	C(CH3)3(OO)	O(C[5]C[5,6a]C[6a]C[5])(OC)	108.3590	0.000	1	108.3590	0.000	1	106.9508	0.538	14	107.0659	0.974	37	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	4:4:4:2:	4:2:	O-2:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:	O(OC[5])(CC3)	C(CH3)3(OO)	O(C[5]C[5,6a]N[5]C)(OC)	O(OC[5])(CC3)	C(CH3)3(OO)	O(C[5]C[5,6a]N[5]C)(OC)	107.4310	0.000	1	107.4310	0.000	1	106.9508	0.538	14	107.0659	0.974	37	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	2:4:	4:4:4:2:	4:2:	O-2:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:	O(OC[6])(CC3)	C(CH3)3(OO)	O(C[6]C[6]2C)(OC)	O(OC[6])(CC3)	C(CH3)3(OO)	O(C[6]C[6]2C)(OC)	108.5510	0.000	1	108.5510	0.000	1	108.5510	0.000	1	107.0659	0.974	37	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	2:1:1:1:	4:2:	C-4:O-2:	O-2:H-1:H-1:H-1:	C-4:O-2:	O(CH3)(OC)	C(OO)(H)3	O(CH3)(OC)	O(CH3)(OC)	C(OO)(H)3	O(CH3)(OC)	120.2482	21.950	4	120.2482	481.800	4	120.2482	481.800	4	120.2482	481.800	4	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	3:2:1:1:	4:2:	C-4:O-2:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:	O(CC[6a]HH)(OC)	C(C[6a]C[6a]2)(OO)(H)2	O(CC[6a]CC)(OC)	O(CC[6a]HH)(OC)	C(C[6a]C[6a]2)(OO)(H)2	O(CC[6a]CC)(OC)	104.2510	0.000	1	104.2510	0.000	1	104.2510	0.000	1	107.6618	12.681	5	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	3:2:1:1:	4:2:	C-4:O-2:	N-3:O-2:H-1:H-1:	C-4:O-2:	O(CHHN)(OC)	C(NC[6a]C)(OO)(H)2	O(CCCO)(OC)	O(CHHN)(OC)	C(NC[6a]C)(OO)(H)2	O(CCCO)(OC)	108.5145	3.473	4	108.5145	12.061	4	108.5145	12.061	4	107.6618	12.681	5	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	3:2:2:1:	2:1:	C-4:O-2:	C[6a]-3:O-2:O-2:H-1:	O-2:H-1:	O(CC[6a]HO)(OH)	C(C[6a]C[6a]2)(OO)2(H)	O(OC)(H)	O(CC[6a]HO)(OH)	C(C[6a]C[6a]2)(OO)2(H)	O(OC)(H)	106.7840	0.785	2	106.7840	0.616	2	106.7840	0.616	2	106.7840	0.616	2	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	3:3:2:1:	4:2:	C-4:O-2:	N[5a]-3:C-3:O-2:H-1:	C-4:O-2:	O(CN[5a]CH)(OC)	C(N[5a]C[5a,6a]C[5a,6])(CCH)(OO)(H)	O(CC3)(OC)	O(CN[5a]CH)(OC)	C(N[5a]C[5a,6a]C[5a,6])(CCH)(OO)(H)	O(CC3)(OC)	106.2270	0.000	1	106.2270	0.000	1	106.2270	0.000	1	106.2270	0.000	1	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	3:3:3:2:	4:2:	C-4:O-2:	C[6a]-3:C[6a]-3:C-3:O-2:	C-4:O-2:	O(CC[6a]2C)(OC)	C(C[6a]C[6a]2)2(COO)(OO)	O(CC[6a]2C)(OC)	O(CC[6a]2C)(OC)	C(C[6a]C[6a]2)2(COO)(OO)	O(CC[6a]2C)(OC)	104.7420	0.000	1	104.7420	0.000	1	104.7420	0.000	1	106.7710	8.234	2	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	3:3:3:2:	4:2:	C-4:O-2:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	C-4:O-2:	O(CC[6a]3)(OC)	C(C[6a]C[6a]2)3(OO)	O(CC[6a]3)(OC)	O(CC[6a]3)(OC)	C(C[6a]C[6a]2)3(OO)	O(CC[6a]3)(OC)	108.8000	0.000	1	108.8000	0.000	1	108.8000	0.000	1	106.7710	8.234	2	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	3:4:2:1:	2:1:	C-4:O-2:	C[6a]-3:C-4:O-2:H-1:	O-2:H-1:	O(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CHHS)(OO)(H)	O(OC)(H)	O(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CHHS)(OO)(H)	O(OC)(H)	108.1910	0.000	1	108.1910	0.000	1	108.1910	0.000	1	108.1910	0.000	1	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	3:4:2:1:	4:2:	C-4:O-2:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:	O(CC[6a]CH)(OC)	C(C[6a]C[6a]2)(CCHH)(OO)(H)	O(CC3)(OC)	O(CC[6a]CH)(OC)	C(C[6a]C[6a]2)(CCHH)(OO)(H)	O(CC3)(OC)	104.2820	0.409	2	104.2820	0.167	2	104.2820	0.167	2	104.2820	0.167	2	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	3:4:4:2:	4:2:	C-4:O-2:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:	O(CC[6a]CC)(OC)	C(C[6a]C[6a]2)(CH3)2(OO)	O(CC[6a]CC)(OC)	O(CC[6a]CC)(OC)	C(C[6a]C[6a]2)(CH3)2(OO)	O(CC[6a]CC)(OC)	105.5810	0.614	2	105.5810	0.377	2	106.1610	1.198	3	106.2515	0.831	4	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	3:4:4:2:	4:2:	C-4:O-2:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:	O(CC[6a]CC)(OC)	C(C[6a]C[6a]2)(CH3)2(OO)	O(CC[6a]HH)(OC)	O(CC[6a]CC)(OC)	C(C[6a]C[6a]2)(CH3)2(OO)	O(CC[6a]HH)(OC)	107.3210	0.000	1	107.3210	0.000	1	106.1610	1.198	3	106.2515	0.831	4	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	3:4:4:2:	4:2:	C-4:O-2:	C[6a]-3:C-4:C-4:O-2:	C[5]-4:O-2:	O(CC[6a]CC)(OC[5])	C(C[6a]C[6a]2)(CH3)2(OO)	O(C[5]C[5,6a]C[5]N)(OC)	O(CC[6a]CC)(OC[5])	C(C[6a]C[6a]2)(CH3)2(OO)	O(C[5]C[5,6a]C[5]N)(OC)	106.5230	0.000	1	106.5230	0.000	1	106.5230	0.000	1	106.2515	0.831	4	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:2:1:1:	2:1:	C-4:O-2:	C-4:O-2:H-1:H-1:	O-2:H-1:	O(CCHH)(OH)	C(CCHH)(OO)(H)2	O(OC)(H)	O(CCHH)(OH)	C(CCHH)(OO)(H)2	O(OC)(H)	106.4473	0.565	3	106.4473	0.319	3	106.4473	0.319	3	106.4767	0.216	4	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:2:1:1:	2:1:	C-4:O-2:	C[5]-4:O-2:H-1:H-1:	O-2:H-1:	O(CC[5]HH)(OH)	C(C[5]C[6a]C[5]N[5])(OO)(H)2	O(OC)(H)	O(CC[5]HH)(OH)	C(C[5]C[6a]C[5]N[5])(OO)(H)2	O(OC)(H)	106.5650	0.000	1	106.5650	0.000	1	106.5650	0.000	1	106.4767	0.216	4	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:2:1:1:	4:2:	C-4:O-2:	C-4:O-2:H-1:H-1:	C-4:O-2:	O(CCHH)(OC)	C(CCHH)(OO)(H)2	O(CCCO)(OC)	O(CCHH)(OC)	C(CCHH)(OO)(H)2	O(CCCO)(OC)	105.5470	0.000	1	105.5470	0.000	1	108.4873	14.490	3	107.0196	11.616	5	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:2:1:1:	4:2:	C-4:O-2:	C-4:O-2:H-1:H-1:	C-4:O-2:	O(CCHH)(OC)	C(CH3)(OO)(H)2	O(CCHH)(OC)	O(CCHH)(OC)	C(CH3)(OO)(H)2	O(CCHH)(OC)	109.9575	4.002	2	109.9575	16.012	2	108.4873	14.490	3	107.0196	11.616	5	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:2:1:1:	4:2:	C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:	O(CC[5]HH)(OC)	C(C[5]C[5,6a]C[5]O)(OO)(H)2	O(CC3)(OC)	O(CC[5]HH)(OC)	C(C[5]C[5,6a]C[5]O)(OO)(H)2	O(CC3)(OC)	104.0040	0.000	1	104.0040	0.000	1	104.8180	1.325	2	107.0196	11.616	5	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:2:1:1:	4:2:	C-4:O-2:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:	O(CC[5]HH)(OC)	C(C[5]C[5]2H)(OO)(H)2	O(CCCH)(OC)	O(CC[5]HH)(OC)	C(C[5]C[5]2H)(OO)(H)2	O(CCCH)(OC)	105.6320	0.000	1	105.6320	0.000	1	104.8180	1.325	2	107.0196	11.616	5	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:2:2:1:	4:2:	C-4:O-2:	C[5]-4:O-2:O-2:H-1:	C-4:O-2:	O(CC[5]HO)(OC)	C(C[5]C[5,6,6]C[5]H)(OC)(OO)(H)	O(CC[6]HO)(OC)	O(CC[5]HO)(OC)	C(C[5]C[5,6,6]C[5]H)(OC)(OO)(H)	O(CC[6]HO)(OC)	109.7190	0.000	1	109.7190	0.000	1	109.7190	0.000	1	107.0445	14.306	2	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:2:2:1:	4:2:	C-4:O-2:	C[6]-4:O-2:O-2:H-1:	C-4:O-2:	O(CC[6]HO)(OC)	C(C[6]C[5,6,6]O[6]H)(OH)(OO)(H)	O(CC[5]HO)(OC)	O(CC[6]HO)(OC)	C(C[6]C[5,6,6]O[6]H)(OH)(OO)(H)	O(CC[5]HO)(OC)	104.3700	0.000	1	104.3700	0.000	1	104.3700	0.000	1	107.0445	14.306	2	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:3:2:1:	2:1:	C-4:O-2:	C-4:C-3:O-2:H-1:	O-2:H-1:	O(CCCH)(OH)	C(CC[5]HH)(CCC)(OO)(H)	O(OC)(H)	O(CCCH)(OH)	C(CC[5]HH)(CCC)(OO)(H)	O(OC)(H)	107.6420	0.000	1	107.6420	0.000	1	107.6420	0.000	1	107.6420	0.000	1	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:3:2:1:	4:2:	C-4:O-2:	C-4:C-3:O-2:H-1:	C-4:O-2:	O(CCCH)(OC)	C(CC[5]HH)(CCC)(OO)(H)	O(CC[5]HH)(OC)	O(CCCH)(OC)	C(CC[5]HH)(CCC)(OO)(H)	O(CC[5]HH)(OC)	107.6480	0.000	1	107.6480	0.000	1	107.6480	0.000	1	107.4120	0.111	2	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:3:2:1:	4:2:	C-4:O-2:	C[5]-4:C[6a]-3:O-2:H-1:	C-4:O-2:	O(CC[6a]C[5]H)(OC)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(OO)(H)	O(CC3)(OC)	O(CC[6a]C[5]H)(OC)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(OO)(H)	O(CC3)(OC)	107.1760	0.000	1	107.1760	0.000	1	107.1760	0.000	1	107.4120	0.111	2	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:3:3:2:	4:2:	C-4:O-2:	C-4:C-3:C-3:O-2:	C-4:O-2:	O(CC3)(OC)	C(CC[6a]HH)(CCO)2(OO)	O(CC3)(OC)	O(CC3)(OC)	C(CC[6a]HH)(CCO)2(OO)	O(CC3)(OC)	105.2110	0.000	1	105.2110	0.000	1	105.2110	0.000	1	105.2110	0.000	1	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:2:1:	2:1:	C-4:O-2:	C[6]-4:C[5]-4:O-2:H-1:	O-2:H-1:	O(CC[5]C[6]H)(OH)	C(C[6]C[3,6]C[5,6]H)(C[5]C[5]2H)(OO)(H)	O(OC)(H)	O(CC[5]C[6]H)(OH)	C(C[6]C[3,6]C[5,6]H)(C[5]C[5]2H)(OO)(H)	O(OC)(H)	108.2300	0.000	1	108.2300	0.000	1	108.2300	0.000	1	108.2300	0.000	1	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:2:2:	2:1:	C-4:O-2:	C-4:C-4:N-2:O-2:	O-2:H-1:	O(CCCN)(OH)	C(CH3)2(NN)(OO)	O(OC)(H)	O(CCCN)(OH)	C(CH3)2(NN)(OO)	O(OC)(H)	108.3700	0.000	1	108.3700	0.000	1	108.3700	0.000	1	109.2968	0.406	4	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:2:2:	2:1:	C-4:O-2:	C-4:C-4:O-2:O-2:	O-2:H-1:	O(CCCO)(OH)	C(CCHH)2(OO)2	O(OC)(H)	O(CCCO)(OH)	C(CCHH)2(OO)2	O(OC)(H)	109.4790	0.000	1	109.4790	0.000	1	109.6057	0.037	3	109.2968	0.406	4	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:2:2:	2:1:	C-4:O-2:	C-4:C-4:O-2:O-2:	O-2:H-1:	O(CCCO)(OH)	C(CH3)2(OO)2	O(OC)(H)	O(CCCO)(OH)	C(CH3)2(OO)2	O(OC)(H)	109.6690	0.222	2	109.6690	0.049	2	109.6057	0.037	3	109.2968	0.406	4	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:2:2:	4:2:	C-4:O-2:	C-4:C-4:C-2:O-2:	C-4:O-2:	O(CC3)(OC)	C(CH3)2(CN)(OO)	O(CC3)(OC)	O(CC3)(OC)	C(CH3)2(CN)(OO)	O(CC3)(OC)	114.4520	0.000	1	114.4520	0.000	1	114.4520	0.000	1	108.0788	1.754	62	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:2:2:	4:2:	C-4:O-2:	C-4:C-4:O-2:O-2:	C-4:O-2:	O(CCCO)(OC)	C(CCHH)2(OO)2	O(CCCO)(OC)	O(CCCO)(OC)	C(CCHH)2(OO)2	O(CCCO)(OC)	107.8611	0.512	16	107.8611	0.262	16	107.9104	1.124	55	108.0788	1.754	62	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:2:2:	4:2:	C-4:O-2:	C-4:C-4:O-2:O-2:	C-4:O-2:	O(CCCO)(OC)	C(CCHH)2(OO)2	O(CCHH)(OC)	O(CCCO)(OC)	C(CCHH)2(OO)2	O(CCHH)(OC)	108.6850	0.000	1	108.6850	0.000	1	107.9104	1.124	55	108.0788	1.754	62	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:2:2:	4:2:	C-4:O-2:	C-4:C-4:O-2:O-2:	C-4:O-2:	O(CCCO)(OC)	C(CCHH)2(OO)2	O(CHHN)(OC)	O(CCCO)(OC)	C(CCHH)2(OO)2	O(CHHN)(OC)	110.8170	2.072	4	110.8170	4.292	4	107.9104	1.124	55	108.0788	1.754	62	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:2:2:	4:2:	C-4:O-2:	C-4:C-4:O-2:O-2:	C-4:O-2:	O(CCCO)(OC)	C(CH3)2(OO)2	O(CCCO)(OC)	O(CCCO)(OC)	C(CH3)2(OO)2	O(CCCO)(OC)	107.5689	0.408	34	107.5689	0.166	34	107.9104	1.124	55	108.0788	1.754	62	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:2:2:	4:2:	C-4:O-2:	C-4:C-4:O-2:O-2:	Si-4:O-2:	O(CCCO)(OSi)	C(CCHH)2(OO)2	O(SiC3)(OC)	O(CCCO)(OSi)	C(CCHH)2(OO)2	O(SiC3)(OC)	108.5600	0.735	6	108.5600	0.540	6	108.5600	0.540	6	108.0788	1.754	62	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:4:2:	2:1:	C-4:O-2:	C[6]-4:C-4:C-4:O-2:	O-2:H-1:	O(CC[6]CC)(OH)	C(C[6]C[6]O[6]H)(CH3)2(OO)	O(OC)(H)	O(CC[6]CC)(OH)	C(C[6]C[6]O[6]H)(CH3)2(OO)	O(OC)(H)	108.5370	0.000	1	108.5370	0.000	1	108.5370	0.000	1	108.5370	0.000	1	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:4:2:	4:2:	C-4:O-2:	C-4:C-4:C-4:O-2:	C-4:O-2:	O(CC3)(OC)	C(CC[6]HH)(CH3)2(OO)	O(CN[5a]CH)(OC)	O(CC3)(OC)	C(CC[6]HH)(CH3)2(OO)	O(CN[5a]CH)(OC)	107.5770	0.000	1	107.5770	0.000	1	108.0010	0.269	6	108.2920	0.817	7	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:4:2:	4:2:	C-4:O-2:	C-4:C-4:C-4:O-2:	C-4:O-2:	O(CC3)(OC)	C(CH3)3(OO)	O(CC3)(OC)	O(CC3)(OC)	C(CH3)3(OO)	O(CC3)(OC)	108.1410	0.000	1	108.1410	0.000	1	108.0010	0.269	6	108.2920	0.817	7	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:4:2:	4:2:	C-4:O-2:	C-4:C-4:C-4:O-2:	C-4:O-2:	O(CC3)(OC)	C(CH3)3(OO)	O(CC[5]HH)(OC)	O(CC3)(OC)	C(CH3)3(OO)	O(CC[5]HH)(OC)	108.1570	0.000	1	108.1570	0.000	1	108.0010	0.269	6	108.2920	0.817	7	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:4:2:	4:2:	C-4:O-2:	C-4:C-4:C-4:O-2:	C-4:O-2:	O(CC3)(OC)	C(CH3)3(OO)	O(CC[6a]CH)(OC)	O(CC3)(OC)	C(CH3)3(OO)	O(CC[6a]CH)(OC)	108.3700	0.690	2	108.3700	0.476	2	108.0010	0.269	6	108.2920	0.817	7	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:4:2:	4:2:	C-4:O-2:	C-4:C-4:C-4:O-2:	C-4:O-2:	O(CC3)(OC)	C(CH3)3(OO)	O(CC[6a]C[5]H)(OC)	O(CC3)(OC)	C(CH3)3(OO)	O(CC[6a]C[5]H)(OC)	107.3910	0.000	1	107.3910	0.000	1	108.0010	0.269	6	108.2920	0.817	7	107.8914	14.482	172	107.8914	14.482	172
893	490	893	0:SP3_SP3_SP3	O	C	O	4:2:	4:4:4:2:	4:2:	C-4:O-2:	C[6]-4:C-4:C-4:O-2:	C[5]-4:O-2:	O(CC[6]CC)(OC[5])	C(C[6]C[5,6]C[6]H)(CH3)2(OO)	O(C[5]C[5]2O)(OC)	O(CC[6]CC)(OC[5])	C(C[6]C[5,6]C[6]H)(CH3)2(OO)	O(C[5]C[5]2O)(OC)	110.0380	0.000	1	110.0380	0.000	1	110.0380	0.000	1	108.2920	0.817	7	107.8914	14.482	172	107.8914	14.482	172
893	490	907	0:SP3_SP3_SP3	O	C	Ge[4]	4:4:	2:4:4:4:	3:3:2:1:	Ge[4]-4:C-4:	O-2:C-4:C-4:C-4:	N[4]-3:N[4]-3:O-2:Se-1:	O(Ge[4]N[4]2Se)(CC3)	C(OGe[4])(CH3)3	Ge[4](N[4]C[6a]P[4])(N[4]P[4]C)(OC)(Se)	O(Ge[4]N[4]2Se)(CC3)	C(OGe[4])(CH3)3	Ge[4](N[4]C[6a]P[4])(N[4]P[4]C)(OC)(Se){4|C<3>}	132.0850	0.000	1	132.0850	0.000	1	132.0850	0.000	1	132.0850	0.000	1	132.0850	0.000	1	132.0850	0.000	1
893	490	908	0:SP2_SP2_SP3	O	C	Se	3:4:	2:1:1:1:	3:2:1:	Se-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(SeC[6a]O)(CH3)	C(OSe)(H)3	Se(C[6a]C[6a]2)(OC)(O)	O(SeC[6a]O)(CH3)	C(OSe)(H)3	Se(C[6a]C[6a]2)(OC)(O)	116.5290	0.000	1	116.5290	0.000	1	116.5290	0.000	1	116.5290	0.000	1	116.5290	0.000	1	116.5290	0.000	1
893	490	909	0:SP2_SP2_SP3	O	C	S	2:4:	2:1:1:1:	3:2:	S-2:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:	O(SC[6a])(CH3)	C(OS)(H)3	S(C[6a]C[6a]2)(OC)	O(SC[6a])(CH3)	C(OS)(H)3	S(C[6a]C[6a]2)(OC)	115.7360	0.000	1	115.7360	0.000	1	115.7360	0.000	1	115.7360	0.000	1	115.7360	0.000	1	115.7360	0.000	1
893	490	909	0:SP3_SP2_SP3	O	C	S	4:2:	4:2:1:1:	3:2:	C-4:S-2:	C[3]-4:O-2:H-1:H-1:	C[6a]-3:O-2:	O(CC[3]HH)(SC[6a])	C(C[3]C[3]2H)(OS)(H)2	S(C[6a]C[6a]2)(OC)	O(CC[3]HH)(SC[6a])	C(C[3]C[3]2H)(OS)(H)2	S(C[6a]C[6a]2)(OC)	115.0780	0.000	1	115.0780	0.000	1	115.0780	0.000	1	115.0780	0.000	1	115.2725	0.076	2	115.2725	0.076	2
893	490	909	0:SP3_SP2_SP3	O	C	S	4:2:	4:4:2:1:	3:2:	C-4:S-2:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:O-2:	O(CC[3]2H)(SC[6a])	C(C[3]C[3]2H)2(OS)(H)	S(C[6a]C[6a]2)(OC)	O(CC[3]2H)(SC[6a])	C(C[3]C[3]2H)2(OS)(H)	S(C[6a]C[6a]2)(OC)	115.4670	0.000	1	115.4670	0.000	1	115.4670	0.000	1	115.4670	0.000	1	115.2725	0.076	2	115.2725	0.076	2
893	490	909	0:SP3_SP3_SP3	O	C	S	4:2:	3:2:1:1:	2:2:	C-4:S-2:	C[6a]-3:O-2:H-1:H-1:	O-2:S-2:	O(CC[6a]HH)(SS)	C(C[6a]C[6a]2)(OS)(H)2	S(OC)(SO)	O(CC[6a]HH)(SS)	C(C[6a]C[6a]2)(OS)(H)2	S(OC)(SO)	115.7425	1.499	4	115.7425	2.246	4	115.7425	2.246	4	115.7425	2.246	4	116.6142	5.484	5	116.6142	5.484	5
893	490	909	0:SP3_SP3_SP3	O	C	S	4:2:	4:4:4:2:	3:2:	C-4:S-2:	C-4:C-4:C-4:O-2:	N-3:O-2:	O(CC3)(SN)	C(CH3)3(OS)	S(NCN)(OC)	O(CC3)(SN)	C(CH3)3(OS)	S(NCN)(OC)	120.1010	0.000	1	120.1010	0.000	1	120.1010	0.000	1	120.1010	0.000	1	116.6142	5.484	5	116.6142	5.484	5
893	490	917	0:SP3_SP3_SP3	O	C	P[4]	4:4:	2:4:1:1:	3:3:2:1:	P[4]-4:C-4:	O-2:C-4:H-1:H-1:	N[4]-3:N[4]-3:O-2:S-1:	O(P[4]N[4]2S)(CCHH)	C(OP[4])(CC3)(H)2	P[4](N[4]P[4]C)2(OC)(S)	O(P[4]N[4]2S)(CCHH)	C(OP[4])(CC3)(H)2	P[4](N[4]P[4]C)2(OC)(S){1|O<2>,1|S<1>}	123.5791	2.261	8	123.5791	5.111	8	123.4448	3.754	14	123.2341	3.705	16	123.2341	3.705	16	123.2341	3.705	16
893	490	917	0:SP3_SP3_SP3	O	C	P[4]	4:4:	2:4:1:1:	3:3:2:1:	P[4]-4:C-4:	O-2:C-4:H-1:H-1:	N[4]-3:N[4]-3:O-2:S-1:	O(P[4]N[4]2S)(CCHH)	C(OP[4])(CHHO)(H)2	P[4](N[4]P[4]C)2(OC)(S)	O(P[4]N[4]2S)(CCHH)	C(OP[4])(CHHO)(H)2	P[4](N[4]P[4]C)2(OC)(S){1|N<3>,1|S<1>}	123.2657	1.593	6	123.2657	2.536	6	123.4448	3.754	14	123.2341	3.705	16	123.2341	3.705	16	123.2341	3.705	16
893	490	917	0:SP3_SP3_SP3	O	C	P[4]	4:4:	2:4:1:1:	3:3:2:1:	P[4]-4:C-4:	O-2:C-4:H-1:H-1:	N[4]-3:N[4]-3:O-2:Se-1:	O(P[4]N[4]2Se)(CCHH)	C(OP[4])(CHHN)(H)2	P[4](N[4]P[4]C)2(OC)(Se)	O(P[4]N[4]2Se)(CCHH)	C(OP[4])(CHHN)(H)2	P[4](N[4]P[4]C)2(OC)(Se){1|Se<1>,1|O<2>}	121.7590	1.345	2	121.7590	1.809	2	121.7590	1.809	2	123.2341	3.705	16	123.2341	3.705	16	123.2341	3.705	16
893	490	927	0:SP2_SP2_SP3	O	C	B[6a]	3:4:	2:1:1:1:	2:2:2:	B[6a]-3:C-4:	O-2:H-1:H-1:H-1:	O[6a]-2:O[6a]-2:O-2:	O(B[6a]O[6a]2)(CH3)	C(OB[6a])(H)3	B[6a](O[6a]B[6a,6a])(O[6a]B[6a])(OC)	O(B[6a]O[6a]2)(CH3)	C(OB[6a])(H)3	B[6a](O[6a]B[6a,6a])(O[6a]B[6a])(OC){4|O<2>}	119.0545	0.646	4	119.0545	0.417	4	119.5316	0.607	7	119.5316	0.607	7	119.5000	0.530	10	119.5000	0.530	10
893	490	927	0:SP2_SP2_SP3	O	C	B[6a]	3:4:	2:1:1:1:	2:2:2:	B[6a]-3:C-4:	O-2:H-1:H-1:H-1:	O[6a]-2:O[6a]-2:O-2:	O(B[6a]O[6a]2)(CH3)	C(OB[6a])(H)3	B[6a](O[6a]C[6a,6a])2(OC)	O(B[6a]O[6a]2)(CH3)	C(OB[6a])(H)3	B[6a](O[6a]C[6a,6a])2(OC){3|C<3>}	120.1677	0.366	3	120.1677	0.134	3	119.5316	0.607	7	119.5316	0.607	7	119.5000	0.530	10	119.5000	0.530	10
893	490	927	0:SP2_SP2_SP3	O	C	B[6a]	3:4:	2:1:1:1:	3:2:2:	B[6a]-3:C-4:	O-2:H-1:H-1:H-1:	C[6a,6a]-3:O[6a]-2:O-2:	O(B[6a]C[6a,6a]O[6a])(CH3)	C(OB[6a])(H)3	B[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]B[6,6a])(OC)	O(B[6a]C[6a,6a]O[6a])(CH3)	C(OB[6a])(H)3	B[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]B[6,6a])(OC){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	119.9490	0.000	1	119.9490	0.000	1	119.9490	0.000	1	119.9490	0.000	1	119.5000	0.530	10	119.5000	0.530	10
893	490	927	0:SP2_SP2_SP3	O	C	B[6a]	3:4:	2:1:1:1:	3:3:2:	B[6a]-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:N[6a]-3:O-2:	O(B[6a]C[6a]N[6a])(CH3)	C(OB[6a])(H)3	B[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(OC)	O(B[6a]C[6a]N[6a])(CH3)	C(OB[6a])(H)3	B[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(OC){1|C<3>,2|H<1>}	119.7550	0.000	1	119.7550	0.000	1	119.7550	0.000	1	119.7550	0.000	1	119.5000	0.530	10	119.5000	0.530	10
893	490	927	0:SP2_SP2_SP3	O	C	B[6a]	3:4:	2:3:1:1:	3:3:2:	B[6a]-3:C-4:	O-2:C-3:H-1:H-1:	C[6a]-3:N[6a]-3:O-2:	O(B[6a]C[6a]N[6a])(CCHH)	C(OB[6a])(COO)(H)2	B[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(OC)	O(B[6a]C[6a]N[6a])(CCHH)	C(OB[6a])(COO)(H)2	B[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(OC){1|C<3>,2|H<1>}	118.5750	0.000	1	118.5750	0.000	1	118.5750	0.000	1	118.5750	0.000	1	119.5000	0.530	10	119.5000	0.530	10
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	2:1:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	O-2:Cl-1:H-1:	O(CClH)(CH3)	C(OC)(H)3	C(OC)(Cl)(H)	O(CClH)(CH3)	C(OC)(H)3	C(OC)(Cl)(H)	115.6820	0.000	1	115.6820	0.000	1	115.6820	0.000	1	115.6820	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:D-1:D-1:D-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CD3)	C(OC)(D)3	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CD3)	C(OC)(D)3	C(C[6a]C[6a]2)(OC)(O)	115.1500	0.000	1	115.1500	0.000	1	115.1500	0.000	1	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-3:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5,6]2)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5,6]2)(OC)(O)	115.2480	0.000	1	115.2480	0.000	1	115.2480	0.000	1	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-3:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,5,6]C[4])(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,5,6]C[4])(OC)(O)	115.7249	1.050	14	115.7249	1.103	14	115.9570	0.915	23	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-3:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,5]C[4])(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,5]C[4])(OC)(O)	116.1405	0.524	2	116.1405	0.275	2	115.9570	0.915	23	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-3:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]2)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]2)(OC)(O)	116.3689	0.764	7	116.3689	0.584	7	115.9570	0.915	23	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-3:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6,6]C[5,6])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6,6]C[5,6])(OC)(O)	115.5800	0.072	2	115.5800	0.005	2	115.9938	0.832	17	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-3:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	116.0489	0.961	15	116.0489	0.923	15	115.9938	0.832	17	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[3,5,6]P[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[3,5,6]P[5])(OC)(O)	115.2150	0.000	1	115.2150	0.000	1	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[3x5]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[3x5]C[5])(OC)(O)	117.3150	0.602	2	117.3150	0.363	2	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[4,5]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[4,5]C[5])(OC)(O)	115.0810	0.000	1	115.0810	0.000	1	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]2)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]2)(OC)(O)	116.1350	0.000	1	116.1350	0.000	1	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5,6])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5,6])(OC)(O)	115.8400	1.465	2	115.8400	2.147	2	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5])(OC)(O)	115.8210	0.895	51	115.8210	0.801	51	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]N[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]N[5])(OC)(O)	115.6595	0.039	2	115.6595	0.002	2	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5a]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5a]C[5])(OC)(O)	115.6977	0.289	3	115.6977	0.083	3	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6,6]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6,6]C[5])(OC)(O)	116.9405	0.015	2	116.9405	0.000	2	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]C[5])(OC)(O)	115.6823	0.661	22	115.6823	0.437	22	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5])(OC)(O)	105.5280	14.525	2	105.5280	210.989	2	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2)(OC)(O)	115.7751	0.984	137	115.7751	0.967	137	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]N[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]N[5])(OC)(O)	115.8526	1.023	30	115.8526	1.046	30	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]O[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]O[5])(OC)(O)	115.2094	1.502	8	115.2094	2.256	8	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]P[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]P[5])(OC)(O)	116.3732	0.556	13	116.3732	0.309	13	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]S[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]S[5])(OC)(O)	115.4603	0.860	36	115.4603	0.740	36	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]Ge[5]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]Ge[5]C[5])(OC)(O)	115.7200	0.000	1	115.7200	0.000	1	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,5]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,5]C[5])(OC)(O)	115.7140	0.000	1	115.7140	0.000	1	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,5a]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,5a]C[5])(OC)(O)	116.1090	0.000	1	116.1090	0.000	1	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,6]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,6]C[5])(OC)(O)	116.0545	0.545	4	116.0545	0.297	4	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]P[4,5]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]P[4,5]C[5])(OC)(O)	116.1230	0.000	1	116.1230	0.000	1	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]Se[5]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]Se[5]C[5])(OC)(O)	115.6260	0.604	2	115.6260	0.365	2	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]Si[5]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]Si[5]C[5])(OC)(O)	115.9100	0.228	3	115.9100	0.052	3	115.7138	2.156	326	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:S-1:	O(CC[5]S)(CH3)	C(OC)(H)3	C(C[5]C[5]P[5])(OC)(S)	O(CC[5]S)(CH3)	C(OC)(H)3	C(C[5]C[5]P[5])(OC)(S)	118.6330	0.000	1	118.6330	0.000	1	118.6330	0.000	1	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5,5a]N[5a])(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5,5a]N[5a])(OC)(O)	116.3570	0.000	2	116.3570	0.000	2	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a,5a]C[5a])(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a,5a]C[5a])(OC)(O)	115.9280	0.563	2	115.9280	0.317	2	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a,6]2)(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a,6]2)(OC)(O)	116.4203	0.972	3	116.4203	0.945	3	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a,6]C[5a])(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a,6]C[5a])(OC)(O)	116.2952	0.811	12	116.2952	0.658	12	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a,6]N[5a,6])(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a,6]N[5a,6])(OC)(O)	115.1310	0.000	1	115.1310	0.000	1	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a,6]N[5a])(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a,6]N[5a])(OC)(O)	115.5243	0.284	3	115.5243	0.081	3	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	115.1140	0.000	1	115.1140	0.000	1	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a,6a]C[5a])(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a,6a]C[5a])(OC)(O)	116.0153	0.865	47	116.0153	0.749	47	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a,6a]N[5a])(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a,6a]N[5a])(OC)(O)	115.3650	0.000	1	115.3650	0.000	1	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a]2)(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a]2)(OC)(O)	115.8843	0.974	143	115.8843	0.949	143	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a]N[5a])(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a]N[5a])(OC)(O)	115.9237	0.914	174	115.9237	0.835	174	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a]O[5a])(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a]O[5a])(OC)(O)	115.8147	0.743	23	115.8147	0.553	23	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a]S[5a])(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a]S[5a])(OC)(O)	116.1169	0.761	35	116.1169	0.579	35	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]N[5,5a]C[5a])(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]N[5,5a]C[5a])(OC)(O)	115.6140	0.000	1	115.6140	0.000	1	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]N[5a,5a]C[5a])(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]N[5a,5a]C[5a])(OC)(O)	116.4300	0.956	2	116.4300	0.914	2	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]N[5a,6]C[5a])(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]N[5a,6]C[5a])(OC)(O)	116.1910	0.995	6	116.1910	0.990	6	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]N[5a,6a]C[5a])(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]N[5a,6a]C[5a])(OC)(O)	115.5594	0.570	7	115.5594	0.325	7	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]N[5a]2)(OC)(O)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]N[5a]2)(OC)(O)	115.4575	0.786	4	115.4575	0.618	4	115.9329	0.804	467	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:S-1:	O(CC[5a]S)(CH3)	C(OC)(H)3	C(C[5a]C[5a]N[5a])(OC)(S)	O(CC[5a]S)(CH3)	C(OC)(H)3	C(C[5a]C[5a]N[5a])(OC)(S)	118.2020	0.000	1	118.2020	0.000	1	118.2020	0.000	1	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-3:O-2:H-1:	O(CC[6,6]H)(CH3)	C(OC)(H)3	C(C[6,6]C[3x6]C[6,6])(OC)(H)	O(CC[6,6]H)(CH3)	C(OC)(H)3	C(C[6,6]C[3x6]C[6,6])(OC)(H)	115.6910	0.000	1	115.6910	0.000	1	115.6910	0.000	1	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-3:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]B[3x6]C[6,6])(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]B[3x6]C[6,6])(OC)(O)	115.7980	0.000	1	115.7980	0.000	1	115.6752	0.596	41	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-3:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[3x6]C[6,6])(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[3x6]C[6,6])(OC)(O)	115.7191	0.757	35	115.7191	0.572	35	115.6752	0.596	41	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-3:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5,4x6]C[6,6])(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5,4x6]C[6,6])(OC)(O)	115.9000	0.000	1	115.9000	0.000	1	115.6752	0.596	41	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-3:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5,6,6]C[3x6])(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5,6,6]C[3x6])(OC)(O)	116.4720	0.000	1	116.4720	0.000	1	115.6752	0.596	41	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-3:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[6,6]P[3x6])(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[6,6]P[3x6])(OC)(O)	114.7820	0.784	3	114.7820	0.615	3	115.6752	0.596	41	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:H-1:	O(CC[6]H)(CH3)	C(OC)(H)3	C(C[6]C[5,6]2)(OC)(H)	O(CC[6]H)(CH3)	C(OC)(H)3	C(C[6]C[5,6]2)(OC)(H)	114.2950	0.000	1	114.2950	0.000	1	114.9772	3.543	4	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:H-1:	O(CC[6]H)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6])(OC)(H)	O(CC[6]H)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6])(OC)(H)	112.7260	0.000	1	112.7260	0.000	1	114.9772	3.543	4	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:H-1:	O(CC[6]H)(CH3)	C(OC)(H)3	C(C[6]C[6]2)(OC)(H)	O(CC[6]H)(CH3)	C(OC)(H)3	C(C[6]C[6]2)(OC)(H)	116.4440	0.890	2	116.4440	0.791	2	114.9772	3.543	4	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]As[6]C[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]As[6]C[6])(OC)(O)	115.7016	1.113	11	115.7016	1.239	11	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6,6]C[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6,6]C[6])(OC)(O)	115.7915	0.788	6	115.7915	0.621	6	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6,6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6,6])(OC)(O)	115.9172	0.737	13	115.9172	0.543	13	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6])(OC)(O)	115.9965	2.037	39	115.9965	4.147	39	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]N[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]N[6])(OC)(O)	115.0780	0.000	1	115.0780	0.000	1	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5a,6]C[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5a,6]C[6])(OC)(O)	116.0440	0.000	1	116.0440	0.000	1	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]C[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]C[6])(OC)(O)	115.8987	0.915	22	115.8987	0.837	22	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]O[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]O[6])(OC)(O)	115.1660	0.000	1	115.1660	0.000	1	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[5,6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[5,6])(OC)(O)	115.7785	0.889	2	115.7785	0.790	2	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6])(OC)(O)	115.6602	0.833	10	115.6602	0.694	10	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2)(OC)(O)	115.9739	0.949	405	115.9739	0.901	405	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6])(OC)(O)	115.2467	2.274	58	115.2467	5.170	58	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]O[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]O[6])(OC)(O)	115.5793	0.950	16	115.5793	0.903	16	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]S[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]S[6])(OC)(O)	116.9295	1.334	8	116.9295	1.780	8	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[5,6]C[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[5,6]C[6])(OC)(O)	114.5070	0.000	1	114.5070	0.000	1	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[6,6]C[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[6,6]C[6])(OC)(O)	115.5255	0.578	2	115.5255	0.334	2	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[6]2)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[6]2)(OC)(O)	116.4360	0.546	2	116.4360	0.298	2	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]Si[6]C[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]Si[6]C[6])(OC)(O)	116.4490	0.000	1	116.4490	0.000	1	115.8862	1.559	599	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]B[6a]C[6a])(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]B[6a]C[6a])(OC)(O)	116.7360	0.000	1	116.7360	0.000	1	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[5,6a]2)(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[5,6a]2)(OC)(O)	116.0590	0.000	1	116.0590	0.000	1	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[5,6a]C[6,6a])(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[5,6a]C[6,6a])(OC)(O)	117.0580	0.000	1	117.0580	0.000	1	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[5,6a]C[6a])(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[5,6a]C[6a])(OC)(O)	115.8422	1.043	21	115.8422	1.088	21	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[5,6a]N[6a])(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[5,6a]N[6a])(OC)(O)	115.5768	0.581	5	115.5768	0.337	5	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[5a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[5a,6a]C[6a])(OC)(O)	116.1415	0.936	20	116.1415	0.875	20	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6,6,6a]C[6a,6a])(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6,6,6a]C[6a,6a])(OC)(O)	116.9740	0.000	1	116.9740	0.000	1	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6,6a]2)(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6,6a]2)(OC)(O)	116.0535	0.261	2	116.0535	0.068	2	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6,6a]C[6a])(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6,6a]C[6a])(OC)(O)	115.8570	1.095	21	115.8570	1.198	21	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a,6a]2)(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a,6a]2)(OC)(O)	115.7767	0.769	8	115.7767	0.591	8	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a,6a]C[5,6a])(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a,6a]C[5,6a])(OC)(O)	115.3600	0.000	1	115.3600	0.000	1	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a,6a]C[6,6a])(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a,6a]C[6,6a])(OC)(O)	115.6650	1.420	2	115.6650	2.016	2	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a,6a]C[6a])(OC)(O)	115.9669	0.817	42	115.9669	0.668	42	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(OC)(O)	115.8071	0.996	1411	115.8071	0.992	1411	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]N[6a])(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]N[6a])(OC)(O)	115.6078	0.942	114	115.6078	0.887	114	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]O[6a])(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]O[6a])(OC)(O)	116.5420	0.508	2	116.5420	0.258	2	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]S[6a])(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]S[6a])(OC)(O)	116.0952	0.714	4	116.0952	0.509	4	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]N[5a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]N[5a,6a]C[6a])(OC)(O)	115.8330	0.000	1	115.8330	0.000	1	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]N[6,6a]C[6a])(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]N[6,6a]C[6a])(OC)(O)	114.4480	0.000	1	114.4480	0.000	1	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]N[6a]2)(OC)(O)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]N[6a]2)(OC)(O)	116.0095	0.166	2	116.0095	0.028	2	115.8048	0.972	1661	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[3]-3:O-2:O-1:	O(CN[3]O)(CH3)	C(OC)(H)3	C(N[3]C[3]2)(OC)(O)	O(CN[3]O)(CH3)	C(OC)(H)3	C(N[3]C[3]2)(OC)(O)	114.7500	0.000	1	114.7500	0.000	1	114.7500	0.000	1	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:H-1:	O(CN[5]H)(CH3)	C(OC)(H)3	C(N[5]C[5,6a]C[5])(OC)(H)	O(CN[5]H)(CH3)	C(OC)(H)3	C(N[5]C[5,6a]C[5])(OC)(H)	111.8785	1.504	2	111.8785	2.262	2	111.8785	2.262	2	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[3,5,6]C[5,6a])(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[3,5,6]C[5,6a])(OC)(O)	114.7890	0.000	1	114.7890	0.000	1	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[3x5,6]C[5,6a])(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[3x5,6]C[5,6a])(OC)(O)	114.4305	0.484	2	114.4305	0.235	2	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,3x6]C[5,6a])(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,3x6]C[5,6a])(OC)(O)	115.4860	0.000	1	115.4860	0.000	1	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,4x6]C[5,6a])(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,4x6]C[5,6a])(OC)(O)	115.0290	0.000	1	115.0290	0.000	1	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,5,3x6]C[5,6a])(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,5,3x6]C[5,6a])(OC)(O)	114.4210	0.000	1	114.4210	0.000	1	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,5,6,6]C[5,6a])(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,5,6,6]C[5,6a])(OC)(O)	114.3730	0.000	1	114.3730	0.000	1	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	114.1105	0.453	4	114.1105	0.206	4	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,5]C[5])(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,5]C[5])(OC)(O)	115.7750	1.000	2	115.7750	1.000	2	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,6]C[5])(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,6]C[5])(OC)(O)	115.5330	0.668	2	115.5330	0.446	2	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,6]S[5])(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,6]S[5])(OC)(O)	116.2855	0.026	2	116.2855	0.001	2	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,6a]C[3,5])(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,6a]C[3,5])(OC)(O)	116.8040	0.000	1	116.8040	0.000	1	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,6a]C[5,5])(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,6a]C[5,5])(OC)(O)	116.2452	1.483	4	116.2452	2.200	4	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,6a]C[5,6])(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,6a]C[5,6])(OC)(O)	115.1446	0.714	9	115.1446	0.510	9	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,6a]C[5])(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5,6a]C[5])(OC)(O)	115.0883	0.731	13	115.0883	0.534	13	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5]2)(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5]2)(OC)(O)	115.0023	0.816	3	115.0023	0.666	3	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5]S[5])(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]C[5]S[5])(OC)(O)	114.9642	0.499	5	114.9642	0.249	5	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]N[5,5]C[5])(OC)(O)	O(CN[5]O)(CH3)	C(OC)(H)3	C(N[5]N[5,5]C[5])(OC)(O)	115.2620	0.000	1	115.2620	0.000	1	115.1682	0.768	53	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CH3)	C(OC)(H)3	C(N[5a]C[5a,6a]C[5a])(OC)(O)	O(CN[5a]O)(CH3)	C(OC)(H)3	C(N[5a]C[5a,6a]C[5a])(OC)(O)	114.7930	0.141	2	114.7930	0.020	2	114.0844	5.534	14	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CH3)	C(OC)(H)3	C(N[5a]C[5a,6a]N[5a])(OC)(O)	O(CN[5a]O)(CH3)	C(OC)(H)3	C(N[5a]C[5a,6a]N[5a])(OC)(O)	114.1950	0.000	1	114.1950	0.000	1	114.0844	5.534	14	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CH3)	C(OC)(H)3	C(N[5a]C[5a]2)(OC)(O)	O(CN[5a]O)(CH3)	C(OC)(H)3	C(N[5a]C[5a]2)(OC)(O)	114.0075	2.238	2	114.0075	5.009	2	114.0844	5.534	14	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CH3)	C(OC)(H)3	C(N[5a]C[5a]N[5a])(OC)(O)	O(CN[5a]O)(CH3)	C(OC)(H)3	C(N[5a]C[5a]N[5a])(OC)(O)	113.9318	2.865	9	113.9318	8.210	9	114.0844	5.534	14	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[6,6]-3:O-2:O-1:	O(CN[6,6]O)(CH3)	C(OC)(H)3	C(N[6,6]C[3x6]2)(OC)(O)	O(CN[6,6]O)(CH3)	C(OC)(H)3	C(N[6,6]C[3x6]2)(OC)(O)	114.3470	0.000	1	114.3470	0.000	1	114.8368	0.218	6	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[6,6]-3:O-2:O-1:	O(CN[6,6]O)(CH3)	C(OC)(H)3	C(N[6,6]C[3x6]C[6,6])(OC)(O)	O(CN[6,6]O)(CH3)	C(OC)(H)3	C(N[6,6]C[3x6]C[6,6])(OC)(O)	114.8180	0.000	1	114.8180	0.000	1	114.8368	0.218	6	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[6,6]-3:O-2:O-1:	O(CN[6,6]O)(CH3)	C(OC)(H)3	C(N[6,6]C[6,6]2)(OC)(O)	O(CN[6,6]O)(CH3)	C(OC)(H)3	C(N[6,6]C[6,6]2)(OC)(O)	114.9640	0.511	4	114.9640	0.261	4	114.8368	0.218	6	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CH3)	C(OC)(H)3	C(N[6]C[5,5,6]C[6])(OC)(O)	O(CN[6]O)(CH3)	C(OC)(H)3	C(N[6]C[5,5,6]C[6])(OC)(O)	114.0588	1.171	8	114.0588	1.372	8	114.8840	0.888	44	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CH3)	C(OC)(H)3	C(N[6]C[5,6]C[6])(OC)(O)	O(CN[6]O)(CH3)	C(OC)(H)3	C(N[6]C[5,6]C[6])(OC)(O)	114.5580	0.000	1	114.5580	0.000	1	114.8840	0.888	44	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CH3)	C(OC)(H)3	C(N[6]C[6,6]C[6])(OC)(O)	O(CN[6]O)(CH3)	C(OC)(H)3	C(N[6]C[6,6]C[6])(OC)(O)	115.3443	1.776	3	115.3443	3.153	3	114.8840	0.888	44	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CH3)	C(OC)(H)3	C(N[6]C[6,6a]C[5,6])(OC)(O)	O(CN[6]O)(CH3)	C(OC)(H)3	C(N[6]C[6,6a]C[5,6])(OC)(O)	115.2370	0.000	1	115.2370	0.000	1	114.8840	0.888	44	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CH3)	C(OC)(H)3	C(N[6]C[6,6a]C[6,6])(OC)(O)	O(CN[6]O)(CH3)	C(OC)(H)3	C(N[6]C[6,6a]C[6,6])(OC)(O)	114.6400	0.267	2	114.6400	0.071	2	114.8840	0.888	44	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CH3)	C(OC)(H)3	C(N[6]C[6,6a]C[6])(OC)(O)	O(CN[6]O)(CH3)	C(OC)(H)3	C(N[6]C[6,6a]C[6])(OC)(O)	115.1178	0.695	17	115.1178	0.483	17	114.8840	0.888	44	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CH3)	C(OC)(H)3	C(N[6]C[6]2)(OC)(O)	O(CN[6]O)(CH3)	C(OC)(H)3	C(N[6]C[6]2)(OC)(O)	115.1240	0.748	11	115.1240	0.559	11	114.8840	0.888	44	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CH3)	C(OC)(H)3	C(N[6]C[6]N[6])(OC)(O)	O(CN[6]O)(CH3)	C(OC)(H)3	C(N[6]C[6]N[6])(OC)(O)	113.9520	0.000	1	113.9520	0.000	1	114.8840	0.888	44	115.7949	1.231	3263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:O-2:O-2:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]P[5])(OB)(OC)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]P[5])(OB)(OC)	119.5065	0.317	2	119.5065	0.101	2	119.5065	0.101	2	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:N-2:O-2:	O(CC[5a]N)(CH3)	C(OC)(H)3	C(C[5a]C[5a]O[5a])(NH)(OC)	O(CC[5a]N)(CH3)	C(OC)(H)3	C(C[5a]C[5a]O[5a])(NH)(OC)	116.3230	0.000	1	116.3230	0.000	1	116.3230	0.000	1	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5a]-3:O-2:O-2:	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a]N[5a])(OZn)(OC)	O(CC[5a]O)(CH3)	C(OC)(H)3	C(C[5a]C[5a]N[5a])(OZn)(OC)	115.9380	0.636	3	115.9380	0.404	3	115.9380	0.404	3	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-2:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[3,6]P[6])(OB)(OC)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[3,6]P[6])(OB)(OC)	117.9420	0.000	1	117.9420	0.000	1	117.0213	1.439	6	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-2:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6])(ORu)(OC)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6])(ORu)(OC)	116.1967	0.861	3	116.1967	0.741	3	117.0213	1.439	6	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:O-2:O-2:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6])(OZn)(OC)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6])(OZn)(OC)	117.7980	1.273	2	117.7980	1.620	2	117.0213	1.439	6	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:N-2:O-2:	O(CC[6a]N)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(NC)(OC)	O(CC[6a]N)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(NC)(OC)	116.8930	0.371	2	116.8930	0.137	2	116.6997	0.107	4	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:N-2:O-2:	O(CC[6a]N)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(NC[6a])(OC)	O(CC[6a]N)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(NC[6a])(OC)	116.6400	0.000	1	116.6400	0.000	1	116.6997	0.107	4	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:N-2:O-2:	O(CC[6a]N)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(NH)(OC)	O(CC[6a]N)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(NH)(OC)	116.3730	0.000	1	116.3730	0.000	1	116.6997	0.107	4	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-2:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(OCo)(OC)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(OCo)(OC)	116.0023	0.254	3	116.0023	0.065	3	116.0169	0.291	30	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-2:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(OIr)(OC)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(OIr)(OC)	115.3500	0.000	1	115.3500	0.000	1	116.0169	0.291	30	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-2:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(OLi)(OC)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(OLi)(OC)	115.7955	0.407	11	115.7955	0.166	11	116.0169	0.291	30	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-2:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(OMg)(OC)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(OMg)(OC)	115.4945	0.637	2	115.4945	0.406	2	116.0169	0.291	30	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-2:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(OPd)(OC)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(OPd)(OC)	116.4417	0.798	3	116.4417	0.637	3	116.0169	0.291	30	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-2:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(ORh)(OC)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(ORh)(OC)	116.4038	0.627	4	116.4038	0.394	4	116.0169	0.291	30	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-2:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(ORu)(OC)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(ORu)(OC)	116.1110	0.225	2	116.1110	0.051	2	116.0169	0.291	30	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:O-2:O-2:	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(OZn)(OC)	O(CC[6a]O)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(OZn)(OC)	116.3120	0.484	4	116.3120	0.235	4	116.0169	0.291	30	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	N[5]-3:C-2:O-2:	O(CN[5]C)(CH3)	C(OC)(H)3	C(N[5]C[5]2)(CC)(OC)	O(CN[5]C)(CH3)	C(OC)(H)3	C(N[5]C[5]2)(CC)(OC)	119.4060	1.864	2	119.4060	3.474	2	119.4060	3.474	2	116.4874	1.384	48	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:C-3:O-2:	O(CC[5]C)(CH3)	C(OC)(H)3	C(C[5]C[5,6]C[5])(CCH)(OC)	O(CC[5]C)(CH3)	C(OC)(H)3	C(C[5]C[5,6]C[5])(CCH)(OC)	120.1380	0.000	1	120.1380	0.000	1	119.7928	1.311	5	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:C-3:O-2:	O(CC[5]C)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5])(CCH)(OC)	O(CC[5]C)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5])(CCH)(OC)	121.6020	0.000	1	121.6020	0.000	1	119.7928	1.311	5	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:C-3:O-2:	O(CC[5]C)(CH3)	C(OC)(H)3	C(C[5]C[5]2)(CCH)(OC)	O(CC[5]C)(CH3)	C(OC)(H)3	C(C[5]C[5]2)(CCH)(OC)	119.0747	0.390	3	119.0747	0.152	3	119.7928	1.311	5	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:C[6a]-3:O-2:	O(CC[6a]C[5])(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OC)	O(CC[6a]C[5])(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OC)	120.4030	0.000	1	120.4030	0.000	1	116.9505	23.840	2	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:C[6a]-3:O-2:	O(CC[6a]C[5])(CH3)	C(OC)(H)3	C(C[5]N[5]S[5])(C[6a]C[6a]2)(OC)	O(CC[6a]C[5])(CH3)	C(OC)(H)3	C(C[5]N[5]S[5])(C[6a]C[6a]2)(OC)	113.4980	0.000	1	113.4980	0.000	1	116.9505	23.840	2	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:C-3:O-2:	O(CC[6]C)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6])(COO)(OC)	O(CC[6]C)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6])(COO)(OC)	119.7090	0.000	1	119.7090	0.000	1	118.4270	3.287	2	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:C-3:O-2:	O(CC[6]C)(CH3)	C(OC)(H)3	C(C[6]C[6]2)(CCH)(OC)	O(CC[6]C)(CH3)	C(OC)(H)3	C(C[6]C[6]2)(CCH)(OC)	117.1450	0.000	1	117.1450	0.000	1	118.4270	3.287	2	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:N-3:O-2:	O(CC[6]N)(CH3)	C(OC)(H)3	C(C[6]C[6]2)(NC[6a]H)(OC)	O(CC[6]N)(CH3)	C(OC)(H)3	C(C[6]C[6]2)(NC[6a]H)(OC)	120.6860	0.000	1	120.6860	0.000	1	118.0660	3.430	4	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:N-3:O-2:	O(CC[6]N)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6])(NCoH)(OC)	O(CC[6]N)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6])(NCoH)(OC)	116.9020	0.000	1	116.9020	0.000	1	118.0660	3.430	4	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-3:N-3:O-2:	O(CC[6]N)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6])(NNiN)(OC)	O(CC[6]N)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6])(NNiN)(OC)	117.3380	1.006	2	117.3380	1.011	2	118.0660	3.430	4	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(CCH)(OC)	O(CC[6a]C)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(CCH)(OC)	119.4740	0.000	1	119.4740	0.000	1	118.3274	2.092	14	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(CCI)(OC)	O(CC[6a]C)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(CCI)(OC)	118.2230	0.000	1	118.2230	0.000	1	118.3274	2.092	14	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(CCS)(OC)	O(CC[6a]C)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(CCS)(OC)	118.4830	0.000	1	118.4830	0.000	1	118.3274	2.092	14	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(CC[4]H)(OC)	O(CC[6a]C)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(CC[4]H)(OC)	120.1030	0.000	1	120.1030	0.000	1	118.3274	2.092	14	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(OC)	O(CC[6a]C)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(CC[6a]C)(OC)	118.0970	0.000	1	118.0970	0.000	1	118.3274	2.092	14	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(CC[6a]C[5])(OC)	O(CC[6a]C)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(CC[6a]C[5])(OC)	114.6270	0.000	1	114.6270	0.000	1	118.3274	2.092	14	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(CC[6a]H)(OC)	O(CC[6a]C)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(CC[6a]H)(OC)	118.6817	0.979	7	118.6817	0.958	7	118.3274	2.092	14	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(CHS)(OC)	O(CC[6a]C)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(CHS)(OC)	116.8050	0.000	1	116.8050	0.000	1	118.3274	2.092	14	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:C[5]-3:O-2:	O(CC[6a]C[5])(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(C[5]N[5]2)(OC)	O(CC[6a]C[5])(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(C[5]N[5]2)(OC)	114.5420	0.000	1	114.5420	0.000	1	114.5420	0.000	1	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:N-3:O-2:	O(CC[6a]N)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(NFeH)(OC)	O(CC[6a]N)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(NFeH)(OC)	117.7333	1.296	3	117.7333	1.679	3	117.5544	0.900	5	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6a]-3:N-3:O-2:	O(CC[6a]N)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(NRhH)(OC)	O(CC[6a]N)(CH3)	C(OC)(H)3	C(C[6a]C[6a]2)(NRhH)(OC)	117.2860	0.018	2	117.2860	0.000	2	117.5544	0.900	5	118.2085	3.285	33	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	3:4:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-3:C-4:O-2:	O(CC[5]C)(CH3)	C(OC)(H)3	C(C[5]C[5,6]C[5])(CH3)(OC)	O(CC[5]C)(CH3)	C(OC)(H)3	C(C[5]C[5,6]C[5])(CH3)(OC)	121.4850	1.622	2	121.4850	2.631	2	121.4850	2.631	2	121.4850	2.631	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:C-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(OC)(C)(H)2	C(C[6]C[6]2Ru)(OC)(O)	O(CC[6]O)(CCHH)	C(OC)(C)(H)2	C(C[6]C[6]2Ru)(OC)(O)	116.3490	0.000	1	116.3490	0.000	1	116.3490	0.000	1	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,3,5]-4:O-2:O-1:	O(CC[3,3,5]O)(CH3)	C(OC)(H)3	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC)(O)	O(CC[3,3,5]O)(CH3)	C(OC)(H)3	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC)(O)	115.5490	0.000	1	115.5490	0.000	1	115.5490	0.000	1	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,3]-4:O-2:O-1:	O(CC[3,3]O)(CH3)	C(OC)(H)3	C(C[3,3]C[3,6,6]2C[3,3])(OC)(O)	O(CC[3,3]O)(CH3)	C(OC)(H)3	C(C[3,3]C[3,6,6]2C[3,3])(OC)(O)	115.4520	0.008	2	115.4520	0.000	2	115.4520	0.000	2	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,5,5]-4:O-2:O-1:	O(CC[3,5,5]O)(CH3)	C(OC)(H)3	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	O(CC[3,5,5]O)(CH3)	C(OC)(H)3	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	116.0305	1.166	2	116.0305	1.360	2	116.0305	1.360	2	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,5,5]-4:O-2:S-1:	O(CC[3,5,5]S)(CH3)	C(OC)(H)3	C(C[3,5,5]C[3,5]2C[5,5])(OC)(S)	O(CC[3,5,5]S)(CH3)	C(OC)(H)3	C(C[3,5,5]C[3,5]2C[5,5])(OC)(S)	119.5690	0.000	1	119.5690	0.000	1	119.5690	0.000	1	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,5,6]-4:O-2:O-1:	O(CC[3,5,6]O)(CH3)	C(OC)(H)3	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(OC)(O)	O(CC[3,5,6]O)(CH3)	C(OC)(H)3	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(OC)(O)	115.2270	0.269	2	115.2270	0.072	2	115.2270	0.072	2	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,5]-4:O-2:O-1:	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[3,3x5]C[5,6a]C[3,5])(OC)(O)	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[3,3x5]C[5,6a]C[3,5])(OC)(O)	116.7290	0.000	1	116.7290	0.000	1	115.9205	1.140	18	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,5]-4:O-2:O-1:	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	115.4437	0.061	3	115.4437	0.004	3	115.9205	1.140	18	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,5]-4:O-2:O-1:	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	116.2056	0.875	5	116.2056	0.766	5	115.9205	1.140	18	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,5]-4:O-2:O-1:	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	116.0600	0.332	2	116.0600	0.110	2	115.9205	1.140	18	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,5]-4:O-2:O-1:	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	117.2175	0.241	2	117.2175	0.058	2	115.9205	1.140	18	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,5]-4:O-2:O-1:	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[3,5]C[3]O[5])(OC)(O)	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[3,5]C[3]O[5])(OC)(O)	114.6310	0.000	1	114.6310	0.000	1	115.9205	1.140	18	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,5]-4:O-2:O-1:	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[3,5]C[5,6]C[3])(OC)(O)	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[3,5]C[5,6]C[3])(OC)(O)	116.2810	0.000	1	116.2810	0.000	1	115.9205	1.140	18	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,5]-4:O-2:O-1:	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[3,5]C[5]N[3])(OC)(O)	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[3,5]C[5]N[3])(OC)(O)	115.6290	0.000	1	115.6290	0.000	1	115.9205	1.140	18	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,5]-4:O-2:O-1:	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[5,6]N[3,5]C[3])(OC)(O)	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]C[5,6]N[3,5]C[3])(OC)(O)	112.9450	0.000	1	112.9450	0.000	1	115.9205	1.140	18	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,5]-4:O-2:O-1:	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]N[3,5]C[3]C[5])(OC)(O)	O(CC[3,5]O)(CH3)	C(OC)(H)3	C(C[3,5]N[3,5]C[3]C[5])(OC)(O)	116.4400	0.000	1	116.4400	0.000	1	115.9205	1.140	18	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,6,6]-4:O-2:O-1:	O(CC[3,6,6]O)(CH3)	C(OC)(H)3	C(C[3,6,6]C[3,5,6,6]2C[6,6])(OC)(O)	O(CC[3,6,6]O)(CH3)	C(OC)(H)3	C(C[3,6,6]C[3,5,6,6]2C[6,6])(OC)(O)	115.8060	0.000	1	115.8060	0.000	1	115.5615	0.120	2	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,6,6]-4:O-2:O-1:	O(CC[3,6,6]O)(CH3)	C(OC)(H)3	C(C[3,6,6]C[3,6,6]C[3x6]O[3])(OC)(O)	O(CC[3,6,6]O)(CH3)	C(OC)(H)3	C(C[3,6,6]C[3,6,6]C[3x6]O[3])(OC)(O)	115.3170	0.000	1	115.3170	0.000	1	115.5615	0.120	2	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,6]-4:O-2:O-1:	O(CC[3,6]O)(CH3)	C(OC)(H)3	C(C[3,6]C[3,6]2O[3])(OC)(O)	O(CC[3,6]O)(CH3)	C(OC)(H)3	C(C[3,6]C[3,6]2O[3])(OC)(O)	115.7540	0.000	1	115.7540	0.000	1	115.4717	0.586	9	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,6]-4:O-2:O-1:	O(CC[3,6]O)(CH3)	C(OC)(H)3	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	O(CC[3,6]O)(CH3)	C(OC)(H)3	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	115.1890	0.455	5	115.1890	0.207	5	115.4717	0.586	9	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,6]-4:O-2:O-1:	O(CC[3,6]O)(CH3)	C(OC)(H)3	C(C[3,6]C[3,6]C[5,6]O[3])(OC)(O)	O(CC[3,6]O)(CH3)	C(OC)(H)3	C(C[3,6]C[3,6]C[5,6]O[3])(OC)(O)	114.4710	0.000	1	114.4710	0.000	1	115.4717	0.586	9	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,6]-4:O-2:O-1:	O(CC[3,6]O)(CH3)	C(OC)(H)3	C(C[3,6]C[3,6]C[6]O[3])(OC)(O)	O(CC[3,6]O)(CH3)	C(OC)(H)3	C(C[3,6]C[3,6]C[6]O[3])(OC)(O)	116.7740	0.000	1	116.7740	0.000	1	115.4717	0.586	9	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,6]-4:O-2:O-1:	O(CC[3,6]O)(CH3)	C(OC)(H)3	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	O(CC[3,6]O)(CH3)	C(OC)(H)3	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	116.3010	0.000	1	116.3010	0.000	1	115.4717	0.586	9	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]B[3]C[3]H)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]B[3]C[3]H)(OC)(O)	116.3701	0.939	8	116.3701	0.882	8	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,4]2C[6a])(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,4]2C[6a])(OC)(O)	116.0140	0.000	1	116.0140	0.000	1	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,4]C[6a]C[3])(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,4]C[6a]C[3])(OC)(O)	115.7930	0.000	1	115.7930	0.000	1	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5,6,6]2C)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5,6,6]2C)(OC)(O)	117.6410	0.000	1	117.6410	0.000	1	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5,6]2H)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5,6]2H)(OC)(O)	115.7387	0.667	7	115.7387	0.444	7	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5]2C)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5]2C)(OC)(O)	115.2950	0.784	4	115.2950	0.614	4	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5]2C[5,6])(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5]2C[5,6])(OC)(O)	115.0840	0.000	1	115.0840	0.000	1	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5]2C[6a])(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5]2C[6a])(OC)(O)	114.9758	0.212	5	114.9758	0.045	5	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5]2H)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5]2H)(OC)(O)	115.9032	0.234	5	115.9032	0.055	5	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5]C[3]C)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5]C[3]C)(OC)(O)	116.3718	0.912	8	116.3718	0.831	8	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5]C[3]H)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5]C[3]H)(OC)(O)	114.9197	0.669	3	114.9197	0.448	3	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5]O[3]H)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,5]O[3]H)(OC)(O)	116.2040	0.000	1	116.2040	0.000	1	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,6]2C)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,6]2C)(OC)(O)	114.5983	0.782	3	114.5983	0.612	3	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,6]2C[6a])(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,6]2C[6a])(OC)(O)	115.3413	0.099	3	115.3413	0.010	3	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,6]2H)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,6]2H)(OC)(O)	116.0580	0.576	2	116.0580	0.331	2	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,6]C[3]C)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,6]C[3]C)(OC)(O)	116.9920	0.000	1	116.9920	0.000	1	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,6]O[3]H)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3,6]O[3]H)(OC)(O)	116.7855	0.370	2	116.7855	0.137	2	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]2C)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]2C)(OC)(O)	115.9298	0.680	62	115.9298	0.463	62	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]2H)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]2H)(OC)(O)	115.3978	0.668	20	115.3978	0.446	20	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]2N)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]2N)(OC)(O)	115.0527	0.505	3	115.0527	0.255	3	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]2N[5])(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]2N[5])(OC)(O)	115.8350	0.314	2	115.8350	0.099	2	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]N[3]C)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]N[3]C)(OC)(O)	115.8372	0.832	9	115.8372	0.692	9	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]N[3]H)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]N[3]H)(OC)(O)	115.9397	0.211	3	115.9397	0.045	3	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]O[3]C)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]O[3]C)(OC)(O)	115.7428	0.921	6	115.7428	0.848	6	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]O[3]H)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]O[3]H)(OC)(O)	115.8148	0.163	4	115.8148	0.027	4	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[6a]C[3]2)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[6a]C[3]2)(OC)(O)	115.7036	0.540	14	115.7036	0.291	14	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[6a]C[3]O[3])(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[6a]C[3]O[3])(OC)(O)	115.7365	0.996	2	115.7365	0.993	2	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[6a]N[3]2)(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[6a]N[3]2)(OC)(O)	115.1030	0.000	1	115.1030	0.000	1	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]N[5a]C[3]N[3])(OC)(O)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]N[5a]C[3]N[3])(OC)(O)	115.5200	0.000	1	115.5200	0.000	1	115.7821	0.565	183	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3x4,3x6]-4:O-2:O-1:	O(CC[3x4,3x6]O)(CH3)	C(OC)(H)3	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	O(CC[3x4,3x6]O)(CH3)	C(OC)(H)3	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(O)	116.3414	0.831	17	116.3414	0.691	17	116.3414	0.691	17	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3x4,6]-4:O-2:O-1:	O(CC[3x4,6]O)(CH3)	C(OC)(H)3	C(C[3x4,6]C[4,4,5,3x6]2C[3x4,6])(OC)(O)	O(CC[3x4,6]O)(CH3)	C(OC)(H)3	C(C[3x4,6]C[4,4,5,3x6]2C[3x4,6])(OC)(O)	115.0070	0.000	1	115.0070	0.000	1	115.0070	0.000	1	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3x4]-4:O-2:O-1:	O(CC[3x4]O)(CH3)	C(OC)(H)3	C(C[3x4]C[4,4]3)(OC)(O)	O(CC[3x4]O)(CH3)	C(OC)(H)3	C(C[3x4]C[4,4]3)(OC)(O)	116.0077	0.738	7	116.0077	0.544	7	116.0077	0.544	7	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3x5,3x6]-4:O-2:O-1:	O(CC[3x5,3x6]O)(CH3)	C(OC)(H)3	C(C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C[5,5,6])(OC)(O)	O(CC[3x5,3x6]O)(CH3)	C(OC)(H)3	C(C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]C[5,5,6])(OC)(O)	117.1505	0.764	2	117.1505	0.584	2	117.1505	0.584	2	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3x5,6,6]-4:O-2:O-1:	O(CC[3x5,6,6]O)(CH3)	C(OC)(H)3	C(C[3x5,6,6]C[3x5,6,6]C[5,5,6]2)(OC)(O)	O(CC[3x5,6,6]O)(CH3)	C(OC)(H)3	C(C[3x5,6,6]C[3x5,6,6]C[5,5,6]2)(OC)(O)	115.5140	0.000	1	115.5140	0.000	1	115.5140	0.000	1	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3x5,6]-4:O-2:O-1:	O(CC[3x5,6]O)(CH3)	C(OC)(H)3	C(C[3x5,6]C[5,5,6,6]C[5,5,6]O[5,5])(OC)(O)	O(CC[3x5,6]O)(CH3)	C(OC)(H)3	C(C[3x5,6]C[5,5,6,6]C[5,5,6]O[5,5])(OC)(O)	115.5520	0.000	1	115.5520	0.000	1	115.5520	0.000	1	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3x5]-4:O-2:O-1:	O(CC[3x5]O)(CH3)	C(OC)(H)3	C(C[3x5]C[5,5]3)(OC)(O)	O(CC[3x5]O)(CH3)	C(OC)(H)3	C(C[3x5]C[5,5]3)(OC)(O)	116.2680	0.000	1	116.2680	0.000	1	116.2680	0.000	1	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3x6]-4:O-2:O-1:	O(CC[3x6]O)(CH3)	C(OC)(H)3	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	O(CC[3x6]O)(CH3)	C(OC)(H)3	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	116.2490	0.987	3	116.2490	0.974	3	115.9885	0.645	18	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3x6]-4:O-2:O-1:	O(CC[3x6]O)(CH3)	C(OC)(H)3	C(C[3x6]C[4x6]C[5,6]C[6,6])(OC)(O)	O(CC[3x6]O)(CH3)	C(OC)(H)3	C(C[3x6]C[4x6]C[5,6]C[6,6])(OC)(O)	116.9740	0.000	1	116.9740	0.000	1	115.9885	0.645	18	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3x6]-4:O-2:O-1:	O(CC[3x6]O)(CH3)	C(OC)(H)3	C(C[3x6]C[5,6,6]C[6,6]2)(OC)(O)	O(CC[3x6]O)(CH3)	C(OC)(H)3	C(C[3x6]C[5,6,6]C[6,6]2)(OC)(O)	115.7570	0.000	1	115.7570	0.000	1	115.9885	0.645	18	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3x6]-4:O-2:O-1:	O(CC[3x6]O)(CH3)	C(OC)(H)3	C(C[3x6]C[6,6,6a]2C[5,6,6])(OC)(O)	O(CC[3x6]O)(CH3)	C(OC)(H)3	C(C[3x6]C[6,6,6a]2C[5,6,6])(OC)(O)	116.9370	0.000	1	116.9370	0.000	1	115.9885	0.645	18	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3x6]-4:O-2:O-1:	O(CC[3x6]O)(CH3)	C(OC)(H)3	C(C[3x6]C[6,6,6a]3)(OC)(O)	O(CC[3x6]O)(CH3)	C(OC)(H)3	C(C[3x6]C[6,6,6a]3)(OC)(O)	115.5405	0.947	2	115.5405	0.896	2	115.9885	0.645	18	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3x6]-4:O-2:O-1:	O(CC[3x6]O)(CH3)	C(OC)(H)3	C(C[3x6]C[6,6]3)(OC)(O)	O(CC[3x6]O)(CH3)	C(OC)(H)3	C(C[3x6]C[6,6]3)(OC)(O)	115.8297	0.770	10	115.8297	0.593	10	115.9885	0.645	18	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4,4,6]-4:O-2:O-1:	O(CC[4,4,6]O)(CH3)	C(OC)(H)3	C(C[4,4,6]C[4,4,6]2C[4,6])(OC)(O)	O(CC[4,4,6]O)(CH3)	C(OC)(H)3	C(C[4,4,6]C[4,4,6]2C[4,6])(OC)(O)	116.5002	0.223	4	116.5002	0.050	4	116.5002	0.050	4	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4,4]-4:O-2:O-1:	O(CC[4,4]O)(CH3)	C(OC)(H)3	C(C[4,4]C[3x4]2H)(OC)(O)	O(CC[4,4]O)(CH3)	C(OC)(H)3	C(C[4,4]C[3x4]2H)(OC)(O)	115.3715	0.278	10	115.3715	0.077	10	115.4933	0.193	12	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4,4]-4:O-2:O-1:	O(CC[4,4]O)(CH3)	C(OC)(H)3	C(C[4,4]C[4,4]C[4]2)(OC)(O)	O(CC[4,4]O)(CH3)	C(OC)(H)3	C(C[4,4]C[4,4]C[4]2)(OC)(O)	116.1020	0.737	2	116.1020	0.543	2	115.4933	0.193	12	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4,5,5]-4:O-2:O-1:	O(CC[4,5,5]O)(CH3)	C(OC)(H)3	C(C[4,5,5]C[4,5]2N[5,5])(OC)(O)	O(CC[4,5,5]O)(CH3)	C(OC)(H)3	C(C[4,5,5]C[4,5]2N[5,5])(OC)(O)	115.9227	0.952	3	115.9227	0.907	3	115.9227	0.907	3	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4,5,6]-4:O-2:O-1:	O(CC[4,5,6]O)(CH3)	C(OC)(H)3	C(C[4,5,6]C[4,5,6,6]C[4,3x6]C[5])(OC)(O)	O(CC[4,5,6]O)(CH3)	C(OC)(H)3	C(C[4,5,6]C[4,5,6,6]C[4,3x6]C[5])(OC)(O)	114.8780	0.000	1	114.8780	0.000	1	115.9076	0.912	5	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4,5,6]-4:O-2:O-1:	O(CC[4,5,6]O)(CH3)	C(OC)(H)3	C(C[4,5,6]C[4,5,6]2C[5,5,6])(OC)(O)	O(CC[4,5,6]O)(CH3)	C(OC)(H)3	C(C[4,5,6]C[4,5,6]2C[5,5,6])(OC)(O)	116.6750	1.121	2	116.6750	1.258	2	115.9076	0.912	5	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4,5,6]-4:O-2:O-1:	O(CC[4,5,6]O)(CH3)	C(OC)(H)3	C(C[4,5,6]C[4,5]C[4,6]C[5,6])(OC)(O)	O(CC[4,5,6]O)(CH3)	C(OC)(H)3	C(C[4,5,6]C[4,5]C[4,6]C[5,6])(OC)(O)	115.6550	0.163	2	115.6550	0.026	2	115.9076	0.912	5	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4,5]-4:O-2:O-1:	O(CC[4,5]O)(CH3)	C(OC)(H)3	C(C[4,5]C[4,5,5]2H)(OC)(O)	O(CC[4,5]O)(CH3)	C(OC)(H)3	C(C[4,5]C[4,5,5]2H)(OC)(O)	115.5300	0.000	1	115.5300	0.000	1	116.2993	0.615	7	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4,5]-4:O-2:O-1:	O(CC[4,5]O)(CH3)	C(OC)(H)3	C(C[4,5]C[4,5]2C[5])(OC)(O)	O(CC[4,5]O)(CH3)	C(OC)(H)3	C(C[4,5]C[4,5]2C[5])(OC)(O)	115.3260	0.000	1	115.3260	0.000	1	116.2993	0.615	7	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4,5]-4:O-2:O-1:	O(CC[4,5]O)(CH3)	C(OC)(H)3	C(C[4,5]C[4,5]C[4,6]C[5,5])(OC)(O)	O(CC[4,5]O)(CH3)	C(OC)(H)3	C(C[4,5]C[4,5]C[4,6]C[5,5])(OC)(O)	115.9460	0.000	1	115.9460	0.000	1	116.2993	0.615	7	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4,5]-4:O-2:O-1:	O(CC[4,5]O)(CH3)	C(OC)(H)3	C(C[4,5]C[4,5]C[4]C[5])(OC)(O)	O(CC[4,5]O)(CH3)	C(OC)(H)3	C(C[4,5]C[4,5]C[4]C[5])(OC)(O)	116.0910	0.000	1	116.0910	0.000	1	116.2993	0.615	7	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4,5]-4:O-2:O-1:	O(CC[4,5]O)(CH3)	C(OC)(H)3	C(C[4,5]C[4,5]C[5]N[4])(OC)(O)	O(CC[4,5]O)(CH3)	C(OC)(H)3	C(C[4,5]C[4,5]C[5]N[4])(OC)(O)	117.0673	0.325	3	117.0673	0.106	3	116.2993	0.615	7	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4,6]-4:O-2:O-1:	O(CC[4,6]O)(CH3)	C(OC)(H)3	C(C[4,6]C[4,5]C[4,6]C[6])(OC)(O)	O(CC[4,6]O)(CH3)	C(OC)(H)3	C(C[4,6]C[4,5]C[4,6]C[6])(OC)(O)	116.2630	0.000	1	116.2630	0.000	1	115.6657	0.512	3	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4,6]-4:O-2:O-1:	O(CC[4,6]O)(CH3)	C(OC)(H)3	C(C[4,6]C[4,6]2O[6])(OC)(O)	O(CC[4,6]O)(CH3)	C(OC)(H)3	C(C[4,6]C[4,6]2O[6])(OC)(O)	115.3670	0.699	2	115.3670	0.488	2	115.6657	0.512	3	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,4]C[4,5]H)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,4]C[4,5]H)(OC)(O)	116.1430	0.000	1	116.1430	0.000	1	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,5,6]C[4]H)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,5,6]C[4]H)(OC)(O)	116.7100	0.000	1	116.7100	0.000	1	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,5]C[4]C)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,5]C[4]C)(OC)(O)	115.5470	0.806	6	115.5470	0.650	6	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,5]C[4]F)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,5]C[4]F)(OC)(O)	115.4540	0.000	1	115.4540	0.000	1	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,5]C[4]H)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,5]C[4]H)(OC)(O)	116.6460	1.527	2	116.6460	2.333	2	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,5]C[4]N)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,5]C[4]N)(OC)(O)	115.6800	0.858	2	115.6800	0.737	2	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,5]N[4]C)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,5]N[4]C)(OC)(O)	115.5343	0.563	4	115.5343	0.317	4	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,6]C[4]Br)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,6]C[4]Br)(OC)(O)	114.8855	0.846	2	114.8855	0.716	2	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,6]C[4]C)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,6]C[4]C)(OC)(O)	115.4130	0.000	1	115.4130	0.000	1	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,6]C[4]H)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,6]C[4]H)(OC)(O)	115.6038	0.669	6	115.6038	0.448	6	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,6a]C[4]C)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4,6a]C[4]C)(OC)(O)	115.9745	0.216	2	115.9745	0.047	2	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]2C)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]2C)(OC)(O)	115.5709	0.869	12	115.5709	0.756	12	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]2H)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]2H)(OC)(O)	115.6848	1.003	29	115.6848	1.005	29	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]2N)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]2N)(OC)(O)	114.7236	1.020	5	114.7236	1.041	5	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]N[4]C)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]N[4]C)(OC)(O)	115.4246	0.741	5	115.4246	0.549	5	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]N[4]H)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]N[4]H)(OC)(O)	117.7260	0.000	1	117.7260	0.000	1	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]N[4]P)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]N[4]P)(OC)(O)	114.8470	0.000	1	114.8470	0.000	1	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]O[4]H)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]O[4]H)(OC)(O)	116.4940	0.000	1	116.4940	0.000	1	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[6a]C[4]2)(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[6a]C[4]2)(OC)(O)	115.4742	1.083	4	115.4742	1.172	4	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[6a]C[4]N[4])(OC)(O)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[6a]C[4]N[4])(OC)(O)	114.9850	0.000	1	114.9850	0.000	1	115.6038	0.840	87	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4x5,6,6]-4:O-2:O-1:	O(CC[4x5,6,6]O)(CH3)	C(OC)(H)3	C(C[4x5,6,6]C[4,3x5,6]C[4x5,6,6]C[5,5,6])(OC)(O)	O(CC[4x5,6,6]O)(CH3)	C(OC)(H)3	C(C[4x5,6,6]C[4,3x5,6]C[4x5,6,6]C[5,5,6])(OC)(O)	115.7920	0.000	1	115.7920	0.000	1	115.7920	0.000	1	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,3x6]-4:O-2:O-1:	O(CC[5,3x6]O)(CH3)	C(OC)(H)3	C(C[5,3x6]C[5,5,6,6]C[5,6,6]C[6,6])(OC)(O)	O(CC[5,3x6]O)(CH3)	C(OC)(H)3	C(C[5,3x6]C[5,5,6,6]C[5,6,6]C[6,6])(OC)(O)	116.0510	0.000	1	116.0510	0.000	1	116.0510	0.000	1	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5,3x6]-4:O-2:O-1:	O(CC[5,5,3x6]O)(CH3)	C(OC)(H)3	C(C[5,5,3x6]C[5,5,6,6]3)(OC)(O)	O(CC[5,5,3x6]O)(CH3)	C(OC)(H)3	C(C[5,5,3x6]C[5,5,6,6]3)(OC)(O)	115.2487	0.841	3	115.2487	0.707	3	115.2487	0.707	3	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5,6,6]-4:O-2:O-1:	O(CC[5,5,6,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]2)(OC)(O)	O(CC[5,5,6,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6,6]C[5,5,3x6]C[5,5,6]2)(OC)(O)	116.3670	1.463	3	116.3670	2.139	3	116.8880	0.936	9	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5,6,6]-4:O-2:O-1:	O(CC[5,5,6,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6,6]C[5,5,6,6]C[5,5,6]2)(OC)(O)	O(CC[5,5,6,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6,6]C[5,5,6,6]C[5,5,6]2)(OC)(O)	117.1485	0.631	6	117.1485	0.398	6	116.8880	0.936	9	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[3,5,6]C[5,6]O[5,5])(OC)(O)	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[3,5,6]C[5,6]O[5,5])(OC)(O)	115.0330	0.301	2	115.0330	0.091	2	115.9738	0.811	32	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[3x5,3x6]C[3x5,6,6]H)(OC)(O)	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[3x5,3x6]C[3x5,6,6]H)(OC)(O)	116.0685	1.330	2	116.0685	1.769	2	115.9738	0.811	32	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[3x5,6,6]C[4x5,6,6]H)(OC)(O)	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[3x5,6,6]C[4x5,6,6]H)(OC)(O)	116.5070	0.000	1	116.5070	0.000	1	115.9738	0.811	32	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(OC)(O)	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(OC)(O)	115.8670	0.000	1	115.8670	0.000	1	115.9738	0.811	32	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[4,5,6]C[5,6]O[5,5])(OC)(O)	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[4,5,6]C[5,6]O[5,5])(OC)(O)	116.1140	0.000	1	116.1140	0.000	1	115.9738	0.811	32	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[5,5,6]2O[5])(OC)(O)	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[5,5,6]2O[5])(OC)(O)	115.1040	0.000	1	115.1040	0.000	1	115.9738	0.811	32	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	116.1543	1.068	15	116.1543	1.140	15	115.9738	0.811	32	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[5,5,6]N[5,6]2)(OC)(O)	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[5,5,6]N[5,6]2)(OC)(O)	116.2780	0.122	2	116.2780	0.015	2	115.9738	0.811	32	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[5,5]C[5,6]2)(OC)(O)	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[5,5]C[5,6]2)(OC)(O)	115.6967	0.116	4	115.6967	0.013	4	115.9738	0.811	32	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[5,6]2N[5,5])(OC)(O)	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[5,6]2N[5,5])(OC)(O)	115.6490	0.000	1	115.6490	0.000	1	115.9738	0.811	32	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[5,6]2O[5,5])(OC)(O)	O(CC[5,5,6]O)(CH3)	C(OC)(H)3	C(C[5,5,6]C[5,6]2O[5,5])(OC)(O)	116.0300	1.822	2	116.0300	3.318	2	115.9738	0.811	32	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[3,5,5]C[5,6a]C[5])(OC)(O)	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[3,5,5]C[5,6a]C[5])(OC)(O)	117.1450	0.000	1	117.1450	0.000	1	115.9497	0.567	86	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[3x5]C[5]2)(OC)(O)	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[3x5]C[5]2)(OC)(O)	116.1363	0.803	6	116.1363	0.645	6	115.9497	0.567	86	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[5,5,6]C[5]N[5])(OC)(O)	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[5,5,6]C[5]N[5])(OC)(O)	115.9140	0.116	4	115.9140	0.013	4	115.9497	0.567	86	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[5,5]2N[5,5])(OC)(O)	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[5,5]2N[5,5])(OC)(O)	115.4760	0.227	3	115.4760	0.051	3	115.9497	0.567	86	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[5,5]C[5]2)(OC)(O)	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[5,5]C[5]2)(OC)(O)	116.6623	0.711	13	116.6623	0.505	13	115.9497	0.567	86	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	115.9154	0.840	8	115.9154	0.706	8	115.9497	0.567	86	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	115.6910	0.662	7	115.6910	0.438	7	115.9497	0.567	86	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[5,5]N[5,5]C[5])(OC)(O)	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[5,5]N[5,5]C[5])(OC)(O)	115.4325	0.844	2	115.4325	0.712	2	115.9497	0.567	86	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	116.0730	0.867	2	116.0730	0.752	2	115.9497	0.567	86	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[5,6a]C[5,5]C[5])(OC)(O)	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]C[5,6a]C[5,5]C[5])(OC)(O)	115.2670	0.000	2	115.2670	0.000	2	115.9497	0.567	86	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]N[5,5,6]C[5,5]2)(OC)(O)	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]N[5,5,6]C[5,5]2)(OC)(O)	114.7860	0.000	1	114.7860	0.000	1	115.9497	0.567	86	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]N[5,5]C[5]2)(OC)(O)	O(CC[5,5]O)(CH3)	C(OC)(H)3	C(C[5,5]N[5,5]C[5]2)(OC)(O)	115.8249	0.685	37	115.8249	0.469	37	115.9497	0.567	86	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6,6]-4:O-2:O-1:	O(CC[5,6,6]O)(CH3)	C(OC)(H)3	C(C[5,6,6]C[4,5,6,6]C[5,5,6,6]H)(OC)(O)	O(CC[5,6,6]O)(CH3)	C(OC)(H)3	C(C[5,6,6]C[4,5,6,6]C[5,5,6,6]H)(OC)(O)	114.7760	0.000	1	114.7760	0.000	1	116.0744	0.668	8	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6,6]-4:O-2:O-1:	O(CC[5,6,6]O)(CH3)	C(OC)(H)3	C(C[5,6,6]C[5,3x6]C[6,6]O[5])(OC)(O)	O(CC[5,6,6]O)(CH3)	C(OC)(H)3	C(C[5,6,6]C[5,3x6]C[6,6]O[5])(OC)(O)	115.9085	0.974	2	115.9085	0.948	2	116.0744	0.668	8	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6,6]-4:O-2:O-1:	O(CC[5,6,6]O)(CH3)	C(OC)(H)3	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(OC)(O)	O(CC[5,6,6]O)(CH3)	C(OC)(H)3	C(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(OC)(O)	115.8215	0.336	2	115.8215	0.113	2	116.0744	0.668	8	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6,6]-4:O-2:O-1:	O(CC[5,6,6]O)(CH3)	C(OC)(H)3	C(C[5,6,6]C[5,6,6]C[3x6]O[5])(OC)(O)	O(CC[5,6,6]O)(CH3)	C(OC)(H)3	C(C[5,6,6]C[5,6,6]C[3x6]O[5])(OC)(O)	116.3990	0.000	1	116.3990	0.000	1	116.0744	0.668	8	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6,6]-4:O-2:O-1:	O(CC[5,6,6]O)(CH3)	C(OC)(H)3	C(C[5,6,6]C[5,6]2C[6,6])(OC)(O)	O(CC[5,6,6]O)(CH3)	C(OC)(H)3	C(C[5,6,6]C[5,6]2C[6,6])(OC)(O)	116.9800	0.000	2	116.9800	0.000	2	116.0744	0.668	8	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[3,5,6]C[5,5,6]C[6])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[3,5,6]C[5,5,6]C[6])(OC)(O)	115.9200	0.000	1	115.9200	0.000	1	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[3,5,6]C[5]C[6])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[3,5,6]C[5]C[6])(OC)(O)	115.6535	1.337	2	115.6535	1.788	2	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[3,5]N[5,6]C[6])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[3,5]N[5,6]C[6])(OC)(O)	116.1080	0.000	1	116.1080	0.000	1	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[3,6]O[5,6]C[5])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[3,6]O[5,6]C[5])(OC)(O)	115.5640	0.000	1	115.5640	0.000	1	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[3x5,6]C[5,6]H)(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[3x5,6]C[5,6]H)(OC)(O)	114.7970	0.000	1	114.7970	0.000	1	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC)(O)	117.4010	0.000	1	117.4010	0.000	1	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]2H)(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]2H)(OC)(O)	115.7330	1.008	9	115.7330	1.017	9	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	115.9372	0.352	5	115.9372	0.124	5	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	115.7004	0.657	13	115.7004	0.432	13	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]C[5,6]C[5])(OC)(O)	116.8186	0.541	5	116.8186	0.292	5	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	116.0071	0.812	40	116.0071	0.659	40	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	115.9146	0.368	5	115.9146	0.135	5	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]C[5,6]S)(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]C[5,6]S)(OC)(O)	116.5390	0.000	1	116.5390	0.000	1	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]C[5]C[6])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]C[5]C[6])(OC)(O)	116.8333	0.859	3	116.8333	0.737	3	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]N[5,6]H)(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5,6]N[5,6]H)(OC)(O)	115.6740	0.539	2	115.6740	0.290	2	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5]C[5,6]2)(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,5]C[5,6]2)(OC)(O)	115.6537	0.165	3	115.6537	0.027	3	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	114.5410	0.000	1	114.5410	0.000	1	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6,6]C[6]O[5])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6,6]C[6]O[5])(OC)(O)	116.3790	0.331	4	116.3790	0.110	4	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6]2C)(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6]2C)(OC)(O)	116.1797	1.015	4	116.1797	1.030	4	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6]2C[5])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6]2C[5])(OC)(O)	113.4010	2.701	2	113.4010	7.296	2	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6]2C[6])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6]2C[6])(OC)(O)	115.7560	0.778	6	115.7560	0.605	6	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6]2C[6a])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6]2C[6a])(OC)(O)	116.2650	0.000	1	116.2650	0.000	1	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	116.0731	0.830	70	116.0731	0.690	70	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6]C[6,6]C[5])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6]C[6,6]C[5])(OC)(O)	116.5030	0.000	1	116.5030	0.000	1	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	115.6105	0.838	2	115.6105	0.702	2	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6]C[6]O[5])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6]C[6]O[5])(OC)(O)	116.2950	0.202	2	116.2950	0.041	2	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6a]C[5,6]C[6])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6a]C[5,6]C[6])(OC)(O)	117.9690	0.000	1	117.9690	0.000	1	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6a]N[5a,6]N[5,6])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5,6a]N[5a,6]N[5,6])(OC)(O)	113.9270	0.000	1	113.9270	0.000	1	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5a,6]C[5,6]O[5])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5a,6]C[5,6]O[5])(OC)(O)	115.4830	0.000	1	115.4830	0.000	1	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5a,6]N[5,6]C[5])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[5a,6]N[5,6]C[5])(OC)(O)	116.7710	0.000	1	116.7710	0.000	1	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[6,6a]C[5,6]N[5])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]C[6,6a]C[5,6]N[5])(OC)(O)	117.2310	0.000	1	117.2310	0.000	1	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	115.9813	0.689	3	115.9813	0.475	3	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]N[5,6]C[5]N[6])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]N[5,6]C[5]N[6])(OC)(O)	115.3165	2.007	2	115.3165	4.030	2	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	115.8830	0.040	2	115.8830	0.002	2	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]O[5,6]C[5]S[6])(OC)(O)	O(CC[5,6]O)(CH3)	C(OC)(H)3	C(C[5,6]O[5,6]C[5]S[6])(OC)(O)	117.1550	0.028	2	117.1550	0.001	2	115.9981	0.784	200	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]B[5]C[5]C[6])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]B[5]C[5]C[6])(OC)(O)	115.7270	0.000	1	115.7270	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]B[5]C[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]B[5]C[5]H)(OC)(O)	115.6753	0.978	6	115.6753	0.957	6	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[3,5]C[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[3,5]C[5]C)(OC)(O)	115.3970	0.042	2	115.3970	0.002	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[3,5]C[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[3,5]C[5]H)(OC)(O)	114.9610	0.100	3	114.9610	0.010	3	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[3,5]C[6a]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[3,5]C[6a]C[5])(OC)(O)	115.9260	0.000	1	115.9260	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[3,5]N[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[3,5]N[5]C)(OC)(O)	115.3960	0.098	2	115.3960	0.010	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[3,5]N[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[3,5]N[5]H)(OC)(O)	115.6790	0.500	3	115.6790	0.250	3	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[3,5]P[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[3,5]P[5]H)(OC)(O)	115.7240	0.000	1	115.7240	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[4,5]C[6a]O[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[4,5]C[6a]O[5])(OC)(O)	115.6935	0.459	2	115.6935	0.211	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[4,5]N[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[4,5]N[5]C)(OC)(O)	116.5190	0.000	1	116.5190	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[4,5]N[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[4,5]N[5]H)(OC)(O)	116.6695	0.252	2	116.6695	0.064	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5,6]2H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5,6]2H)(OC)(O)	114.9650	0.000	1	114.9650	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5,6]C[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5,6]C[5]C)(OC)(O)	116.7070	0.078	2	116.7070	0.006	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5,6]C[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5,6]C[5]H)(OC)(O)	115.8090	0.333	5	115.8090	0.111	5	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]2H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]2H)(OC)(O)	116.6740	0.598	3	116.6740	0.358	3	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5,6]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5,6]C)(OC)(O)	116.4095	0.185	2	116.4095	0.034	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5,6]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5,6]H)(OC)(O)	115.9740	0.000	1	115.9740	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5]2)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5]2)(OC)(O)	116.3593	0.302	3	116.3593	0.091	3	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5]C)(OC)(O)	115.9403	1.107	45	115.9403	1.225	45	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5]Cl)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5]Cl)(OC)(O)	116.5000	0.147	2	116.5000	0.022	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5]H)(OC)(O)	115.8507	0.939	51	115.8507	0.881	51	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5]N)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5]N)(OC)(O)	115.4120	0.000	1	115.4120	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5]O)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[5]O)(OC)(O)	115.9090	0.793	5	115.9090	0.629	5	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[6a]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[6a]C[5])(OC)(O)	114.7415	1.757	2	114.7415	3.088	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]C[6a]N[5])(OC)(O)	115.7350	1.514	4	115.7350	2.293	4	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]N[5,5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]N[5,5]C)(OC)(O)	116.2434	0.612	5	116.2434	0.374	5	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]N[5,5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]N[5,5]H)(OC)(O)	115.8760	0.000	1	115.8760	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]N[5,6]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]N[5,6]C)(OC)(O)	116.8810	0.000	1	116.8810	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]N[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]N[5]C)(OC)(O)	115.7771	1.380	24	115.7771	1.904	24	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]N[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]N[5]H)(OC)(O)	116.1854	1.169	10	116.1854	1.366	10	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]N[6a]O[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]N[6a]O[5])(OC)(O)	116.0180	0.263	2	116.0180	0.069	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]O[5]Br)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]O[5]Br)(OC)(O)	116.3910	0.000	1	116.3910	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]O[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]O[5]C)(OC)(O)	114.3180	3.706	4	114.3180	13.735	4	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]O[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]O[5]H)(OC)(O)	114.3600	0.000	1	114.3600	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]S[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5]S[5]H)(OC)(O)	115.7470	1.325	2	115.7470	1.756	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5a]C[5]O)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5a]C[5]O)(OC)(O)	117.7810	0.000	1	117.7810	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5a]C[6a]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5a]C[6a]C[5])(OC)(O)	115.9835	0.658	2	115.9835	0.433	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5a]C[6a]N[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,5a]C[6a]N[5])(OC)(O)	116.7840	0.000	1	116.7840	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]2C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]2C)(OC)(O)	116.6833	0.765	4	116.6833	0.585	4	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]C[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]C[5]C)(OC)(O)	115.7701	0.907	41	115.7701	0.822	41	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]C[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]C[5]H)(OC)(O)	116.4570	1.331	13	116.4570	1.771	13	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]C[5]O)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]C[5]O)(OC)(O)	115.7585	0.815	8	115.7585	0.665	8	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]C[6a]N[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]C[6a]N[5])(OC)(O)	115.5503	0.543	3	115.5503	0.295	3	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]C[6a]O[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]C[6a]O[5])(OC)(O)	116.9460	0.000	1	116.9460	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]N[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]N[5]C)(OC)(O)	116.1089	0.818	18	116.1089	0.669	18	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]N[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]N[5]H)(OC)(O)	115.9857	0.815	7	115.9857	0.665	7	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]O[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]O[5]C)(OC)(O)	115.7775	0.961	2	115.7775	0.923	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]O[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]O[5]H)(OC)(O)	116.2283	0.644	9	116.2283	0.415	9	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]P[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]P[5]H)(OC)(O)	114.8300	0.000	1	114.8300	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]S[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6]S[5]H)(OC)(O)	116.3090	0.000	1	116.3090	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[3,5]C[6a])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[3,5]C[6a])(OC)(O)	116.0720	0.000	1	116.0720	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	114.7908	0.206	4	114.7908	0.043	4	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5,6]H)(OC)(O)	115.7532	0.630	5	115.7532	0.397	5	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5]C)(OC)(O)	116.2576	0.972	17	116.2576	0.945	17	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5]H)(OC)(O)	116.9535	0.809	8	116.9535	0.655	8	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5]Mo)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5]Mo)(OC)(O)	115.8300	0.000	1	115.8300	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5]O)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5]O)(OC)(O)	115.9537	1.135	6	115.9537	1.288	6	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5]Pd)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5]Pd)(OC)(O)	117.7300	0.000	1	117.7300	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5a]N[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[5a]N[5])(OC)(O)	116.6170	0.752	2	116.6170	0.566	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	116.8125	0.323	2	116.8125	0.104	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	115.7210	0.952	3	115.7210	0.907	3	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]N[5,6a]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]N[5,6a]H)(OC)(O)	116.1120	0.000	1	116.1120	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]N[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]N[5]C)(OC)(O)	116.1480	0.000	1	116.1480	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]N[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]N[5]H)(OC)(O)	116.7010	0.000	1	116.7010	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]O[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]O[5]H)(OC)(O)	116.7670	0.000	1	116.7670	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]O[5]O)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5,6a]O[5]O)(OC)(O)	115.6610	0.000	1	115.6610	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2C)(OC)(O)	116.0257	1.041	318	116.0257	1.083	318	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2Cl)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2Cl)(OC)(O)	116.4250	0.000	1	116.4250	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2Co)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2Co)(OC)(O)	115.7283	0.726	13	115.7283	0.527	13	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2Cr)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2Cr)(OC)(O)	114.6000	2.076	8	114.6000	4.309	8	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2F)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2F)(OC)(O)	116.9170	1.873	3	116.9170	3.507	3	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2Fe)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2Fe)(OC)(O)	115.5014	1.382	29	115.5014	1.911	29	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2H)(OC)(O)	116.1104	1.078	100	116.1104	1.163	100	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2Mo)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2Mo)(OC)(O)	115.5709	0.379	11	115.5709	0.143	11	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2N)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2N)(OC)(O)	115.9385	1.519	11	115.9385	2.308	11	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2N[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2N[5])(OC)(O)	116.3668	0.540	5	116.3668	0.292	5	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2O)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2O)(OC)(O)	116.1261	1.144	19	116.1261	1.308	19	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2O[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2O[5])(OC)(O)	115.7630	0.117	2	115.7630	0.014	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2Re)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2Re)(OC)(O)	115.1235	0.094	2	115.1235	0.009	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2Ru)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2Ru)(OC)(O)	114.9304	0.851	9	114.9304	0.725	9	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2S)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2S)(OC)(O)	115.3991	0.896	7	115.3991	0.803	7	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2V)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2V)(OC)(O)	115.1060	0.000	1	115.1060	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2W)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]2W)(OC)(O)	117.0790	0.000	1	117.0790	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]3)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]3)(OC)(O)	116.0015	1.345	4	116.0015	1.809	4	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]N[5]C)(OC)(O)	115.7086	0.899	83	115.7086	0.808	83	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]N[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]N[5]H)(OC)(O)	116.0109	1.014	190	116.0109	1.029	190	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]N[5]N)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]N[5]N)(OC)(O)	115.1740	0.000	1	115.1740	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]N[5]O)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]N[5]O)(OC)(O)	116.1130	0.194	4	116.1130	0.038	4	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]O[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]O[5]C)(OC)(O)	115.6217	0.877	25	115.6217	0.770	25	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]O[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]O[5]H)(OC)(O)	116.0594	0.756	33	116.0594	0.572	33	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]O[5]O)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]O[5]O)(OC)(O)	117.4640	0.000	1	117.4640	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]P[5]Fe)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]P[5]Fe)(OC)(O)	116.5162	0.616	4	116.5162	0.379	4	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]S[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]S[5]C)(OC)(O)	116.9640	0.185	2	116.9640	0.034	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]S[5]F)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]S[5]F)(OC)(O)	114.6070	0.000	1	114.6070	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]S[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]S[5]H)(OC)(O)	116.1457	0.548	3	116.1457	0.300	3	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5a]C[5]2)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5a]C[5]2)(OC)(O)	117.2350	0.000	1	117.2350	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5a]C[5]N[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5a]C[5]N[5])(OC)(O)	115.8225	0.671	2	115.8225	0.450	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[6a]C[5]2)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[6a]C[5]2)(OC)(O)	116.0275	1.005	15	116.0275	1.010	15	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[6a]C[5]N[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[6a]C[5]N[5])(OC)(O)	115.6253	1.290	24	115.6253	1.665	24	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[6a]C[5]O[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[6a]C[5]O[5])(OC)(O)	115.3906	2.033	7	115.3906	4.134	7	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[6a]C[5]P[5])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[6a]C[5]P[5])(OC)(O)	116.2990	0.000	1	116.2990	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[6a]N[5]2)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[6a]N[5]2)(OC)(O)	115.0970	1.126	3	115.0970	1.267	3	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]Ge[5]N[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]Ge[5]N[5]H)(OC)(O)	117.0810	0.000	2	117.0810	0.000	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,5]C[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,5]C[5]C)(OC)(O)	116.6078	0.826	5	116.6078	0.683	5	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,5]C[5]C[6])(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,5]C[5]C[6])(OC)(O)	116.0460	0.174	2	116.0460	0.030	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,5]C[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,5]C[5]H)(OC)(O)	115.7404	1.080	8	115.7404	1.165	8	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,5a]C[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,5a]C[5]C)(OC)(O)	115.6295	0.262	2	115.6295	0.069	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,5a]C[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,5a]C[5]H)(OC)(O)	116.2020	0.000	1	116.2020	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,6]C[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,6]C[5]C)(OC)(O)	116.4050	0.276	2	116.4050	0.076	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,6]C[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,6]C[5]H)(OC)(O)	115.8187	1.114	16	115.8187	1.241	16	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,6a]C[5]H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5,6a]C[5]H)(OC)(O)	116.3060	1.034	3	116.3060	1.069	3	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5]2C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5]2C)(OC)(O)	116.0965	0.669	6	116.0965	0.448	6	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5]2H)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5]2H)(OC)(O)	115.9480	0.215	2	115.9480	0.046	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5]S[5]C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5]S[5]C)(OC)(O)	115.6417	1.274	6	115.6417	1.622	6	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5a]C[5]2)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[5a]C[5]2)(OC)(O)	116.0460	0.000	1	116.0460	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[6a]C[5]2)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]N[6a]C[5]2)(OC)(O)	116.4590	0.000	1	116.4590	0.000	1	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]S[5]2C)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]S[5]2C)(OC)(O)	115.0510	0.536	2	115.0510	0.287	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]Se[5]C[5]Co)(OC)(O)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]Se[5]C[5]Co)(OC)(O)	118.0935	1.122	2	118.0935	1.259	2	115.9442	1.117	1374	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[3x6]2C)(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[3x6]2C)(OC)(O)	116.0330	0.827	2	116.0330	0.684	2	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	116.0179	0.568	8	116.0179	0.322	8	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	115.9445	1.076	8	115.9445	1.159	8	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	115.7997	0.647	15	115.7997	0.418	15	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[3x6]C[6,6]N)(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[3x6]C[6,6]N)(OC)(O)	116.8470	0.000	1	116.8470	0.000	1	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[3x6]C[6]2)(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[3x6]C[6]2)(OC)(O)	116.0910	0.000	1	116.0910	0.000	1	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[4x6]C[6,6]H)(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[4x6]C[6,6]H)(OC)(O)	115.5145	0.788	2	115.5145	0.622	2	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	115.9850	0.781	3	115.9850	0.611	3	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5,5,6,6]C[6,6]H)(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5,5,6,6]C[6,6]H)(OC)(O)	115.3000	0.000	1	115.3000	0.000	1	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	115.6823	0.847	4	115.6823	0.718	4	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	115.9683	0.867	3	115.9683	0.751	3	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5,6]C[6,6]C[6])(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5,6]C[6,6]C[6])(OC)(O)	114.5240	0.000	1	114.5240	0.000	1	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5,6]C[6,6]O[6])(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5,6]C[6,6]O[6])(OC)(O)	116.5055	0.305	2	116.5055	0.093	2	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5a,6]C[3x6]C[6])(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5a,6]C[3x6]C[6])(OC)(O)	114.9540	0.000	1	114.9540	0.000	1	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5a,6]C[6,6]C[6])(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[5a,6]C[6,6]C[6])(OC)(O)	114.6980	0.000	1	114.6980	0.000	1	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[6,6]2C[6])(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[6,6]2C[6])(OC)(O)	115.5346	1.350	9	115.5346	1.822	9	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[6,6]2H)(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[6,6]2H)(OC)(O)	116.5597	0.835	3	116.5597	0.697	3	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[6,6]C[6]2)(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[6,6]C[6]2)(OC)(O)	115.8845	0.810	117	115.8845	0.656	117	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[6,6]C[6]N[6])(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[6,6]C[6]N[6])(OC)(O)	115.2770	0.000	1	115.2770	0.000	1	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	115.5110	0.225	3	115.5110	0.051	3	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[6,6]O[6]2)(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[6,6]O[6]2)(OC)(O)	116.1950	0.000	1	116.1950	0.000	1	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[6,6a]C[6,6]C[6])(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]C[6,6a]C[6,6]C[6])(OC)(O)	115.8510	0.000	1	115.8510	0.000	1	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]N[3x6]P[3x6]H)(OC)(O)	O(CC[6,6]O)(CH3)	C(OC)(H)3	C(C[6,6]N[3x6]P[3x6]H)(OC)(O)	116.8670	0.000	1	116.8670	0.000	1	115.8651	0.670	189	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[3,6]C[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[3,6]C[6]H)(OC)(O)	116.6560	0.000	1	116.6560	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[3]C[6]2)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[3]C[6]2)(OC)(O)	116.1920	0.000	1	116.1920	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[3x6]C[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[3x6]C[6]H)(OC)(O)	115.7010	0.129	2	115.7010	0.017	2	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[4x6]C[6]C)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[4x6]C[6]C)(OC)(O)	114.7990	0.878	2	114.7990	0.771	2	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,5,6]C[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,5,6]C[6]H)(OC)(O)	117.5015	0.243	2	117.5015	0.059	2	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6,6]C[6,6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6,6]C[6,6]H)(OC)(O)	114.8910	0.000	1	114.8910	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]2C)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]2C)(OC)(O)	116.2820	0.000	1	116.2820	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[5]C[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[5]C[6])(OC)(O)	116.7260	0.000	1	116.7260	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6,6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6,6]H)(OC)(O)	115.8193	0.714	7	115.8193	0.509	7	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6,6]O)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6,6]O)(OC)(O)	116.0580	0.000	1	116.0580	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6]C)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6]C)(OC)(O)	115.7951	0.782	34	115.7951	0.612	34	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6]Fe)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6]Fe)(OC)(O)	115.4430	0.000	1	115.4430	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6]H)(OC)(O)	115.6593	0.831	47	115.6593	0.691	47	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6]O)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]C[6]O)(OC)(O)	115.9845	0.927	13	115.9845	0.859	13	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]O[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5,6]O[6]H)(OC)(O)	116.3280	0.000	1	116.3280	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5]C[6]O[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5]C[6]O[6])(OC)(O)	116.0014	0.977	5	116.0014	0.954	5	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	117.0790	1.043	4	117.0790	1.088	4	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5a,6]C[6]C)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5a,6]C[6]C)(OC)(O)	115.6160	0.773	4	115.6160	0.597	4	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5a,6]C[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5a,6]C[6]H)(OC)(O)	116.8337	1.720	4	116.8337	2.958	4	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5a,6]C[6]N)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5a,6]C[6]N)(OC)(O)	116.1500	0.000	1	116.1500	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	115.0970	1.076	3	115.0970	1.158	3	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5a]C[6]2)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[5a]C[6]2)(OC)(O)	116.8180	0.000	1	116.8180	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]2H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]2H)(OC)(O)	116.7800	0.000	1	116.7800	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	115.6853	0.487	6	115.6853	0.237	6	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]C[6]C)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]C[6]C)(OC)(O)	115.8635	0.965	64	115.8635	0.931	64	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]C[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]C[6]H)(OC)(O)	115.8402	0.849	45	115.8402	0.721	45	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]C[6]O)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]C[6]O)(OC)(O)	116.6522	0.722	5	116.6522	0.521	5	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]C[6]S)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]C[6]S)(OC)(O)	114.9570	0.000	1	114.9570	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]N[5,6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]N[5,6]H)(OC)(O)	114.5065	0.035	2	114.5065	0.001	2	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]N[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]N[6]H)(OC)(O)	116.1000	1.451	2	116.1000	2.105	2	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]N[6]O)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6]N[6]O)(OC)(O)	116.3410	0.000	1	116.3410	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]2C)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]2C)(OC)(O)	115.8672	0.559	6	115.8672	0.312	6	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]2C[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]2C[6])(OC)(O)	116.6990	0.000	1	116.6990	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]2H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]2H)(OC)(O)	115.3235	0.653	2	115.3235	0.426	2	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	115.6325	1.024	4	115.6325	1.048	4	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	116.1163	1.114	3	116.1163	1.242	3	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6,6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6,6]H)(OC)(O)	116.7770	0.000	1	116.7770	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6]C)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6]C)(OC)(O)	116.2190	0.850	20	116.2190	0.722	20	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6]Cl)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6]Cl)(OC)(O)	117.0390	0.000	1	117.0390	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6]H)(OC)(O)	115.7389	0.869	12	115.7389	0.754	12	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6]N)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6]N)(OC)(O)	116.4277	0.683	3	116.4277	0.467	3	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6]O)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6]O)(OC)(O)	116.2085	0.934	8	116.2085	0.872	8	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6a]C[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6a]C[6])(OC)(O)	115.4200	0.000	1	115.4200	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	116.2807	0.532	4	116.2807	0.283	4	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]O[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6,6a]O[6]H)(OC)(O)	114.7600	0.000	1	114.7600	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2Br)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2Br)(OC)(O)	115.5050	1.167	3	115.5050	1.362	3	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2C)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2C)(OC)(O)	115.9344	0.901	145	115.9344	0.812	145	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2Cl)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2Cl)(OC)(O)	115.8480	0.663	2	115.8480	0.440	2	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2Cr)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2Cr)(OC)(O)	115.9270	0.000	1	115.9270	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2F)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2F)(OC)(O)	115.0446	0.215	5	115.0446	0.046	5	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2H)(OC)(O)	115.9964	1.005	108	115.9964	1.009	108	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2N)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2N)(OC)(O)	116.0717	0.916	14	116.0717	0.840	14	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2O)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2O)(OC)(O)	115.6608	0.744	12	115.6608	0.554	12	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2Ru)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2Ru)(OC)(O)	116.2670	3.054	3	116.2670	9.325	3	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2S)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]2S)(OC)(O)	114.1550	0.000	1	114.1550	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6]C)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6]C)(OC)(O)	116.5077	0.691	15	116.5077	0.478	15	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6]H)(OC)(O)	115.7982	0.913	54	115.7982	0.833	54	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6]N)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6]N)(OC)(O)	116.0110	0.000	1	116.0110	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6]O)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]N[6]O)(OC)(O)	116.8140	0.641	2	116.8140	0.410	2	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]O[6]C)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]O[6]C)(OC)(O)	115.7527	0.470	11	115.7527	0.221	11	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]O[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]O[6]H)(OC)(O)	116.1772	0.784	13	116.1772	0.615	13	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]O[6]N)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]O[6]N)(OC)(O)	115.5925	1.181	4	115.5925	1.396	4	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]O[6]O)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]O[6]O)(OC)(O)	116.2004	1.003	10	116.2004	1.005	10	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]O[6]S)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]O[6]S)(OC)(O)	117.2130	0.000	1	117.2130	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]S[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6]S[6]H)(OC)(O)	116.2967	0.310	3	116.2967	0.096	3	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6a]C[6]2)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6a]C[6]2)(OC)(O)	115.6310	0.586	12	115.6310	0.343	12	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6a]C[6]N[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6a]C[6]N[6])(OC)(O)	114.9597	0.553	3	114.9597	0.306	3	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6a]C[6]O[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]C[6a]C[6]O[6])(OC)(O)	115.8816	0.279	5	115.8816	0.078	5	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[3,6]C[6a]C[6])(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[3,6]C[6a]C[6])(OC)(O)	117.2150	0.000	1	117.2150	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[4,6]C[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[4,6]C[6]H)(OC)(O)	115.3380	0.000	1	115.3380	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[5,6]C[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[5,6]C[6]H)(OC)(O)	116.4148	0.873	6	116.4148	0.762	6	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[5a,6]C[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[5a,6]C[6]H)(OC)(O)	116.2305	0.199	2	116.2305	0.039	2	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[5a,6]C[6]O)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[5a,6]C[6]O)(OC)(O)	114.7880	0.000	1	114.7880	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[6,6]C[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[6,6]C[6]H)(OC)(O)	115.0362	1.083	4	115.0362	1.174	4	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[6]2C)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]N[6]2C)(OC)(O)	115.3920	0.000	1	115.3920	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]Si[6]C[6]H)(OC)(O)	O(CC[6]O)(CH3)	C(OC)(H)3	C(C[6]Si[6]C[6]H)(OC)(O)	115.3170	0.000	1	115.3170	0.000	1	115.9159	0.838	776	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	Si[3x6]-4:O-2:O-1:	O(CSi[3x6]O)(CH3)	C(OC)(H)3	C(Si[3x6]Si[6,6]3)(OC)(O)	O(CSi[3x6]O)(CH3)	C(OC)(H)3	C(Si[3x6]Si[6,6]3)(OC)(O)	115.4160	0.000	1	115.4160	0.000	1	115.4160	0.000	1	115.9201	0.927	3070	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:N-2:O-2:	O(CC[3]N)(CH3)	C(OC)(H)3	C(C[3]C[6a]C[3]O[3])(NS)(OC)	O(CC[3]N)(CH3)	C(OC)(H)3	C(C[3]C[6a]C[3]O[3])(NS)(OC)	117.4730	0.000	1	117.4730	0.000	1	117.4730	0.000	1	116.4429	0.821	16	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:O-2:O-2:	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]2C)(OSn)(OC)	O(CC[3]O)(CH3)	C(OC)(H)3	C(C[3]C[3]2C)(OSn)(OC)	116.9860	0.392	2	116.9860	0.153	2	116.9860	0.153	2	116.4429	0.821	16	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:O-2:O-2:	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]2Ir)(OIr)(OC)	O(CC[4]O)(CH3)	C(OC)(H)3	C(C[4]C[4]2Ir)(OIr)(OC)	117.2515	1.191	2	117.2515	1.420	2	117.2515	1.420	2	116.4429	0.821	16	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:N-2:O-2:	O(CC[5]N)(CH3)	C(OC)(H)3	C(C[5]C[5]2Fe)(NC[6a])(OC)	O(CC[5]N)(CH3)	C(OC)(H)3	C(C[5]C[5]2Fe)(NC[6a])(OC)	116.7820	0.000	1	116.7820	0.000	1	115.9813	0.349	4	116.4429	0.821	16	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:N-2:O-2:	O(CC[5]N)(CH3)	C(OC)(H)3	C(C[5]C[5]O[5]C)(NH)(OC)	O(CC[5]N)(CH3)	C(OC)(H)3	C(C[5]C[5]O[5]C)(NH)(OC)	115.7143	0.310	3	115.7143	0.096	3	115.9813	0.349	4	116.4429	0.821	16	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:2:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5]-4:O-2:O-2:	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]N[5]H)(OFe)(OC)	O(CC[5]O)(CH3)	C(OC)(H)3	C(C[5]C[5]N[5]H)(OFe)(OC)	116.1734	0.947	7	116.1734	0.896	7	116.1734	0.896	7	116.4429	0.821	16	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3]-4:C-3:O-2:	O(CC[3]C)(CH3)	C(OC)(H)3	C(C[3]C[3]2H)(CC[6]C)(OC)	O(CC[3]C)(CH3)	C(OC)(H)3	C(C[3]C[3]2H)(CC[6]C)(OC)	114.9100	0.465	2	114.9100	0.216	2	114.9100	0.216	2	115.3623	0.722	3	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	4:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[4]-4:C-3:O-2:	O(CC[4]C)(CH3)	C(OC)(H)3	C(C[4]C[4,6]C[4]O)(CHH)(OC)	O(CC[4]C)(CH3)	C(OC)(H)3	C(C[4]C[4,6]C[4]O)(CHH)(OC)	116.2670	0.000	1	116.2670	0.000	1	116.2670	0.000	1	115.3623	0.722	3	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	5:2:1:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[3,3,5,5x6]-5:O-2:O-1:	O(CC[3,3,5,5x6]O)(CH3)	C(OC)(H)3	C(C[3,3,5,5x6]B[4x3,3x5,12x6]B[3x3,5,5,9x6]B[5x3,5,5,7x6]Ru)(OC)(O)	O(CC[3,3,5,5x6]O)(CH3)	C(OC)(H)3	C(C[3,3,5,5x6]B[4x3,3x5,12x6]B[3x3,5,5,9x6]B[5x3,5,5,7x6]Ru)(OC)(O)	116.0890	0.830	2	116.0890	0.689	2	116.0890	0.689	2	116.0890	0.689	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:1:1:1:	6:3:2:	C-3:C-4:	O-2:H-1:H-1:H-1:	C[5x3,5x5,20x6]-6:C-3:O-2:	O(CC[5x3,5x5,20x6]C)(CH3)	C(OC)(H)3	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCH)(OC)	O(CC[5x3,5x5,20x6]C)(CH3)	C(OC)(H)3	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCH)(OC)	118.2310	0.000	1	118.2310	0.000	1	118.2310	0.000	1	118.2310	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:2:1:1:	3:2:1:	C-3:C-4:	C-2:O-2:H-1:H-1:	C[5,6]-3:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CC)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CC)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	116.9025	0.851	2	116.9025	0.724	2	116.9025	0.724	2	115.9776	0.825	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:2:1:1:	3:2:1:	C-3:C-4:	C-2:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CC)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	115.4495	0.617	2	115.4495	0.381	2	115.7249	0.691	14	115.9776	0.825	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:2:1:1:	3:2:1:	C-3:C-4:	C-2:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.7074	0.888	11	115.7074	0.789	11	115.7249	0.691	14	115.9776	0.825	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:2:1:1:	3:2:1:	C-3:C-4:	C-2:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CN)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CN)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.4680	0.000	1	116.4680	0.000	1	115.7249	0.691	14	115.9776	0.825	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:2:1:1:	3:2:1:	C-3:C-4:	O-2:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CHHO)	C(OC)2(H)2	C(C[5]N[4,5]C[5])(OC)(O)	O(CC[5]O)(CHHO)	C(OC)2(H)2	C(C[5]N[4,5]C[5])(OC)(O)	116.1280	0.000	1	116.1280	0.000	1	116.1280	0.000	1	115.9776	0.825	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:2:1:1:	3:2:1:	C-3:C-4:	O-2:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CHHO)	C(OC)2(H)2	C(C[6a]C[6a,6a]2)(OC)(O)	O(CC[6a]O)(CHHO)	C(OC)2(H)2	C(C[6a]C[6a,6a]2)(OC)(O)	115.2780	0.676	2	115.2780	0.457	2	116.1486	1.004	9	115.9776	0.825	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:2:1:1:	3:2:1:	C-3:C-4:	O-2:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CHHO)	C(OC)2(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CHHO)	C(OC)2(H)2	C(C[6a]C[6a]2)(OC)(O)	116.3973	0.968	7	116.3973	0.937	7	116.1486	1.004	9	115.9776	0.825	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:2:1:1:	4:2:1:	C-3:C-4:	C-2:O-2:H-1:H-1:	C[3,5,5,6]-4:O-2:O-1:	O(CC[3,5,5,6]O)(CCHH)	C(CC)(OC)(H)2	C(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[4x5,6])(OC)(O)	O(CC[3,5,5,6]O)(CCHH)	C(CC)(OC)(H)2	C(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[4x5,6])(OC)(O)	113.3740	0.000	1	113.3740	0.000	1	113.3740	0.000	1	113.8017	0.169	3	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:2:1:1:	4:2:1:	C-3:C-4:	C-2:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CC)(OC)(H)2	C(C[3]C[3,6]2H)(OC)(O)	O(CC[3]O)(CCHH)	C(CC)(OC)(H)2	C(C[3]C[3,6]2H)(OC)(O)	114.1940	0.000	1	114.1940	0.000	1	114.1940	0.000	1	113.8017	0.169	3	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	2:2:1:1:	4:2:1:	C-3:C-4:	C-2:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CC)(OC)(H)2	C(C[6]C[6]O[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CC)(OC)(H)2	C(C[6]C[6]O[6]H)(OC)(O)	113.8370	0.000	1	113.8370	0.000	1	113.8370	0.000	1	113.8017	0.169	3	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CCH)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	O(CC[6]O)(CCHH)	C(CCH)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	117.3730	0.000	1	117.3730	0.000	1	115.8853	1.744	3	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CCO)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	O(CC[6]O)(CCHH)	C(CCO)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	115.4310	0.000	1	115.4310	0.000	1	115.8853	1.744	3	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CC[6a]O)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	O(CC[6]O)(CCHH)	C(CC[6a]O)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	114.8520	0.000	1	114.8520	0.000	1	115.8853	1.744	3	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCC)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CCC)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.7582	1.165	11	115.7582	1.357	11	115.7712	1.012	79	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CCH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.8949	0.635	10	115.8949	0.403	10	115.7712	1.012	79	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCO)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CCO)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	117.8940	0.000	1	117.8940	0.000	1	115.7712	1.012	79	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CCO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.8985	1.609	2	115.8985	2.588	2	115.7712	1.012	79	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[5]I)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[5]I)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.5400	0.000	1	116.5400	0.000	1	115.7712	1.012	79	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[5a]O)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[5a]O)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	114.4663	0.485	4	114.4663	0.236	4	115.7712	1.012	79	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[6a]C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[6a]C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.8143	0.411	4	116.8143	0.169	4	115.7712	1.012	79	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[6a]O)(OC)(H)2	C(C[6a]C[6a,6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[6a]O)(OC)(H)2	C(C[6a]C[6a,6a]2)(OC)(O)	115.8170	0.000	1	115.8170	0.000	1	115.7712	1.012	79	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[6a]O)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[6a]O)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	114.1270	0.173	2	114.1270	0.030	2	115.7712	1.012	79	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[6a]O)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[6a]O)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.8126	0.896	32	115.8126	0.803	32	115.7712	1.012	79	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[6a]O)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[6a]O)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	116.3920	0.000	1	116.3920	0.000	1	115.7712	1.012	79	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CNO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CNO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.3371	0.682	8	115.3371	0.465	8	115.7712	1.012	79	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(COO)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(COO)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	115.0230	0.000	1	115.0230	0.000	1	115.7712	1.012	79	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(COO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(COO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	118.0950	0.000	1	118.0950	0.000	1	115.7712	1.012	79	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCHH)	C(CCH)(OC)(H)2	C(N[5]C[5,6a]C[5,5])(OC)(O)	O(CN[5]O)(CCHH)	C(CCH)(OC)(H)2	C(N[5]C[5,6a]C[5,5])(OC)(O)	115.3240	0.000	1	115.3240	0.000	1	115.3240	0.000	1	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	3:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CCHH)	C(CCH)(OC)(H)2	C(N[6]C[6]2)(OC)(O)	O(CN[6]O)(CCHH)	C(CCH)(OC)(H)2	C(N[6]C[6]2)(OC)(O)	113.7050	0.000	1	113.7050	0.000	1	113.7050	0.000	1	115.7453	1.047	84	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	4:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CCH)(OC)(H)2	C(C[3]C[3]2Pd)(OC)(O)	O(CC[3]O)(CCHH)	C(CCH)(OC)(H)2	C(C[3]C[3]2Pd)(OC)(O)	115.4507	0.531	4	115.4507	0.281	4	115.3375	0.470	8	115.9079	1.352	21	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	4:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CCH)(OC)(H)2	C(C[3]C[3]3)(OC)(O)	O(CC[3]O)(CCHH)	C(CCH)(OC)(H)2	C(C[3]C[3]3)(OC)(O)	115.2242	0.884	4	115.2242	0.782	4	115.3375	0.470	8	115.9079	1.352	21	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	4:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CCH)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	O(CC[5,6]O)(CCHH)	C(CCH)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6,6]H)(OC)(O)	116.3290	0.000	1	116.3290	0.000	1	116.3290	0.000	1	115.9079	1.352	21	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	4:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CCH)(OC)(H)2	C(C[5]C[5,5]C[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CCH)(OC)(H)2	C(C[5]C[5,5]C[5]H)(OC)(O)	117.3690	0.000	1	117.3690	0.000	1	116.3218	2.091	6	115.9079	1.352	21	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	4:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CCH)(OC)(H)2	C(C[5]C[5,6a]C[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CCH)(OC)(H)2	C(C[5]C[5,6a]C[5]C)(OC)(O)	117.9070	0.000	1	117.9070	0.000	1	116.3218	2.091	6	115.9079	1.352	21	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	4:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CCH)(OC)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CCH)(OC)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	114.0530	0.000	1	114.0530	0.000	1	116.3218	2.091	6	115.9079	1.352	21	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	4:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CC[6a]O)(OC)(H)2	C(C[5]C[5]N[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CC[6a]O)(OC)(H)2	C(C[5]C[5]N[5]H)(OC)(O)	115.5120	0.000	1	115.5120	0.000	1	116.3218	2.091	6	115.9079	1.352	21	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	4:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CHH)(OC)(H)2	C(C[5]C[5,6]C[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CHH)(OC)(H)2	C(C[5]C[5,6]C[5]C)(OC)(O)	117.2310	0.000	1	117.2310	0.000	1	116.3218	2.091	6	115.9079	1.352	21	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	4:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CHH)(OC)(H)2	C(C[5]C[5]N[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CHH)(OC)(H)2	C(C[5]C[5]N[5]H)(OC)(O)	115.8590	0.000	1	115.8590	0.000	1	116.3218	2.091	6	115.9079	1.352	21	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	4:2:1:	C-3:C-4:	C-3:O-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CCHH)	C(COO)(OC)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	O(CC[6,6]O)(CCHH)	C(COO)(OC)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	117.3005	0.337	2	117.3005	0.114	2	117.3005	0.114	2	115.9079	1.352	21	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	4:2:1:	C-3:C-4:	C[6a]-3:O-2:H-1:H-1:	C[3x5,6]-4:O-2:O-1:	O(CC[3x5,6]O)(CC[6a]HH)	C(C[6a]C[6a]2)(OC)(H)2	C(C[3x5,6]C[3x5,6,6]C[4,5,5,6]O[5,5])(OC)(O)	O(CC[3x5,6]O)(CC[6a]HH)	C(C[6a]C[6a]2)(OC)(H)2	C(C[3x5,6]C[3x5,6,6]C[4,5,5,6]O[5,5])(OC)(O)	115.1060	0.000	1	115.1060	0.000	1	115.1060	0.000	1	115.9079	1.352	21	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	4:2:1:	C-3:C-4:	C[6a]-3:O-2:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CC[6a]HH)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(OC)(O)	O(CC[5,5,6]O)(CC[6a]HH)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(OC)(O)	117.5880	0.000	1	117.5880	0.000	1	115.7997	2.405	3	115.9079	1.352	21	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:2:1:1:	4:2:1:	C-3:C-4:	C[6a]-3:O-2:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CC[6a]HH)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CC[6a]HH)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	114.9055	0.112	2	114.9055	0.013	2	115.7997	2.405	3	115.9079	1.352	21	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:3:2:1:	4:2:1:	C-3:C-4:	C[6a]-3:C-3:O-2:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CC[6a]CH)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CC[6a]CH)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	117.2240	0.000	1	117.2240	0.000	1	117.2240	0.000	1	117.0650	0.051	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:3:2:1:	4:2:1:	C-3:C-4:	C[6a]-3:C[6a]-3:O-2:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CC[6a]2H)	C(C[6a]C[6a]2)2(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CC[6a]2H)	C(C[6a]C[6a]2)2(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	116.9060	0.000	1	116.9060	0.000	1	116.9060	0.000	1	117.0650	0.051	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:4:2:1:	3:2:1:	C-3:C-4:	C-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[6a]O)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[6a]O)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	115.4910	0.232	2	115.4910	0.054	2	115.0080	0.727	3	115.0132	0.485	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:4:2:1:	3:2:1:	C-3:C-4:	C-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[6a]O)(CHHN)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[6a]O)(CHHN)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	114.0420	0.000	1	114.0420	0.000	1	115.0080	0.727	3	115.0132	0.485	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:4:2:1:	3:2:1:	C-3:C-4:	C-3:C-4:O-2:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CCCH)	C(CC[6a]O)(CH3)(OC)(H)	C(N[6]C[6]2)(OC)(O)	O(CN[6]O)(CCCH)	C(CC[6a]O)(CH3)(OC)(H)	C(N[6]C[6]2)(OC)(O)	115.0290	0.000	1	115.0290	0.000	1	115.0290	0.000	1	115.0132	0.485	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:4:2:1:	4:2:1:	C-3:C-4:	C[6a]-3:C-4:O-2:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CC[6a]CH)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CC[6a]CH)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	115.4290	1.144	2	115.4290	1.309	2	115.4290	1.309	2	115.4290	1.309	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	3:4:4:2:	3:3:2:	C-3:C-4:	C-3:C-4:C-4:O-2:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CC3)	C(CN[5]O)(CH3)2(OC)	C(C[6a]C[6a]2)(CC[5]C)(OC)	O(CC[6a]C)(CC3)	C(CN[5]O)(CH3)2(OC)	C(C[6a]C[6a]2)(CC[5]C)(OC)	117.9685	2.119	2	117.9685	4.491	2	117.9685	4.491	2	117.9685	4.491	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4]-3:O-2:O-1:	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4,4]C[4])(OC)(O)	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4,4]C[4])(OC)(O)	114.8450	0.000	1	114.8450	0.000	1	115.4462	0.559	5	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4]-3:O-2:O-1:	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4,5,6]C[4])(OC)(O)	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4,5,6]C[4])(OC)(O)	115.8437	0.724	3	115.8437	0.525	3	115.4462	0.559	5	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4]-3:O-2:O-1:	O(CC[4]O)(CCHH)	C(CHHN)(OC)(H)2	C(C[4]C[4]2)(OC)(O)	O(CC[4]O)(CCHH)	C(CHHN)(OC)(H)2	C(C[4]C[4]2)(OC)(O)	114.8550	0.000	1	114.8550	0.000	1	115.4462	0.559	5	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4]-3:O-2:Se-1:	O(CC[4]Se)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4,5,6]C[4])(OC)(Se)	O(CC[4]Se)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4,5,6]C[4])(OC)(Se)	121.8800	0.000	1	121.8800	0.000	1	121.8800	0.000	1	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-3:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	117.2567	1.603	3	117.2567	2.570	3	117.2360	1.715	4	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-3:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	117.1740	0.000	1	117.1740	0.000	1	117.2360	1.715	4	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CF3)(OC)(H)2	C(C[5]C[5]2)(OC)(O)	O(CC[5]O)(CCHH)	C(CF3)(OC)(H)2	C(C[5]C[5]2)(OC)(O)	115.8940	0.000	1	115.8940	0.000	1	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[3,5]C[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[3,5]C[5])(OC)(O)	117.3280	0.000	1	117.3280	0.000	1	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[3,5]N[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[3,5]N[5])(OC)(O)	114.5110	0.000	1	114.5110	0.000	1	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[4,5,6]C[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[4,5,6]C[5])(OC)(O)	117.2750	0.000	1	117.2750	0.000	1	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5,6,6]C[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5,6,6]C[5])(OC)(O)	117.3590	0.000	1	117.3590	0.000	1	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]C[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]C[5])(OC)(O)	117.0360	1.063	25	117.0360	1.130	25	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]N[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]N[5])(OC)(O)	117.1317	0.275	3	117.1317	0.076	3	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]P[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]P[5])(OC)(O)	115.8125	0.084	2	115.8125	0.007	2	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]C[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]C[5])(OC)(O)	116.4388	1.054	11	116.4388	1.110	11	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]N[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]N[5])(OC)(O)	114.8930	0.000	1	114.8930	0.000	1	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]C[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]C[5])(OC)(O)	117.1230	0.000	1	117.1230	0.000	1	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]N[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]N[5])(OC)(O)	115.6675	0.452	2	115.6675	0.204	2	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2)(OC)(O)	116.5981	1.375	110	116.5981	1.891	110	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]N[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]N[5])(OC)(O)	116.0338	1.151	31	116.0338	1.324	31	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]O[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]O[5])(OC)(O)	115.5530	0.000	1	115.5530	0.000	1	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]P[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]P[5])(OC)(O)	115.7690	0.865	2	115.7690	0.749	2	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]S[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]S[5])(OC)(O)	116.3206	0.817	5	116.3206	0.668	5	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5,6]C[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5,6]C[5])(OC)(O)	115.8508	0.771	4	115.8508	0.594	4	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5,6a]C[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5,6a]C[5])(OC)(O)	118.3280	0.000	1	118.3280	0.000	1	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5]2)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5]2)(OC)(O)	116.6704	0.643	7	116.6704	0.414	7	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5]P[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5]P[5])(OC)(O)	116.7310	0.000	1	116.7310	0.000	1	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5]S[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5]S[5])(OC)(O)	115.9230	0.293	2	115.9230	0.086	2	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]Se[5]C[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]Se[5]C[5])(OC)(O)	113.7260	0.000	1	113.7260	0.000	1	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[5]C[5]2)(OC)(O)	O(CC[5]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[5]C[5]2)(OC)(O)	115.7665	0.500	2	115.7665	0.250	2	116.4943	1.561	217	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CC3)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CC3)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	118.1130	0.393	2	118.1130	0.155	2	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[5a]C[5a,6a]C[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[5a]C[5a,6a]C[5a])(OC)(O)	116.2595	0.438	2	116.2595	0.192	2	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[5a]C[5a]2)(OC)(O)	O(CC[5a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[5a]C[5a]2)(OC)(O)	116.9210	0.000	1	116.9210	0.000	1	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	116.8760	0.000	1	116.8760	0.000	1	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[5a]C[5a]O[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[5a]C[5a]O[5a])(OC)(O)	115.6220	0.000	1	115.6220	0.000	1	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CFFH)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CFFH)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	115.1700	0.000	1	115.1700	0.000	1	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5,5a,6]N[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5,5a,6]N[5a])(OC)(O)	115.7560	0.058	2	115.7560	0.003	2	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5,5a]C[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5,5a]C[5a])(OC)(O)	116.3705	0.449	4	116.3705	0.201	4	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	117.6317	1.972	3	117.6317	3.889	3	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5,5a]N[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5,5a]N[5a])(OC)(O)	117.0120	0.000	1	117.0120	0.000	1	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,5a]C[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,5a]C[5a])(OC)(O)	117.3120	0.000	1	117.3120	0.000	1	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,5a]N[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,5a]N[5a])(OC)(O)	118.3250	0.000	2	118.3250	0.000	2	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6]2)(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6]2)(OC)(O)	115.9455	0.695	2	115.9455	0.483	2	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6]C[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6]C[5a])(OC)(O)	116.7558	1.233	8	116.7558	1.521	8	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6]N[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6]N[5a])(OC)(O)	116.7197	0.953	15	116.7197	0.907	15	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6]S[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6]S[5a])(OC)(O)	116.2160	0.000	1	116.2160	0.000	1	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6a]2)(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6a]2)(OC)(O)	116.2810	0.594	2	116.2810	0.353	2	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	115.8490	1.575	2	115.8490	2.482	2	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6a]C[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6a]C[5a])(OC)(O)	116.5493	0.866	60	116.5493	0.750	60	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6a]N[5a,6a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6a]N[5a,6a])(OC)(O)	116.4290	0.000	1	116.4290	0.000	1	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6a]N[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a,6a]N[5a])(OC)(O)	115.6845	2.732	8	115.6845	7.465	8	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a]2)(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a]2)(OC)(O)	116.6990	0.986	187	116.6990	0.973	187	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	116.3501	1.118	234	116.3501	1.250	234	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a]O[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a]O[5a])(OC)(O)	116.1246	0.810	14	116.1246	0.656	14	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a]S[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a]S[5a])(OC)(O)	116.1360	1.073	57	116.1360	1.150	57	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]N[5a,5a]N[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]N[5a,5a]N[5a])(OC)(O)	117.7640	0.000	1	117.7640	0.000	1	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]N[5a,6]C[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]N[5a,6]C[5a])(OC)(O)	117.6540	0.779	3	117.6540	0.606	3	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]N[5a,6a]C[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]N[5a,6a]C[5a])(OC)(O)	115.9453	0.801	7	115.9453	0.641	7	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]N[5a]2)(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]N[5a]2)(OC)(O)	116.7065	1.211	6	116.7065	1.467	6	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]N[5a]O[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]N[5a]O[5a])(OC)(O)	115.3905	0.924	2	115.3905	0.854	2	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CHHN)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CHHN)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	116.1500	0.583	3	116.1500	0.340	3	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CHHN)(OC)(H)2	C(C[5a]C[5a]S[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CHHN)(OC)(H)2	C(C[5a]C[5a]S[5a])(OC)(O)	117.4470	0.000	1	117.4470	0.000	1	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[5a]C[5a,6a]C[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[5a]C[5a,6a]C[5a])(OC)(O)	116.7390	0.000	1	116.7390	0.000	1	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	117.7090	0.000	1	117.7090	0.000	1	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[5a]C[5a]S[5a])(OC)(O)	O(CC[5a]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[5a]C[5a]S[5a])(OC)(O)	114.6410	0.000	1	114.6410	0.000	1	116.4714	1.191	638	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6,6]-3:O-2:O-1:	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[3x6]C[6,6])(OC)(O)	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[3x6]C[6,6])(OC)(O)	117.0270	0.615	2	117.0270	0.378	2	117.0270	0.378	2	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:H-1:	O(CC[6]H)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2)(OC)(H)	O(CC[6]H)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2)(OC)(H)	114.7000	0.000	1	114.7000	0.000	1	114.7000	0.000	1	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CCCH)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	O(CC[6]O)(CCHH)	C(CCCH)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	116.7687	0.572	8	116.7687	0.327	8	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	O(CC[6]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	116.5050	0.929	6	116.5050	0.863	6	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6]C[6]N[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6]C[6]N[6])(OC)(O)	117.9090	0.000	1	117.9090	0.000	1	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]C[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]C[6])(OC)(O)	117.0669	1.147	17	117.0669	1.317	17	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5a,6]C[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5a,6]C[6])(OC)(O)	115.2912	1.692	6	115.2912	2.863	6	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6]C[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6]C[6])(OC)(O)	116.7406	0.652	14	116.7406	0.425	14	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6]N[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6]N[6])(OC)(O)	116.2070	0.414	2	116.2070	0.172	2	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]C[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]C[6])(OC)(O)	116.5899	0.830	11	116.5899	0.689	11	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]N[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]N[6])(OC)(O)	115.7570	0.000	1	115.7570	0.000	1	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	116.6147	1.123	432	116.6147	1.262	432	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]N[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]N[6])(OC)(O)	115.9722	1.154	24	115.9722	1.332	24	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]O[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]O[6])(OC)(O)	115.9783	1.029	8	115.9783	1.059	8	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]S[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]S[6])(OC)(O)	116.6463	0.796	3	116.6463	0.634	3	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[3x6]C[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[3x6]C[6])(OC)(O)	117.2720	0.000	1	117.2720	0.000	1	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[5,6]C[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[5,6]C[6])(OC)(O)	115.4980	0.397	2	115.4980	0.158	2	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[5a,6]C[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[5a,6]C[6])(OC)(O)	116.3100	0.000	1	116.3100	0.000	1	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[6]2)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[6]2)(OC)(O)	117.2940	0.000	1	117.2940	0.000	1	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[6]O[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[6]O[6])(OC)(O)	116.0375	0.021	2	116.0375	0.000	2	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CHHN)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	O(CC[6]O)(CCHH)	C(CHHN)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	117.4513	1.782	3	117.4513	3.175	3	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[6]C[6,6a]C[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[6]C[6,6a]C[6])(OC)(O)	116.8550	0.000	1	116.8550	0.000	1	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	O(CC[6]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	117.4602	1.322	13	117.4602	1.747	13	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[6]C[6]N[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[6]C[6]N[6])(OC)(O)	116.0880	0.222	2	116.0880	0.049	2	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CN[5]HH)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	O(CC[6]O)(CCHH)	C(CN[5]HH)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	114.9135	0.890	2	114.9135	0.793	2	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCHH)	C(CN[6a]HH)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	O(CC[6]O)(CCHH)	C(CN[6a]HH)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	116.5160	0.263	4	116.5160	0.069	4	116.5927	1.274	565	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-3:O-2:Se-1:	O(CC[6]Se)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2)(OC)(Se)	O(CC[6]Se)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2)(OC)(Se)	121.0020	0.000	1	121.0020	0.000	1	121.0020	0.000	1	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CB[5]C[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CB[5]C[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.4890	0.000	1	115.4890	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CBrCH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CBrCH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.4380	0.057	2	117.4380	0.003	2	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CBrHH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CBrHH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.3410	0.000	1	115.3410	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC3)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC3)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.9720	1.658	5	117.9720	2.749	5	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCCH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CCCH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.2221	1.351	13	116.2221	1.825	13	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCCO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CCCO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.5883	1.283	3	115.5883	1.647	3	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCFH)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CCFH)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	115.8340	0.000	1	115.8340	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCFH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CCFH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.1835	1.216	4	117.1835	1.479	4	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[5,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[5,6a]C[6a])(OC)(O)	116.1500	0.000	1	116.1500	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6,6a]C[6a])(OC)(O)	116.7280	0.000	1	116.7280	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6a,6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6a,6a]2)(OC)(O)	117.4347	0.327	3	117.4347	0.107	3	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	116.6131	0.989	14	116.6131	0.978	14	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.3539	1.336	109	116.3539	1.784	109	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	117.1785	2.756	2	117.1785	7.593	2	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCHN)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CCHN)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.3614	0.510	5	117.3614	0.261	5	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCHO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CCHO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.4432	1.057	22	116.4432	1.118	22	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCNN)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CCNN)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.0300	0.000	1	115.0300	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[3]HH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[3]HH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.8812	0.403	5	115.8812	0.162	5	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[3]HO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[3]HO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.1260	0.000	1	116.1260	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[4,6]CC)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[4,6]CC)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.7270	0.000	1	116.7270	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[5,6]HH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[5,6]HH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.9790	0.816	2	116.9790	0.666	2	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[5]CH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[5]CH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.4122	0.584	6	116.4122	0.341	6	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[5]CO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[5]CO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	114.9100	0.000	1	114.9100	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[5]HH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[5]HH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.6445	0.721	2	115.6445	0.519	2	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[5]HN)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[5]HN)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.1550	0.000	1	115.1550	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[5]HO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[5]HO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.8047	1.694	3	116.8047	2.869	3	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[5a]CH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[5a]CH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.8520	0.867	3	115.8520	0.752	3	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[5a]C[6a]H)(OC)(H)2	C(C[6a]C[5a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[5a]C[6a]H)(OC)(H)2	C(C[6a]C[5a,6a]C[6a])(OC)(O)	121.7150	1.450	2	121.7150	2.101	2	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[6]CH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[6]CH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.7523	0.876	8	116.7523	0.768	8	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[6]HH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[6]HH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.7670	0.902	11	115.7670	0.813	11	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[6a]CC)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[6a]CC)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.3193	1.780	3	115.3193	3.168	3	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[6a]CO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[6a]CO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.2120	0.656	2	116.2120	0.431	2	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[6a]C[3]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[6a]C[3]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.5870	0.169	4	115.5870	0.029	4	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[6a]HN)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[6a]HN)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.0510	0.000	1	115.0510	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[6a]HO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[6a]HO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.6824	0.718	7	116.6824	0.515	7	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[6a]HS)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[6a]HS)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.1770	0.000	1	115.1770	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[6a]N[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[6a]N[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.7033	0.675	3	115.7033	0.456	3	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CC[6a]N[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CC[6a]N[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.7910	0.000	1	116.7910	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CClCC)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CClCC)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.2730	0.410	2	115.2730	0.168	2	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CClCH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CClCH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.6666	0.291	5	116.6666	0.085	5	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CClHH)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CClHH)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	115.2210	0.000	1	115.2210	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CClHH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CClHH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.2690	1.042	2	116.2690	1.086	2	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CCo2C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CCo2C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	114.9330	0.380	2	114.9330	0.145	2	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CF3)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CF3)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.4450	1.045	2	115.4450	1.092	2	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CFFH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CFFH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	114.6307	0.235	3	114.6307	0.055	3	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CFNN)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CFNN)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.6490	0.000	1	115.6490	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[5,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[5,6a]C[6a])(OC)(O)	117.0452	0.898	6	117.0452	0.807	6	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[5,6a]N[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[5,6a]N[6a])(OC)(O)	115.9645	0.800	2	115.9645	0.640	2	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[5a,6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[5a,6a]2)(OC)(O)	116.2985	0.948	2	116.2985	0.899	2	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[5a,6a]C[6a,6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[5a,6a]C[6a,6a])(OC)(O)	116.5250	0.000	1	116.5250	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[5a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[5a,6a]C[6a])(OC)(O)	116.6406	1.072	7	116.6406	1.149	7	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6,6a]C[6a])(OC)(O)	117.8843	1.109	3	117.8843	1.229	3	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6,6a]N[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6,6a]N[6a])(OC)(O)	115.7980	0.000	1	115.7980	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a,6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a,6a]2)(OC)(O)	117.1044	0.927	5	117.1044	0.860	5	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a,6a]C[5,6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a,6a]C[5,6a])(OC)(O)	116.5772	0.575	5	116.5772	0.331	5	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	116.0364	0.956	54	116.0364	0.914	54	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.4604	1.126	545	116.4604	1.269	545	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	116.2674	1.144	48	116.2674	1.308	48	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]O[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]O[6a])(OC)(O)	115.9693	0.937	6	115.9693	0.878	6	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]N[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]N[6a]2)(OC)(O)	115.8465	1.067	2	115.8465	1.139	2	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CHHN)(OC)(H)2	C(C[6a]C[6a,6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CHHN)(OC)(H)2	C(C[6a]C[6a,6a]2)(OC)(O)	115.4020	0.000	1	115.4020	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CHHN)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CHHN)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.0670	1.693	24	116.0670	2.868	24	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CHHN)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CHHN)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	115.4410	0.000	1	115.4410	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.4852	0.671	24	116.4852	0.451	24	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CHHS)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CHHS)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.4223	1.388	11	116.4223	1.925	11	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CHHS)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CHHS)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	117.4190	1.790	2	117.4190	3.206	2	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CHOO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CHOO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	118.1600	0.000	1	118.1600	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CIrCH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CIrCH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	114.9800	0.000	1	114.9800	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CN3)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CN3)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	113.9515	0.383	4	113.9515	0.147	4	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CN[5]CC)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CN[5]CC)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.8015	1.839	2	116.8015	3.383	2	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CN[5]HH)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CN[5]HH)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	118.1800	0.000	1	118.1800	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CN[5]HH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CN[5]HH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.0408	0.883	6	117.0408	0.779	6	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CN[5a]HH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CN[5a]HH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.8799	0.873	16	115.8799	0.761	16	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CN[6]HH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CN[6]HH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.2790	0.000	1	116.2790	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CSiCH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CSiCH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.9700	0.000	1	116.9700	0.000	1	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CSiHH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHH)	C(CSiHH)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.4693	0.437	3	116.4693	0.191	3	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHH)	C(CSiHH)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	O(CC[6a]O)(CCHH)	C(CSiHH)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	116.4600	2.580	2	116.4600	6.654	2	116.3914	1.391	1062	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:S-1:	O(CC[6a]S)(CCHH)	C(CHHO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(S)	O(CC[6a]S)(CCHH)	C(CHHO)(OC)(H)2	C(C[6a]C[6a]2)(OC)(S)	118.2540	0.000	1	118.2540	0.000	1	118.2540	0.000	1	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[4]-3:O-2:O-1:	O(CN[4]O)(CCHH)	C(CCHH)(OC)(H)2	C(N[4]C[4]2)(OC)(O)	O(CN[4]O)(CCHH)	C(CCHH)(OC)(H)2	C(N[4]C[4]2)(OC)(O)	119.4920	0.000	1	119.4920	0.000	1	116.9623	5.808	3	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[4]-3:O-2:O-1:	O(CN[4]O)(CCHH)	C(CH3)(OC)(H)2	C(N[4]C[4]N[4])(OC)(O)	O(CN[4]O)(CCHH)	C(CH3)(OC)(H)2	C(N[4]C[4]N[4])(OC)(O)	115.6975	1.421	2	115.6975	2.018	2	116.9623	5.808	3	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5,6]-3:O-2:O-1:	O(CN[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5,6]C[5,5,6]C[5,6,6])(OC)(O)	O(CN[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5,6]C[5,5,6]C[5,6,6])(OC)(O)	115.8950	0.000	1	115.8950	0.000	1	115.6360	0.134	2	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5,6]-3:O-2:O-1:	O(CN[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5,6]C[5,6]2)(OC)(O)	O(CN[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5,6]C[5,6]2)(OC)(O)	115.3770	0.000	1	115.3770	0.000	1	115.6360	0.134	2	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCHH)	C(CCl3)(OC)(H)2	C(N[5]C[5]2)(OC)(O)	O(CN[5]O)(CCHH)	C(CCl3)(OC)(H)2	C(N[5]C[5]2)(OC)(O)	114.9917	1.143	3	114.9917	1.307	3	115.4488	0.727	47	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[3x5]C[5])(OC)(O)	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[3x5]C[5])(OC)(O)	115.5210	0.151	3	115.5210	0.023	3	115.4488	0.727	47	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	115.1540	0.926	3	115.1540	0.857	3	115.4488	0.727	47	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	115.5510	0.000	1	115.5510	0.000	1	115.4488	0.727	47	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[5,5]N[5])(OC)(O)	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[5,5]N[5])(OC)(O)	115.0610	0.000	1	115.0610	0.000	1	115.4488	0.727	47	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[5,6a]C[5,5])(OC)(O)	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[5,6a]C[5,5])(OC)(O)	115.7664	0.498	8	115.7664	0.248	8	115.4488	0.727	47	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[5,6a]C[5,6])(OC)(O)	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[5,6a]C[5,6])(OC)(O)	116.9520	0.232	2	116.9520	0.054	2	115.4488	0.727	47	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[5,6a]C[5])(OC)(O)	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[5,6a]C[5])(OC)(O)	115.1362	0.905	11	115.1362	0.820	11	115.4488	0.727	47	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[5]2)(OC)(O)	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[5]2)(OC)(O)	115.7142	0.446	4	115.7142	0.199	4	115.4488	0.727	47	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[5]N[5])(OC)(O)	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]C[5]N[5])(OC)(O)	115.2656	1.024	10	115.2656	1.048	10	115.4488	0.727	47	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]N[5]P[5])(OC)(O)	O(CN[5]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5]N[5]P[5])(OC)(O)	116.4360	0.000	1	116.4360	0.000	1	115.4488	0.727	47	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CCHH)	C(CCHH)(OC)(H)2	C(N[5a]C[5a,6a]C[5a])(OC)(O)	O(CN[5a]O)(CCHH)	C(CCHH)(OC)(H)2	C(N[5a]C[5a,6a]C[5a])(OC)(O)	115.3584	2.044	5	115.3584	4.176	5	115.6133	1.517	31	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CCHH)	C(CCHH)(OC)(H)2	C(N[5a]C[5a]S[5a])(OC)(O)	O(CN[5a]O)(CCHH)	C(CCHH)(OC)(H)2	C(N[5a]C[5a]S[5a])(OC)(O)	114.8175	0.525	2	114.8175	0.276	2	115.6133	1.517	31	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CCHH)	C(CCl3)(OC)(H)2	C(N[5a]C[5a,6a]C[5a])(OC)(O)	O(CN[5a]O)(CCHH)	C(CCl3)(OC)(H)2	C(N[5a]C[5a,6a]C[5a])(OC)(O)	114.2840	0.000	1	114.2840	0.000	1	115.6133	1.517	31	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5a]C[5,5a]N[5a])(OC)(O)	O(CN[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5a]C[5,5a]N[5a])(OC)(O)	116.8540	0.392	2	116.8540	0.153	2	115.6133	1.517	31	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	O(CN[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	114.5690	0.000	1	114.5690	0.000	1	115.6133	1.517	31	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	O(CN[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	114.9833	0.305	3	114.9833	0.093	3	115.6133	1.517	31	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5a]C[5a,6a]C[5a])(OC)(O)	O(CN[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5a]C[5a,6a]C[5a])(OC)(O)	115.7442	0.936	13	115.7442	0.876	13	115.6133	1.517	31	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5a]C[5a,6a]N[5a])(OC)(O)	O(CN[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5a]C[5a,6a]N[5a])(OC)(O)	117.1580	0.000	1	117.1580	0.000	1	115.6133	1.517	31	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5a]C[5a]N[5a])(OC)(O)	O(CN[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5a]C[5a]N[5a])(OC)(O)	115.0770	0.000	1	115.0770	0.000	1	115.6133	1.517	31	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5a]C[5a]S[5a])(OC)(O)	O(CN[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(N[5a]C[5a]S[5a])(OC)(O)	115.1370	0.000	1	115.1370	0.000	1	115.6133	1.517	31	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CCHH)	C(CHHO)(OC)(H)2	C(N[5a]C[5a]N[5a])(OC)(O)	O(CN[5a]O)(CCHH)	C(CHHO)(OC)(H)2	C(N[5a]C[5a]N[5a])(OC)(O)	118.0280	0.000	1	118.0280	0.000	1	115.6133	1.517	31	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CCHH)	C(CCHH)(OC)(H)2	C(N[6]C[6]N[6])(OC)(O)	O(CN[6]O)(CCHH)	C(CCHH)(OC)(H)2	C(N[6]C[6]N[6])(OC)(O)	116.9130	1.574	4	116.9130	2.476	4	115.4581	1.656	39	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CCHH)	C(CCl3)(OC)(H)2	C(N[6]C[6,6a]C[6])(OC)(O)	O(CN[6]O)(CCHH)	C(CCl3)(OC)(H)2	C(N[6]C[6,6a]C[6])(OC)(O)	116.0950	0.000	1	116.0950	0.000	1	115.4581	1.656	39	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CCHH)	C(CCl3)(OC)(H)2	C(N[6]C[6]2)(OC)(O)	O(CN[6]O)(CCHH)	C(CCl3)(OC)(H)2	C(N[6]C[6]2)(OC)(O)	115.0355	2.324	2	115.0355	5.402	2	115.4581	1.656	39	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CCHH)	C(CH3)(OC)(H)2	C(N[6]C[6,6a]C[6])(OC)(O)	O(CN[6]O)(CCHH)	C(CH3)(OC)(H)2	C(N[6]C[6,6a]C[6])(OC)(O)	116.0036	1.066	5	116.0036	1.136	5	115.4581	1.656	39	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CCHH)	C(CH3)(OC)(H)2	C(N[6]C[6]2)(OC)(O)	O(CN[6]O)(CCHH)	C(CH3)(OC)(H)2	C(N[6]C[6]2)(OC)(O)	115.2331	1.169	23	115.2331	1.367	23	115.4581	1.656	39	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CCHH)	C(CH3)(OC)(H)2	C(N[6]C[6]N[6])(OC)(O)	O(CN[6]O)(CCHH)	C(CH3)(OC)(H)2	C(N[6]C[6]N[6])(OC)(O)	114.8677	0.559	3	114.8677	0.313	3	115.4581	1.656	39	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CCHH)	C(CH3)(OC)(H)2	C(N[6]C[6]O[6])(OC)(O)	O(CN[6]O)(CCHH)	C(CH3)(OC)(H)2	C(N[6]C[6]O[6])(OC)(O)	114.0660	0.000	1	114.0660	0.000	1	115.4581	1.656	39	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[6a]-3:O-2:O-1:	O(CN[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(N[6a]C[6a,6a]C[6a])(OC)(O)	O(CN[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(N[6a]C[6a,6a]C[6a])(OC)(O)	116.5475	0.146	2	116.5475	0.021	2	116.5475	0.021	2	116.4269	1.389	2621	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:O-2:O-2:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2)(OC)(OH)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2)(OC)(OH)	118.8280	0.000	1	118.8280	0.000	1	118.8280	0.000	1	116.7202	1.787	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:N-2:O-2:	O(CC[5a]N)(CCHH)	C(CCHH)(OC)(H)2	C(C[5a]C[5a]O[5a])(NC)(OC)	O(CC[5a]N)(CCHH)	C(CCHH)(OC)(H)2	C(C[5a]C[5a]O[5a])(NC)(OC)	114.8000	0.000	1	114.8000	0.000	1	114.9343	0.066	3	116.7202	1.787	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:N-2:O-2:	O(CC[5a]N)(CCHH)	C(CCHH)(OC)(H)2	C(C[5a]C[5a]S[5a])(NC)(OC)	O(CC[5a]N)(CCHH)	C(CCHH)(OC)(H)2	C(C[5a]C[5a]S[5a])(NC)(OC)	115.0015	0.323	2	115.0015	0.104	2	114.9343	0.066	3	116.7202	1.787	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-2:	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a]2)(OZn)(OC)	O(CC[5a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5a]C[5a]2)(OZn)(OC)	117.2290	0.257	4	117.2290	0.066	4	117.2290	0.066	4	116.7202	1.787	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:N-2:O-2:	O(CC[6a]N)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6a]2)(NC)(OC)	O(CC[6a]N)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6a]2)(NC)(OC)	115.0330	0.000	1	115.0330	0.000	1	116.5308	1.742	5	116.7202	1.787	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:N-2:O-2:	O(CC[6a]N)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]2)(NN)(OC)	O(CC[6a]N)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]2)(NN)(OC)	116.0695	0.965	2	116.0695	0.932	2	116.5308	1.742	5	116.7202	1.787	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:N-2:O-2:	O(CC[6a]N)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]2)(NS)(OC)	O(CC[6a]N)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]2)(NS)(OC)	118.2090	0.000	1	118.2090	0.000	1	116.5308	1.742	5	116.7202	1.787	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:N-2:O-2:	O(CC[6a]N)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]N[6a])(NC)(OC)	O(CC[6a]N)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]N[6a])(NC)(OC)	117.2730	0.000	1	117.2730	0.000	1	116.5308	1.742	5	116.7202	1.787	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-2:	O(CC[6a]O)(CCHH)	C(CClHH)(OC)(H)2	C(C[6a]C[6a]2)(OSb)(OC)	O(CC[6a]O)(CCHH)	C(CClHH)(OC)(H)2	C(C[6a]C[6a]2)(OSb)(OC)	117.9080	0.000	1	117.9080	0.000	1	116.9610	2.110	5	116.7202	1.787	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-2:	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]2)(ORu)(OC)	O(CC[6a]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]2)(ORu)(OC)	116.7242	1.562	4	116.7242	2.440	4	116.9610	2.110	5	116.7202	1.787	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:2:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[6]-3:C-2:O-2:	O(CN[6]C)(CCHH)	C(CH3)(OC)(H)2	C(N[6]C[6]2)(CC)(OC)	O(CN[6]C)(CCHH)	C(CH3)(OC)(H)2	C(N[6]C[6]2)(CC)(OC)	117.6770	0.000	1	117.6770	0.000	1	117.6770	0.000	1	116.7202	1.787	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:C-3:O-2:	O(CC[5]C)(CCHH)	C(CC3)(OC)(H)2	C(C[5]C[5]2)(CCH)(OC)	O(CC[5]C)(CCHH)	C(CC3)(OC)(H)2	C(C[5]C[5]2)(CCH)(OC)	120.0630	0.000	1	120.0630	0.000	1	120.0630	0.000	1	118.0940	5.153	25	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-3:N-3:O-2:	O(CC[5]N)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]N[5])(NCuH)(OC)	O(CC[5]N)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]N[5])(NCuH)(OC)	119.8100	0.000	1	119.8100	0.000	1	119.8100	0.000	1	118.0940	5.153	25	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CCHH)	C(CC3)(OC)(H)2	C(C[6a]C[6a]2)(CHN)(OC)	O(CC[6a]C)(CCHH)	C(CC3)(OC)(H)2	C(C[6a]C[6a]2)(CHN)(OC)	115.2995	3.679	2	115.2995	13.536	2	118.1543	5.364	18	118.0940	5.153	25	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6a]2)(CCH)(OC)	O(CC[6a]C)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6a]2)(CCH)(OC)	120.3110	0.847	3	120.3110	0.717	3	118.1543	5.364	18	118.0940	5.153	25	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6a]2)(CN[5]C)(OC)	O(CC[6a]C)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6a]2)(CN[5]C)(OC)	118.7080	0.000	1	118.7080	0.000	1	118.1543	5.364	18	118.0940	5.153	25	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6a]2)(CN[5a]C)(OC)	O(CC[6a]C)(CCHH)	C(CCHH)(OC)(H)2	C(C[6a]C[6a]2)(CN[5a]C)(OC)	120.2670	0.000	1	120.2670	0.000	1	118.1543	5.364	18	118.0940	5.153	25	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CCHH)	C(CCHO)(OC)(H)2	C(C[6a]C[6a]2)(CHN)(OC)	O(CC[6a]C)(CCHH)	C(CCHO)(OC)(H)2	C(C[6a]C[6a]2)(CHN)(OC)	116.8370	0.000	1	116.8370	0.000	1	118.1543	5.364	18	118.0940	5.153	25	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CCHH)	C(CC[6a]HN)(OC)(H)2	C(C[6a]C[6a]2)(CCH)(OC)	O(CC[6a]C)(CCHH)	C(CC[6a]HN)(OC)(H)2	C(C[6a]C[6a]2)(CCH)(OC)	117.6880	0.000	1	117.6880	0.000	1	118.1543	5.364	18	118.0940	5.153	25	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CCHH)	C(CC[6a]HO)(OC)(H)2	C(C[6a]C[6a]2)(CCH)(OC)	O(CC[6a]C)(CCHH)	C(CC[6a]HO)(OC)(H)2	C(C[6a]C[6a]2)(CCH)(OC)	118.2110	0.328	2	118.2110	0.108	2	118.1543	5.364	18	118.0940	5.153	25	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CCHH)	C(CHHO)(OC)(H)2	C(C[6a]C[5a,6a]C[6a])(CCH)(OC)	O(CC[6a]C)(CCHH)	C(CHHO)(OC)(H)2	C(C[6a]C[5a,6a]C[6a])(CCH)(OC)	115.6775	4.597	2	115.6775	21.132	2	118.1543	5.364	18	118.0940	5.153	25	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CCHH)	C(CHHO)(OC)(H)2	C(C[6a]C[6a]2)(CHN)(OC)	O(CC[6a]C)(CCHH)	C(CHHO)(OC)(H)2	C(C[6a]C[6a]2)(CHN)(OC)	118.0890	0.000	1	118.0890	0.000	1	118.1543	5.364	18	118.0940	5.153	25	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CCHH)	C(CHHO)(OC)(H)2	C(C[6a]C[6a]2)(CN[5]C)(OC)	O(CC[6a]C)(CCHH)	C(CHHO)(OC)(H)2	C(C[6a]C[6a]2)(CN[5]C)(OC)	117.7060	0.000	1	117.7060	0.000	1	118.1543	5.364	18	118.0940	5.153	25	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CCHH)	C(CN[5]HH)(OC)(H)2	C(C[6a]C[6a]2)(CC[5]H)(OC)	O(CC[6a]C)(CCHH)	C(CN[5]HH)(OC)(H)2	C(C[6a]C[6a]2)(CC[5]H)(OC)	119.3910	0.684	3	119.3910	0.468	3	118.1543	5.364	18	118.0940	5.153	25	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:N-3:O-2:	O(CC[6a]N)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]2)(NRhH)(OC)	O(CC[6a]N)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]2)(NRhH)(OC)	118.0415	0.605	2	118.0415	0.366	2	118.1567	0.223	3	118.0940	5.153	25	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6a]-3:N-3:O-2:	O(CC[6a]N)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]2)(NRuH)(OC)	O(CC[6a]N)(CCHH)	C(CH3)(OC)(H)2	C(C[6a]C[6a]2)(NRuH)(OC)	118.3870	0.000	1	118.3870	0.000	1	118.1567	0.223	3	118.0940	5.153	25	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	3:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	N[5]-3:C-3:O-2:	O(CN[5]C)(CCHH)	C(CC3)(OC)(H)2	C(N[5]C[5]2)(CHN)(OC)	O(CN[5]C)(CCHH)	C(CC3)(OC)(H)2	C(N[5]C[5]2)(CHN)(OC)	115.6150	3.584	2	115.6150	12.842	2	115.6150	12.842	2	118.0940	5.153	25	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3,3,5]-4:O-2:O-1:	O(CC[3,3,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC)(O)	O(CC[3,3,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC)(O)	114.9310	0.000	1	114.9310	0.000	1	114.9310	0.000	1	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3,4,5,6]-4:O-2:O-1:	O(CC[3,4,5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,4,5,6]C[3,4,5,6]C[4,5,5,6]P[3,4,4])(OC)(O)	O(CC[3,4,5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,4,5,6]C[3,4,5,6]C[4,5,5,6]P[3,4,4])(OC)(O)	117.0345	0.787	2	117.0345	0.619	2	117.0345	0.619	2	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3,5]-4:O-2:O-1:	O(CC[3,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	O(CC[3,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	118.7230	0.000	1	118.7230	0.000	1	117.1981	1.396	15	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3,5]-4:O-2:O-1:	O(CC[3,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	O(CC[3,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	116.8334	0.625	10	116.8334	0.390	10	117.1981	1.396	15	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3,5]-4:O-2:O-1:	O(CC[3,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,5]C[5,5a]C[3,5]C[3])(OC)(O)	O(CC[3,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,5]C[5,5a]C[3,5]C[3])(OC)(O)	116.2120	0.000	1	116.2120	0.000	1	117.1981	1.396	15	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3,5]-4:O-2:O-1:	O(CC[3,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,5]C[5,6a]N[3,5]C[3])(OC)(O)	O(CC[3,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,5]C[5,6a]N[3,5]C[3])(OC)(O)	118.2340	2.023	3	118.2340	4.092	3	117.1981	1.396	15	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3,6]-4:O-2:O-1:	O(CC[3,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	O(CC[3,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	116.6910	0.000	1	116.6910	0.000	1	116.6770	0.057	5	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3,6]-4:O-2:O-1:	O(CC[3,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,6]C[3,6]C[3]N[6])(OC)(O)	O(CC[3,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,6]C[3,6]C[3]N[6])(OC)(O)	116.7990	0.000	1	116.7990	0.000	1	116.6770	0.057	5	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3,6]-4:O-2:O-1:	O(CC[3,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,6]C[3,6]C[3]O[6])(OC)(O)	O(CC[3,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,6]C[3,6]C[3]O[6])(OC)(O)	116.2790	0.000	1	116.2790	0.000	1	116.6770	0.057	5	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3,6]-4:O-2:O-1:	O(CC[3,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,6]C[3,6]C[6]N[3])(OC)(O)	O(CC[3,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,6]C[3,6]C[6]N[3])(OC)(O)	116.7060	0.000	1	116.7060	0.000	1	116.6770	0.057	5	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3,6]-4:O-2:O-1:	O(CC[3,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	O(CC[3,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	116.9100	0.000	1	116.9100	0.000	1	116.6770	0.057	5	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[3]C[3]2H)(OC)(O)	O(CC[3]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[3]C[3]2H)(OC)(O)	116.3066	0.831	8	116.3066	0.690	8	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[3]C[3]2I)(OC)(O)	O(CC[3]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[3]C[3]2I)(OC)(O)	114.9100	0.000	1	114.9100	0.000	1	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CF3)(OC)(H)2	C(C[3]C[3,5]C[3]C)(OC)(O)	O(CC[3]O)(CCHH)	C(CF3)(OC)(H)2	C(C[3]C[3,5]C[3]C)(OC)(O)	114.0440	0.000	1	114.0440	0.000	1	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5,6,6]2C)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5,6,6]2C)(OC)(O)	116.2068	0.823	25	116.2068	0.677	25	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5,6]2C)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5,6]2C)(OC)(O)	117.5230	0.000	1	117.5230	0.000	1	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5]2C)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5]2C)(OC)(O)	116.9830	0.000	1	116.9830	0.000	1	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5]2H)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5]2H)(OC)(O)	116.3585	1.062	4	116.3585	1.129	4	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5]C[3]C)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5]C[3]C)(OC)(O)	116.8450	1.108	4	116.8450	1.228	4	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5]C[3]H)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5]C[3]H)(OC)(O)	116.8370	0.931	3	116.8370	0.866	3	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5]C[6a]C[3])(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5]C[6a]C[3])(OC)(O)	114.8190	0.000	1	114.8190	0.000	1	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5]N[3,5]H)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5]N[3,5]H)(OC)(O)	118.3670	0.000	1	118.3670	0.000	1	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5]N[3]H)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,5]N[3]H)(OC)(O)	116.8885	0.409	2	116.8885	0.168	2	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,6]2C)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,6]2C)(OC)(O)	117.2670	0.683	3	117.2670	0.467	3	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,6]2H)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,6]2H)(OC)(O)	116.3200	0.639	9	116.3200	0.408	9	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,6]C[3]H)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3,6]C[3]H)(OC)(O)	117.2572	0.665	4	117.2572	0.443	4	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3]2C)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3]2C)(OC)(O)	116.5945	0.925	16	116.5945	0.856	16	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3]2H)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3]2H)(OC)(O)	116.1622	0.637	6	116.1622	0.406	6	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3]N[3]C)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3]N[3]C)(OC)(O)	116.0867	1.202	3	116.0867	1.446	3	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3]N[3]H)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3]N[3]H)(OC)(O)	114.7915	0.204	2	114.7915	0.042	2	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3]O[3]C)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[3]O[3]C)(OC)(O)	115.0190	0.000	1	115.0190	0.000	1	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[6a]C[3]2)(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[6a]C[3]2)(OC)(O)	116.7023	0.592	6	116.7023	0.350	6	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[6a]C[3]N[3])(OC)(O)	O(CC[3]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3]C[6a]C[3]N[3])(OC)(O)	116.9700	1.328	2	116.9700	1.763	2	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCHH)	C(CN[5]CH)(OC)(H)2	C(C[3]C[3]2N)(OC)(O)	O(CC[3]O)(CCHH)	C(CN[5]CH)(OC)(H)2	C(C[3]C[3]2N)(OC)(O)	119.1000	0.000	1	119.1000	0.000	1	116.4351	0.937	105	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3x5,6]-4:O-2:O-1:	O(CC[3x5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(OC)(O)	O(CC[3x5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(OC)(O)	116.5710	0.000	1	116.5710	0.000	1	116.5710	0.000	1	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[3x6]-4:O-2:O-1:	O(CC[3x6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3x6]C[6,6]3)(OC)(O)	O(CC[3x6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[3x6]C[6,6]3)(OC)(O)	117.2280	0.000	1	117.2280	0.000	1	117.2280	0.000	1	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4,5,6]-4:O-2:O-1:	O(CC[4,5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4,5,6]C[4,5,6]C[5,5,6]C[4,5])(OC)(O)	O(CC[4,5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4,5,6]C[4,5,6]C[5,5,6]C[4,5])(OC)(O)	116.1170	1.006	2	116.1170	1.011	2	116.1170	1.011	2	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4,5]-4:O-2:O-1:	O(CC[4,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4,5]C[4,5]C[4]N[5])(OC)(O)	O(CC[4,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4,5]C[4,5]C[4]N[5])(OC)(O)	116.7230	0.000	1	116.7230	0.000	1	117.4283	0.449	3	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4,5]-4:O-2:O-1:	O(CC[4,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4,5]C[5,6a]N[4,5]C[4])(OC)(O)	O(CC[4,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4,5]C[5,6a]N[4,5]C[4])(OC)(O)	118.0560	0.000	1	118.0560	0.000	1	117.4283	0.449	3	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4,5]-4:O-2:O-1:	O(CC[4,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4,5]N[4,5]C[4]C[5])(OC)(O)	O(CC[4,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4,5]N[4,5]C[4]C[5])(OC)(O)	117.5060	0.000	1	117.5060	0.000	1	117.4283	0.449	3	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4,6,6]-4:O-2:O-1:	O(CC[4,6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4,6,6]C[4,6,6]2C[6,6])(OC)(O)	O(CC[4,6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4,6,6]C[4,6,6]2C[6,6])(OC)(O)	116.9726	0.955	9	116.9726	0.913	9	116.9726	0.913	9	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4,6]-4:O-2:O-1:	O(CC[4,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4,6]C[4,6]2O[6])(OC)(O)	O(CC[4,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4,6]C[4,6]2O[6])(OC)(O)	116.6340	0.000	1	116.6340	0.000	1	117.1384	1.180	5	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4,6]-4:O-2:O-1:	O(CC[4,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4,6]C[4,6]C[4]C[6])(OC)(O)	O(CC[4,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4,6]C[4,6]C[4]C[6])(OC)(O)	117.2645	1.211	4	117.2645	1.467	4	117.1384	1.180	5	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[4]C[4]2H)(OC)(O)	O(CC[4]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[4]C[4]2H)(OC)(O)	114.8730	0.000	1	114.8730	0.000	1	116.9259	1.216	16	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[3,4]C[4,5]H)(OC)(O)	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[3,4]C[4,5]H)(OC)(O)	117.4160	0.000	1	117.4160	0.000	1	116.9259	1.216	16	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4,6]C[4]H)(OC)(O)	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4,6]C[4]H)(OC)(O)	118.5970	0.000	1	118.5970	0.000	1	116.9259	1.216	16	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4,6]C[6a]C[4])(OC)(O)	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4,6]C[6a]C[4])(OC)(O)	116.2880	0.000	1	116.2880	0.000	1	116.9259	1.216	16	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4,6]O[4]H)(OC)(O)	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4,6]O[4]H)(OC)(O)	117.0285	0.387	2	117.0285	0.150	2	116.9259	1.216	16	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4]2H)(OC)(O)	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4]2H)(OC)(O)	116.4855	0.886	2	116.4855	0.785	2	116.9259	1.216	16	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4]2S)(OC)(O)	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4]2S)(OC)(O)	116.9050	0.000	1	116.9050	0.000	1	116.9259	1.216	16	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4]N[4]C)(OC)(O)	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4]N[4]C)(OC)(O)	117.4205	0.974	6	117.4205	0.949	6	116.9259	1.216	16	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4]O[4]C)(OC)(O)	O(CC[4]O)(CCHH)	C(CH3)(OC)(H)2	C(C[4]C[4]O[4]C)(OC)(O)	115.1840	0.000	1	115.1840	0.000	1	116.9259	1.216	16	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5,6,6]-4:O-2:O-1:	O(CC[5,5,6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5,6,6]C[5,5,6,6]C[5,5,6]2)(OC)(O)	O(CC[5,5,6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5,6,6]C[5,5,6,6]C[5,5,6]2)(OC)(O)	116.7860	0.000	1	116.7860	0.000	1	116.0385	1.118	2	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5,6,6]-4:O-2:O-1:	O(CC[5,5,6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5,6,6]C[5,5,6]C[5,6,6]C[5,6])(OC)(O)	O(CC[5,5,6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5,6,6]C[5,5,6]C[5,6,6]C[5,6])(OC)(O)	115.2910	0.000	1	115.2910	0.000	1	116.0385	1.118	2	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CCHH)	C(CCCH)(OC)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CCHH)	C(CCCH)(OC)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	116.9990	0.000	1	116.9990	0.000	1	116.7405	0.531	20	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CCHH)	C(CC[6]CH)(OC)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CCHH)	C(CC[6]CH)(OC)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	116.0640	0.000	1	116.0640	0.000	1	116.7405	0.531	20	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CCHH)	C(CC[6]HH)(OC)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CCHH)	C(CC[6]HH)(OC)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	117.1360	0.000	1	117.1360	0.000	1	116.7405	0.531	20	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5,6]C[4,5,5,6]C[3x5,6]H)(OC)(O)	O(CC[5,5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5,6]C[4,5,5,6]C[3x5,6]H)(OC)(O)	116.8150	0.000	1	116.8150	0.000	1	116.7405	0.531	20	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	O(CC[5,5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(OC)(O)	116.8260	0.103	2	116.8260	0.011	2	116.7405	0.531	20	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5,6]C[5,5,6]N[5,6]2)(OC)(O)	O(CC[5,5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5,6]C[5,5,6]N[5,6]2)(OC)(O)	116.7598	0.905	10	116.7598	0.819	10	116.7405	0.531	20	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5,6]C[5,5]N[5,6]2)(OC)(O)	O(CC[5,5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5,6]C[5,5]N[5,6]2)(OC)(O)	116.6613	0.990	3	116.6613	0.980	3	116.7405	0.531	20	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(OC)(O)	O(CC[5,5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(OC)(O)	116.5620	0.000	1	116.5620	0.000	1	116.7405	0.531	20	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[3x5,6]C[5]N[5])(OC)(O)	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[3x5,6]C[5]N[5])(OC)(O)	115.8810	0.000	1	115.8810	0.000	1	116.7727	1.388	58	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[4x5]C[5]2)(OC)(O)	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[4x5]C[5]2)(OC)(O)	119.6540	0.000	1	119.6540	0.000	1	116.7727	1.388	58	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[5,5,6]N[5]2)(OC)(O)	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[5,5,6]N[5]2)(OC)(O)	117.5120	0.566	3	117.5120	0.320	3	116.7727	1.388	58	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[5,5]C[5]2)(OC)(O)	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[5,5]C[5]2)(OC)(O)	116.9080	0.704	7	116.9080	0.496	7	116.7727	1.388	58	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	117.5105	2.166	2	117.5105	4.691	2	116.7727	1.388	58	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[5,5]C[5]O[5])(OC)(O)	117.4320	0.000	1	117.4320	0.000	1	116.7727	1.388	58	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[5,5]N[5]2)(OC)(O)	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[5,5]N[5]2)(OC)(O)	116.6448	1.193	40	116.6448	1.422	40	116.7727	1.388	58	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[5,6a]2C[5,5])(OC)(O)	115.7840	0.000	1	115.7840	0.000	1	116.7727	1.388	58	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	O(CC[5,5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	116.1800	0.783	2	116.1800	0.614	2	116.7727	1.388	58	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6,6]-4:O-2:O-1:	O(CC[5,6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6,6]C[5,5,6,6]C[5,6]O[6])(OC)(O)	O(CC[5,6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6,6]C[5,5,6,6]C[5,6]O[6])(OC)(O)	113.5580	0.000	1	113.5580	0.000	1	113.5580	0.000	1	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]2H)(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]2H)(OC)(O)	116.3116	1.209	7	116.3116	1.461	7	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(OC)(O)	115.1130	1.462	2	115.1130	2.138	2	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6]C[6a])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6]C[6a])(OC)(O)	116.2900	0.000	1	116.2900	0.000	1	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(O)	117.5007	0.904	4	117.5007	0.816	4	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	116.9000	0.665	2	116.9000	0.442	2	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(OC)(O)	117.2747	0.575	4	117.2747	0.331	4	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(OC)(O)	116.3700	0.000	1	116.3700	0.000	1	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5]N[5,6]C[6])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5]N[5,6]C[6])(OC)(O)	116.6310	0.000	1	116.6310	0.000	1	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6,6]C[5]C[6])(OC)(O)	116.4011	1.266	15	116.4011	1.602	15	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6,6]O[5,6]C[5])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6,6]O[5,6]C[5])(OC)(O)	116.5400	0.000	1	116.5400	0.000	1	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6,6a]C[5]C[6])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6,6a]C[5]C[6])(OC)(O)	117.5560	2.595	2	117.5560	6.734	2	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]2C)(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]2C)(OC)(O)	116.4300	1.127	2	116.4300	1.270	2	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]2Cl)(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]2Cl)(OC)(O)	116.7620	0.222	2	116.7620	0.049	2	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]2H)(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]2H)(OC)(O)	116.8590	0.000	1	116.8590	0.000	1	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	116.8134	1.462	14	116.8134	2.137	14	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]C[5]N[6])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]C[5]N[6])(OC)(O)	117.3940	0.000	1	117.3940	0.000	1	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	116.2500	0.981	2	116.2500	0.963	2	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]C[6]O[5])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]C[6]O[5])(OC)(O)	116.7267	0.229	3	116.7267	0.052	3	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]O[5]O[6])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]O[5]O[6])(OC)(O)	116.4630	0.000	1	116.4630	0.000	1	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[6,6a]C[5,6]C[5])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[6,6a]C[5,6]C[5])(OC)(O)	115.6185	1.414	2	115.6185	1.998	2	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	118.3440	0.000	1	118.3440	0.000	1	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	116.0530	0.000	1	116.0530	0.000	1	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCHH)	C(CSiHH)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	O(CC[5,6]O)(CCHH)	C(CSiHH)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6]N)(OC)(O)	117.8740	0.000	1	117.8740	0.000	1	116.6612	1.390	71	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CBrCH)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	O(CC[5]O)(CCHH)	C(CBrCH)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	115.1950	0.000	1	115.1950	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CC3)(OC)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CC3)(OC)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	115.1035	0.248	2	115.1035	0.062	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	117.5180	0.000	1	117.5180	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[5]C[5,6]C[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[5]C[5,6]C[5]H)(OC)(O)	119.5350	0.000	1	119.5350	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	O(CC[5]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	117.1530	0.684	2	117.1530	0.469	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CCHN)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	O(CC[5]O)(CCHH)	C(CCHN)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	118.7590	0.000	1	118.7590	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CCHN)(OC)(H)2	C(C[5]C[5]N[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CCHN)(OC)(H)2	C(C[5]C[5]N[5]H)(OC)(O)	116.2270	0.000	1	116.2270	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CCHO)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	O(CC[5]O)(CCHH)	C(CCHO)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	116.8670	0.000	1	116.8670	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CC[5a]CC)(OC)(H)2	C(C[5]C[5]2H)(OC)(O)	O(CC[5]O)(CCHH)	C(CC[5a]CC)(OC)(H)2	C(C[5]C[5]2H)(OC)(O)	117.4530	0.000	1	117.4530	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CC[6]CH)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	O(CC[5]O)(CCHH)	C(CC[6]CH)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	118.3770	2.179	2	118.3770	4.749	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CCl3)(OC)(H)2	C(C[5]C[5]N[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CCl3)(OC)(H)2	C(C[5]C[5]N[5]H)(OC)(O)	117.3070	0.000	1	117.3070	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CClCC)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	O(CC[5]O)(CCHH)	C(CClCC)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	117.7320	0.000	1	117.7320	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CClCH)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	O(CC[5]O)(CCHH)	C(CClCH)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	115.9610	0.042	2	115.9610	0.002	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CF3)(OC)(H)2	C(C[5]C[5,5]C[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CF3)(OC)(H)2	C(C[5]C[5,5]C[5]C)(OC)(O)	115.1085	0.472	2	115.1085	0.222	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[3,5]C[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[3,5]C[5]C)(OC)(O)	116.4997	0.966	7	116.4997	0.933	7	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[3,5]N[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[3,5]N[5]C)(OC)(O)	116.5970	0.000	1	116.5970	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[4,5]C[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[4,5]C[5]H)(OC)(O)	116.4842	0.552	6	116.4842	0.304	6	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5,6,6]C[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5,6,6]C[5]H)(OC)(O)	117.6010	0.000	1	117.6010	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5,6]C[5,6a]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5,6]C[5,6a]H)(OC)(O)	115.2467	0.636	4	115.2467	0.404	4	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5,6]C[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5,6]C[5]C)(OC)(O)	116.6350	0.000	1	116.6350	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]2H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]2H)(OC)(O)	117.1793	0.947	6	117.1793	0.897	6	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]C[5,6]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]C[5,6]H)(OC)(O)	116.3234	0.491	8	116.3234	0.241	8	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]C[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]C[5]C)(OC)(O)	117.3171	1.205	10	117.3171	1.452	10	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]C[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]C[5]H)(OC)(O)	117.1419	0.993	39	117.1419	0.986	39	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]C[5]N)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]C[5]N)(OC)(O)	116.9910	0.638	2	116.9910	0.407	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]C[5]O)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]C[5]O)(OC)(O)	115.9670	1.161	2	115.9670	1.348	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]N[5,5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]N[5,5]C)(OC)(O)	116.9825	0.438	2	116.9825	0.192	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]N[5,5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]N[5,5]H)(OC)(O)	116.6835	2.471	2	116.6835	6.108	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]N[5]C)(OC)(O)	116.2852	0.993	23	116.2852	0.986	23	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]N[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]N[5]H)(OC)(O)	116.4235	0.962	8	116.4235	0.926	8	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]O[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]O[5]C)(OC)(O)	116.6355	1.456	2	116.6355	2.120	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]O[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]O[5]H)(OC)(O)	118.5497	0.690	3	118.5497	0.476	3	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]S[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5]S[5]H)(OC)(O)	115.7970	0.000	1	115.7970	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5a]C[5,5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5a]C[5,5]C)(OC)(O)	115.8570	0.000	1	115.8570	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5a]C[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5a]C[5]C)(OC)(O)	116.0720	0.000	1	116.0720	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5a]C[5a]C[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,5a]C[5a]C[5])(OC)(O)	113.5420	0.000	1	113.5420	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]2H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]2H)(OC)(O)	115.5487	1.052	3	115.5487	1.106	3	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]C[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]C[5]C)(OC)(O)	117.2030	0.853	5	117.2030	0.728	5	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]C[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]C[5]H)(OC)(O)	116.4261	1.130	9	116.4261	1.277	9	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]C[5]O)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]C[5]O)(OC)(O)	116.1045	0.562	2	116.1045	0.316	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]C[5]Rh)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]C[5]Rh)(OC)(O)	117.9540	0.000	1	117.9540	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]N[5,5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]N[5,5]H)(OC)(O)	116.0310	0.000	1	116.0310	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]N[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]N[5]C)(OC)(O)	117.0456	1.376	5	117.0456	1.892	5	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]N[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]N[5]H)(OC)(O)	116.3602	0.821	4	116.3602	0.675	4	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]O[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]O[5]C)(OC)(O)	116.0880	1.388	4	116.0880	1.928	4	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]O[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6]O[5]H)(OC)(O)	117.5360	0.611	3	117.5360	0.374	3	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]2C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]2C)(OC)(O)	116.2940	0.993	2	116.2940	0.986	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]2O)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]2O)(OC)(O)	117.3825	0.663	2	117.3825	0.439	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]C[5]2)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]C[5]2)(OC)(O)	117.2970	0.000	1	117.2970	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]C[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]C[5]C)(OC)(O)	117.1630	0.897	2	117.1630	0.804	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]C[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]C[5]H)(OC)(O)	116.7000	0.268	3	116.7000	0.072	3	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]C[5]N[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]C[5]N[5])(OC)(O)	116.6080	0.000	1	116.6080	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]C[5]O)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]C[5]O)(OC)(O)	116.6552	0.586	5	116.6552	0.343	5	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	115.0450	1.202	2	115.0450	1.445	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]N[5,6a]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]N[5,6a]H)(OC)(O)	117.4020	0.000	1	117.4020	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]N[5,6a]O)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]N[5,6a]O)(OC)(O)	117.1173	0.749	3	117.1173	0.561	3	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]N[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]N[5]C)(OC)(O)	117.3277	1.677	6	117.3277	2.813	6	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]N[5]O)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5,6a]N[5]O)(OC)(O)	116.2660	0.000	1	116.2660	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2C)(OC)(O)	116.6546	1.208	123	116.6546	1.460	123	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2F)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2F)(OC)(O)	116.3530	0.000	1	116.3530	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	115.9205	1.131	13	115.9205	1.278	13	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2H)(OC)(O)	116.6980	0.949	41	116.6980	0.901	41	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2Mo)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2Mo)(OC)(O)	117.4075	0.525	2	117.4075	0.276	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2N)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2N)(OC)(O)	116.6274	1.206	8	116.6274	1.456	8	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2O)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2O)(OC)(O)	115.8060	0.000	1	115.8060	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2P)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2P)(OC)(O)	118.6600	0.000	1	118.6600	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2Pd)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2Pd)(OC)(O)	116.5060	0.000	1	116.5060	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2Rh)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2Rh)(OC)(O)	115.6030	0.000	1	115.6030	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2Ru)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]2Ru)(OC)(O)	116.3590	0.000	1	116.3590	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	116.8339	1.106	78	116.8339	1.224	78	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]N[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]N[5]H)(OC)(O)	116.7347	0.932	64	116.7347	0.869	64	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]N[5]O)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]N[5]O)(OC)(O)	118.0905	0.924	2	118.0905	0.854	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]O[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]O[5]C)(OC)(O)	116.5489	0.733	17	116.5489	0.537	17	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]O[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]O[5]H)(OC)(O)	116.4303	1.378	18	116.4303	1.899	18	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]P[5]Fe)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]P[5]Fe)(OC)(O)	116.1680	0.400	2	116.1680	0.160	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]S[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]S[5]C)(OC)(O)	116.9060	0.799	4	116.9060	0.639	4	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]S[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5]S[5]H)(OC)(O)	116.8025	0.930	2	116.8025	0.865	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5a]C[5]2)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[5a]C[5]2)(OC)(O)	116.5210	0.000	1	116.5210	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[6]S[5]2)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[6]S[5]2)(OC)(O)	115.8770	0.000	1	115.8770	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[6a]C[5]N[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[6a]C[5]N[5])(OC)(O)	117.0960	0.000	1	117.0960	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[6a]C[5]O[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[6a]C[5]O[5])(OC)(O)	115.7080	0.610	2	115.7080	0.372	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[6a]C[5]S[5])(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]C[6a]C[5]S[5])(OC)(O)	115.9490	0.000	1	115.9490	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5,5]C[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5,5]C[5]C)(OC)(O)	117.4755	0.687	2	117.4755	0.471	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5,5]C[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5,5]C[5]H)(OC)(O)	115.2495	1.442	2	115.2495	2.079	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5,6]C[5]C)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5,6]C[5]C)(OC)(O)	116.5355	0.237	4	116.5355	0.056	4	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5,6]C[5]H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5,6]C[5]H)(OC)(O)	115.9600	1.003	6	115.9600	1.006	6	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5]2H)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5]2H)(OC)(O)	117.4420	0.000	1	117.4420	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5a]C[5]2)(OC)(O)	O(CC[5]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5]N[5a]C[5]2)(OC)(O)	115.9150	0.000	1	115.9150	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CHHN)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	O(CC[5]O)(CCHH)	C(CHHN)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	116.1860	1.574	2	116.1860	2.478	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	O(CC[5]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	116.0105	0.052	2	116.0105	0.003	2	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[5]C[5]2H)(OC)(O)	O(CC[5]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[5]C[5]2H)(OC)(O)	116.3470	0.000	1	116.3470	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[5]C[5]2Rh)(OC)(O)	O(CC[5]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[5]C[5]2Rh)(OC)(O)	116.8160	0.000	1	116.8160	0.000	1	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCHH)	C(CHHP)(OC)(H)2	C(C[5]C[5]2Ru)(OC)(O)	O(CC[5]O)(CCHH)	C(CHHP)(OC)(H)2	C(C[5]C[5]2Ru)(OC)(O)	114.0169	0.676	7	114.0169	0.457	7	116.6477	1.281	631	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[3,6,6]C[6]O[6])(OC)(O)	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[3,6,6]C[6]O[6])(OC)(O)	115.8330	0.000	1	115.8330	0.000	1	117.1481	0.919	42	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	117.1625	0.609	2	117.1625	0.371	2	117.1481	0.919	42	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	116.7720	1.204	11	116.7720	1.448	11	117.1481	0.919	42	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[3x6]C[6]2)(OC)(O)	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[3x6]C[6]2)(OC)(O)	117.1188	0.963	4	117.1188	0.927	4	117.1481	0.919	42	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	117.2173	0.825	3	117.2173	0.680	3	117.1481	0.919	42	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[6,6]2C[6])(OC)(O)	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[6,6]2C[6])(OC)(O)	117.2542	0.932	4	117.2542	0.868	4	117.1481	0.919	42	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[6,6]2H)(OC)(O)	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[6,6]2H)(OC)(O)	117.1236	0.953	5	117.1236	0.909	5	117.1481	0.919	42	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	117.2686	0.623	9	117.2686	0.388	9	117.1481	0.919	42	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	119.1280	0.000	1	119.1280	0.000	1	117.1481	0.919	42	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[6,6]N[6]O[6])(OC)(O)	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]C[6,6]N[6]O[6])(OC)(O)	118.0700	0.000	1	118.0700	0.000	1	117.1481	0.919	42	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]O[6,6]C[6]O[6])(OC)(O)	O(CC[6,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6,6]O[6,6]C[6]O[6])(OC)(O)	118.1920	0.000	1	118.1920	0.000	1	117.1481	0.919	42	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	O(CC[6]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	115.1520	0.000	1	115.1520	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6]C[6,6a]2C[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CCHH)(OC)(H)2	C(C[6]C[6,6a]2C[6])(OC)(O)	116.1540	0.000	1	116.1540	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CC[6a]HH)(OC)(H)2	C(C[6]C[6]2C)(OC)(O)	O(CC[6]O)(CCHH)	C(CC[6a]HH)(OC)(H)2	C(C[6]C[6]2C)(OC)(O)	116.4530	0.675	2	116.4530	0.455	2	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CF3)(OC)(H)2	C(C[6]C[6]2C)(OC)(O)	O(CC[6]O)(CCHH)	C(CF3)(OC)(H)2	C(C[6]C[6]2C)(OC)(O)	115.1980	0.000	1	115.1980	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[3,6]C[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[3,6]C[6]H)(OC)(O)	116.4190	0.000	1	116.4190	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[3x6]C[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[3x6]C[6]H)(OC)(O)	116.4320	0.000	1	116.4320	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]2C)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]2C)(OC)(O)	116.4690	0.000	1	116.4690	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]2H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]2H)(OC)(O)	117.4075	0.059	2	117.4075	0.003	2	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]C[6,6]C)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]C[6,6]C)(OC)(O)	117.7040	0.000	1	117.7040	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]C[6,6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]C[6,6]H)(OC)(O)	117.0920	0.153	2	117.0920	0.023	2	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]C[6]C)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]C[6]C)(OC)(O)	116.9519	1.014	9	116.9519	1.028	9	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	117.0885	1.023	39	117.0885	1.046	39	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]C[6]N)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]C[6]N)(OC)(O)	116.1770	0.000	1	116.1770	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]C[6]O)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]C[6]O)(OC)(O)	117.2886	1.571	7	117.2886	2.468	7	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]N[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]N[6]H)(OC)(O)	117.4092	1.038	5	117.4092	1.077	5	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]S[6]C)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]S[6]C)(OC)(O)	116.9117	0.646	3	116.9117	0.418	3	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]S[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5,6]S[6]H)(OC)(O)	115.3660	0.000	1	115.3660	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	116.9960	0.892	6	116.9960	0.796	6	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5a,6]C[6]C)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5a,6]C[6]C)(OC)(O)	116.6315	1.752	2	116.6315	3.068	2	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5a,6]C[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5a,6]C[6]H)(OC)(O)	117.4117	1.258	16	117.4117	1.583	16	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5a,6]N[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5a,6]N[6]H)(OC)(O)	117.2100	0.000	1	117.2100	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5a]C[6]N[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[5a]C[6]N[6])(OC)(O)	116.7520	0.000	1	116.7520	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	116.3970	1.987	8	116.3970	3.949	8	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6]C[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6]C[6]H)(OC)(O)	116.9775	1.331	10	116.9775	1.773	10	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6]N[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6]N[6]H)(OC)(O)	115.9425	1.372	2	115.9425	1.884	2	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6]O[6]C)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6]O[6]C)(OC)(O)	117.6887	0.887	4	117.6887	0.786	4	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6]O[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6]O[6]H)(OC)(O)	116.9820	0.000	1	116.9820	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6]S[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6]S[6]H)(OC)(O)	116.4050	0.000	1	116.4050	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	116.9290	0.000	1	116.9290	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]C[5a]N[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]C[5a]N[6])(OC)(O)	116.0710	0.000	1	116.0710	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]C[6]C)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]C[6]C)(OC)(O)	116.5591	1.154	7	116.5591	1.332	7	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]C[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]C[6]H)(OC)(O)	116.6840	0.420	2	116.6840	0.176	2	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]C[6]O)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]C[6]O)(OC)(O)	117.9330	0.000	1	117.9330	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	115.6020	0.136	2	115.6020	0.018	2	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]N[6]C)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]N[6]C)(OC)(O)	116.1870	0.052	2	116.1870	0.003	2	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]N[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6,6a]N[6]H)(OC)(O)	116.9545	1.582	2	116.9545	2.502	2	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2C)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2C)(OC)(O)	116.6177	1.159	50	116.6177	1.343	50	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2Cl)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2Cl)(OC)(O)	117.0860	0.000	1	117.0860	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2F)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2F)(OC)(O)	115.8942	0.886	4	115.8942	0.785	4	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2H)(OC)(O)	116.6833	1.055	76	116.6833	1.113	76	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2N)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2N)(OC)(O)	116.7381	0.608	8	116.7381	0.369	8	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2O)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2O)(OC)(O)	117.9010	0.000	1	117.9010	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2S)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2S)(OC)(O)	116.0940	1.798	3	116.0940	3.233	3	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2S[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]2S[6])(OC)(O)	115.9460	0.000	1	115.9460	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]N[6]C)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]N[6]C)(OC)(O)	116.5042	0.859	9	116.5042	0.738	9	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]N[6]H)(OC)(O)	116.0440	1.506	20	116.0440	2.267	20	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]N[6]S)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]N[6]S)(OC)(O)	116.0360	0.000	1	116.0360	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]O[6]C)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]O[6]C)(OC)(O)	117.1319	1.365	10	117.1319	1.863	10	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]O[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]O[6]H)(OC)(O)	116.7335	0.900	10	116.7335	0.811	10	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]O[6]N)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]O[6]N)(OC)(O)	116.7810	0.000	1	116.7810	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]O[6]O)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]O[6]O)(OC)(O)	115.9044	0.675	7	115.9044	0.456	7	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]S[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6]S[6]H)(OC)(O)	116.4246	0.652	10	116.4246	0.425	10	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6a]C[6]2)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6a]C[6]2)(OC)(O)	117.0280	0.000	1	117.0280	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6a]N[6]O[6])(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]C[6a]N[6]O[6])(OC)(O)	116.3610	0.000	1	116.3610	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[5,6]P[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[5,6]P[6]H)(OC)(O)	116.3710	0.000	1	116.3710	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[5a,6]C[5,6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[5a,6]C[5,6]H)(OC)(O)	116.5180	0.450	2	116.5180	0.202	2	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[6]2C)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[6]2C)(OC)(O)	115.8628	0.899	4	115.8628	0.808	4	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[6]O[6]H)(OC)(O)	O(CC[6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[6]N[6]O[6]H)(OC)(O)	115.9310	0.000	1	115.9310	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[6]C[6]2H)(OC)(O)	O(CC[6]O)(CCHH)	C(CHHO)(OC)(H)2	C(C[6]C[6]2H)(OC)(O)	118.1450	0.000	1	118.1450	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CHHS)(OC)(H)2	C(C[6]C[6]2C)(OC)(O)	O(CC[6]O)(CCHH)	C(CHHS)(OC)(H)2	C(C[6]C[6]2C)(OC)(O)	114.5690	1.056	2	114.5690	1.116	2	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CN[6]HH)(OC)(H)2	C(C[6]C[6]2C)(OC)(O)	O(CC[6]O)(CCHH)	C(CN[6]HH)(OC)(H)2	C(C[6]C[6]2C)(OC)(O)	117.6440	0.000	1	117.6440	0.000	1	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCHH)	C(CSiHH)(OC)(H)2	C(C[6]C[6]2C)(OC)(O)	O(CC[6]O)(CCHH)	C(CSiHH)(OC)(H)2	C(C[6]C[6]2C)(OC)(O)	115.9520	1.096	2	115.9520	1.201	2	116.6975	1.292	376	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C[5]-4:O-2:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CC[5]HH)	C(C[5]C[5]N[5]C)(OC)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CC[5]HH)	C(C[5]C[5]N[5]C)(OC)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	117.1730	0.000	1	117.1730	0.000	1	116.1505	0.774	4	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C[5]-4:O-2:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CC[5]HH)	C(C[5]C[5]N[5]H)(OC)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CC[5]HH)	C(C[5]C[5]N[5]H)(OC)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	115.0480	0.000	1	115.0480	0.000	1	116.1505	0.774	4	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C[5]-4:O-2:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CC[5]HH)	C(C[5]C[5]O[5]H)(OC)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CC[5]HH)	C(C[5]C[5]O[5]H)(OC)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	116.1905	0.240	2	116.1905	0.057	2	116.1505	0.774	4	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:1:	C-3:C-4:	C[6]-4:O-2:H-1:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CC[6]HH)	C(C[6]C[5,6]C[6]H)(OC)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CC[6]HH)	C(C[6]C[5,6]C[6]H)(OC)(H)2	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	116.4737	1.103	3	116.4737	1.216	3	116.4737	1.216	3	116.6766	1.249	1373	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:2:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:O-2:O-2:	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(OSn)(OC)	O(CC[5,6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6]O)(OSn)(OC)	117.4990	0.000	1	117.4990	0.000	1	117.4990	0.000	1	117.4990	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	4:3:2:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5,6]-4:C-3:O-2:	O(CC[5,6]C)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]C[6]O[5])(CHH)(OC)	O(CC[5,6]C)(CCHH)	C(CH3)(OC)(H)2	C(C[5,6]C[5,6]C[6]O[5])(CHH)(OC)	117.2140	0.000	1	117.2140	0.000	1	117.2140	0.000	1	117.2140	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:1:1:	6:2:1:	C-3:C-4:	C-4:O-2:H-1:H-1:	C[5x3,5x5,20x6]-6:O-2:O-1:	O(CC[5x3,5x5,20x6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(OC)(O)	O(CC[5x3,5x5,20x6]O)(CCHH)	C(CH3)(OC)(H)2	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(OC)(O)	115.7370	0.000	1	115.7370	0.000	1	115.7370	0.000	1	115.7370	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:2:1:	3:2:1:	C-3:C-4:	C-4:C-2:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHO)(CN)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHO)(CN)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	115.4435	0.364	2	115.4435	0.133	2	115.4435	0.133	2	116.1930	1.762	5	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:2:1:	3:2:1:	C-3:C-4:	C-4:O-2:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHO)	C(CH3)(OC)2(H)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCHO)	C(CH3)(OC)2(H)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	118.0290	0.000	1	118.0290	0.000	1	116.6927	2.522	3	116.1930	1.762	5	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:2:1:	3:2:1:	C-3:C-4:	C-4:O-2:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCHO)	C(CHHO)(OC)2(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCHO)	C(CHHO)(OC)2(H)	C(C[6a]C[6a]2)(OC)(O)	116.0245	1.538	2	116.0245	2.365	2	116.6927	2.522	3	116.1930	1.762	5	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:2:1:	4:2:1:	C-3:C-4:	C-4:C-2:O-2:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CCCH)	C(CCHH)(CC)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CCCH)	C(CCHH)(CC)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	114.3630	0.000	1	114.3630	0.000	1	115.3400	1.909	2	115.3400	1.909	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:2:2:1:	4:2:1:	C-3:C-4:	C-4:C-2:O-2:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CCCH)	C(CC[5a]HH)(CC)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CCCH)	C(CC[5a]HH)(CC)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	116.3170	0.000	1	116.3170	0.000	1	115.3400	1.909	2	115.3400	1.909	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCCH)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCCH)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.7193	1.808	4	117.7193	3.268	4	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCCN)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCCN)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.8610	0.000	1	117.8610	0.000	1	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCFF)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCFF)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.9745	0.233	2	116.9745	0.054	2	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHH)(CCC)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHH)(CCC)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.1560	1.024	3	116.1560	1.049	3	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHH)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHH)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.3452	1.664	5	117.3452	2.767	5	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHH)(CCO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHH)(CCO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.4070	0.000	1	117.4070	0.000	1	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHH)(COO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHH)(COO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.7095	0.500	2	117.7095	0.250	2	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHO)(CCC)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHO)(CCC)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.4464	1.635	7	116.4464	2.674	7	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHO)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHO)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	115.2640	0.000	1	115.2640	0.000	1	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHO)(CNO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHO)(CNO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	115.1166	1.545	9	115.1166	2.386	9	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHO)(COO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHO)(COO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.1769	1.336	46	116.1769	1.785	46	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[3]HH)(CCC)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[3]HH)(CCC)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.2750	0.000	1	117.2750	0.000	1	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[6a]CN)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[6a]CN)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.8300	0.000	1	117.8300	0.000	1	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[6a]N[6]H)(CC[5a]O)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[6a]N[6]H)(CC[5a]O)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	114.2990	0.000	1	114.2990	0.000	1	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CH3)(CCC)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CH3)(CCC)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	120.5890	4.295	2	120.5890	18.447	2	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CH3)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CH3)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	115.7500	0.368	4	115.7500	0.136	4	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CH3)(CCO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CH3)(CCO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.5120	0.000	1	116.5120	0.000	1	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CH3)(CNO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CH3)(CNO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	115.2320	0.809	4	115.2320	0.655	4	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CHHO)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CHHO)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.4760	0.000	1	116.4760	0.000	1	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	3:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CN[5a]HH)(CC[6a]O)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CN[5a]HH)(CC[6a]O)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	115.2267	0.897	31	115.2267	0.804	31	116.0694	2.375	127	116.0694	2.375	127	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	4:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[4]-4:O-2:O-1:	O(CC[4]O)(CCCH)	C(CCHH)(CCH)(OC)(H)	C(C[4]C[4]2H)(OC)(O)	O(CC[4]O)(CCCH)	C(CCHH)(CCH)(OC)(H)	C(C[4]C[4]2H)(OC)(O)	117.1910	0.000	1	117.1910	0.000	1	117.1910	0.000	1	116.2829	1.218	8	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	4:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CCCH)	C(CCHO)(CCH)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CCCH)	C(CCHO)(CCH)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	116.2110	0.000	1	116.2110	0.000	1	116.6110	0.320	2	116.2829	1.218	8	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	4:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CCCH)	C(CCHO)(CCO)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CCCH)	C(CCHO)(CCO)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	117.0110	0.000	1	117.0110	0.000	1	116.6110	0.320	2	116.2829	1.218	8	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	4:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CCCH)(CCC)(OC)(H)	C(C[5]C[5]2Fe)(OC)(O)	O(CC[5]O)(CCCH)	C(CCCH)(CCC)(OC)(H)	C(C[5]C[5]2Fe)(OC)(O)	116.7310	0.000	1	116.7310	0.000	1	115.9700	1.669	5	116.2829	1.218	8	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	4:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CCCH)(CNO)(OC)(H)	C(C[5]C[5]N[5]H)(OC)(O)	O(CC[5]O)(CCCH)	C(CCCH)(CNO)(OC)(H)	C(C[5]C[5]N[5]H)(OC)(O)	113.7820	0.000	1	113.7820	0.000	1	115.9700	1.669	5	116.2829	1.218	8	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	4:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CCHH)(CCH)(OC)(H)	C(C[5]C[5]N[5]H)(OC)(O)	O(CC[5]O)(CCCH)	C(CCHH)(CCH)(OC)(H)	C(C[5]C[5]N[5]H)(OC)(O)	117.0490	0.000	1	117.0490	0.000	1	115.9700	1.669	5	116.2829	1.218	8	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	4:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CH3)(CNO)(OC)(H)	C(C[5]C[5]2H)(OC)(O)	O(CC[5]O)(CCCH)	C(CH3)(CNO)(OC)(H)	C(C[5]C[5]2H)(OC)(O)	115.9380	0.000	1	115.9380	0.000	1	115.9700	1.669	5	116.2829	1.218	8	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:3:2:1:	4:2:1:	C-3:C-4:	C-4:C-3:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CH3)(COO)(OC)(H)	C(C[5]O[5]2C)(OC)(O)	O(CC[5]O)(CCCH)	C(CH3)(COO)(OC)(H)	C(C[5]O[5]2C)(OC)(O)	116.3500	0.000	1	116.3500	0.000	1	115.9700	1.669	5	116.2829	1.218	8	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5]-3:O-2:O-1:	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5]2)(OC)(O)	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5]2)(OC)(O)	116.5690	0.000	1	116.5690	0.000	1	116.5690	0.000	1	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5a]C[5a]2)(OC)(O)	O(CC[5a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5a]C[5a]2)(OC)(O)	116.8390	0.000	1	116.8390	0.000	1	117.0563	0.234	4	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	O(CC[5a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	117.6400	0.000	1	117.6400	0.000	1	117.0563	0.234	4	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5a]C[5a]O[5a])(OC)(O)	O(CC[5a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5a]C[5a]O[5a])(OC)(O)	117.2240	0.000	1	117.2240	0.000	1	117.0563	0.234	4	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CCCH)	C(CHHS)2(OC)(H)	C(C[5a]C[5a]O[5a])(OC)(O)	O(CC[5a]O)(CCCH)	C(CHHS)2(OC)(H)	C(C[5a]C[5a]O[5a])(OC)(O)	116.5220	0.000	1	116.5220	0.000	1	117.0563	0.234	4	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6,6]-3:O-2:O-1:	O(CC[6,6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	O(CC[6,6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6,6]C[3x6]C[6,6])(OC)(O)	115.8430	0.000	1	115.8430	0.000	1	115.8430	0.000	1	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6]2)(OC)(O)	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6]2)(OC)(O)	117.3018	1.082	21	117.3018	1.171	21	117.3116	1.117	22	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6]-3:O-2:O-1:	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6]N[6])(OC)(O)	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6]N[6])(OC)(O)	117.5170	0.000	1	117.5170	0.000	1	117.3116	1.117	22	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CBrCH)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CBrCH)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.8515	0.711	2	117.8515	0.505	2	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CBrHH)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CBrHH)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	119.0020	0.000	1	119.0020	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCCH)(CC3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCCH)(CC3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	119.3510	0.000	1	119.3510	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCCH)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCCH)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.3997	0.846	9	118.3997	0.716	9	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCCH)(CCHN)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCCH)(CCHN)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.7485	1.302	2	118.7485	1.695	2	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCCH)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCCH)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.6100	0.000	1	118.6100	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCFH)(CHHN)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCFH)(CHHN)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.9660	0.322	4	117.9660	0.104	4	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHH)(CC3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHH)(CC3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.6475	0.811	2	117.6475	0.658	2	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHH)(CCHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHH)(CCHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.2342	1.087	13	117.2342	1.181	13	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHH)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHH)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.7084	1.140	31	117.7084	1.299	31	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHH)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHH)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.9238	1.891	17	117.9238	3.576	17	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHO)(CC3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHO)(CC3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.6713	0.738	3	117.6713	0.545	3	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHO)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHO)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.0895	0.221	2	116.0895	0.049	2	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHO)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHO)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.5763	0.711	7	117.5763	0.505	7	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CCHO)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CCHO)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	119.2415	0.866	2	119.2415	0.750	2	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[3]CH)(CC[5]CH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[3]CH)(CC[5]CH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	115.5110	0.000	1	115.5110	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[3]HH)(CCHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[3]HH)(CCHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.5795	1.139	2	118.5795	1.298	2	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[3]HH)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[3]HH)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.1710	0.403	2	116.1710	0.162	2	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[5,5]HH)(CCCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[5,5]HH)(CCCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	119.0520	0.000	1	119.0520	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[5,5]HO)(CCHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[5,5]HO)(CCHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.7670	0.000	1	116.7670	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[5]CH)(CCCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[5]CH)(CCCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.8700	0.000	1	117.8700	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[5]CH)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[5]CH)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.7060	0.000	1	117.7060	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[5]HH)(CCHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[5]HH)(CCHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.3760	0.000	1	117.3760	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[5]HH)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[5]HH)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.0090	0.000	1	118.0090	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[6]HH)(CCHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[6]HH)(CCHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.9130	0.000	1	117.9130	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[6]HH)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[6]HH)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.2720	0.000	1	118.2720	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[6a]CC)(CF3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[6a]CC)(CF3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.5840	0.000	1	117.5840	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[6a]CH)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[6a]CH)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	119.4480	0.000	1	119.4480	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[6a]CH)(CF3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[6a]CH)(CF3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.6710	0.000	1	117.6710	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[6a]C[6]H)(CCCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[6a]C[6]H)(CCCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.4590	0.000	1	118.4590	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[6a]HH)(CCHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[6a]HH)(CCHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.2390	0.000	1	118.2390	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[6a]HH)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[6a]HH)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.0260	0.000	1	118.0260	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CC[6a]HO)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CC[6a]HO)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.7730	0.000	1	117.7730	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CClHH)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CClHH)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.8390	0.000	1	117.8390	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CClHH)(CHHS)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CClHH)(CHHS)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.1220	0.000	1	117.1220	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CF3)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CF3)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.7463	0.719	3	116.7463	0.516	3	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CFHH)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CFHH)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.6665	0.203	2	116.6665	0.041	2	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6a]C[6a,6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6a]C[6a,6a]2)(OC)(O)	117.9282	1.094	4	117.9282	1.197	4	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	117.7624	0.466	5	117.7624	0.217	5	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.3236	0.936	13	117.3236	0.876	13	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6a]C[6a]N[6a])(OC)(O)	O(CC[6a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6a]C[6a]N[6a])(OC)(O)	117.5880	0.000	1	117.5880	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6a]C[6a]O[6a])(OC)(O)	O(CC[6a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6a]C[6a]O[6a])(OC)(O)	117.0520	0.000	1	117.0520	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CHHO)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CHHO)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.6328	0.821	4	117.6328	0.675	4	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CHHS)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CHHS)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.4280	0.000	1	116.4280	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CN[5a]HH)(CClHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CN[5a]HH)(CClHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.1900	0.543	2	118.1900	0.295	2	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CN[5a]HH)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CN[5a]HH)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.5820	0.000	1	117.5820	0.000	1	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CN[6]HH)(CCHN)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CN[6]HH)(CCHN)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.7225	0.760	2	118.7225	0.578	2	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CCCH)	C(CSeHH)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CCCH)	C(CSeHH)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	115.4315	0.202	2	115.4315	0.041	2	117.6916	1.328	160	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]C[5,5]N[5])(OC)(O)	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]C[5,5]N[5])(OC)(O)	116.6710	0.000	1	116.6710	0.000	1	117.0285	1.166	26	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]C[5,6]N[5])(OC)(O)	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]C[5,6]N[5])(OC)(O)	116.6170	0.000	1	116.6170	0.000	1	117.0285	1.166	26	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]C[5,6a]C[5])(OC)(O)	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]C[5,6a]C[5])(OC)(O)	117.1260	0.000	1	117.1260	0.000	1	117.0285	1.166	26	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]C[5]2)(OC)(O)	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]C[5]2)(OC)(O)	117.1480	0.000	1	117.1480	0.000	1	117.0285	1.166	26	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]C[5]N[5])(OC)(O)	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]C[5]N[5])(OC)(O)	117.0918	1.212	10	117.0918	1.468	10	117.0285	1.166	26	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]N[5,5]C[5])(OC)(O)	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]N[5,5]C[5])(OC)(O)	116.0810	0.000	1	116.0810	0.000	1	117.0285	1.166	26	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]N[5]P[5])(OC)(O)	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]N[5]P[5])(OC)(O)	116.8800	1.118	9	116.8800	1.249	9	117.0285	1.166	26	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]N[5]S[5])(OC)(O)	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]N[5]S[5])(OC)(O)	117.1160	0.000	1	117.1160	0.000	1	117.0285	1.166	26	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	N[5]-3:O-2:O-1:	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]Si[5,6]N[5])(OC)(O)	O(CN[5]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5]Si[5,6]N[5])(OC)(O)	119.1440	0.000	1	119.1440	0.000	1	117.0285	1.166	26	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5a]C[5a]N[5a])(OC)(O)	O(CN[5a]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5a]C[5a]N[5a])(OC)(O)	117.0830	0.161	2	117.0830	0.026	2	116.6713	0.521	3	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5a]C[5a]S[5a])(OC)(O)	O(CN[5a]O)(CCCH)	C(CH3)2(OC)(H)	C(N[5a]C[5a]S[5a])(OC)(O)	115.8480	0.000	1	115.8480	0.000	1	116.6713	0.521	3	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CCCH)	C(CH3)2(OC)(H)	C(N[6]C[6]N[6])(OC)(O)	O(CN[6]O)(CCCH)	C(CH3)2(OC)(H)	C(N[6]C[6]N[6])(OC)(O)	116.0613	1.251	3	116.0613	1.565	3	116.0957	1.048	4	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	N[6]-3:O-2:O-1:	O(CN[6]O)(CCCH)	C(CH3)2(OC)(H)	C(N[6]N[6]2)(OC)(O)	O(CN[6]O)(CCCH)	C(CH3)2(OC)(H)	C(N[6]N[6]2)(OC)(O)	116.1990	0.000	1	116.1990	0.000	1	116.0957	1.048	4	117.5080	1.343	221	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:2:2:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-2:	O(CC[6a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6a]C[6a]2)(ORu)(OC)	O(CC[6a]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6a]C[6a]2)(ORu)(OC)	117.5650	0.619	3	117.5650	0.383	3	117.5650	0.383	3	117.5650	0.383	3	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:3:2:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CCCH)	C(CC[6a]HO)(CH3)(OC)(H)	C(C[6a]C[6a]2)(CCH)(OC)	O(CC[6a]C)(CCCH)	C(CC[6a]HO)(CH3)(OC)(H)	C(C[6a]C[6a]2)(CCH)(OC)	121.9630	0.000	1	121.9630	0.000	1	120.7965	2.721	2	120.7965	2.721	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	3:3:2:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CCCH)	C(CHHN)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(CCH)(OC)	O(CC[6a]C)(CCCH)	C(CHHN)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(CCH)(OC)	119.6300	0.000	1	119.6300	0.000	1	120.7965	2.721	2	120.7965	2.721	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCCH)	C(CCHH)(CH3)(OC)(H)	C(C[3]C[3]O[3]H)(OC)(O)	O(CC[3]O)(CCCH)	C(CCHH)(CH3)(OC)(H)	C(C[3]C[3]O[3]H)(OC)(O)	119.1320	0.360	3	119.1320	0.129	3	119.3496	0.375	5	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[3]-4:O-2:O-1:	O(CC[3]O)(CCCH)	C(CCHO)(CHHO)(OC)(H)	C(C[3]C[3]2H)(OC)(O)	O(CC[3]O)(CCCH)	C(CCHO)(CHHO)(OC)(H)	C(C[3]C[3]2H)(OC)(O)	119.6760	0.942	2	119.6760	0.887	2	119.3496	0.375	5	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[4,4,6]-4:O-2:O-1:	O(CC[4,4,6]O)(CCCH)	C(CCHH)(CH3)(OC)(H)	C(C[4,4,6]C[4,4,6]2C[4,6])(OC)(O)	O(CC[4,4,6]O)(CCCH)	C(CCHH)(CH3)(OC)(H)	C(C[4,4,6]C[4,4,6]2C[4,6])(OC)(O)	119.4425	2.436	4	119.4425	5.933	4	119.4425	5.933	4	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CCCH)	C(CCCH)(CCHH)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CCCH)	C(CCCH)(CCHH)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	117.4370	0.000	1	117.4370	0.000	1	117.2353	0.243	4	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CCCH)	C(CCHO)(CH3)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CCCH)	C(CCHO)(CH3)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	116.8760	0.000	1	116.8760	0.000	1	117.2353	0.243	4	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CCCH)	C(CCHO)(CHHO)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CCCH)	C(CCHO)(CHHO)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	117.3140	0.740	2	117.3140	0.547	2	117.2353	0.243	4	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	O(CC[5,5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	117.9860	0.861	2	117.9860	0.742	2	116.7637	1.046	6	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(OC)(O)	O(CC[5,5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(OC)(O)	116.1525	0.051	4	116.1525	0.003	4	116.7637	1.046	6	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5,6]C[5,6]2O[5])(OC)(O)	O(CC[5,6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5,6]C[5,6]2O[5])(OC)(O)	117.1010	0.000	1	117.1010	0.000	1	117.4635	0.263	2	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	O(CC[5,6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	117.8260	0.000	1	117.8260	0.000	1	117.4635	0.263	2	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CCCH)2(OC)(H)	C(C[5]C[5,5a]N[5]C)(OC)(O)	O(CC[5]O)(CCCH)	C(CCCH)2(OC)(H)	C(C[5]C[5,5a]N[5]C)(OC)(O)	119.7430	0.000	1	119.7430	0.000	1	117.6933	0.836	34	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5,6a]C[5,5]C)(OC)(O)	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5,6a]C[5,5]C)(OC)(O)	118.2320	0.974	2	118.2320	0.949	2	117.6933	0.836	34	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5,6a]C[5,5]C[6a])(OC)(O)	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5,6a]C[5,5]C[6a])(OC)(O)	116.7860	0.000	1	116.7860	0.000	1	117.6933	0.836	34	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	117.6275	0.612	2	117.6275	0.374	2	117.6933	0.836	34	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5,6a]C[5]H)(OC)(O)	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5,6a]C[5]H)(OC)(O)	118.0370	0.000	1	118.0370	0.000	1	117.6933	0.836	34	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5,6a]C[5]O)(OC)(O)	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5,6a]C[5]O)(OC)(O)	116.4270	0.000	1	116.4270	0.000	1	117.6933	0.836	34	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5,6a]C[6a]C[5])(OC)(O)	117.1860	1.201	2	117.1860	1.442	2	117.6933	0.836	34	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5,6a]N[5]C)(OC)(O)	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5,6a]N[5]C)(OC)(O)	117.6080	0.964	2	117.6080	0.930	2	117.6933	0.836	34	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5]2C)(OC)(O)	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5]2C)(OC)(O)	117.6310	1.263	5	117.6310	1.596	5	117.6933	0.836	34	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5]2O)(OC)(O)	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5]2O)(OC)(O)	118.3180	0.280	4	118.3180	0.078	4	117.6933	0.836	34	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5]O[5]H)(OC)(O)	O(CC[5]O)(CCCH)	C(CH3)2(OC)(H)	C(C[5]C[5]O[5]H)(OC)(O)	117.5602	0.814	12	117.5602	0.663	12	117.6933	0.836	34	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[5]O)(CCCH)	C(CHHO)(CH3)(OC)(H)	C(C[5]C[5]2Fe)(OC)(O)	O(CC[5]O)(CCCH)	C(CHHO)(CH3)(OC)(H)	C(C[5]C[5]2Fe)(OC)(O)	117.1230	0.000	1	117.1230	0.000	1	117.6933	0.836	34	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	120.0330	0.000	1	120.0330	0.000	1	118.7403	16.489	21	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6,6a]2C[6])(OC)(O)	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6,6a]2C[6])(OC)(O)	119.1370	0.000	1	119.1370	0.000	1	118.7403	16.489	21	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	118.5390	0.000	1	118.5390	0.000	1	118.7403	16.489	21	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6]2C)(OC)(O)	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6]2C)(OC)(O)	118.2692	1.476	5	118.2692	2.179	5	118.7403	16.489	21	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6]2H)(OC)(O)	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6]2H)(OC)(O)	118.0085	0.009	2	118.0085	0.000	2	118.7403	16.489	21	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6]N[6]H)(OC)(O)	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6]N[6]H)(OC)(O)	116.9685	1.348	2	116.9685	1.818	2	118.7403	16.489	21	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6]S[6]S)(OC)(O)	O(CC[6]O)(CCCH)	C(CH3)2(OC)(H)	C(C[6]C[6]S[6]S)(OC)(O)	117.6500	0.000	1	117.6500	0.000	1	118.7403	16.489	21	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCCH)	C(CHHS)(CC3)(OC)(H)	C(C[6]C[6]2C)(OC)(O)	O(CC[6]O)(CCCH)	C(CHHS)(CC3)(OC)(H)	C(C[6]C[6]2C)(OC)(O)	122.0475	7.928	4	122.0475	62.851	4	118.7403	16.489	21	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCCH)	C(CHHS)(CC3)(OC)(H)	C(C[6]C[6]2H)(OC)(O)	O(CC[6]O)(CCCH)	C(CHHS)(CC3)(OC)(H)	C(C[6]C[6]2H)(OC)(O)	114.8120	0.000	1	114.8120	0.000	1	118.7403	16.489	21	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCCH)	C(CHHS)(CH3)(OC)(H)	C(C[6]C[6]2Br)(OC)(O)	O(CC[6]O)(CCCH)	C(CHHS)(CH3)(OC)(H)	C(C[6]C[6]2Br)(OC)(O)	119.5300	6.590	2	119.5300	43.431	2	118.7403	16.489	21	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C-4:C-4:O-2:H-1:	C[6]-4:O-2:O-1:	O(CC[6]O)(CCCH)	C(CHHS)(CH3)(OC)(H)	C(C[6]C[6]2C)(OC)(O)	O(CC[6]O)(CCCH)	C(CHHS)(CH3)(OC)(H)	C(C[6]C[6]2C)(OC)(O)	114.8260	0.000	1	114.8260	0.000	1	118.7403	16.489	21	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C[3,6]-4:C-4:O-2:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CC[3,6]CH)	C(C[3,6]C[3,6]C[3]C[6])(CCHH)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CC[3,6]CH)	C(C[3,6]C[3,6]C[3]C[6])(CCHH)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	118.2590	0.000	1	118.2590	0.000	1	118.2590	0.000	1	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C[3]-4:C-4:O-2:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CC[3]CH)	C(C[3]C[3]2H)(CCHH)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	117.9920	0.741	3	117.9920	0.549	3	117.9920	0.549	3	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:1:	4:2:1:	C-3:C-4:	C[6]-4:C-4:O-2:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5,5,6]O)(CC[6]CH)	C(C[6]C[6]2H)(CF3)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5,5,6]O)(CC[6]CH)	C(C[6]C[6]2H)(CF3)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	117.3940	0.000	1	117.3940	0.000	1	117.3940	0.000	1	118.0706	5.353	81	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:2:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-2:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CC3)	C(CC[6a]CH)(CH3)(CN)(OC)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CC3)	C(CC[6a]CH)(CH3)(CN)(OC)	C(C[6a]C[6a]2)(OC)(O)	119.1210	0.000	1	119.1210	0.000	1	119.1210	0.000	1	119.1210	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:3:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-3:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)2(CHH)(OC)	C(N[5]C[5,5]C[5])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)2(CHH)(OC)	C(N[5]C[5,5]C[5])(OC)(O)	120.7330	0.000	1	120.7330	0.000	1	120.7330	0.000	1	120.7330	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	B[5a]-3:O-2:O-1:	O(CB[5a]O)(CC3)	C(CH3)3(OC)	C(B[5a]N[5a]2)(OC)(O)	O(CB[5a]O)(CC3)	C(CH3)3(OC)	C(B[5a]N[5a]2)(OC)(O)	122.6850	0.000	2	122.6850	0.000	2	122.6850	0.000	2	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5,6]-3:O-2:O-1:	O(CC[5,6]O)(CC3)	C(CH3)3(OC)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	O(CC[5,6]O)(CC3)	C(CH3)3(OC)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	120.9980	0.057	2	120.9980	0.003	2	120.9980	0.003	2	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-3:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,5]C[5])(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,5]C[5])(OC)(O)	122.0350	0.366	3	122.0350	0.134	3	122.0796	0.264	11	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-3:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2)(OC)(O)	122.2965	0.360	4	122.2965	0.130	4	122.0796	0.264	11	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-3:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]N[5])(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]N[5])(OC)(O)	121.9620	0.896	3	121.9620	0.803	3	122.0796	0.264	11	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-3:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]S[5])(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]S[5])(OC)(O)	121.6990	0.000	1	121.6990	0.000	1	122.0796	0.264	11	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CC3)	C(CH3)3(OC)	C(C[5a]C[5a,6]2)(OC)(O)	O(CC[5a]O)(CC3)	C(CH3)3(OC)	C(C[5a]C[5a,6]2)(OC)(O)	122.7570	0.000	1	122.7570	0.000	1	122.0792	0.582	20	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CC3)	C(CH3)3(OC)	C(C[5a]C[5a,6]C[5a])(OC)(O)	O(CC[5a]O)(CC3)	C(CH3)3(OC)	C(C[5a]C[5a,6]C[5a])(OC)(O)	121.3880	0.225	2	121.3880	0.051	2	122.0792	0.582	20	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CC3)	C(CH3)3(OC)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	O(CC[5a]O)(CC3)	C(CH3)3(OC)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	122.1315	0.402	2	122.1315	0.162	2	122.0792	0.582	20	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CC3)	C(CH3)3(OC)	C(C[5a]C[5a]2)(OC)(O)	O(CC[5a]O)(CC3)	C(CH3)3(OC)	C(C[5a]C[5a]2)(OC)(O)	121.6627	0.760	6	121.6627	0.578	6	122.0792	0.582	20	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5a]-3:O-2:O-1:	O(CC[5a]O)(CC3)	C(CH3)3(OC)	C(C[5a]C[5a]N[5a])(OC)(O)	O(CC[5a]O)(CC3)	C(CH3)3(OC)	C(C[5a]C[5a]N[5a])(OC)(O)	122.4236	0.744	9	122.4236	0.554	9	122.0792	0.582	20	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-3:O-2:O-1:	O(CC[6]O)(CC3)	C(CF3)(CH3)2(OC)	C(C[6]C[6]O[6])(OC)(O)	O(CC[6]O)(CC3)	C(CF3)(CH3)2(OC)	C(C[6]C[6]O[6])(OC)(O)	119.7660	0.000	1	119.7660	0.000	1	121.3509	0.979	56	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-3:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]As[6]C[6])(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]As[6]C[6])(OC)(O)	121.0855	0.857	30	121.0855	0.734	30	121.3509	0.979	56	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-3:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6,6]C[6])(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6,6]C[6])(OC)(O)	121.9833	0.596	3	121.9833	0.355	3	121.3509	0.979	56	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-3:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6,6a]C[6])(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6,6a]C[6])(OC)(O)	122.1460	0.000	1	122.1460	0.000	1	121.3509	0.979	56	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-3:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6]2)(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6]2)(OC)(O)	121.7029	1.131	19	121.7029	1.279	19	121.3509	0.979	56	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-3:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6]O[6])(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6]O[6])(OC)(O)	121.5640	0.000	1	121.5640	0.000	1	121.3509	0.979	56	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-3:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]Si[6]C[6])(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]Si[6]C[6])(OC)(O)	121.3030	0.000	1	121.3030	0.000	1	121.3509	0.979	56	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CC3)	C(CCHH)3(OC)	C(C[6a]C[6a,6a]2)(OC)(O)	O(CC[6a]O)(CC3)	C(CCHH)3(OC)	C(C[6a]C[6a,6a]2)(OC)(O)	122.3300	0.628	3	122.3300	0.394	3	121.4922	0.771	36	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CC3)	C(CC[6a]CH)(CHHO)(CH3)(OC)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CC3)	C(CC[6a]CH)(CHHO)(CH3)(OC)	C(C[6a]C[6a]2)(OC)(O)	121.7340	0.000	1	121.7340	0.000	1	121.4922	0.771	36	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CC3)	C(CH3)3(OC)	C(C[6a]C[5,6a]C[6a])(OC)(O)	O(CC[6a]O)(CC3)	C(CH3)3(OC)	C(C[6a]C[5,6a]C[6a])(OC)(O)	122.0130	0.000	1	122.0130	0.000	1	121.4922	0.771	36	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CC3)	C(CH3)3(OC)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CC3)	C(CH3)3(OC)	C(C[6a]C[5a,6a]C[6a])(OC)(O)	120.9960	0.000	1	120.9960	0.000	1	121.4922	0.771	36	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CC3)	C(CH3)3(OC)	C(C[6a]C[6,6a]C[6a])(OC)(O)	O(CC[6a]O)(CC3)	C(CH3)3(OC)	C(C[6a]C[6,6a]C[6a])(OC)(O)	122.3265	0.438	2	122.3265	0.192	2	121.4922	0.771	36	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CC3)	C(CH3)3(OC)	C(C[6a]C[6a,6a]2)(OC)(O)	O(CC[6a]O)(CC3)	C(CH3)3(OC)	C(C[6a]C[6a,6a]2)(OC)(O)	121.3470	0.000	1	121.3470	0.000	1	121.4922	0.771	36	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CC3)	C(CH3)3(OC)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	O(CC[6a]O)(CC3)	C(CH3)3(OC)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	120.5473	0.566	6	120.5473	0.321	6	121.4922	0.771	36	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CC3)	C(CH3)3(OC)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]O)(CC3)	C(CH3)3(OC)	C(C[6a]C[6a]2)(OC)(O)	121.5264	0.873	20	121.5264	0.762	20	121.4922	0.771	36	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]O)(CC3)	C(CH3)3(OC)	C(C[6a]C[6a]N[6a])(OC)(O)	O(CC[6a]O)(CC3)	C(CH3)3(OC)	C(C[6a]C[6a]N[6a])(OC)(O)	122.1760	0.000	1	122.1760	0.000	1	121.4922	0.771	36	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[3]-3:O-2:O-1:	O(CN[3]O)(CC3)	C(CH3)3(OC)	C(N[3]C[3,5]C[3])(OC)(O)	O(CN[3]O)(CC3)	C(CH3)3(OC)	C(N[3]C[3,5]C[3])(OC)(O)	120.1750	0.000	1	120.1750	0.000	1	120.1647	0.173	4	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[3]-3:O-2:O-1:	O(CN[3]O)(CC3)	C(CH3)3(OC)	C(N[3]C[3]2)(OC)(O)	O(CN[3]O)(CC3)	C(CH3)3(OC)	C(N[3]C[3]2)(OC)(O)	120.1613	0.509	3	120.1613	0.259	3	120.1647	0.173	4	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[4]-3:O-2:O-1:	O(CN[4]O)(CC3)	C(CH3)3(OC)	C(N[4]C[3,4]N[4])(OC)(O)	O(CN[4]O)(CC3)	C(CH3)3(OC)	C(N[4]C[3,4]N[4])(OC)(O)	120.4240	0.341	2	120.4240	0.116	2	120.8431	0.546	24	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[4]-3:O-2:O-1:	O(CN[4]O)(CC3)	C(CH3)3(OC)	C(N[4]C[4,5]C[4])(OC)(O)	O(CN[4]O)(CC3)	C(CH3)3(OC)	C(N[4]C[4,5]C[4])(OC)(O)	122.0860	1.037	3	122.0860	1.075	3	120.8431	0.546	24	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[4]-3:O-2:O-1:	O(CN[4]O)(CC3)	C(CH3)3(OC)	C(N[4]C[4,6]C[4])(OC)(O)	O(CN[4]O)(CC3)	C(CH3)3(OC)	C(N[4]C[4,6]C[4])(OC)(O)	121.0388	0.354	4	121.0388	0.125	4	120.8431	0.546	24	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[4]-3:O-2:O-1:	O(CN[4]O)(CC3)	C(CH3)3(OC)	C(N[4]C[4]2)(OC)(O)	O(CN[4]O)(CC3)	C(CH3)3(OC)	C(N[4]C[4]2)(OC)(O)	120.6623	0.538	13	120.6623	0.289	13	120.8431	0.546	24	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[4]-3:O-2:O-1:	O(CN[4]O)(CC3)	C(CH3)3(OC)	C(N[4]C[4]N[4])(OC)(O)	O(CN[4]O)(CC3)	C(CH3)3(OC)	C(N[4]C[4]N[4])(OC)(O)	120.1815	0.008	2	120.1815	0.000	2	120.8431	0.546	24	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5,5]-3:O-2:O-1:	O(CN[5,5]O)(CC3)	C(CH3)3(OC)	C(N[5,5]C[3x5,6]C[5,5,6])(OC)(O)	O(CN[5,5]O)(CC3)	C(CH3)3(OC)	C(N[5,5]C[3x5,6]C[5,5,6])(OC)(O)	121.5730	0.000	1	121.5730	0.000	1	120.7882	0.828	19	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5,5]-3:O-2:O-1:	O(CN[5,5]O)(CC3)	C(CH3)3(OC)	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	O(CN[5,5]O)(CC3)	C(CH3)3(OC)	C(N[5,5]C[4,5,5]C[5,5])(OC)(O)	120.3319	0.847	8	120.3319	0.718	8	120.7882	0.828	19	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5,5]-3:O-2:O-1:	O(CN[5,5]O)(CC3)	C(CH3)3(OC)	C(N[5,5]C[5,5,6]2)(OC)(O)	O(CN[5,5]O)(CC3)	C(CH3)3(OC)	C(N[5,5]C[5,5,6]2)(OC)(O)	121.0748	0.868	10	121.0748	0.754	10	120.7882	0.828	19	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5,6]-3:O-2:O-1:	O(CN[5,6]O)(CC3)	C(CH3)3(OC)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	O(CN[5,6]O)(CC3)	C(CH3)3(OC)	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	120.7492	0.378	10	120.7492	0.143	10	120.7917	0.167	18	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5,6]-3:O-2:O-1:	O(CN[5,6]O)(CC3)	C(CH3)3(OC)	C(N[5,6]C[5,5,6]N[5,6])(OC)(O)	O(CN[5,6]O)(CC3)	C(CH3)3(OC)	C(N[5,6]C[5,5,6]N[5,6])(OC)(O)	120.7995	0.156	2	120.7995	0.024	2	120.7917	0.167	18	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5,6]-3:O-2:O-1:	O(CN[5,6]O)(CC3)	C(CH3)3(OC)	C(N[5,6]C[5,5,6]O[5,6])(OC)(O)	O(CN[5,6]O)(CC3)	C(CH3)3(OC)	C(N[5,6]C[5,5,6]O[5,6])(OC)(O)	120.7320	0.000	1	120.7320	0.000	1	120.7917	0.167	18	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5,6]-3:O-2:O-1:	O(CN[5,6]O)(CC3)	C(CH3)3(OC)	C(N[5,6]C[5,6]2)(OC)(O)	O(CN[5,6]O)(CC3)	C(CH3)3(OC)	C(N[5,6]C[5,6]2)(OC)(O)	120.8856	0.606	5	120.8856	0.367	5	120.7917	0.167	18	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[3,5]2)(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[3,5]2)(OC)(O)	119.6870	0.000	1	119.6870	0.000	1	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[3,5]C[5])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[3,5]C[5])(OC)(O)	120.8677	2.050	3	120.8677	4.203	3	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[4,5,5]C[5,6a])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[4,5,5]C[5,6a])(OC)(O)	121.4180	0.000	1	121.4180	0.000	1	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[4,5]C[5])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[4,5]C[5])(OC)(O)	121.4132	0.477	5	121.4132	0.228	5	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,5,6]C[5,6a])(OC)(O)	121.1120	0.574	2	121.1120	0.330	2	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,5,6]C[5])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,5,6]C[5])(OC)(O)	120.3640	0.649	3	120.3640	0.421	3	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,5]C[5,6])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,5]C[5,6])(OC)(O)	121.4150	0.024	2	121.4150	0.001	2	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,5]C[5])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,5]C[5])(OC)(O)	120.8329	0.842	30	120.8329	0.710	30	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,6,6]C[5])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,6,6]C[5])(OC)(O)	121.1565	0.926	2	121.1565	0.857	2	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,6]C[5])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,6]C[5])(OC)(O)	121.0948	0.729	17	121.0948	0.531	17	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,6]N[5])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,6]N[5])(OC)(O)	120.0280	0.000	1	120.0280	0.000	1	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,6a]C[3,5])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,6a]C[3,5])(OC)(O)	121.1150	0.435	4	121.1150	0.189	4	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,6a]C[4,5])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,6a]C[4,5])(OC)(O)	119.1920	0.000	1	119.1920	0.000	1	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,6a]C[5,5])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,6a]C[5,5])(OC)(O)	120.8963	0.802	6	120.8963	0.643	6	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,6a]C[5,6])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,6a]C[5,6])(OC)(O)	119.8700	0.252	2	119.8700	0.063	2	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,6a]C[5])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5,6a]C[5])(OC)(O)	120.7765	1.108	123	120.7765	1.228	123	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5]2)(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5]2)(OC)(O)	120.9949	0.987	205	120.9949	0.974	205	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5]N[5])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5]N[5])(OC)(O)	120.6574	1.006	9	120.6574	1.013	9	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5]O[5])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5]O[5])(OC)(O)	120.5029	1.144	9	120.5029	1.308	9	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5]S[5])(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]C[5]S[5])(OC)(O)	121.0161	0.567	7	121.0161	0.321	7	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5]-3:O-2:O-1:	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]N[5]2)(OC)(O)	O(CN[5]O)(CC3)	C(CH3)3(OC)	C(N[5]N[5]2)(OC)(O)	120.1270	0.000	1	120.1270	0.000	1	120.8958	0.996	434	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	120.7190	0.000	1	120.7190	0.000	1	120.6855	0.539	106	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	120.6175	0.740	2	120.6175	0.548	2	120.6855	0.539	106	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a,6]C[5a])(OC)(O)	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a,6]C[5a])(OC)(O)	119.7240	0.000	1	119.7240	0.000	1	120.6855	0.539	106	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a,6a]2)(OC)(O)	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a,6a]2)(OC)(O)	120.7862	1.069	5	120.7862	1.142	5	120.6855	0.539	106	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a,6a]C[5,5a])(OC)(O)	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a,6a]C[5,5a])(OC)(O)	119.9180	0.000	2	119.9180	0.000	2	120.6855	0.539	106	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	120.7170	0.889	27	120.7170	0.790	27	120.6855	0.539	106	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	120.6571	0.638	46	120.6571	0.407	46	120.6855	0.539	106	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a]2)(OC)(O)	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a]2)(OC)(O)	120.7854	0.724	19	120.7854	0.524	19	120.6855	0.539	106	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[5a]-3:O-2:O-1:	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a]N[5a])(OC)(O)	O(CN[5a]O)(CC3)	C(CH3)3(OC)	C(N[5a]C[5a]N[5a])(OC)(O)	120.9050	0.576	3	120.9050	0.332	3	120.6855	0.539	106	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[6,6]-3:O-2:O-1:	O(CN[6,6]O)(CC3)	C(CH3)3(OC)	C(N[6,6]C[3x6]C[6,6])(OC)(O)	O(CN[6,6]O)(CC3)	C(CH3)3(OC)	C(N[6,6]C[3x6]C[6,6])(OC)(O)	121.0505	0.368	2	121.0505	0.136	2	120.7640	0.288	5	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[6,6]-3:O-2:O-1:	O(CN[6,6]O)(CC3)	C(CH3)3(OC)	C(N[6,6]C[3x6]O[6,6])(OC)(O)	O(CN[6,6]O)(CC3)	C(CH3)3(OC)	C(N[6,6]C[3x6]O[6,6])(OC)(O)	120.5730	0.609	3	120.5730	0.371	3	120.7640	0.288	5	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[6]-3:O-2:O-1:	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]C[5,6]C[6])(OC)(O)	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]C[5,6]C[6])(OC)(O)	120.8870	0.825	6	120.8870	0.681	6	120.9178	0.690	149	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[6]-3:O-2:O-1:	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]C[6,6]C[6])(OC)(O)	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]C[6,6]C[6])(OC)(O)	120.9438	1.019	13	120.9438	1.038	13	120.9178	0.690	149	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[6]-3:O-2:O-1:	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]C[6,6a]2)(OC)(O)	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]C[6,6a]2)(OC)(O)	120.4200	0.779	3	120.4200	0.607	3	120.9178	0.690	149	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[6]-3:O-2:O-1:	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]C[6,6a]C[6,6])(OC)(O)	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]C[6,6a]C[6,6])(OC)(O)	120.2210	0.000	1	120.2210	0.000	1	120.9178	0.690	149	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[6]-3:O-2:O-1:	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]C[6,6a]C[6])(OC)(O)	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]C[6,6a]C[6])(OC)(O)	120.4681	1.130	14	120.4681	1.278	14	120.9178	0.690	149	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[6]-3:O-2:O-1:	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]C[6]2)(OC)(O)	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]C[6]2)(OC)(O)	121.0327	0.772	99	121.0327	0.595	99	120.9178	0.690	149	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[6]-3:O-2:O-1:	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]C[6]N[6])(OC)(O)	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]C[6]N[6])(OC)(O)	120.6078	0.727	8	120.6078	0.528	8	120.9178	0.690	149	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[6]-3:O-2:O-1:	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]C[6]O[6])(OC)(O)	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]C[6]O[6])(OC)(O)	120.8153	0.231	3	120.8153	0.053	3	120.9178	0.690	149	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[6]-3:O-2:O-1:	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]N[5,6]C[6])(OC)(O)	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]N[5,6]C[6])(OC)(O)	120.8920	0.000	1	120.8920	0.000	1	120.9178	0.690	149	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[6]-3:O-2:O-1:	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]N[6]2)(OC)(O)	O(CN[6]O)(CC3)	C(CH3)3(OC)	C(N[6]N[6]2)(OC)(O)	120.6860	0.000	1	120.6860	0.000	1	120.9178	0.690	149	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[6a]-3:O-2:O-1:	O(CN[6a]O)(CC3)	C(CH3)3(OC)	C(N[6a]C[6a,6a]2)(OC)(O)	O(CN[6a]O)(CC3)	C(CH3)3(OC)	C(N[6a]C[6a,6a]2)(OC)(O)	119.8020	0.000	1	119.8020	0.000	1	119.9930	0.073	2	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	N[6a]-3:O-2:O-1:	O(CN[6a]O)(CC3)	C(CH3)3(OC)	C(N[6a]C[6a]2)(OC)(O)	O(CN[6a]O)(CC3)	C(CH3)3(OC)	C(N[6a]C[6a]2)(OC)(O)	120.1840	0.000	1	120.1840	0.000	1	119.9930	0.073	2	120.9609	0.897	888	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:2:2:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-3:O-2:O-2:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2)(ORu)(OC)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2)(ORu)(OC)	124.2210	0.000	2	124.2210	0.000	2	124.2210	0.000	2	124.2210	0.000	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:3:2:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CC3)	C(CCHH)(CH3)2(OC)	C(C[6a]C[6a]2)(CCH)(OC)	O(CC[6a]C)(CC3)	C(CCHH)(CH3)2(OC)	C(C[6a]C[6a]2)(CCH)(OC)	119.8900	0.000	1	119.8900	0.000	1	123.2675	22.815	2	123.2675	22.815	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	3:3:2:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6a]-3:C-3:O-2:	O(CC[6a]C)(CC3)	C(CH3)3(OC)	C(C[6a]C[6a]2)(CCH)(OC)	O(CC[6a]C)(CC3)	C(CH3)3(OC)	C(C[6a]C[6a]2)(CCH)(OC)	126.6450	0.000	1	126.6450	0.000	1	123.2675	22.815	2	123.2675	22.815	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[3,5]-4:O-2:O-1:	O(CC[3,5]O)(CC3)	C(CH3)3(OC)	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	O(CC[3,5]O)(CC3)	C(CH3)3(OC)	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	121.5420	0.000	1	121.5420	0.000	1	121.5420	0.000	1	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[3]-4:O-2:O-1:	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3,5,6,6]2C)(OC)(O)	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3,5,6,6]2C)(OC)(O)	121.9680	0.628	6	121.9680	0.395	6	121.3984	0.393	34	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[3]-4:O-2:O-1:	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3,5]2H)(OC)(O)	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3,5]2H)(OC)(O)	121.5313	0.440	3	121.5313	0.194	3	121.3984	0.393	34	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[3]-4:O-2:O-1:	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3,5]C[3]H)(OC)(O)	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3,5]C[3]H)(OC)(O)	122.1150	0.000	1	122.1150	0.000	1	121.3984	0.393	34	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[3]-4:O-2:O-1:	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3,6,6]2C)(OC)(O)	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3,6,6]2C)(OC)(O)	120.6310	0.000	1	120.6310	0.000	1	121.3984	0.393	34	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[3]-4:O-2:O-1:	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3,6]2C)(OC)(O)	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3,6]2C)(OC)(O)	121.5990	0.000	1	121.5990	0.000	1	121.3984	0.393	34	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[3]-4:O-2:O-1:	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3]2C)(OC)(O)	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3]2C)(OC)(O)	121.1670	0.826	7	121.1670	0.682	7	121.3984	0.393	34	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[3]-4:O-2:O-1:	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3]2H)(OC)(O)	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3]2H)(OC)(O)	121.0000	0.446	4	121.0000	0.199	4	121.3984	0.393	34	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[3]-4:O-2:O-1:	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3]C[5]O[3])(OC)(O)	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3]C[5]O[3])(OC)(O)	120.8830	0.000	1	120.8830	0.000	1	121.3984	0.393	34	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[3]-4:O-2:O-1:	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3]N[3]H)(OC)(O)	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3]N[3]H)(OC)(O)	121.0597	0.253	3	121.0597	0.064	3	121.3984	0.393	34	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[3]-4:O-2:O-1:	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3]O[3]H)(OC)(O)	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3]O[3]H)(OC)(O)	121.1640	0.000	1	121.1640	0.000	1	121.3984	0.393	34	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[3]-4:O-2:O-1:	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3]O[3]S)(OC)(O)	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[3]O[3]S)(OC)(O)	121.0815	0.238	2	121.0815	0.057	2	121.3984	0.393	34	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[3]-4:O-2:O-1:	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[6a]C[3]2)(OC)(O)	O(CC[3]O)(CC3)	C(CH3)3(OC)	C(C[3]C[6a]C[3]2)(OC)(O)	121.8102	0.090	4	121.8102	0.008	4	121.3984	0.393	34	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[4]-4:O-2:O-1:	O(CC[4]O)(CC3)	C(CH3)3(OC)	C(C[4]C[4,6]N[4]H)(OC)(O)	O(CC[4]O)(CC3)	C(CH3)3(OC)	C(C[4]C[4,6]N[4]H)(OC)(O)	120.5560	0.000	1	120.5560	0.000	1	121.6401	0.410	8	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[4]-4:O-2:O-1:	O(CC[4]O)(CC3)	C(CH3)3(OC)	C(C[4]C[4]2C)(OC)(O)	O(CC[4]O)(CC3)	C(CH3)3(OC)	C(C[4]C[4]2C)(OC)(O)	121.8173	0.652	4	121.8173	0.426	4	121.6401	0.410	8	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[4]-4:O-2:O-1:	O(CC[4]O)(CC3)	C(CH3)3(OC)	C(C[4]C[4]N[4]H)(OC)(O)	O(CC[4]O)(CC3)	C(CH3)3(OC)	C(C[4]C[4]N[4]H)(OC)(O)	121.7653	0.350	3	121.7653	0.123	3	121.6401	0.410	8	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CC3)	C(CH3)3(OC)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	O(CC[5,5]O)(CC3)	C(CH3)3(OC)	C(C[5,5]C[5,5]C[5]2)(OC)(O)	121.6292	0.970	5	121.6292	0.940	5	121.4285	0.994	6	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5,5]-4:O-2:O-1:	O(CC[5,5]O)(CC3)	C(CH3)3(OC)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	O(CC[5,5]O)(CC3)	C(CH3)3(OC)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	120.4250	0.000	1	120.4250	0.000	1	121.4285	0.994	6	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CC3)	C(CH3)3(OC)	C(C[5,6]C[5,5]O[5,6]C[6])(OC)(O)	O(CC[5,6]O)(CC3)	C(CH3)3(OC)	C(C[5,6]C[5,5]O[5,6]C[6])(OC)(O)	121.8600	0.000	1	121.8600	0.000	1	121.5270	0.988	9	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CC3)	C(CH3)3(OC)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	O(CC[5,6]O)(CC3)	C(CH3)3(OC)	C(C[5,6]C[5,6]C[5]C[6])(OC)(O)	121.9546	1.099	5	121.9546	1.208	5	121.5270	0.988	9	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CC3)	C(CH3)3(OC)	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	O(CC[5,6]O)(CC3)	C(CH3)3(OC)	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	120.7840	0.000	1	120.7840	0.000	1	121.5270	0.988	9	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5,6]-4:O-2:O-1:	O(CC[5,6]O)(CC3)	C(CH3)3(OC)	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	O(CC[5,6]O)(CC3)	C(CH3)3(OC)	C(C[5,6]O[5,6]C[5]C[6])(OC)(O)	120.6630	0.035	2	120.6630	0.001	2	121.5270	0.988	9	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CCl3)(CH3)2(OC)	C(C[5]C[5,6a]C[5]C)(OC)(O)	O(CC[5]O)(CC3)	C(CCl3)(CH3)2(OC)	C(C[5]C[5,6a]C[5]C)(OC)(O)	122.0025	1.149	2	122.0025	1.320	2	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CCl3)(CH3)2(OC)	C(C[5]C[5]N[5]C)(OC)(O)	O(CC[5]O)(CC3)	C(CCl3)(CH3)2(OC)	C(C[5]C[5]N[5]C)(OC)(O)	122.8430	0.693	2	122.8430	0.480	2	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[3,5]O[5]C)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[3,5]O[5]C)(OC)(O)	120.3290	0.000	1	120.3290	0.000	1	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[4,5]C[5]C)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[4,5]C[5]C)(OC)(O)	121.7155	0.356	2	121.7155	0.127	2	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,5,6,6]N[5]H)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,5,6,6]N[5]H)(OC)(O)	118.0600	0.000	1	118.0600	0.000	1	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,5,6]C[5]C)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,5,6]C[5]C)(OC)(O)	122.0680	0.000	1	122.0680	0.000	1	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,5]2H)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,5]2H)(OC)(O)	122.0800	0.000	1	122.0800	0.000	1	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,5]C[5]H)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,5]C[5]H)(OC)(O)	122.6607	0.787	6	122.6607	0.619	6	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,5]O[5]C)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,5]O[5]C)(OC)(O)	120.6160	0.000	1	120.6160	0.000	1	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,5]O[5]H)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,5]O[5]H)(OC)(O)	121.1100	0.000	1	121.1100	0.000	1	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,6]C[5]H)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,6]C[5]H)(OC)(O)	121.1180	0.000	1	121.1180	0.000	1	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,6]C[5]S)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,6]C[5]S)(OC)(O)	120.0150	0.000	1	120.0150	0.000	1	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,6]N[5]C)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,6]N[5]C)(OC)(O)	120.9085	0.640	2	120.9085	0.410	2	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,6]N[5]H)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,6]N[5]H)(OC)(O)	121.0530	0.000	1	121.0530	0.000	1	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,6a]C[5,6]C)(OC)(O)	121.0482	0.657	19	121.0482	0.432	19	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	121.2010	0.000	1	121.2010	0.000	1	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,6a]O[5]C)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5,6a]O[5]C)(OC)(O)	122.2250	1.127	5	122.2250	1.271	5	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2C)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2C)(OC)(O)	121.2837	1.266	28	121.2837	1.603	28	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2C[6])(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2C[6])(OC)(O)	122.2685	0.593	2	122.2685	0.352	2	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2H)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2H)(OC)(O)	121.8151	1.072	11	121.8151	1.150	11	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2N)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2N)(OC)(O)	121.9560	0.000	1	121.9560	0.000	1	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2O)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2O)(OC)(O)	121.4267	0.414	4	121.4267	0.172	4	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2S)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2S)(OC)(O)	122.2710	0.000	1	122.2710	0.000	1	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2Ti)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]2Ti)(OC)(O)	121.1985	0.561	2	121.1985	0.314	2	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]N[5]C)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]N[5]C)(OC)(O)	121.5370	1.126	6	121.5370	1.267	6	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]N[5]H)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]N[5]H)(OC)(O)	121.4077	0.643	22	121.4077	0.413	22	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]O[5]C)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]O[5]C)(OC)(O)	121.4708	1.117	5	121.4708	1.247	5	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]O[5]H)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]O[5]H)(OC)(O)	122.5733	0.340	3	122.5733	0.116	3	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]O[5]O)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[5]O[5]O)(OC)(O)	120.6265	0.831	2	120.6265	0.690	2	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[6a]C[5]2)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]C[6a]C[5]2)(OC)(O)	120.8840	0.000	1	120.8840	0.000	1	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]N[5,5]C[5]H)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]N[5,5]C[5]H)(OC)(O)	120.8273	0.765	3	120.8273	0.585	3	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]N[5,6]C[5]H)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]N[5,6]C[5]H)(OC)(O)	121.1620	0.772	2	121.1620	0.596	2	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]N[5a]C[5]2)(OC)(O)	O(CC[5]O)(CC3)	C(CH3)3(OC)	C(C[5]N[5a]C[5]2)(OC)(O)	122.8160	0.000	1	122.8160	0.000	1	121.4605	1.043	142	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CC3)	C(CH3)3(OC)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	O(CC[6,6]O)(CC3)	C(CH3)3(OC)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	123.4890	0.000	1	123.4890	0.000	1	122.3263	1.225	3	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6,6]-4:O-2:O-1:	O(CC[6,6]O)(CC3)	C(CH3)3(OC)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	O(CC[6,6]O)(CC3)	C(CH3)3(OC)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	121.7450	0.649	2	121.7450	0.421	2	122.3263	1.225	3	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[4,6]C[6]C)(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[4,6]C[6]C)(OC)(O)	121.6420	0.704	2	121.6420	0.496	2	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[5,6]2H)(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[5,6]2H)(OC)(O)	122.2380	0.825	3	122.2380	0.681	3	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[5,6]C[6]C)(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[5,6]C[6]C)(OC)(O)	121.7240	0.205	2	121.7240	0.042	2	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[5,6]C[6]H)(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[5,6]C[6]H)(OC)(O)	121.8826	1.310	8	121.8826	1.717	8	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[5,6]C[6a]C[6])(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[5,6]C[6a]C[6])(OC)(O)	121.9360	0.000	1	121.9360	0.000	1	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[5a,6]C[6,6]C)(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[5a,6]C[6,6]C)(OC)(O)	120.3645	0.466	2	120.3645	0.217	2	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	121.8380	0.881	4	121.8380	0.776	4	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6,6a]2C[6])(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6,6a]2C[6])(OC)(O)	121.5280	0.000	1	121.5280	0.000	1	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6,6a]C[6]H)(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6,6a]C[6]H)(OC)(O)	121.3550	0.000	1	121.3550	0.000	1	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	119.0550	0.000	1	119.0550	0.000	1	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6]2C)(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6]2C)(OC)(O)	122.0546	0.599	10	122.0546	0.359	10	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6]2F)(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6]2F)(OC)(O)	121.4287	0.552	4	121.4287	0.304	4	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6]2H)(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6]2H)(OC)(O)	122.0996	0.723	17	122.0996	0.522	17	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6]2O)(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6]2O)(OC)(O)	121.3975	0.196	2	121.3975	0.038	2	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6]N[6]H)(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6]N[6]H)(OC)(O)	122.3295	0.374	2	122.3295	0.140	2	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6]O[6]C)(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6]O[6]C)(OC)(O)	120.6015	0.436	2	120.6015	0.190	2	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6a]C[6]2)(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6a]C[6]2)(OC)(O)	120.2230	0.000	1	120.2230	0.000	1	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6a]C[6]N[6])(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]C[6a]C[6]N[6])(OC)(O)	121.3030	0.000	1	121.3030	0.000	1	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	3:4:	4:4:4:2:	4:2:1:	C-3:C-4:	C-4:C-4:C-4:O-2:	C[6]-4:O-2:O-1:	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]N[5,6]C[6]H)(OC)(O)	O(CC[6]O)(CC3)	C(CH3)3(OC)	C(C[6]N[5,6]C[6]H)(OC)(O)	120.6270	0.000	1	120.6270	0.000	1	121.7420	0.818	65	121.5378	0.887	268	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:1:1:	C-4:C-3:	O-2:Cl-1:Cl-1:Cl-1:	O-2:Cl-1:O-1:	O(CCl3)(CClO)	C(OC)(Cl)3	C(OC)(Cl)(O)	O(CCl3)(CClO)	C(OC)(Cl)3	C(OC)(Cl)(O)	118.2270	0.000	1	118.2270	0.000	1	118.2270	0.000	1	113.7785	40.232	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:1:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:H-1:H-1:	O(CH3)(CHH)	C(OC)(H)3	C(OC)(H)2	O(CH3)(CHH)	C(OC)(H)3	C(OC)(H)2	110.1230	8.123	2	110.1230	65.987	2	110.1230	65.987	2	113.7785	40.232	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:1:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:O-1:O-1:	O(CH3)(COO)	C(OC)(H)3	C(OC)(O)2	O(CH3)(COO)	C(OC)(H)3	C(OC)(O)2	116.6410	0.000	1	116.6410	0.000	1	116.6410	0.000	1	113.7785	40.232	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:Cl-1:H-1:H-1:	O-2:O-2:O-1:	O(CClHH)(COO)	C(OC)(Cl)(H)2	C(OC[6])(OC)(O)	O(CClHH)(COO)	C(OC)(Cl)(H)2	C(OC[6])(OC)(O)	114.9440	0.000	1	114.9440	0.000	1	114.9440	0.000	1	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-2:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC)(OC)(O)	115.6551	1.416	26	115.6551	2.005	26	115.6551	2.005	26	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-2:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NC)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NC)(OC)(O)	115.7013	0.565	3	115.7013	0.319	3	116.0246	0.355	5	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-2:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NC[6a])(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NC[6a])(OC)(O)	116.5190	0.000	1	116.5190	0.000	1	116.0246	0.355	5	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-2:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NN)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NN)(OC)(O)	116.5000	0.000	1	116.5000	0.000	1	116.0246	0.355	5	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:O-2:H-1:	O(CH3)(CHO)	C(OC)(H)3	C(OC)2(H)	O(CH3)(CHO)	C(OC)(H)3	C(OC)2(H)	112.6800	0.000	1	112.6800	0.000	1	112.8923	0.508	4	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:O-2:H-1:	O(CH3)(CHO)	C(OC)(H)3	C(OC[4,6])(OC)(H)	O(CH3)(CHO)	C(OC)(H)3	C(OC[4,6])(OC)(H)	112.6590	0.953	2	112.6590	0.909	2	112.8923	0.508	4	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:O-2:H-1:	O(CH3)(CHO)	C(OC)(H)3	C(OC[5,6])(OC)(H)	O(CH3)(CHO)	C(OC)(H)3	C(OC[5,6])(OC)(H)	113.5710	0.000	1	113.5710	0.000	1	112.8923	0.508	4	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:O-2:O-1:	O(CH3)(COO)	C(OC)(H)3	C(OC)2(O)	O(CH3)(COO)	C(OC)(H)3	C(OC)2(O)	115.3741	0.369	11	115.3741	0.136	11	115.4001	1.242	28	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:O-2:O-1:	O(CH3)(COO)	C(OC)(H)3	C(OC[5])(OC)(O)	O(CH3)(COO)	C(OC)(H)3	C(OC[5])(OC)(O)	115.6642	1.391	4	115.6642	1.934	4	115.4001	1.242	28	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:O-2:O-1:	O(CH3)(COO)	C(OC)(H)3	C(OC[6])(OC)(O)	O(CH3)(COO)	C(OC)(H)3	C(OC[6])(OC)(O)	116.1193	1.441	3	116.1193	2.077	3	115.4001	1.242	28	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:O-2:O-1:	O(CH3)(COO)	C(OC)(H)3	C(OC[6a])(OC)(O)	O(CH3)(COO)	C(OC)(H)3	C(OC[6a])(OC)(O)	114.6180	0.493	6	114.6180	0.243	6	115.4001	1.242	28	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:O-2:O-1:	O(CH3)(COO)	C(OC)(H)3	C(ON[5])(OC)(O)	O(CH3)(COO)	C(OC)(H)3	C(ON[5])(OC)(O)	113.9460	0.455	2	113.9460	0.207	2	115.4001	1.242	28	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:O-2:O-1:	O(CH3)(COO)	C(OC)(H)3	C(ORu)(OC)(O)	O(CH3)(COO)	C(OC)(H)3	C(ORu)(OC)(O)	117.4940	0.000	1	117.4940	0.000	1	115.4001	1.242	28	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:O-2:O-1:	O(CH3)(COO)	C(OC)(H)3	C(OSn)(OC)(O)	O(CH3)(COO)	C(OC)(H)3	C(OSn)(OC)(O)	117.9800	0.000	1	117.9800	0.000	1	115.4001	1.242	28	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:S-2:O-1:	O(CH3)(COS)	C(OC)(H)3	C(OC)(SC)(O)	O(CH3)(COS)	C(OC)(H)3	C(OC)(SC)(O)	116.0467	0.580	3	116.0467	0.336	3	115.9060	0.219	8	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:S-2:O-1:	O(CH3)(COS)	C(OC)(H)3	C(OC)(SN)(O)	O(CH3)(COS)	C(OC)(H)3	C(OC)(SN)(O)	115.6830	0.555	3	115.6830	0.308	3	115.9060	0.219	8	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:S-2:O-1:	O(CH3)(COS)	C(OC)(H)3	C(OC)(SS)(O)	O(CH3)(COS)	C(OC)(H)3	C(OC)(SS)(O)	116.0295	0.067	2	116.0295	0.005	2	115.9060	0.219	8	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:S-2:S-1:	O(CH3)(CSS)	C(OC)(H)3	C(OC)(SC)(S)	O(CH3)(CSS)	C(OC)(H)3	C(OC)(SC)(S)	117.7630	0.000	1	117.7630	0.000	1	117.7630	0.000	1	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	S-2:O-2:O-1:	O(CH3)(COS)	C(OC)(H)3	C(SC[6,6])(OC)(O)	O(CH3)(COS)	C(OC)(H)3	C(SC[6,6])(OC)(O)	116.5460	0.000	1	116.5460	0.000	1	116.5460	0.000	1	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	S-2:O-2:S-1:	O(CH3)(CSS)	C(OC)(H)3	C(SCu)(OC)(S)	O(CH3)(CSS)	C(OC)(H)3	C(SCu)(OC)(S)	118.7650	0.000	1	118.7650	0.000	1	118.7650	0.000	1	115.5359	1.838	75	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-2:N-2:O-2:	O(CH3)(CNN)	C(OC)(H)3	C(NNi)(NC)(OC)	O(CH3)(CNN)	C(OC)(H)3	C(NNi)(NC)(OC)	116.8790	0.000	1	116.8790	0.000	1	116.8790	0.000	1	117.6995	1.463	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-2:O-2:S-2:	O(CH3)(CNS)	C(OC)(H)3	C(NC)(OC)(SC)	O(CH3)(CNS)	C(OC)(H)3	C(NC)(OC)(SC)	116.1980	0.000	1	116.1980	0.000	1	116.1980	0.000	1	117.6995	1.463	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-2:S-2:O-2:	O(CH3)(CNS)	C(OC)(H)3	C(NC[6a])(SAu)(OC)	O(CH3)(CNS)	C(OC)(H)3	C(NC[6a])(SAu)(OC)	115.9470	0.000	1	115.9470	0.000	1	115.9470	0.000	1	117.6995	1.463	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:C-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(OOs)(CC)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(OOs)(CC)(OC)	116.2990	0.000	1	116.2990	0.000	1	116.2990	0.000	1	117.6995	1.463	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-2:O-2:O-2:	O(CH3)(COO)	C(OC)(H)3	C(OCo)2(OC)	O(CH3)(COO)	C(OC)(H)3	C(OCo)2(OC)	117.4485	0.111	2	117.4485	0.012	2	117.4485	0.012	2	117.6995	1.463	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	S-2:S-2:O-2:	O(CH3)(CSS)	C(OC)(H)3	C(SCo)2(OC)	O(CH3)(CSS)	C(OC)(H)3	C(SCo)2(OC)	118.2610	0.958	3	118.2610	0.918	3	118.5533	0.727	7	117.6995	1.463	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	S-2:S-2:O-2:	O(CH3)(CSS)	C(OC)(H)3	C(SCu)2(OC)	O(CH3)(CSS)	C(OC)(H)3	C(SCu)2(OC)	119.9660	0.000	1	119.9660	0.000	1	118.5533	0.727	7	117.6995	1.463	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	S-2:S-2:O-2:	O(CH3)(CSS)	C(OC)(H)3	C(SFe)2(OC)	O(CH3)(CSS)	C(OC)(H)3	C(SFe)2(OC)	118.3747	0.297	3	118.3747	0.088	3	118.5533	0.727	7	117.6995	1.463	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	2:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-2:N-3:O-2:	O(CH3)(CNN)	C(OC)(H)3	C(NC[5])(NCuH)(OC)	O(CH3)(CNN)	C(OC)(H)3	C(NC[5])(NCuH)(OC)	118.1365	0.575	2	118.1365	0.330	2	118.1365	0.330	2	118.1365	0.330	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:H-1:	O(CH3)(CCH)	C(OC)(H)3	C(CCH)(OC)(H)	O(CH3)(CCH)	C(OC)(H)3	C(CCH)(OC)(H)	111.4503	6.328	3	111.4503	40.046	3	114.5847	11.761	12	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:H-1:	O(CH3)(CCH)	C(OC)(H)3	C(CCS)(OC)(H)	O(CH3)(CCH)	C(OC)(H)3	C(CCS)(OC)(H)	115.4000	0.000	1	115.4000	0.000	1	114.5847	11.761	12	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:H-1:	O(CH3)(CCH)	C(OC)(H)3	C(CC[6]C)(OC)(H)	O(CH3)(CCH)	C(OC)(H)3	C(CC[6]C)(OC)(H)	115.1515	2.361	2	115.1515	5.574	2	114.5847	11.761	12	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:H-1:	O(CH3)(CCH)	C(OC)(H)3	C(CC[6a]C)(OC)(H)	O(CH3)(CCH)	C(OC)(H)3	C(CC[6a]C)(OC)(H)	115.7822	0.948	5	115.7822	0.899	5	114.5847	11.761	12	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:H-1:	O(CH3)(CCH)	C(OC)(H)3	C(CC[6a]H)(OC)(H)	O(CH3)(CCH)	C(OC)(H)3	C(CC[6a]H)(OC)(H)	116.0520	0.000	1	116.0520	0.000	1	114.5847	11.761	12	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CAsSe)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CAsSe)(OC)(O)	115.6460	0.000	1	115.6460	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CBC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CBC)(OC)(O)	115.4760	0.000	1	115.4760	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CB[5x3,3x5,11x6]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CB[5x3,3x5,11x6]C)(OC)(O)	116.8135	0.910	2	116.8135	0.828	2	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CB[5x3,5x5,20x6]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CB[5x3,5x5,20x6]C)(OC)(O)	115.5620	0.000	1	115.5620	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CBiC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CBiC)(OC)(O)	114.9950	0.000	1	114.9950	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CBrC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CBrC)(OC)(O)	115.6351	0.957	10	115.6351	0.915	10	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCC)(OC)(O)	115.7110	1.271	326	115.7110	1.616	326	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCF)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCF)(OC)(O)	115.1140	0.000	1	115.1140	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OC)(O)	115.9554	0.945	239	115.9554	0.893	239	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCI)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCI)(OC)(O)	114.7983	0.104	3	114.7983	0.011	3	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCN)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCN)(OC)(O)	115.6402	0.818	58	115.6402	0.670	58	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCO)(OC)(O)	115.6468	1.017	25	115.6468	1.035	25	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCP)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCP)(OC)(O)	115.5330	0.977	30	115.5330	0.954	30	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCS)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCS)(OC)(O)	115.3126	1.745	121	115.3126	3.044	121	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[3]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[3]C)(OC)(O)	115.4005	0.459	2	115.4005	0.211	2	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[3]O)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[3]O)(OC)(O)	115.8698	1.106	4	115.8698	1.224	4	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[4]H)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[4]H)(OC)(O)	116.6885	0.549	2	116.6885	0.302	2	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5,6]C[5])(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5,6]C[5])(OC)(O)	115.2910	0.000	1	115.2910	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]2)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]2)(OC)(O)	116.9660	0.000	1	116.9660	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]C)(OC)(O)	116.0285	0.603	42	116.0285	0.364	42	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]H)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]H)(OC)(O)	115.7328	0.665	34	115.7328	0.442	34	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]N)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]N)(OC)(O)	115.5490	0.716	2	115.5490	0.512	2	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]O)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]O)(OC)(O)	115.5754	0.999	8	115.5754	0.999	8	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]P)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]P)(OC)(O)	115.9660	0.734	2	115.9660	0.539	2	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]C)(OC)(O)	115.6859	0.576	8	115.6859	0.332	8	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]C[6a])(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]C[6a])(OC)(O)	116.9360	0.000	1	116.9360	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]H)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]H)(OC)(O)	115.5332	0.807	13	115.5332	0.652	13	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]N)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]N)(OC)(O)	116.2862	0.473	4	116.2862	0.223	4	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]O)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]O)(OC)(O)	116.3623	0.795	3	116.3623	0.633	3	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6,6]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6,6]C)(OC)(O)	115.0980	0.492	4	115.0980	0.242	4	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]Br)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]Br)(OC)(O)	114.5290	0.000	1	114.5290	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]C)(OC)(O)	116.0129	0.746	20	116.0129	0.557	20	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]H)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]H)(OC)(O)	116.0986	1.111	17	116.0986	1.234	17	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]N)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]N)(OC)(O)	116.7710	0.133	2	116.7710	0.018	2	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]O)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]O)(OC)(O)	115.4700	0.792	4	115.4700	0.627	4	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]P)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]P)(OC)(O)	114.5200	0.000	1	114.5200	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C)(OC)(O)	116.0275	0.802	72	116.0275	0.642	72	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C[5])(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C[5])(OC)(O)	115.7932	0.501	5	115.7932	0.251	5	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C[6])(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C[6])(OC)(O)	114.4690	0.000	1	114.4690	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]Ir)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]Ir)(OC)(O)	114.4180	0.000	1	114.4180	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]N)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]N)(OC)(O)	116.1284	0.814	17	116.1284	0.663	17	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]O)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]O)(OC)(O)	115.6920	0.759	7	115.6920	0.576	7	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CClC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CClC)(OC)(O)	116.5236	0.336	5	116.5236	0.113	5	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCoC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCoC)(OC)(O)	115.3270	3.418	7	115.3270	11.683	7	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCrC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCrC)(OC)(O)	115.1180	0.000	1	115.1180	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CGeC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CGeC)(OC)(O)	115.9530	0.000	1	115.9530	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CGe[6]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CGe[6]C)(OC)(O)	115.5720	0.000	1	115.5720	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CHN)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CHN)(OC)(O)	114.9880	1.054	2	114.9880	1.110	2	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CHP)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CHP)(OC)(O)	115.9280	0.000	1	115.9280	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CIP)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CIP)(OC)(O)	115.9890	0.000	1	115.9890	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CIrC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CIrC)(OC)(O)	115.2963	0.964	52	115.2963	0.930	52	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CMoC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CMoC)(OC)(O)	115.3585	1.179	2	115.3585	1.389	2	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CNO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CNO)(OC)(O)	114.9643	0.803	3	114.9643	0.645	3	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[4]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[4]C)(OC)(O)	115.2400	0.000	1	115.2400	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]C)(OC)(O)	115.3713	0.774	14	115.3713	0.599	14	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[5a]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[5a]C)(OC)(O)	114.8480	0.000	1	114.8480	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[6,6]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[6,6]C)(OC)(O)	115.4600	0.000	1	115.4600	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[6]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[6]C)(OC)(O)	115.5883	0.813	20	115.5883	0.661	20	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CNiC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CNiC)(OC)(O)	115.6179	0.535	8	115.6179	0.286	8	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(COO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(COO)(OC)(O)	115.4936	0.807	14	115.4936	0.651	14	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CPS)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CPS)(OC)(O)	116.2350	0.000	1	116.2350	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CP[5]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CP[5]C)(OC)(O)	118.0820	0.000	1	118.0820	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CP[6,6]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CP[6,6]C)(OC)(O)	114.0650	0.000	1	114.0650	0.000	1	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CPdC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CPdC)(OC)(O)	115.5141	0.908	26	115.5141	0.825	26	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CPtC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CPtC)(OC)(O)	116.8438	1.261	6	116.8438	1.590	6	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CRhC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CRhC)(OC)(O)	115.0179	0.632	7	115.0179	0.399	7	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CRuC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CRuC)(OC)(O)	115.6473	0.441	7	115.6473	0.194	7	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CS[5]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CS[5]C)(OC)(O)	115.2755	0.084	2	115.2755	0.007	2	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CSeC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CSeC)(OC)(O)	116.4831	2.224	14	116.4831	4.946	14	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CSiC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CSiC)(OC)(O)	115.1243	0.726	6	115.1243	0.527	6	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CSnC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CSnC)(OC)(O)	116.3025	1.121	8	116.3025	1.256	8	115.7287	1.330	1312	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:H-1:	O(CH3)(CHN)	C(OC)(H)3	C(NCC)(OC)(H)	O(CH3)(CHN)	C(OC)(H)3	C(NCC)(OC)(H)	117.0330	0.000	1	117.0330	0.000	1	117.0330	0.000	1	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NCC)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NCC)(OC)(O)	115.2520	0.000	1	115.2520	0.000	1	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NCH)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NCH)(OC)(O)	115.6163	0.689	50	115.6163	0.474	50	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NCN)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NCN)(OC)(O)	114.3257	0.867	4	114.3257	0.752	4	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NC[4,5]H)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NC[4,5]H)(OC)(O)	114.7080	0.661	4	114.7080	0.437	4	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NC[5]C)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NC[5]C)(OC)(O)	115.8685	0.914	2	115.8685	0.836	2	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NC[5]H)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NC[5]H)(OC)(O)	115.4183	1.089	11	115.4183	1.185	11	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NC[5]O)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NC[5]O)(OC)(O)	114.5050	0.000	1	114.5050	0.000	1	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NC[5a]C)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NC[5a]C)(OC)(O)	115.2260	0.148	3	115.2260	0.022	3	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NC[5a]H)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NC[5a]H)(OC)(O)	116.1380	0.000	1	116.1380	0.000	1	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NC[6]H)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NC[6]H)(OC)(O)	115.9472	0.591	5	115.9472	0.349	5	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NC[6a]C)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NC[6a]C)(OC)(O)	115.7297	0.889	4	115.7297	0.791	4	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NC[6a]C[5])(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NC[6a]C[5])(OC)(O)	114.7910	0.000	1	114.7910	0.000	1	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NC[6a]H)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NC[6a]H)(OC)(O)	115.3325	0.918	22	115.3325	0.842	22	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NC[6a]N)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NC[6a]N)(OC)(O)	116.1630	0.864	2	116.1630	0.747	2	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NC[6a]O)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NC[6a]O)(OC)(O)	115.4367	0.412	3	115.4367	0.170	3	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NHN)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NHN)(OC)(O)	115.8741	0.773	56	115.8741	0.597	56	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NHP)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NHP)(OC)(O)	116.0420	0.000	1	116.0420	0.000	1	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-1:	O(CH3)(CNO)	C(OC)(H)3	C(NIrN)(OC)(O)	O(CH3)(CNO)	C(OC)(H)3	C(NIrN)(OC)(O)	115.4250	0.437	2	115.4250	0.191	2	115.6017	0.671	173	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:S-1:	O(CH3)(CNS)	C(OC)(H)3	C(NCH)(OC)(S)	O(CH3)(CNS)	C(OC)(H)3	C(NCH)(OC)(S)	117.6282	0.276	5	117.6282	0.076	5	118.2795	0.398	17	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:S-1:	O(CH3)(CNS)	C(OC)(H)3	C(NC[6]H)(OC)(S)	O(CH3)(CNS)	C(OC)(H)3	C(NC[6]H)(OC)(S)	118.3130	0.000	1	118.3130	0.000	1	118.2795	0.398	17	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:S-1:	O(CH3)(CNS)	C(OC)(H)3	C(NC[6a]H)(OC)(S)	O(CH3)(CNS)	C(OC)(H)3	C(NC[6a]H)(OC)(S)	118.5725	0.548	11	118.5725	0.300	11	118.2795	0.398	17	115.7346	1.404	1515	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:C-2:O-2:	O(CH3)(CCC)	C(OC)(H)3	C(CCC)(CC)(OC)	O(CH3)(CCC)	C(OC)(H)3	C(CCC)(CC)(OC)	117.5405	0.401	2	117.5405	0.161	2	117.5405	0.161	2	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:N-2:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CCC)(NC)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CCC)(NC)(OC)	118.1040	0.000	1	118.1040	0.000	1	116.6508	0.710	10	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:N-2:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CCH)(NC)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CCH)(NC)(OC)	117.5200	0.000	1	117.5200	0.000	1	116.6508	0.710	10	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:N-2:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CCN)(NCu)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CCN)(NCu)(OC)	117.4200	0.000	1	117.4200	0.000	1	116.6508	0.710	10	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:N-2:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CCN)(NS)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CCN)(NS)(OC)	116.0510	0.000	1	116.0510	0.000	1	116.6508	0.710	10	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:N-2:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CC[6a]N)(NS)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CC[6a]N)(NS)(OC)	116.2355	0.555	6	116.2355	0.308	6	116.6508	0.710	10	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CBrC)(OIr)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CBrC)(OIr)(OC)	116.2365	0.662	4	116.2365	0.438	4	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CBrC)(OOs)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CBrC)(OOs)(OC)	116.5190	0.000	1	116.5190	0.000	1	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCC)(OC)2	O(CH3)(CCO)	C(OC)(H)3	C(CCC)(OC)2	114.3930	0.413	2	114.3930	0.171	2	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCC)(OPd)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCC)(OPd)(OC)	117.0470	0.963	3	117.0470	0.927	3	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCC)(OSi)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCC)(OSi)(OC)	112.7790	0.177	2	112.7790	0.031	2	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OAl)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OAl)(OC)	117.0883	0.468	3	117.0883	0.219	3	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OB)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OB)(OC)	118.8520	0.000	1	118.8520	0.000	1	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OFe)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OFe)(OC)	116.3615	0.016	2	116.3615	0.000	2	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OIr)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OIr)(OC)	116.9303	0.456	3	116.9303	0.208	3	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OMn)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OMn)(OC)	116.0160	0.000	1	116.0160	0.000	1	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(ONb)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(ONb)(OC)	117.4380	0.699	2	117.4380	0.488	2	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(ONi)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(ONi)(OC)	116.7680	0.998	2	116.7680	0.997	2	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OOs)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OOs)(OC)	116.7738	0.609	5	116.7738	0.371	5	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OPd)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OPd)(OC)	116.3295	0.534	2	116.3295	0.285	2	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(ORu)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(ORu)(OC)	117.1145	1.310	2	117.1145	1.717	2	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OZn)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCH)(OZn)(OC)	117.2130	0.485	2	117.2130	0.235	2	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCN)(OIr)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCN)(OIr)(OC)	115.8960	0.000	1	115.8960	0.000	1	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCS)(OCo)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCS)(OCo)(OC)	120.2190	0.000	1	120.2190	0.000	1	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6,6]H)(OC)2	O(CH3)(CCO)	C(OC)(H)3	C(CC[6,6]H)(OC)2	116.1850	0.000	1	116.1850	0.000	1	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]H)(OC)2	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]H)(OC)2	116.9920	0.725	2	116.9920	0.526	2	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]N)(OFe)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]N)(OFe)(OC)	116.1260	0.000	1	116.1260	0.000	1	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CClC)(OIr)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CClC)(OIr)(OC)	115.7240	0.000	1	115.7240	0.000	1	116.5529	1.735	44	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:C-2:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(NCC)(CC)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(NCC)(CC)(OC)	119.1100	0.000	1	119.1100	0.000	1	119.1100	0.000	1	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:N-2:O-2:	O(CH3)(CNN)	C(OC)(H)3	C(NCH)(NC)(OC)	O(CH3)(CNN)	C(OC)(H)3	C(NCH)(NC)(OC)	117.7310	0.000	1	117.7310	0.000	1	117.7031	0.680	9	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:N-2:O-2:	O(CH3)(CNN)	C(OC)(H)3	C(NCuH)(NC)(OC)	O(CH3)(CNN)	C(OC)(H)3	C(NCuH)(NC)(OC)	117.9150	0.901	4	117.9150	0.811	4	117.7031	0.680	9	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:N-2:O-2:	O(CH3)(CNN)	C(OC)(H)3	C(NNiH)(NC)(OC)	O(CH3)(CNN)	C(OC)(H)3	C(NNiH)(NC)(OC)	117.4843	0.937	4	117.4843	0.877	4	117.7031	0.680	9	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-2:	O(CH3)(CNO)	C(OC)(H)3	C(NHN)(OCo)(OC)	O(CH3)(CNO)	C(OC)(H)3	C(NHN)(OCo)(OC)	114.8570	0.000	1	114.8570	0.000	1	115.1180	0.038	4	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-2:	O(CH3)(CNO)	C(OC)(H)3	C(NHN)(OFe)(OC)	O(CH3)(CNO)	C(OC)(H)3	C(NHN)(OFe)(OC)	115.1020	0.000	1	115.1020	0.000	1	115.1180	0.038	4	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-2:	O(CH3)(CNO)	C(OC)(H)3	C(NHN)(OMn)(OC)	O(CH3)(CNO)	C(OC)(H)3	C(NHN)(OMn)(OC)	115.3220	0.000	1	115.3220	0.000	1	115.1180	0.038	4	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:O-2:O-2:	O(CH3)(CNO)	C(OC)(H)3	C(NHN)(ONi)(OC)	O(CH3)(CNO)	C(OC)(H)3	C(NHN)(ONi)(OC)	115.1910	0.000	1	115.1910	0.000	1	115.1180	0.038	4	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:S-2:O-2:	O(CH3)(CNS)	C(OC)(H)3	C(NC[6a]H)(SCu)(OC)	O(CH3)(CNS)	C(OC)(H)3	C(NC[6a]H)(SCu)(OC)	118.0780	0.000	1	118.0780	0.000	1	118.0780	0.000	1	116.7169	1.655	71	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:C-3:O-2:	O(CH3)(CCC)	C(OC)(H)3	C(CCC)(CCH)(OC)	O(CH3)(CCC)	C(OC)(H)3	C(CCC)(CCH)(OC)	119.8030	0.000	1	119.8030	0.000	1	118.3166	2.603	21	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:C-3:O-2:	O(CH3)(CCC)	C(OC)(H)3	C(CCC)2(OC)	O(CH3)(CCC)	C(OC)(H)3	C(CCC)2(OC)	119.3765	1.445	2	119.3765	2.087	2	118.3166	2.603	21	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:C-3:O-2:	O(CH3)(CCC)	C(OC)(H)3	C(CCH)(CCO)(OC)	O(CH3)(CCC)	C(OC)(H)3	C(CCH)(CCO)(OC)	118.0399	1.535	8	118.0399	2.357	8	118.3166	2.603	21	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:C-3:O-2:	O(CH3)(CCC)	C(OC)(H)3	C(CCH)(CHS)(OC)	O(CH3)(CCC)	C(OC)(H)3	C(CCH)(CHS)(OC)	118.6830	0.000	1	118.6830	0.000	1	118.3166	2.603	21	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:C-3:O-2:	O(CH3)(CCC)	C(OC)(H)3	C(CCH)2(OC)	O(CH3)(CCC)	C(OC)(H)3	C(CCH)2(OC)	117.9980	0.430	4	117.9980	0.185	4	118.3166	2.603	21	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:C-3:O-2:	O(CH3)(CCC)	C(OC)(H)3	C(CCO)(CHN)(OC)	O(CH3)(CCC)	C(OC)(H)3	C(CCO)(CHN)(OC)	115.6035	1.587	2	115.6035	2.520	2	118.3166	2.603	21	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:C-3:O-2:	O(CH3)(CCC)	C(OC)(H)3	C(CC[6a]C)(CCH)(OC)	O(CH3)(CCC)	C(OC)(H)3	C(CC[6a]C)(CCH)(OC)	121.0960	0.000	1	121.0960	0.000	1	118.3166	2.603	21	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-3:C-3:O-2:	O(CH3)(CCC)	C(OC)(H)3	C(CC[6a]H)(CCO)(OC)	O(CH3)(CCC)	C(OC)(H)3	C(CC[6a]H)(CCO)(OC)	119.3980	0.016	2	119.3980	0.000	2	118.3166	2.603	21	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:C-3:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(NCoH)(CCN)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(NCoH)(CCN)(OC)	117.4960	0.000	1	117.4960	0.000	1	116.6451	7.006	9	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:C-3:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(NCuH)(CCN)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(NCuH)(CCN)(OC)	114.5877	3.971	3	114.5877	15.765	3	116.6451	7.006	9	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:C-3:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(NNiH)(CCN)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(NNiH)(CCN)(OC)	116.4500	0.000	2	116.4500	0.000	2	116.6451	7.006	9	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:C-3:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(NPtH)(CCH)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(NPtH)(CCH)(OC)	118.8530	0.000	1	118.8530	0.000	1	116.6451	7.006	9	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:C-3:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(NRuH)(CCC)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(NRuH)(CCC)(OC)	118.4620	0.000	1	118.4620	0.000	1	116.6451	7.006	9	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:C-3:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(NZnH)(CCH)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(NZnH)(CCH)(OC)	118.3320	0.000	1	118.3320	0.000	1	116.6451	7.006	9	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:N-3:O-2:	O(CH3)(CNN)	C(OC)(H)3	C(NC[6]Cu)2(OC)	O(CH3)(CNN)	C(OC)(H)3	C(NC[6]Cu)2(OC)	112.9120	0.000	1	112.9120	0.000	1	116.0701	8.138	13	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:N-3:O-2:	O(CH3)(CNN)	C(OC)(H)3	C(NC[6a]Cu)(NCH)(OC)	O(CH3)(CNN)	C(OC)(H)3	C(NC[6a]Cu)(NCH)(OC)	118.9280	0.000	1	118.9280	0.000	1	116.0701	8.138	13	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:N-3:O-2:	O(CH3)(CNN)	C(OC)(H)3	C(NCuC)2(OC)	O(CH3)(CNN)	C(OC)(H)3	C(NCuC)2(OC)	112.6545	0.421	4	112.6545	0.177	4	116.0701	8.138	13	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:N-3:O-2:	O(CH3)(CNN)	C(OC)(H)3	C(NCuH)(NCH)(OC)	O(CH3)(CNN)	C(OC)(H)3	C(NCuH)(NCH)(OC)	118.0647	0.863	7	118.0647	0.745	7	116.0701	8.138	13	117.2876	5.976	43	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:4:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:C-4:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(NPtH)(CC3)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(NPtH)(CC3)(OC)	127.1150	0.000	1	127.1150	0.000	1	121.5187	13.963	4	121.5187	13.963	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:4:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:C-4:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(NPtH)(CH3)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(NPtH)(CH3)(OC)	119.5195	0.153	2	119.5195	0.024	2	121.5187	13.963	4	121.5187	13.963	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	3:4:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	N-3:C-4:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(NRuH)(CH3)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(NRuH)(CH3)(OC)	119.9210	0.000	1	119.9210	0.000	1	121.5187	13.963	4	121.5187	13.963	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:C-1:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(OC)(C)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(OC)(C)(H)2	C(CCHH)(OC)(O)	122.3080	0.000	1	122.3080	0.000	1	122.3080	0.000	1	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	B-4:O-2:O-1:	O(CH3)(CBO)	C(OC)(H)3	C(BCHP)(OC)(O)	O(CH3)(CBO)	C(OC)(H)3	C(BCHP)(OC)(O)	117.2490	0.000	1	117.2490	0.000	1	117.2490	0.000	1	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:H-1:	O(CH3)(CCH)	C(OC)(H)3	C(CC[6a]N[4]H)(OC)(H)	O(CH3)(CCH)	C(OC)(H)3	C(CC[6a]N[4]H)(OC)(H)	111.7480	0.000	1	111.7480	0.000	1	112.4613	1.284	4	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:H-1:	O(CH3)(CCH)	C(OC)(H)3	C(CHHN)(OC)(H)	O(CH3)(CCH)	C(OC)(H)3	C(CHHN)(OC)(H)	112.9850	1.638	2	112.9850	2.682	2	112.4613	1.284	4	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:H-1:	O(CH3)(CCH)	C(OC)(H)3	C(CN[5]HH)(OC)(H)	O(CH3)(CCH)	C(OC)(H)3	C(CN[5]HH)(OC)(H)	112.1270	0.000	1	112.1270	0.000	1	112.4613	1.284	4	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CBCH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CBCH)(OC)(O)	115.9553	0.361	6	115.9553	0.130	6	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CB[3]RuC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CB[3]RuC)(OC)(O)	115.4520	0.000	1	115.4520	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CB[4x3,4,5x5,21x6]CoC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CB[4x3,4,5x5,21x6]CoC)(OC)(O)	115.2280	0.000	1	115.2280	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CBrCC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CBrCC)(OC)(O)	116.2430	0.000	1	116.2430	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CBrCH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CBrCH)(OC)(O)	115.1450	0.000	1	115.1450	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CBrPdC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CBrPdC)(OC)(O)	116.2860	0.000	1	116.2860	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC3)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC3)(OC)(O)	116.0720	0.910	92	116.0720	0.828	92	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCCF)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCCF)(OC)(O)	116.3794	0.947	14	116.3794	0.898	14	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCCH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCCH)(OC)(O)	115.7315	1.447	118	115.7315	2.093	118	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCCN)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCCN)(OC)(O)	115.9171	0.776	101	115.9171	0.602	101	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCCO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCCO)(OC)(O)	115.6705	0.711	37	115.6705	0.506	37	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCCS)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCCS)(OC)(O)	116.5830	0.000	1	116.5830	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCCW)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCCW)(OC)(O)	115.8170	0.021	2	115.8170	0.000	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCFH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCFH)(OC)(O)	115.7848	0.656	4	115.7848	0.431	4	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCFS)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCFS)(OC)(O)	115.8790	0.082	2	115.8790	0.007	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCHH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCHH)(OC)(O)	115.9918	1.420	323	115.9918	2.017	323	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCHI)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCHI)(OC)(O)	115.3764	0.839	7	115.3764	0.703	7	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCHN)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCHN)(OC)(O)	116.0238	1.627	437	116.0238	2.649	437	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCHO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCHO)(OC)(O)	115.5810	0.693	33	115.5810	0.480	33	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCHP)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCHP)(OC)(O)	115.4059	0.996	8	115.4059	0.993	8	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCHS)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCHS)(OC)(O)	115.6090	0.488	3	115.6090	0.238	3	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCHW)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCHW)(OC)(O)	113.4060	0.000	1	113.4060	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCNS)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCNS)(OC)(O)	115.3340	0.000	1	115.3340	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCSW)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCSW)(OC)(O)	117.0900	1.129	3	117.0900	1.275	3	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[3,5]CC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[3,5]CC)(OC)(O)	116.7900	0.000	1	116.7900	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[3]HN)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[3]HN)(OC)(O)	116.4182	1.003	5	116.4182	1.007	5	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[3]HO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[3]HO)(OC)(O)	115.2850	0.000	1	115.2850	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[3x6]CH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[3x6]CH)(OC)(O)	115.9090	0.000	1	115.9090	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[4,6]CC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[4,6]CC)(OC)(O)	115.0410	0.000	1	115.0410	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[4]HH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[4]HH)(OC)(O)	115.1247	0.277	3	115.1247	0.077	3	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5,5]HH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5,5]HH)(OC)(O)	115.7820	0.000	1	115.7820	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5,6]HH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5,6]HH)(OC)(O)	115.9410	0.593	6	115.9410	0.352	6	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5,6]HO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5,6]HO)(OC)(O)	115.7855	4.665	2	115.7855	21.760	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]BrH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]BrH)(OC)(O)	116.4260	0.000	1	116.4260	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]CC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]CC)(OC)(O)	114.9580	0.522	4	114.9580	0.273	4	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]CH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]CH)(OC)(O)	116.0098	1.126	45	116.0098	1.268	45	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]CN)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]CN)(OC)(O)	115.6270	0.000	1	115.6270	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]HH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]HH)(OC)(O)	116.0012	0.959	96	116.0012	0.919	96	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]HN)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]HN)(OC)(O)	115.8634	0.857	7	115.8634	0.734	7	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]HO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]HO)(OC)(O)	115.2770	1.160	8	115.2770	1.346	8	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]N[6]H)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]N[6]H)(OC)(O)	114.9580	0.000	1	114.9580	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]OO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5]OO)(OC)(O)	116.7430	0.000	1	116.7430	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]CF)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]CF)(OC)(O)	115.2730	0.298	2	115.2730	0.089	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]CH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]CH)(OC)(O)	116.4703	1.482	12	116.4703	2.198	12	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]C[5]H)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]C[5]H)(OC)(O)	115.0560	0.140	2	115.0560	0.020	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]C[6a]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]C[6a]C)(OC)(O)	115.7660	1.181	4	115.7660	1.395	4	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]C[6a]H)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]C[6a]H)(OC)(O)	115.9460	0.000	1	115.9460	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]HH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]HH)(OC)(O)	116.1995	0.866	25	116.1995	0.751	25	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]HO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]HO)(OC)(O)	115.9590	0.000	1	115.9590	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]NO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[5a]NO)(OC)(O)	116.9170	0.000	1	116.9170	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6,6]C[6a]N)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6,6]C[6a]N)(OC)(O)	116.1200	0.045	2	116.1200	0.002	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6,6]HH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6,6]HH)(OC)(O)	116.3768	0.691	9	116.3768	0.478	9	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]CC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]CC)(OC)(O)	116.1330	0.977	10	116.1330	0.954	10	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]CH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]CH)(OC)(O)	115.9354	0.889	32	115.9354	0.791	32	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]CN)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]CN)(OC)(O)	114.3520	0.000	1	114.3520	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]CO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]CO)(OC)(O)	115.7790	0.321	4	115.7790	0.103	4	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]HH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]HH)(OC)(O)	115.7141	1.015	103	115.7141	1.030	103	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]HN)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]HN)(OC)(O)	115.2657	0.445	4	115.2657	0.198	4	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]HO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6]HO)(OC)(O)	115.1950	1.180	7	115.1950	1.391	7	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]2H)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]2H)(OC)(O)	116.2676	0.747	5	116.2676	0.558	5	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]2O)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]2O)(OC)(O)	116.0230	0.000	1	116.0230	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]CC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]CC)(OC)(O)	115.8593	0.870	31	115.8593	0.757	31	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]CF)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]CF)(OC)(O)	114.8735	2.495	2	114.8735	6.227	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]CH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]CH)(OC)(O)	115.8792	0.869	64	115.8792	0.756	64	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]CN)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]CN)(OC)(O)	115.9098	0.705	12	115.9098	0.497	12	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]CO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]CO)(OC)(O)	115.6145	0.929	25	115.6145	0.862	25	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]CS)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]CS)(OC)(O)	116.0337	0.550	3	116.0337	0.303	3	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C[5]C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C[5]C)(OC)(O)	116.9010	0.554	2	116.9010	0.307	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C[5]H)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C[5]H)(OC)(O)	115.9790	0.429	3	115.9790	0.184	3	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C[5]N)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C[5]N)(OC)(O)	115.2005	0.900	2	115.2005	0.810	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C[5]O)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C[5]O)(OC)(O)	115.8406	0.941	12	115.8406	0.886	12	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C[6]H)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C[6]H)(OC)(O)	116.6950	0.000	1	116.6950	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C[6]N)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]C[6]N)(OC)(O)	115.1410	0.607	2	115.1410	0.368	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]FH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]FH)(OC)(O)	114.8750	0.000	1	114.8750	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]HH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]HH)(OC)(O)	116.5417	1.768	25	116.5417	3.127	25	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]HN)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]HN)(OC)(O)	115.5552	0.717	10	115.5552	0.514	10	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]HO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]HO)(OC)(O)	115.8450	1.344	20	115.8450	1.805	20	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]HS)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]HS)(OC)(O)	115.0350	0.000	1	115.0350	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]N[5]S)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]N[5]S)(OC)(O)	115.2210	0.000	1	115.2210	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]PdC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]PdC)(OC)(O)	115.2997	0.708	3	115.2997	0.501	3	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]RhC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CC[6a]RhC)(OC)(O)	115.8950	0.000	1	115.8950	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CClCC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CClCC)(OC)(O)	116.2662	0.987	4	116.2662	0.975	4	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CClHH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CClHH)(OC)(O)	115.1430	0.000	1	115.1430	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCo2C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCo2C)(OC)(O)	114.5860	0.000	1	114.5860	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCoCC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCoCC)(OC)(O)	115.5190	0.000	1	115.5190	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCoCH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCoCH)(OC)(O)	116.1026	0.875	5	116.1026	0.766	5	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCoHS)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCoHS)(OC)(O)	116.3205	0.233	2	116.3205	0.054	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCoMoC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCoMoC)(OC)(O)	115.5712	1.269	4	115.5712	1.610	4	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CFe2C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CFe2C)(OC)(O)	114.4275	0.660	2	114.4275	0.435	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CFeCC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CFeCC)(OC)(O)	116.1033	0.479	4	116.1033	0.230	4	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CFeCH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CFeCH)(OC)(O)	115.5800	0.772	2	115.5800	0.596	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CFeHH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CFeHH)(OC)(O)	115.1690	0.000	1	115.1690	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CH3)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CH3)(OC)(O)	115.2847	2.105	3	115.2847	4.431	3	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CHHN)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CHHN)(OC)(O)	116.0502	0.903	110	116.0502	0.816	110	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CHHO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CHHO)(OC)(O)	115.8443	1.238	68	115.8443	1.534	68	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CHHS)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CHHS)(OC)(O)	115.4662	2.150	16	115.4662	4.623	16	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CHNN)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CHNN)(OC)(O)	116.3160	0.000	1	116.3160	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CIrCC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CIrCC)(OC)(O)	116.0295	1.103	4	116.0295	1.216	4	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CIrCH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CIrCH)(OC)(O)	115.4584	0.851	5	115.4584	0.724	5	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CMnHH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CMnHH)(OC)(O)	115.0830	0.000	1	115.0830	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CMo2C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CMo2C)(OC)(O)	116.2831	1.164	9	116.2831	1.356	9	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CMoCC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CMoCC)(OC)(O)	115.3363	0.599	3	115.3363	0.359	3	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CMoCH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CMoCH)(OC)(O)	115.4838	0.878	5	115.4838	0.770	5	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CMoCP)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CMoCP)(OC)(O)	112.7610	0.000	1	112.7610	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CMoCS)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CMoCS)(OC)(O)	115.8110	0.000	1	115.8110	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]Br2)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]Br2)(OC)(O)	114.1620	0.000	1	114.1620	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]CC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]CC)(OC)(O)	115.7400	0.000	1	115.7400	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]CF)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]CF)(OC)(O)	116.0000	0.000	1	116.0000	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]CH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]CH)(OC)(O)	116.0760	0.836	21	116.0760	0.700	21	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]CW)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]CW)(OC)(O)	114.1500	0.000	1	114.1500	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]HH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]HH)(OC)(O)	115.6188	1.312	14	115.6188	1.721	14	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]HN)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]HN)(OC)(O)	116.2060	0.875	2	116.2060	0.766	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[5a]CC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[5a]CC)(OC)(O)	116.1914	0.315	5	116.1914	0.099	5	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[5a]CH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[5a]CH)(OC)(O)	115.4210	0.746	7	115.4210	0.556	7	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[5a]CO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[5a]CO)(OC)(O)	115.1250	2.500	2	115.1250	6.252	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[5a]HH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[5a]HH)(OC)(O)	116.1142	0.750	13	116.1142	0.563	13	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[6]CH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[6]CH)(OC)(O)	116.3619	0.763	8	116.3619	0.582	8	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[6]HH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[6]HH)(OC)(O)	115.7399	1.110	8	115.7399	1.232	8	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[6a]CH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[6a]CH)(OC)(O)	114.9668	0.332	5	114.9668	0.110	5	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CN[6a]HH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CN[6a]HH)(OC)(O)	115.4015	0.880	2	115.4015	0.775	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CNiCC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CNiCC)(OC)(O)	115.1800	0.274	2	115.1800	0.075	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CNiCH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CNiCH)(OC)(O)	116.0350	0.386	4	116.0350	0.149	4	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CO[4]CH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CO[4]CH)(OC)(O)	115.5883	0.435	4	115.5883	0.189	4	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(COsCH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(COsCH)(OC)(O)	114.7930	0.061	2	114.7930	0.004	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CP[6]HO)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CP[6]HO)(OC)(O)	116.1183	0.900	3	116.1183	0.810	3	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CPdCC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CPdCC)(OC)(O)	115.6219	1.120	7	115.6219	1.255	7	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CPdCH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CPdCH)(OC)(O)	116.1759	1.295	12	116.1759	1.676	12	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CPdCI)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CPdCI)(OC)(O)	116.6140	0.000	1	116.6140	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CPdCP)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CPdCP)(OC)(O)	111.0555	2.126	2	111.0555	4.521	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CPdRuC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CPdRuC)(OC)(O)	114.4860	0.000	1	114.4860	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CPtCH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CPtCH)(OC)(O)	115.0187	2.320	8	115.0187	5.380	8	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CPtHP)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CPtHP)(OC)(O)	115.4930	0.433	2	115.4930	0.187	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CRhCH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CRhCH)(OC)(O)	114.7290	0.000	1	114.7290	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CRu2C)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CRu2C)(OC)(O)	116.5460	0.512	2	116.5460	0.262	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CRuBC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CRuBC)(OC)(O)	116.1420	0.761	2	116.1420	0.579	2	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CRuCC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CRuCC)(OC)(O)	115.4898	0.960	4	115.4898	0.921	4	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CRuCH)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CRuCH)(OC)(O)	115.9896	0.842	23	115.9896	0.709	23	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CRuCS)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CRuCS)(OC)(O)	115.3140	0.000	1	115.3140	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CSeCC)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CSeCC)(OC)(O)	114.5140	0.000	1	114.5140	0.000	1	115.9089	1.571	2257	115.9063	1.608	2263	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:N-2:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CCCH)(NS)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CCCH)(NS)(OC)	117.5587	1.355	3	117.5587	1.836	3	117.3337	0.989	14	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:N-2:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CCHH)(NPt)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CCHH)(NPt)(OC)	119.7720	0.000	1	119.7720	0.000	1	117.3337	0.989	14	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:N-2:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CCHS)(NS)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CCHS)(NS)(OC)	116.8980	0.000	1	116.8980	0.000	1	117.3337	0.989	14	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:N-2:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CC[6a]CH)(NS)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CC[6a]CH)(NS)(OC)	117.1460	0.000	1	117.1460	0.000	1	117.3337	0.989	14	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:N-2:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CC[6a]CN)(NS)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CC[6a]CN)(NS)(OC)	116.3870	0.000	1	116.3870	0.000	1	117.3337	0.989	14	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:N-2:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CC[6a]CO)(NS)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CC[6a]CO)(NS)(OC)	117.5750	0.000	1	117.5750	0.000	1	117.3337	0.989	14	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:N-2:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CC[6a]C[6]H)(NS)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CC[6a]C[6]H)(NS)(OC)	117.0065	0.617	2	117.0065	0.381	2	117.3337	0.989	14	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:N-2:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CC[6a]HN)(NS)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CC[6a]HN)(NS)(OC)	117.2850	0.000	1	117.2850	0.000	1	117.3337	0.989	14	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:N-2:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CC[6a]HS)(NS)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CC[6a]HS)(NS)(OC)	116.6180	0.000	1	116.6180	0.000	1	117.3337	0.989	14	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:N-2:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CH3)(NPd)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CH3)(NPd)(OC)	117.1510	0.854	2	117.1510	0.730	2	117.3337	0.989	14	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CC3)(OC)2	O(CH3)(CCO)	C(OC)(H)3	C(CC3)(OC)2	122.5905	5.096	2	122.5905	25.970	2	116.9580	6.836	24	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CC3)(OPd)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CC3)(OPd)(OC)	116.3930	0.000	1	116.3930	0.000	1	116.9580	6.836	24	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCCH)(OIr)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCCH)(OIr)(OC)	116.1930	0.000	1	116.1930	0.000	1	116.9580	6.836	24	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCHH)(OB)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCHH)(OB)(OC)	117.2220	0.000	1	117.2220	0.000	1	116.9580	6.836	24	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCHH)(OIr)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCHH)(OIr)(OC)	116.6700	0.000	1	116.6700	0.000	1	116.9580	6.836	24	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCHH)(ORh)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCHH)(ORh)(OC)	115.8480	0.000	1	115.8480	0.000	1	116.9580	6.836	24	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCHN)(ONb)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCHN)(ONb)(OC)	120.0630	0.000	1	120.0630	0.000	1	116.9580	6.836	24	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCHN)(ORh)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCHN)(ORh)(OC)	115.2850	0.000	1	115.2850	0.000	1	116.9580	6.836	24	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CCoCH)(OCo)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CCoCH)(OCo)(OC)	117.5000	0.000	1	117.5000	0.000	1	116.9580	6.836	24	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CFeCC)(OFe)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CFeCC)(OFe)(OC)	117.0390	0.337	2	117.0390	0.113	2	116.9580	6.836	24	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CMoCH)(OMo)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CMoCH)(OMo)(OC)	116.4574	1.841	5	116.4574	3.388	5	116.9580	6.836	24	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]HH)(OC)2	O(CH3)(CCO)	C(OC)(H)3	C(CN[5]HH)(OC)2	114.8700	2.368	4	114.8700	5.608	4	116.9580	6.836	24	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CPt2C)(OPt)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CPt2C)(OPt)(OC)	115.6460	0.000	1	115.6460	0.000	1	116.9580	6.836	24	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CPt2C)(OSi)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CPt2C)(OSi)(OC)	116.8300	0.000	1	116.8300	0.000	1	116.9580	6.836	24	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:2:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:O-2:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(CRuBC)(OB[3])(OC)	O(CH3)(CCO)	C(OC)(H)3	C(CRuBC)(OB[3])(OC)	118.3170	0.000	1	118.3170	0.000	1	116.9580	6.836	24	117.0964	4.630	38	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:C-3:O-2:	O(CH3)(CCC)	C(OC)(H)3	C(CCHH)(CCH)(OC)	O(CH3)(CCC)	C(OC)(H)3	C(CCHH)(CCH)(OC)	118.1710	0.000	1	118.1710	0.000	1	117.9199	10.764	9	117.7992	7.215	14	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:C-3:O-2:	O(CH3)(CCC)	C(OC)(H)3	C(CH3)(CCH)(OC)	O(CH3)(CCC)	C(OC)(H)3	C(CH3)(CCH)(OC)	117.4672	4.290	5	117.4672	18.408	5	117.9199	10.764	9	117.7992	7.215	14	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:C-3:O-2:	O(CH3)(CCC)	C(OC)(H)3	C(CH3)(CCI)(OC)	O(CH3)(CCC)	C(OC)(H)3	C(CH3)(CCI)(OC)	120.3620	0.000	1	120.3620	0.000	1	117.9199	10.764	9	117.7992	7.215	14	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:C-3:O-2:	O(CH3)(CCC)	C(OC)(H)3	C(CHHP)(CHH)(OC)	O(CH3)(CCC)	C(OC)(H)3	C(CHHP)(CHH)(OC)	116.0710	0.000	1	116.0710	0.000	1	117.9199	10.764	9	117.7992	7.215	14	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:C-3:O-2:	O(CH3)(CCC)	C(OC)(H)3	C(CReCC)(CCH)(OC)	O(CH3)(CCC)	C(OC)(H)3	C(CReCC)(CCH)(OC)	119.3390	0.000	1	119.3390	0.000	1	117.9199	10.764	9	117.7992	7.215	14	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:N-3:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CCHH)(NPtH)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CCHH)(NPtH)(OC)	119.8650	0.000	1	119.8650	0.000	1	118.1443	2.413	3	117.7992	7.215	14	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-4:N-3:O-2:	O(CH3)(CCN)	C(OC)(H)3	C(CHHN)(NNiH)(OC)	O(CH3)(CCN)	C(OC)(H)3	C(CHHN)(NNiH)(OC)	117.2840	0.621	2	117.2840	0.385	2	118.1443	2.413	3	117.7992	7.215	14	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	4:3:2:	C-4:C-3:	O-2:H-1:H-1:H-1:	O-4:C-3:O-2:	O(CH3)(CCO)	C(OC)(H)3	C(OLi3)(CCN)(OC)	O(CH3)(CCO)	C(OC)(H)3	C(OLi3)(CCN)(OC)	116.7385	0.337	2	116.7385	0.114	2	116.7385	0.114	2	117.7992	7.215	14	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:1:1:1:	5:2:1:	C-4:C-3:	O-2:H-1:H-1:H-1:	C-5:O-2:O-1:	O(CH3)(CCO)	C(OC)(H)3	C(CCo2Mo2)(OC)(O)	O(CH3)(CCO)	C(OC)(H)3	C(CCo2Mo2)(OC)(O)	113.6920	0.000	1	113.6920	0.000	1	113.6920	0.000	1	113.6920	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:2:1:1:	2:2:1:	C-4:C-3:	C-2:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CCHH)(CNO)	C(CC)(OC)(H)2	C(NC[6a])(OC)(O)	O(CCHH)(CNO)	C(CC)(OC)(H)2	C(NC[6a])(OC)(O)	114.5640	0.000	1	114.5640	0.000	1	114.5640	0.000	1	114.2225	0.400	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:2:1:1:	2:2:1:	C-4:C-3:	C-2:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CCHH)(COO)	C(CC)(OC)(H)2	C(OC[6])(OC)(O)	O(CCHH)(COO)	C(CC)(OC)(H)2	C(OC[6])(OC)(O)	115.3880	0.000	1	115.3880	0.000	1	114.1941	0.424	12	114.2225	0.400	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:2:1:1:	2:2:1:	C-4:C-3:	C-2:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CCHH)(COO)	C(CC)(OC)(H)2	C(OC[6a])(OC)(O)	O(CCHH)(COO)	C(CC)(OC)(H)2	C(OC[6a])(OC)(O)	114.0855	0.558	11	114.0855	0.311	11	114.1941	0.424	12	114.2225	0.400	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:2:1:1:	3:2:1:	C-4:C-3:	C-2:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CC)(OC)(H)2	C(CCH)(OC)(O)	O(CCHH)(CCO)	C(CC)(OC)(H)2	C(CCH)(OC)(O)	114.1480	0.000	1	114.1480	0.000	1	114.1480	0.000	1	114.7721	0.369	10	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:2:1:1:	3:2:1:	C-4:C-3:	C-2:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CC)(OC)(H)2	C(NCH)(OC)(O)	O(CCHH)(CNO)	C(CC)(OC)(H)2	C(NCH)(OC)(O)	115.3195	0.415	2	115.3195	0.172	2	114.8565	0.576	6	114.7721	0.369	10	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:2:1:1:	3:2:1:	C-4:C-3:	C-2:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CC)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CCHH)(CNO)	C(CC)(OC)(H)2	C(NC[6a]H)(OC)(O)	114.6250	0.830	4	114.6250	0.689	4	114.8565	0.576	6	114.7721	0.369	10	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:2:1:1:	3:2:1:	C-4:C-3:	O-2:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CHHO)(CNO)	C(OC)2(H)2	C(NC[6a]C)(OC)(O)	O(CHHO)(CNO)	C(OC)2(H)2	C(NC[6a]C)(OC)(O)	114.8113	0.017	3	114.8113	0.000	3	114.8113	0.000	3	114.7721	0.369	10	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:2:1:1:	4:2:1:	C-4:C-3:	C-2:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC)(OC)(H)2	C(CCCH)(OC)(O)	O(CCHH)(CCO)	C(CC)(OC)(H)2	C(CCCH)(OC)(O)	114.4343	0.460	3	114.4343	0.211	3	115.2280	0.707	13	116.2860	2.514	23	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:2:1:1:	4:2:1:	C-4:C-3:	C-2:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CC)(OC)(H)2	C(CCHH)(OC)(O)	115.2537	0.906	6	115.2537	0.820	6	115.2280	0.707	13	116.2860	2.514	23	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:2:1:1:	4:2:1:	C-4:C-3:	C-2:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC)(OC)(H)2	C(CCHN)(OC)(O)	O(CCHH)(CCO)	C(CC)(OC)(H)2	C(CCHN)(OC)(O)	115.2020	0.000	1	115.2020	0.000	1	115.2280	0.707	13	116.2860	2.514	23	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:2:1:1:	4:2:1:	C-4:C-3:	C-2:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC)(OC)(H)2	C(CCHO)(OC)(O)	O(CCHH)(CCO)	C(CC)(OC)(H)2	C(CCHO)(OC)(O)	115.7885	0.394	2	115.7885	0.155	2	115.2280	0.707	13	116.2860	2.514	23	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:2:1:1:	4:2:1:	C-4:C-3:	C-2:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC)(OC)(H)2	C(CC[6a]HH)(OC)(O)	O(CCHH)(CCO)	C(CC)(OC)(H)2	C(CC[6a]HH)(OC)(O)	116.3600	0.000	1	116.3600	0.000	1	115.2280	0.707	13	116.2860	2.514	23	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:2:1:1:	4:2:1:	C-4:C-3:	O-2:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CHHO)(CCO)	C(OC)(OP)(H)2	C(CC3)(OC)(O)	O(CHHO)(CCO)	C(OC)(OP)(H)2	C(CC3)(OC)(O)	117.2310	0.531	4	117.2310	0.282	4	117.6613	1.484	10	116.2860	2.514	23	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:2:1:1:	4:2:1:	C-4:C-3:	O-2:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CHHO)(CCO)	C(OC)2(H)2	C(CC3)(OC)(O)	O(CHHO)(CCO)	C(OC)2(H)2	C(CC3)(OC)(O)	119.4620	0.993	2	119.4620	0.986	2	117.6613	1.484	10	116.2860	2.514	23	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:2:1:1:	4:2:1:	C-4:C-3:	O-2:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CHHO)(CCO)	C(OC)2(H)2	C(CCCH)(OC)(O)	O(CHHO)(CCO)	C(OC)2(H)2	C(CCCH)(OC)(O)	118.5720	0.000	1	118.5720	0.000	1	117.6613	1.484	10	116.2860	2.514	23	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:2:1:1:	4:2:1:	C-4:C-3:	O-2:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CHHO)(CCO)	C(OC)2(H)2	C(CCHH)(OC)(O)	O(CHHO)(CCO)	C(OC)2(H)2	C(CCHH)(OC)(O)	116.7310	0.661	3	116.7310	0.437	3	117.6613	1.484	10	116.2860	2.514	23	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:3:2:1:	4:2:1:	C-4:C-3:	S-2:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCHS)(CCO)	C(SC[6a])(CNO)(OC)(H)	C(CH3)(OC)(O)	O(CCHS)(CCO)	C(SC[6a])(CNO)(OC)(H)	C(CH3)(OC)(O)	115.1880	0.000	1	115.1880	0.000	1	115.1880	0.000	1	115.1880	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	2:4:2:1:	2:2:1:	C-4:C-3:	O-2:C-4:O-2:H-1:	O-2:O-2:O-1:	O(CCHO)(COO)	C(OC[6a])(CH3)(OC)(H)	C(OC)2(O)	O(CCHO)(COO)	C(OC[6a])(CH3)(OC)(H)	C(OC)2(O)	115.1695	0.084	2	115.1695	0.007	2	115.1695	0.007	2	115.1695	0.007	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:1:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	O-2:H-1:O-1:	O(CCHH)(CHO)	C(CC[6a]O)(OC)(H)2	C(OC)(H)(O)	O(CCHH)(CHO)	C(CC[6a]O)(OC)(H)2	C(OC)(H)(O)	115.8840	0.697	2	115.8840	0.486	2	115.0753	2.205	3	115.2196	1.337	5	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:1:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	O-2:H-1:O-1:	O(CCHH)(CHO)	C(CNO)(OC)(H)2	C(OC)(H)(O)	O(CCHH)(CHO)	C(CNO)(OC)(H)2	C(OC)(H)(O)	113.4580	0.000	1	113.4580	0.000	1	115.0753	2.205	3	115.2196	1.337	5	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:1:1:	C-4:C-3:	C[6]-3:O-2:H-1:H-1:	O-2:H-1:O-1:	O(CC[6]HH)(CHO)	C(C[6]C[6]2)(OC)(H)2	C(OC)(H)(O)	O(CC[6]HH)(CHO)	C(C[6]C[6]2)(OC)(H)2	C(OC)(H)(O)	114.8100	0.000	1	114.8100	0.000	1	114.8100	0.000	1	115.2196	1.337	5	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:1:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	O-2:H-1:O-1:	O(CC[6a]HH)(CHO)	C(C[6a]C[6a]O[6a])(OC)(H)2	C(OC)(H)(O)	O(CC[6a]HH)(CHO)	C(C[6a]C[6a]O[6a])(OC)(H)2	C(OC)(H)(O)	116.0620	0.000	1	116.0620	0.000	1	116.0620	0.000	1	115.2196	1.337	5	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-2:O-2:O-1:	O(CCHH)(CCO)	C(CCO)(OC)(H)2	C(CC)(OC)(O)	O(CCHH)(CCO)	C(CCO)(OC)(H)2	C(CC)(OC)(O)	119.0920	0.000	1	119.0920	0.000	1	119.0920	0.000	1	115.4934	2.263	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CCHH)(CNO)	C(CCH)(OC)(H)2	C(NC[6a])(OC)(O)	O(CCHH)(CNO)	C(CCH)(OC)(H)2	C(NC[6a])(OC)(O)	115.1520	0.000	1	115.1520	0.000	1	115.1520	0.000	1	115.4934	2.263	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CCHH)(COO)	C(CCH)(OC)(H)2	C(OC)2(O)	O(CCHH)(COO)	C(CCH)(OC)(H)2	C(OC)2(O)	118.0917	0.896	3	118.0917	0.803	3	117.3490	2.742	4	115.4934	2.263	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CCHH)(COO)	C(CCH)(OC)(H)2	C(OC[6])(OC)(O)	O(CCHH)(COO)	C(CCH)(OC)(H)2	C(OC[6])(OC)(O)	115.1210	0.000	1	115.1210	0.000	1	117.3490	2.742	4	115.4934	2.263	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C[5]-3:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CC[5]HH)(COO)	C(C[5]C[5]2)(OC)(H)2	C(OC)2(O)	O(CC[5]HH)(COO)	C(C[5]C[5]2)(OC)(H)2	C(OC)2(O)	116.4090	0.000	1	116.4090	0.000	1	116.4090	0.000	1	115.4934	2.263	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C[5a]-3:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CC[5a]HH)(COO)	C(C[5a]C[5a]S[5a])(OC)(H)2	C(OC[6a])(OC)(O)	O(CC[5a]HH)(COO)	C(C[5a]C[5a]S[5a])(OC)(H)2	C(OC[6a])(OC)(O)	115.5560	0.000	1	115.5560	0.000	1	115.5560	0.000	1	115.4934	2.263	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C[6]-3:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CC[6]HH)(CNO)	C(C[6]C[6]2)(OC)(H)2	C(NC)(OC)(O)	O(CC[6]HH)(CNO)	C(C[6]C[6]2)(OC)(H)2	C(NC)(OC)(O)	115.8860	0.000	1	115.8860	0.000	1	115.8860	0.000	1	115.4934	2.263	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC)(OC)(O)	115.8603	0.957	9	115.8603	0.916	9	115.7338	1.219	12	115.4934	2.263	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[5])(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[5])(OC)(O)	116.5210	0.000	1	116.5210	0.000	1	115.7338	1.219	12	115.4934	2.263	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[6])(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[6])(OC)(O)	113.4550	0.000	1	113.4550	0.000	1	115.7338	1.219	12	115.4934	2.263	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NN)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NN)(OC)(O)	116.0870	0.000	1	116.0870	0.000	1	115.7338	1.219	12	115.4934	2.263	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(OC)(H)2	C(OC)(ON)(O)	O(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(OC)(H)2	C(OC)(ON)(O)	114.1643	0.398	4	114.1643	0.159	4	114.7465	1.538	20	115.4934	2.263	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(OC)(H)2	C(OC)2(O)	O(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(OC)(H)2	C(OC)2(O)	115.0871	1.446	11	115.0871	2.092	11	114.7465	1.538	20	115.4934	2.263	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(OC)(H)2	C(OC[6])(OC)(O)	O(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(OC)(H)2	C(OC[6])(OC)(O)	114.1880	0.000	1	114.1880	0.000	1	114.7465	1.538	20	115.4934	2.263	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(OC)(H)2	C(OC[6a])(OC)(O)	O(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(OC)(H)2	C(OC[6a])(OC)(O)	115.3250	1.455	2	115.3250	2.118	2	114.7465	1.538	20	115.4934	2.263	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(OC)(H)2	C(ON[5])(OC)(O)	O(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(OC)(H)2	C(ON[5])(OC)(O)	113.7390	0.249	2	113.7390	0.062	2	114.7465	1.538	20	115.4934	2.263	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	O-2:N-2:O-2:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(ONi)(NN)(OC)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(ONi)(NN)(OC)	117.0860	0.958	4	117.0860	0.918	4	117.0860	0.918	4	118.4920	2.721	9	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	S-2:S-2:O-2:	O(CC[6a]HH)(CSS)	C(C[6a]C[6a]2)(OC)(H)2	C(SCu)2(OC)	O(CC[6a]HH)(CSS)	C(C[6a]C[6a]2)(OC)(H)2	C(SCu)2(OC)	119.7583	1.239	3	119.7583	1.534	3	119.6168	1.195	5	118.4920	2.721	9	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	S-2:S-2:O-2:	O(CC[6a]HH)(CSS)	C(C[6a]C[6a]2)(OC)(H)2	C(SNi)2(OC)	O(CC[6a]HH)(CSS)	C(C[6a]C[6a]2)(OC)(H)2	C(SNi)2(OC)	118.5210	0.000	1	118.5210	0.000	1	119.6168	1.195	5	118.4920	2.721	9	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:2:2:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	S-2:S-2:O-2:	O(CC[6a]HH)(CSS)	C(C[6a]C[6a]N[6a])(OC)(H)2	C(SCu)2(OC)	O(CC[6a]HH)(CSS)	C(C[6a]C[6a]N[6a])(OC)(H)2	C(SCu)2(OC)	120.2880	0.000	1	120.2880	0.000	1	119.6168	1.195	5	118.4920	2.721	9	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	2:4:2:	C-4:C-3:	C-3:O-2:H-1:H-1:	N-2:C-4:O-2:	O(CCHH)(CCN)	C(CCH)(OC)(H)2	C(NC[6a])(CCHH)(OC)	O(CCHH)(CCN)	C(CCH)(OC)(H)2	C(NC[6a])(CCHH)(OC)	117.3140	0.827	2	117.3140	0.684	2	117.3140	0.684	2	117.3140	0.684	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:O-2:H-1:	O(CCHH)(CCH)	C(CHO)(OC)(H)2	C(CHO)(OC)(H)	O(CCHH)(CCH)	C(CHO)(OC)(H)2	C(CHO)(OC)(H)	115.4630	0.000	1	115.4630	0.000	1	115.5220	0.007	2	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:O-2:H-1:	O(CCHH)(CCH)	C(COO)(OC)(H)2	C(CCS)(OC)(H)	O(CCHH)(CCH)	C(COO)(OC)(H)2	C(CCS)(OC)(H)	115.5810	0.000	1	115.5810	0.000	1	115.5220	0.007	2	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CCC)(OC)(H)2	C(CC[6a]O)(OC)(O)	O(CCHH)(CCO)	C(CCC)(OC)(H)2	C(CC[6a]O)(OC)(O)	117.1090	0.000	1	117.1090	0.000	1	116.5736	0.604	7	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CCC)(OC)(O)	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CCC)(OC)(O)	116.1080	0.000	1	116.1080	0.000	1	116.5736	0.604	7	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CCH)(OC)(O)	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CCH)(OC)(O)	117.0790	0.000	1	117.0790	0.000	1	116.5736	0.604	7	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CCN)(OC)(O)	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CCN)(OC)(O)	115.8980	0.000	1	115.8980	0.000	1	116.5736	0.604	7	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CClH)(OC)(H)2	C(CC[6]C)(OC)(O)	O(CCHH)(CCO)	C(CClH)(OC)(H)2	C(CC[6]C)(OC)(O)	116.1020	0.000	1	116.1020	0.000	1	116.5736	0.604	7	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CHH)(OC)(H)2	C(CCC)(OC)(O)	O(CCHH)(CCO)	C(CHH)(OC)(H)2	C(CCC)(OC)(O)	117.8650	0.000	1	117.8650	0.000	1	116.5736	0.604	7	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(COO)(OC)(H)2	C(CCH)(OC)(O)	O(CCHH)(CCO)	C(COO)(OC)(H)2	C(CCH)(OC)(O)	115.8540	0.000	1	115.8540	0.000	1	116.5736	0.604	7	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CCC)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CCHH)(CNO)	C(CCC)(OC)(H)2	C(NC[6a]H)(OC)(O)	114.5305	0.722	2	114.5305	0.521	2	115.7040	2.069	11	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CCH)(OC)(H)2	C(NC[5]H)(OC)(O)	O(CCHH)(CNO)	C(CCH)(OC)(H)2	C(NC[5]H)(OC)(O)	115.6895	1.109	2	115.6895	1.231	2	115.7040	2.069	11	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CCH)(OC)(H)2	C(NC[6a]C)(OC)(O)	O(CCHH)(CNO)	C(CCH)(OC)(H)2	C(NC[6a]C)(OC)(O)	112.9260	0.000	1	112.9260	0.000	1	115.7040	2.069	11	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CCH)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CCHH)(CNO)	C(CCH)(OC)(H)2	C(NC[6a]H)(OC)(O)	116.5630	0.899	6	116.5630	0.808	6	115.7040	2.069	11	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[5]-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]N[5])(OC)(H)2	C(CCH)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]N[5])(OC)(H)2	C(CCH)(OC)(O)	115.8750	0.000	1	115.8750	0.000	1	115.8750	0.000	1	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[5]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.0823	0.996	3	116.0823	0.992	3	116.4785	1.289	4	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[5]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]N[5])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]N[5])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.6670	0.000	1	117.6670	0.000	1	116.4785	1.289	4	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[5a]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	O(CC[5a]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	113.5230	0.000	1	113.5230	0.000	1	113.5230	0.000	1	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[5a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a,6]C[5a])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a,6]C[5a])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	113.8560	0.000	1	113.8560	0.000	1	115.4456	1.797	13	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[5a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.3731	1.275	10	115.3731	1.627	10	115.4456	1.797	13	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[5a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a]O[5a])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a]O[5a])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.6030	1.288	2	116.6030	1.660	2	115.4456	1.797	13	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[5a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[5a]HH)(CNO)	C(C[5a]C[5a]O[5a])(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CC[5a]HH)(CNO)	C(C[5a]C[5a]O[5a])(OC)(H)2	C(NC[6a]H)(OC)(O)	115.6323	0.987	6	115.6323	0.975	6	115.6323	0.975	6	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6,6]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6,6]HH)(CC[6a]O)	C(C[6,6]C[3x6]C[6,6])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6,6]HH)(CC[6a]O)	C(C[6,6]C[3x6]C[6,6])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.5020	0.000	1	116.5020	0.000	1	116.5020	0.000	1	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6]-3:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[6]HH)(CC[5a]O)	C(C[6]C[6]2)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	O(CC[6]HH)(CC[5a]O)	C(C[6]C[6]2)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	115.6740	0.000	1	115.6740	0.000	1	115.3750	0.179	2	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6]-3:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[6]HH)(CC[5a]O)	C(C[6]C[6]2)(OC)(H)2	C(C[5a]C[5a]S[5a])(OC)(O)	O(CC[6]HH)(CC[5a]O)	C(C[6]C[6]2)(OC)(H)2	C(C[5a]C[5a]S[5a])(OC)(O)	115.0760	0.000	1	115.0760	0.000	1	115.3750	0.179	2	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[5,6]C[6])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[5,6]C[6])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.8770	0.000	1	117.8770	0.000	1	118.0669	17.692	8	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6,6]C[6])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6,6]C[6])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.7390	0.000	1	116.7390	0.000	1	118.0669	17.692	8	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	119.3568	5.911	4	119.3568	34.937	4	118.0669	17.692	8	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	116.2460	1.987	2	116.2460	3.948	2	118.0669	17.692	8	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6]HH)(CNO)	C(C[6]C[6]2)(OC)(H)2	C(NCH)(OC)(O)	O(CC[6]HH)(CNO)	C(C[6]C[6]2)(OC)(H)2	C(NCH)(OC)(O)	111.1060	0.000	1	111.1060	0.000	1	112.5280	4.044	2	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6]HH)(CNO)	C(C[6]C[6]2)(OC)(H)2	C(NTcC)(OC)(O)	O(CC[6]HH)(CNO)	C(C[6]C[6]2)(OC)(H)2	C(NTcC)(OC)(O)	113.9500	0.000	1	113.9500	0.000	1	112.5280	4.044	2	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:H-1:	O(CC[6a]HH)(CCH)	C(C[6a]C[6a]2)(OC)(H)2	C(CClH)(OC)(H)	O(CC[6a]HH)(CCH)	C(C[6a]C[6a]2)(OC)(H)2	C(CClH)(OC)(H)	116.6600	0.000	1	116.6600	0.000	1	116.6600	0.000	1	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCC)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCC)(OC)(O)	115.6012	1.116	6	115.6012	1.246	6	116.1163	2.401	78	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCH)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCH)(OC)(O)	116.3061	1.740	46	116.3061	3.026	46	116.1163	2.401	78	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCN)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCN)(OC)(O)	115.9600	0.769	2	115.9600	0.592	2	116.1163	2.401	78	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCO)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCO)(OC)(O)	116.3700	0.000	1	116.3700	0.000	1	116.1163	2.401	78	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCP)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCP)(OC)(O)	115.8800	0.000	1	115.8800	0.000	1	116.1163	2.401	78	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[5]C)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[5]C)(OC)(O)	116.8130	1.943	2	116.8130	3.776	2	116.1163	2.401	78	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[5]H)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[5]H)(OC)(O)	114.2020	0.041	2	114.2020	0.002	2	116.1163	2.401	78	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6]H)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6]H)(OC)(O)	115.8700	1.217	5	115.8700	1.480	5	116.1163	2.401	78	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6a]C)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6a]C)(OC)(O)	116.2066	1.281	11	116.2066	1.642	11	116.1163	2.401	78	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CN[4]C)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CN[4]C)(OC)(O)	114.7815	0.235	2	114.7815	0.055	2	116.1163	2.401	78	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5,5]C[5])(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5,5]C[5])(OC)(O)	115.5899	0.757	7	115.5899	0.572	7	115.7000	1.509	12	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5,6]C[5])(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5,6]C[5])(OC)(O)	114.2780	0.402	2	114.2780	0.161	2	115.7000	1.509	12	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5]2)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5]2)(OC)(O)	116.5920	1.981	2	116.5920	3.926	2	115.7000	1.509	12	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5]N[5])(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5]N[5])(OC)(O)	117.5310	0.000	1	117.5310	0.000	1	115.7000	1.509	12	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[6a]HH)(CC[5a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5a]C[5a,6a]C[5a])(OC)(O)	O(CC[6a]HH)(CC[5a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5a]C[5a,6a]C[5a])(OC)(O)	116.0740	0.000	1	116.0740	0.000	1	116.1007	0.646	23	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[6a]HH)(CC[5a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5a]C[5a]2)(OC)(O)	O(CC[6a]HH)(CC[5a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5a]C[5a]2)(OC)(O)	115.8775	0.333	4	115.8775	0.111	4	116.1007	0.646	23	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[6a]HH)(CC[5a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	O(CC[6a]HH)(CC[5a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	116.1517	0.895	18	116.1517	0.801	18	116.1007	0.646	23	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[5,6]C[6])(OC)(O)	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[5,6]C[6])(OC)(O)	118.5260	0.000	1	118.5260	0.000	1	116.6178	1.812	16	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[6,6]C[6])(OC)(O)	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[6,6]C[6])(OC)(O)	116.4193	0.776	4	116.4193	0.602	4	116.6178	1.812	16	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6]-3:O-2:O-1:	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[6]2)(OC)(O)	116.5165	1.465	11	116.5165	2.147	11	116.6178	1.812	16	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:H-1:	O(CC[6a]HH)(CC[6a]H)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(H)	O(CC[6a]HH)(CC[6a]H)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(H)	116.1350	0.000	1	116.1350	0.000	1	116.1350	0.000	1	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6,6a]C[6a])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6,6a]C[6a])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	114.5310	0.000	1	114.5310	0.000	1	115.8513	1.974	159	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a,6a]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a,6a]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.1530	0.000	1	116.1530	0.000	1	115.8513	1.974	159	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.2380	0.000	1	115.2380	0.000	1	115.8513	1.974	159	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[5,6a]N[6a])(OC)(O)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[5,6a]N[6a])(OC)(O)	116.2630	0.000	1	116.2630	0.000	1	115.8513	1.974	159	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[5a,6a]C[6a])(OC)(O)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[5a,6a]C[6a])(OC)(O)	116.1860	0.000	1	116.1860	0.000	1	115.8513	1.974	159	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[6a,6a]2)(OC)(O)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[6a,6a]2)(OC)(O)	115.3497	0.665	3	115.3497	0.443	3	115.8513	1.974	159	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	116.7195	0.199	2	116.7195	0.039	2	115.8513	1.974	159	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.0657	1.260	106	116.0657	1.588	106	115.8513	1.974	159	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	115.2472	1.766	39	115.2472	3.119	39	115.8513	1.974	159	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC)(H)2	C(C[6a]C[6a,6a]C[6a])(OC)(O)	115.3440	0.000	1	115.3440	0.000	1	115.8513	1.974	159	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]N[6a])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.5177	0.248	3	116.5177	0.061	3	115.8513	1.974	159	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:S-1:	O(CC[6a]HH)(CC[6a]S)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(S)	O(CC[6a]HH)(CC[6a]S)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(S)	118.6760	0.000	1	118.6760	0.000	1	118.6760	0.000	1	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NCC)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NCC)(OC)(O)	114.1230	1.107	5	114.1230	1.227	5	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NCH)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NCH)(OC)(O)	115.8063	1.122	109	115.8063	1.258	109	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NCN)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NCN)(OC)(O)	114.5435	2.203	2	114.5435	4.852	2	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[4]H)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[4]H)(OC)(O)	116.0612	0.636	6	116.0612	0.404	6	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[5,6]H)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[5,6]H)(OC)(O)	114.8000	0.000	1	114.8000	0.000	1	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[5]C)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[5]C)(OC)(O)	114.7410	0.000	1	114.7410	0.000	1	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[5]H)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[5]H)(OC)(O)	115.9013	1.471	15	115.9013	2.163	15	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[5a]H)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[5a]H)(OC)(O)	115.2900	0.000	1	115.2900	0.000	1	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[6]H)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[6]H)(OC)(O)	115.2562	1.300	19	115.2562	1.690	19	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[6a]C)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[6a]C)(OC)(O)	113.9400	0.000	1	113.9400	0.000	1	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[6a]H)(OC)(O)	115.3069	1.464	14	115.3069	2.143	14	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[6a]N)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[6a]N)(OC)(O)	115.7660	0.000	1	115.7660	0.000	1	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[6a]N[5])(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NC[6a]N[5])(OC)(O)	114.2860	0.000	1	114.2860	0.000	1	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NHH)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NHH)(OC)(O)	116.3500	0.000	1	116.3500	0.000	1	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NHN)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NHN)(OC)(O)	114.2947	1.660	9	114.2947	2.755	9	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NHO)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NHO)(OC)(O)	114.5115	0.262	2	114.5115	0.069	2	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NN[6]H)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NN[6]H)(OC)(O)	117.7150	0.000	1	117.7150	0.000	1	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NNiC)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NNiC)(OC)(O)	115.0690	0.000	1	115.0690	0.000	1	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NPdC)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NPdC)(OC)(O)	114.3930	0.000	1	114.3930	0.000	1	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NPtC)(OC)(O)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NPtC)(OC)(O)	114.9255	1.331	2	114.9255	1.773	2	115.5519	1.640	193	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:S-1:	O(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(OC)(H)2	C(NCC)(OC)(S)	O(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(OC)(H)2	C(NCC)(OC)(S)	118.3800	0.000	1	118.3800	0.000	1	118.5870	0.086	2	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:S-1:	O(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(OC)(H)2	C(NCH)(OC)(S)	O(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(OC)(H)2	C(NCH)(OC)(S)	118.7940	0.000	1	118.7940	0.000	1	118.5870	0.086	2	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[3]-3:O-2:O-1:	O(CC[6a]HH)(CN[3]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[3]C[3,5]C[3])(OC)(O)	O(CC[6a]HH)(CN[3]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[3]C[3,5]C[3])(OC)(O)	115.9070	0.584	2	115.9070	0.341	2	115.2580	1.434	3	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[3]-3:O-2:O-1:	O(CC[6a]HH)(CN[3]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[3]C[3]2)(OC)(O)	O(CC[6a]HH)(CN[3]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[3]C[3]2)(OC)(O)	113.9600	0.000	1	113.9600	0.000	1	115.2580	1.434	3	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[4]-3:O-2:O-1:	O(CC[6a]HH)(CN[4]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[4]C[4]N[4])(OC)(O)	O(CC[6a]HH)(CN[4]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[4]C[4]N[4])(OC)(O)	115.4633	0.788	3	115.4633	0.621	3	115.4633	0.621	3	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[5,5]-3:O-2:O-1:	O(CC[6a]HH)(CN[5,5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5,5]C[5,5,6]2)(OC)(O)	O(CC[6a]HH)(CN[5,5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5,5]C[5,5,6]2)(OC)(O)	114.1140	0.000	1	114.1140	0.000	1	114.1140	0.000	1	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[5,6]-3:O-2:O-1:	O(CC[6a]HH)(CN[5,6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	O(CC[6a]HH)(CN[5,6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5,6]C[5,5,6]C[5,6])(OC)(O)	114.8320	1.186	3	114.8320	1.405	3	115.2492	1.060	5	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[5,6]-3:O-2:O-1:	O(CC[6a]HH)(CN[5,6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5,6]C[5,6]2)(OC)(O)	O(CC[6a]HH)(CN[5,6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5,6]C[5,6]2)(OC)(O)	115.8750	0.349	2	115.8750	0.122	2	115.2492	1.060	5	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5,3x6]C[5])(OC)(O)	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5,3x6]C[5])(OC)(O)	115.7420	0.000	1	115.7420	0.000	1	115.2319	1.428	57	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5,5]C[5])(OC)(O)	114.9823	2.136	7	114.9823	4.564	7	115.2319	1.428	57	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5,6,6]C[5])(OC)(O)	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5,6,6]C[5])(OC)(O)	114.5550	0.000	1	114.5550	0.000	1	115.2319	1.428	57	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5,6]C[5])(OC)(O)	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5,6]C[5])(OC)(O)	115.4296	1.113	5	115.4296	1.239	5	115.2319	1.428	57	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5,6a]C[5,6])(OC)(O)	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5,6a]C[5,6])(OC)(O)	114.4610	0.000	1	114.4610	0.000	1	115.2319	1.428	57	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5,6a]C[5])(OC)(O)	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5,6a]C[5])(OC)(O)	115.0920	0.000	1	115.0920	0.000	1	115.2319	1.428	57	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5]2)(OC)(O)	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5]2)(OC)(O)	115.3368	0.983	28	115.3368	0.966	28	115.2319	1.428	57	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5]N[5])(OC)(O)	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5]N[5])(OC)(O)	115.2358	0.894	9	115.2358	0.799	9	115.2319	1.428	57	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5]O[5])(OC)(O)	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5]O[5])(OC)(O)	114.7970	2.479	3	114.7970	6.144	3	115.2319	1.428	57	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5]S[5])(OC)(O)	O(CC[6a]HH)(CN[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5]C[5]S[5])(OC)(O)	115.4050	0.000	1	115.4050	0.000	1	115.2319	1.428	57	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CC[6a]HH)(CN[5a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5a]C[5a,5a]C[5a])(OC)(O)	O(CC[6a]HH)(CN[5a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5a]C[5a,5a]C[5a])(OC)(O)	115.2860	0.000	1	115.2860	0.000	1	115.2310	1.942	6	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CC[6a]HH)(CN[5a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5a]C[5a,6a]C[5a])(OC)(O)	O(CC[6a]HH)(CN[5a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5a]C[5a,6a]C[5a])(OC)(O)	115.4348	1.711	4	115.4348	2.929	4	115.2310	1.942	6	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CC[6a]HH)(CN[5a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5a]C[5a]2)(OC)(O)	O(CC[6a]HH)(CN[5a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[5a]C[5a]2)(OC)(O)	114.3610	0.000	1	114.3610	0.000	1	115.2310	1.942	6	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[6,6]-3:O-2:O-1:	O(CC[6a]HH)(CN[6,6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6,6]C[3x6]C[6,6])(OC)(O)	O(CC[6a]HH)(CN[6,6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6,6]C[3x6]C[6,6])(OC)(O)	115.4510	0.000	1	115.4510	0.000	1	115.2415	0.909	8	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[6,6]-3:O-2:O-1:	O(CC[6a]HH)(CN[6,6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6,6]C[3x6]O[6,6])(OC)(O)	O(CC[6a]HH)(CN[6,6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6,6]C[3x6]O[6,6])(OC)(O)	115.2452	1.119	6	115.2452	1.253	6	115.2415	0.909	8	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[6,6]-3:O-2:O-1:	O(CC[6a]HH)(CN[6,6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6,6]C[6,6]2)(OC)(O)	O(CC[6a]HH)(CN[6,6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6,6]C[6,6]2)(OC)(O)	115.0100	0.000	1	115.0100	0.000	1	115.2415	0.909	8	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[6]-3:O-2:O-1:	O(CC[6a]HH)(CN[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6]C[5,6]C[6])(OC)(O)	O(CC[6a]HH)(CN[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6]C[5,6]C[6])(OC)(O)	114.9582	1.157	4	114.9582	1.338	4	115.4348	1.326	32	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[6]-3:O-2:O-1:	O(CC[6a]HH)(CN[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6]C[6,6]C[6])(OC)(O)	O(CC[6a]HH)(CN[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6]C[6,6]C[6])(OC)(O)	114.8935	0.685	2	114.8935	0.469	2	115.4348	1.326	32	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[6]-3:O-2:O-1:	O(CC[6a]HH)(CN[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6]C[6]2)(OC)(O)	O(CC[6a]HH)(CN[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6]C[6]2)(OC)(O)	115.6323	1.191	20	115.6323	1.419	20	115.4348	1.326	32	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[6]-3:O-2:O-1:	O(CC[6a]HH)(CN[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6]C[6]N[6])(OC)(O)	O(CC[6a]HH)(CN[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6]C[6]N[6])(OC)(O)	113.2150	0.000	1	113.2150	0.000	1	115.4348	1.326	32	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[6]-3:O-2:O-1:	O(CC[6a]HH)(CN[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6]C[6]O[6])(OC)(O)	O(CC[6a]HH)(CN[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6]C[6]O[6])(OC)(O)	115.6077	0.819	4	115.6077	0.671	4	115.4348	1.326	32	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N[6]-3:O-2:O-1:	O(CC[6a]HH)(CN[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6]C[6]S[6])(OC)(O)	O(CC[6a]HH)(CN[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(N[6]C[6]S[6])(OC)(O)	116.0030	0.000	1	116.0030	0.000	1	115.4348	1.326	32	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:1:	C-4:C-3:	N[5a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CN[5a]HH)(CC[6a]O)	C(N[5a]C[5a,6a]N[5a])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CN[5a]HH)(CC[6a]O)	C(N[5a]C[5a,6a]N[5a])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.8830	0.000	1	116.8830	0.000	1	116.8830	0.000	1	115.7479	2.070	660	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:2:	C-4:C-3:	C[6]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-2:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]N[6])(OC)(H)2	C(C[6a]C[6a]2)(OFe)(OC)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]N[6])(OC)(H)2	C(C[6a]C[6a]2)(OFe)(OC)	115.8750	0.000	1	115.8750	0.000	1	115.8750	0.000	1	116.6634	5.215	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:2:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6]-3:O-2:O-2:	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[6]2)(OLi)(OC)	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[6]2)(OLi)(OC)	116.1107	1.108	6	116.1107	1.227	6	116.1107	1.227	6	116.6634	5.215	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:2:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6a]-3:O-2:O-2:	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[6a]2)(ONi)(OC)	O(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[6a]2)(ONi)(OC)	116.2045	0.557	4	116.2045	0.310	4	116.2045	0.310	4	116.6634	5.215	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:2:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:N-2:O-2:	O(CC[6a]HH)(CNN)	C(C[6a]C[6a]2)(OC)(H)2	C(NPdC)(NC)(OC)	O(CC[6a]HH)(CNN)	C(C[6a]C[6a]2)(OC)(H)2	C(NPdC)(NC)(OC)	123.7910	0.000	1	123.7910	0.000	1	123.7910	0.000	1	116.6634	5.215	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:2:2:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	N-3:O-2:O-2:	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NCH)(OCa)(OC)	O(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(OC)(H)2	C(NCH)(OCa)(OC)	115.4760	0.000	1	115.4760	0.000	1	115.4760	0.000	1	116.6634	5.215	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:3:2:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-3:C-3:O-2:	O(CCHH)(CCC)	C(CCH)(OC)(H)2	C(CN[5a]H)(COO)(OC)	O(CCHH)(CCC)	C(CCH)(OC)(H)2	C(CN[5a]H)(COO)(OC)	120.1180	0.000	1	120.1180	0.000	1	120.1180	0.000	1	118.3987	1.450	6	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:3:2:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-3:C-3:O-2:	O(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(OC)(H)2	C(CCC)(CCH)(OC)	O(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(OC)(H)2	C(CCC)(CCH)(OC)	118.9120	0.000	1	118.9120	0.000	1	117.8528	0.961	4	118.3987	1.450	6	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:3:2:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-3:C-3:O-2:	O(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[5a]O)(CHH)(OC)	O(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[5a]O)(CHH)(OC)	117.3260	0.000	1	117.3260	0.000	1	117.8528	0.961	4	118.3987	1.450	6	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:3:2:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-3:C-3:O-2:	O(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6a]C)(CNO)(OC)	O(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6a]C)(CNO)(OC)	118.4060	0.000	1	118.4060	0.000	1	117.8528	0.961	4	118.3987	1.450	6	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:3:2:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-3:C-3:O-2:	O(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6a]O)(CSS)(OC)	O(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6a]O)(CSS)(OC)	116.7670	0.000	1	116.7670	0.000	1	117.8528	0.961	4	118.3987	1.450	6	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	3:3:2:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]HH)(CC[6a]C)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[6a]2)(CCC)(OC)	O(CC[6a]HH)(CC[6a]C)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6a]C[6a]2)(CCC)(OC)	118.8630	0.000	1	118.8630	0.000	1	118.8630	0.000	1	118.3987	1.450	6	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:H-1:	O(CCHH)(CCH)	C(CHO)(OC)(H)2	C(CHHO)(OC)(H)	O(CCHH)(CCH)	C(CHO)(OC)(H)2	C(CHHO)(OC)(H)	111.8165	0.719	2	111.8165	0.517	2	111.8165	0.517	2	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCC)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CCC)(OC)(H)2	C(CCHH)(OC)(O)	116.0060	0.000	1	116.0060	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCC)(OC)(H)2	C(CC[6a]CF)(OC)(O)	O(CCHH)(CCO)	C(CCC)(OC)(H)2	C(CC[6a]CF)(OC)(O)	117.0820	0.000	1	117.0820	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCC)(OC)(H)2	C(CC[6a]FF)(OC)(O)	O(CCHH)(CCO)	C(CCC)(OC)(H)2	C(CC[6a]FF)(OC)(O)	116.7070	0.000	1	116.7070	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCC)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CCC)(OC)(H)2	C(CH3)(OC)(O)	117.3927	4.854	3	117.3927	23.565	3	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CCHH)(OC)(O)	116.2710	1.179	2	116.2710	1.391	2	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CCHN)(OC)(O)	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CCHN)(OC)(O)	117.1945	1.473	2	117.1945	2.169	2	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CCHO)(OC)(O)	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CCHO)(OC)(O)	115.9820	0.000	1	115.9820	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CC[3]C[6]H)(OC)(O)	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CC[3]C[6]H)(OC)(O)	115.7460	0.000	1	115.7460	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CC[6]HH)(OC)(O)	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CC[6]HH)(OC)(O)	122.2290	0.000	1	122.2290	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CC[6a]C[5]C)(OC)(O)	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CC[6a]C[5]C)(OC)(O)	115.6170	0.000	2	115.6170	0.000	2	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CCo3)(OC)(O)	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CCo3)(OC)(O)	116.5400	0.352	2	116.5400	0.124	2	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CH3)(OC)(O)	117.1580	0.000	1	117.1580	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCN)(OC)(H)2	C(CC3)(OC)(O)	O(CCHH)(CCO)	C(CCN)(OC)(H)2	C(CC3)(OC)(O)	115.2995	0.641	2	115.2995	0.411	2	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCO)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CCO)(OC)(H)2	C(CCHH)(OC)(O)	113.3570	0.000	1	113.3570	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[3,5]O)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CC[3,5]O)(OC)(H)2	C(CH3)(OC)(O)	113.9860	0.000	1	113.9860	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[5,5]O)(OC)(H)2	C(CCCH)(OC)(O)	O(CCHH)(CCO)	C(CC[5,5]O)(OC)(H)2	C(CCCH)(OC)(O)	114.3510	1.100	2	114.3510	1.211	2	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[5,5]O)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CC[5,5]O)(OC)(H)2	C(CH3)(OC)(O)	115.1880	0.249	2	115.1880	0.062	2	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[5]O)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CC[5]O)(OC)(H)2	C(CCHH)(OC)(O)	115.3196	0.690	9	115.3196	0.476	9	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[5]O)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CC[5]O)(OC)(H)2	C(CH3)(OC)(O)	115.6973	1.542	3	115.6973	2.377	3	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6]N)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CC[6]N)(OC)(H)2	C(CH3)(OC)(O)	116.2120	0.000	1	116.2120	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6a]C)(OC)(H)2	C(CCCN)(OC)(O)	O(CCHH)(CCO)	C(CC[6a]C)(OC)(H)2	C(CCCN)(OC)(O)	124.4620	1.014	2	124.4620	1.028	2	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6a]C)(OC)(H)2	C(CC[6a]FF)(OC)(O)	O(CCHH)(CCO)	C(CC[6a]C)(OC)(H)2	C(CC[6a]FF)(OC)(O)	114.6260	0.000	1	114.6260	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6a]O)(OC)(H)2	C(CCCH)(OC)(O)	O(CCHH)(CCO)	C(CC[6a]O)(OC)(H)2	C(CCCH)(OC)(O)	116.1077	0.970	4	116.1077	0.941	4	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6a]O)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CC[6a]O)(OC)(H)2	C(CCHH)(OC)(O)	114.6473	0.449	3	114.6473	0.202	3	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6a]O)(OC)(H)2	C(CHHN)(OC)(O)	O(CCHH)(CCO)	C(CC[6a]O)(OC)(H)2	C(CHHN)(OC)(O)	114.8100	0.000	1	114.8100	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6a]O)(OC)(H)2	C(CHHO)(OC)(O)	O(CCHH)(CCO)	C(CC[6a]O)(OC)(H)2	C(CHHO)(OC)(O)	115.9630	0.000	1	115.9630	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CHH)(OC)(H)2	C(CC[5]HH)(OC)(O)	O(CCHH)(CCO)	C(CHH)(OC)(H)2	C(CC[5]HH)(OC)(O)	116.9350	0.000	1	116.9350	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CNO)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CNO)(OC)(H)2	C(CCHH)(OC)(O)	113.8830	0.000	1	113.8830	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CNO)(OC)(H)2	C(CC[6a]CH)(OC)(O)	O(CCHH)(CCO)	C(CNO)(OC)(H)2	C(CC[6a]CH)(OC)(O)	117.0762	1.084	6	117.0762	1.175	6	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CN[6]O)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CN[6]O)(OC)(H)2	C(CH3)(OC)(O)	114.6650	0.000	1	114.6650	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(COO)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(COO)(OC)(H)2	C(CCHH)(OC)(O)	116.3583	0.469	3	116.3583	0.220	3	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(COO)(OC)(H)2	C(CC[5a]HH)(OC)(O)	O(CCHH)(CCO)	C(COO)(OC)(H)2	C(CC[5a]HH)(OC)(O)	113.7870	0.000	1	113.7870	0.000	1	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(COO)(OC)(H)2	C(CC[6a]HH)(OC)(O)	O(CCHH)(CCO)	C(COO)(OC)(H)2	C(CC[6a]HH)(OC)(O)	116.4618	1.026	5	116.4618	1.053	5	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(COO)(OC)(H)2	C(CHHO)(OC)(O)	O(CCHH)(CCO)	C(COO)(OC)(H)2	C(CHHO)(OC)(O)	115.6720	1.450	3	115.6720	2.101	3	116.1855	4.581	72	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[5]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[3,5]C[5])(OC)(H)2	C(CC3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[3,5]C[5])(OC)(H)2	C(CC3)(OC)(O)	118.8770	0.000	1	118.8770	0.000	1	117.5038	2.187	5	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[5]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5,5]C[5])(OC)(H)2	C(CCCO)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5,5]C[5])(OC)(H)2	C(CCCO)(OC)(O)	117.9395	1.088	2	117.9395	1.184	2	117.5038	2.187	5	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[5]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5,6]C[5])(OC)(H)2	C(CH3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5,6]C[5])(OC)(H)2	C(CH3)(OC)(O)	117.5600	0.000	1	117.5600	0.000	1	117.5038	2.187	5	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[5]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]N[5,6]C[5])(OC)(H)2	C(CC3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]N[5,6]C[5])(OC)(H)2	C(CC3)(OC)(O)	115.2030	0.000	1	115.2030	0.000	1	117.5038	2.187	5	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[5a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]2)(OC)(H)2	C(CCCH)(OC)(O)	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]2)(OC)(H)2	C(CCCH)(OC)(O)	120.2490	0.000	1	120.2490	0.000	1	117.1750	2.962	11	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[5a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]2)(OC)(H)2	C(CCHH)(OC)(O)	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]2)(OC)(H)2	C(CCHH)(OC)(O)	120.1080	0.000	1	120.1080	0.000	1	117.1750	2.962	11	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[5a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]2)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]2)(OC)(H)2	C(CH3)(OC)(O)	116.1580	0.759	2	116.1580	0.577	2	117.1750	2.962	11	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[5a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C(CCHN)(OC)(O)	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C(CCHN)(OC)(O)	116.1300	0.000	1	116.1300	0.000	1	117.1750	2.962	11	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[5a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C(CH3)(OC)(O)	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C(CH3)(OC)(O)	116.5837	1.271	3	116.5837	1.616	3	117.1750	2.962	11	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[5a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]O[5a])(OC)(H)2	C(CH3)(OC)(O)	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]O[5a])(OC)(H)2	C(CH3)(OC)(O)	116.0930	0.437	2	116.0930	0.191	2	117.1750	2.962	11	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[5a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5a]HH)(CCO)	C(C[5a]N[5a]2)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5a]HH)(CCO)	C(C[5a]N[5a]2)(OC)(H)2	C(CH3)(OC)(O)	118.1850	0.000	1	118.1850	0.000	1	117.1750	2.962	11	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[5a]-3:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[5a]HH)(CC[3]O)	C(C[5a]C[5a]2)(OC)(H)2	C(C[3]C[3]2H)(OC)(O)	O(CC[5a]HH)(CC[3]O)	C(C[5a]C[5a]2)(OC)(H)2	C(C[3]C[3]2H)(OC)(O)	117.9330	0.000	1	117.9330	0.000	1	117.9330	0.000	1	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[5a]-3:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[5a]HH)(CC[6]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	O(CC[5a]HH)(CC[6]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	114.1050	0.000	1	114.1050	0.000	1	114.1050	0.000	1	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6]2)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6]2)(OC)(H)2	C(CH3)(OC)(O)	116.2027	0.970	4	116.2027	0.941	4	116.1803	2.443	6	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6]2)(OC)(H)2	C(CN[5a]HH)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6]2)(OC)(H)2	C(CN[5a]HH)(OC)(O)	118.3020	0.000	1	118.3020	0.000	1	116.1803	2.443	6	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6]N[6])(OC)(H)2	C(CH3)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6]N[6])(OC)(H)2	C(CH3)(OC)(O)	113.9690	0.000	1	113.9690	0.000	1	116.1803	2.443	6	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6,6a]C[6a])(OC)(H)2	C(CH3)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6,6a]C[6a])(OC)(H)2	C(CH3)(OC)(O)	116.5277	0.371	3	116.5277	0.137	3	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a,6a]2)(OC)(H)2	C(CC[6a]CO)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a,6a]2)(OC)(H)2	C(CC[6a]CO)(OC)(O)	113.7580	0.000	1	113.7580	0.000	1	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a,6a]2)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a,6a]2)(OC)(H)2	C(CH3)(OC)(O)	115.4880	0.000	1	115.4880	0.000	1	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CBrHH)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CBrHH)(OC)(O)	117.0870	0.000	1	117.0870	0.000	1	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC3)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC3)(OC)(O)	116.1030	0.691	5	116.1030	0.477	5	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCCH)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCCH)(OC)(O)	117.1417	1.148	6	117.1417	1.317	6	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCCN)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCCN)(OC)(O)	115.9213	1.055	4	115.9213	1.114	4	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCCO)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCCO)(OC)(O)	116.3937	1.297	4	116.3937	1.683	4	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCHH)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCHH)(OC)(O)	115.8946	0.885	40	115.8946	0.783	40	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCHN)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCHN)(OC)(O)	116.6428	1.298	27	116.6428	1.684	27	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCHO)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CCHO)(OC)(O)	116.4227	1.670	3	116.4227	2.790	3	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[3]HH)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[3]HH)(OC)(O)	117.4810	0.000	1	117.4810	0.000	1	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[5]CC)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[5]CC)(OC)(O)	117.9205	0.648	2	117.9205	0.420	2	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[5]HH)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[5]HH)(OC)(O)	116.1780	0.923	4	116.1780	0.853	4	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6,6]HH)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6,6]HH)(OC)(O)	116.9370	0.000	1	116.9370	0.000	1	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6]CH)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6]CH)(OC)(O)	116.4305	0.362	4	116.4305	0.131	4	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6a]CH)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6a]CH)(OC)(O)	114.7700	0.634	2	114.7700	0.401	2	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6a]CO)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6a]CO)(OC)(O)	116.5687	1.365	3	116.5687	1.862	3	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6a]HH)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6a]HH)(OC)(O)	113.7400	0.000	1	113.7400	0.000	1	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6a]HO)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6a]HO)(OC)(O)	116.4250	0.000	1	116.4250	0.000	1	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CClHH)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CClHH)(OC)(O)	116.2433	0.665	3	116.2433	0.442	3	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CClRuC)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CClRuC)(OC)(O)	114.3110	0.000	1	114.3110	0.000	1	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CH3)(OC)(O)	117.3923	5.384	20	117.3923	28.989	20	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CHHN)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CHHN)(OC)(O)	115.9845	1.008	12	115.9845	1.015	12	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CHHO)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CHHO)(OC)(O)	117.8865	0.105	2	117.8865	0.011	2	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CHHP)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CHHP)(OC)(O)	115.2460	0.000	1	115.2460	0.000	1	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CHHS)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CHHS)(OC)(O)	116.4640	0.000	1	116.4640	0.000	1	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CN[5a]HH)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CN[5a]HH)(OC)(O)	117.0180	0.000	1	117.0180	0.000	1	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(COs3)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(COs3)(OC)(O)	116.7225	0.180	2	116.7225	0.033	2	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CSiCO)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(OC)(H)2	C(CSiCO)(OC)(O)	115.3265	0.945	2	115.3265	0.894	2	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6a]HH)(CCO)	C(C[6a]N[5a,6a]C[6a])(OC)(H)2	C(CH3)(OC)(O)	O(CC[6a]HH)(CCO)	C(C[6a]N[5a,6a]C[6a])(OC)(H)2	C(CH3)(OC)(O)	117.0090	0.000	1	117.0090	0.000	1	116.3835	4.698	160	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[3,5]-4:O-2:O-1:	O(CC[6a]HH)(CC[3,5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[3,5]C[3,5]C[5,5]O[3])(OC)(O)	O(CC[6a]HH)(CC[3,5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[3,5]C[3,5]C[5,5]O[3])(OC)(O)	115.7770	0.000	1	115.7770	0.000	1	115.7770	0.000	1	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[6a]HH)(CC[3]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[3]C[3]2H)(OC)(O)	O(CC[6a]HH)(CC[3]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[3]C[3]2H)(OC)(O)	114.7765	3.163	2	114.7765	10.004	2	115.0543	5.234	3	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[6a]HH)(CC[3]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[3]C[6a]C[3]2)(OC)(O)	O(CC[6a]HH)(CC[3]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[3]C[6a]C[3]2)(OC)(O)	115.6100	0.000	1	115.6100	0.000	1	115.0543	5.234	3	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[3x6]-4:O-2:O-1:	O(CC[6a]HH)(CC[3x6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[3x6]C[6,6]3)(OC)(O)	O(CC[6a]HH)(CC[3x6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[3x6]C[6,6]3)(OC)(O)	114.4640	0.000	1	114.4640	0.000	1	114.4640	0.000	1	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[6a]HH)(CC[4]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[4]C[4]2C)(OC)(O)	O(CC[6a]HH)(CC[4]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[4]C[4]2C)(OC)(O)	115.9220	1.792	2	115.9220	3.211	2	115.7720	1.673	3	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[6a]HH)(CC[4]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[4]C[4]2H)(OC)(O)	O(CC[6a]HH)(CC[4]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[4]C[4]2H)(OC)(O)	115.4720	0.000	1	115.4720	0.000	1	115.7720	1.673	3	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5,6]-4:O-2:O-1:	O(CC[6a]HH)(CC[5,6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(OC)(O)	O(CC[6a]HH)(CC[5,6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(OC)(O)	114.4800	0.000	1	114.4800	0.000	1	114.4800	0.000	1	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a,6a]C[6a])(OC)(H)2	C(C[5]C[5,6a]C[5]C)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a,6a]C[6a])(OC)(H)2	C(C[5]C[5,6a]C[5]C)(OC)(O)	116.7960	0.000	1	116.7960	0.000	1	116.2054	1.337	62	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[3,5]C[5]C)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[3,5]C[5]C)(OC)(O)	116.8385	0.619	2	116.8385	0.383	2	116.2054	1.337	62	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[3,5]N[4,5]H)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[3,5]N[4,5]H)(OC)(O)	114.2990	0.000	1	114.2990	0.000	1	116.2054	1.337	62	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[3,5]N[5]H)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[3,5]N[5]H)(OC)(O)	117.7900	0.000	1	117.7900	0.000	1	116.2054	1.337	62	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5,6]C[5]H)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5,6]C[5]H)(OC)(O)	116.9570	0.000	1	116.9570	0.000	1	116.2054	1.337	62	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5,6]C[5]O)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5,6]C[5]O)(OC)(O)	114.1860	0.000	1	114.1860	0.000	1	116.2054	1.337	62	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5,6]O[5]C)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5,6]O[5]C)(OC)(O)	115.1120	0.000	1	115.1120	0.000	1	116.2054	1.337	62	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5,6a]C[5]C)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5,6a]C[5]C)(OC)(O)	116.4090	0.000	1	116.4090	0.000	1	116.2054	1.337	62	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5]2C)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5]2C)(OC)(O)	116.1098	0.839	11	116.1098	0.704	11	116.2054	1.337	62	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	115.7949	1.573	8	115.7949	2.474	8	116.2054	1.337	62	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5]2H)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5]2H)(OC)(O)	116.2516	1.343	12	116.2516	1.803	12	116.2054	1.337	62	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5]N[5]C)(OC)(O)	116.9050	0.342	4	116.9050	0.117	4	116.2054	1.337	62	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5]N[5]H)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]C[5]N[5]H)(OC)(O)	116.1970	1.126	14	116.1970	1.268	14	116.2054	1.337	62	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]N[4,5]C[5]H)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]N[4,5]C[5]H)(OC)(O)	116.4590	0.199	2	116.4590	0.040	2	116.2054	1.337	62	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]N[5,6]C[5]H)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[5]N[5,6]C[5]H)(OC)(O)	117.9550	0.000	1	117.9550	0.000	1	116.2054	1.337	62	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]N[6a])(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	O(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]N[6a])(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	115.6700	0.000	1	115.6700	0.000	1	116.2054	1.337	62	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6,6]-4:O-2:O-1:	O(CC[6a]HH)(CC[6,6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	O(CC[6a]HH)(CC[6,6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6,6]C[6,6]C[6]2)(OC)(O)	115.7813	0.441	3	115.7813	0.194	3	115.7813	0.194	3	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[5,6]C[6]H)(OC)(O)	115.7390	0.000	1	115.7390	0.000	1	116.8165	1.412	20	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[5a,6]N[6]C)(OC)(O)	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[5a,6]N[6]C)(OC)(O)	116.0810	0.000	1	116.0810	0.000	1	116.8165	1.412	20	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[6,6]C[6]C)(OC)(O)	118.2840	0.000	1	118.2840	0.000	1	116.8165	1.412	20	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[6]2C)(OC)(O)	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[6]2C)(OC)(O)	116.4102	0.731	4	116.4102	0.534	4	116.8165	1.412	20	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[6]2H)(OC)(O)	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[6]2H)(OC)(O)	116.9840	1.079	9	116.9840	1.165	9	116.8165	1.412	20	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[6]N[6]C)(OC)(O)	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[6]N[6]C)(OC)(O)	117.6020	0.000	1	117.6020	0.000	1	116.8165	1.412	20	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[6]O[6]H)(OC)(O)	O(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(OC)(H)2	C(C[6]C[6]O[6]H)(OC)(O)	116.7087	2.290	3	116.7087	5.244	3	116.8165	1.412	20	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	N-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CHHN)(CCO)	C(NC[5a]C[6a])(OC)(H)2	C(CH3)(OC)(O)	O(CHHN)(CCO)	C(NC[5a]C[6a])(OC)(H)2	C(CH3)(OC)(O)	115.0150	0.000	1	115.0150	0.000	1	115.0150	0.000	1	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	N[5]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CN[5]HH)(CCO)	C(N[5]C[5,6a]N[5])(OC)(H)2	C(CC3)(OC)(O)	O(CN[5]HH)(CCO)	C(N[5]C[5,6a]N[5])(OC)(H)2	C(CC3)(OC)(O)	117.4980	0.000	1	117.4980	0.000	1	117.4980	0.000	1	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	N[5a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CN[5a]HH)(CCO)	C(N[5a]C[5a]N[5a])(OC)(H)2	C(CC3)(OC)(O)	O(CN[5a]HH)(CCO)	C(N[5a]C[5a]N[5a])(OC)(H)2	C(CC3)(OC)(O)	117.6605	0.801	2	117.6605	0.642	2	116.6870	3.164	3	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	N[5a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CN[5a]HH)(CCO)	C(N[5a]C[5a]N[5a])(OC)(H)2	C(CHHO)(OC)(O)	O(CN[5a]HH)(CCO)	C(N[5a]C[5a]N[5a])(OC)(H)2	C(CHHO)(OC)(O)	114.7400	0.000	1	114.7400	0.000	1	116.6870	3.164	3	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:1:	C-4:C-3:	N[6a]-3:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CN[6a]HH)(CCO)	C(N[6a]C[6a,6a]C[6a])(OC)(H)2	C(CC3)(OC)(O)	O(CN[6a]HH)(CCO)	C(N[6a]C[6a,6a]C[6a])(OC)(H)2	C(CC3)(OC)(O)	116.9460	0.000	1	116.9460	0.000	1	116.9460	0.000	1	116.3158	3.756	358	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:2:	C-4:C-3:	C-3:O-2:H-1:H-1:	C-4:O-2:O-2:	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CH3)(OTi)(OC)	O(CCHH)(CCO)	C(CCH)(OC)(H)2	C(CH3)(OTi)(OC)	116.1060	0.000	1	116.1060	0.000	1	116.1060	0.000	1	115.9763	0.029	3	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:2:	C-4:C-3:	C[6]-3:O-2:H-1:H-1:	C[5]-4:O-2:O-2:	O(CC[6]HH)(CC[5]O)	C(C[6]C[6]N[6])(OC)(H)2	C(C[5]C[5]2Fe)(OFe)(OC)	O(CC[6]HH)(CC[5]O)	C(C[6]C[6]N[6])(OC)(H)2	C(C[5]C[5]2Fe)(OFe)(OC)	115.7830	0.000	1	115.7830	0.000	1	115.7830	0.000	1	115.9763	0.029	3	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:2:2:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:N-2:O-2:	O(CC[6a]HH)(CCN)	C(C[6a]C[6a]2)(OC)(H)2	C(CCl3)(NH)(OC)	O(CC[6a]HH)(CCN)	C(C[6a]C[6a]2)(OC)(H)2	C(CCl3)(NH)(OC)	116.0400	0.000	1	116.0400	0.000	1	116.0400	0.000	1	115.9763	0.029	3	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:1:1:	4:3:2:	C-4:C-3:	C[6a]-3:O-2:H-1:H-1:	C-4:C-3:O-2:	O(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6a]HO)(CHH)(OC)	O(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(OC)(H)2	C(CC[6a]HO)(CHH)(OC)	117.0655	0.357	4	117.0655	0.128	4	117.0655	0.128	4	117.0655	0.128	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:2:1:	2:2:1:	C-4:C-3:	C[6a]-3:C-2:O-2:H-1:	N-2:O-2:O-1:	O(CC[6a]CH)(CNO)	C(C[6a]C[6a]2)(CC)(OC)(H)	C(NC)(OC)(O)	O(CC[6a]CH)(CNO)	C(C[6a]C[6a]2)(CC)(OC)(H)	C(NC)(OC)(O)	116.4400	0.000	1	116.4400	0.000	1	116.4400	0.000	1	116.4400	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-2:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CC)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CC)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.0215	0.900	2	116.0215	0.810	2	116.0215	0.810	2	123.7695	38.122	6	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:O-2:O-2:H-1:	C-3:O-2:H-1:	O(CC[6a]HO)(CCH)	C(C[6a]C[6a]2)(OC)2(H)	C(CCH)(OC)(H)	O(CC[6a]HO)(CCH)	C(C[6a]C[6a]2)(OC)2(H)	C(CCH)(OC)(H)	127.6435	1.798	4	127.6435	3.234	4	127.6435	3.234	4	123.7695	38.122	6	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:2:1:	3:3:2:	C-4:C-3:	C[6a]-3:O-2:O-2:H-1:	C-3:C-3:O-2:	O(CC[6a]HO)(CCC)	C(C[6a]C[6a]2)(OC)2(H)	C(CCH)(COO)(OC)	O(CC[6a]HO)(CCC)	C(C[6a]C[6a]2)(OC)2(H)	C(CCH)(COO)(OC)	116.8070	0.000	1	116.8070	0.000	1	116.8070	0.000	1	116.8070	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-2:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CN)(OC)(H)	C(CC[6a]CH)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CN)(OC)(H)	C(CC[6a]CH)(OC)(O)	115.2990	0.000	1	115.2990	0.000	1	115.2990	0.000	1	116.1881	2.205	14	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-2:O-2:H-1:	C[3]-4:O-2:O-1:	O(CC[6a]CH)(CC[3]O)	C(C[6a]C[6a]2)(CN)(OC)(H)	C(C[3]C[3]2H)(OC)(O)	O(CC[6a]CH)(CC[3]O)	C(C[6a]C[6a]2)(CN)(OC)(H)	C(C[3]C[3]2H)(OC)(O)	114.8190	0.977	5	114.8190	0.955	5	114.8190	0.955	5	116.1881	2.205	14	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:2:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:O-2:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]HO)(CCO)	C(C[6a]C[6a]2)(OC)2(H)	C(CH3)(OC)(O)	O(CC[6a]HO)(CCO)	C(C[6a]C[6a]2)(OC)2(H)	C(CH3)(OC)(O)	117.1549	1.014	8	117.1549	1.028	8	117.1549	1.028	8	116.1881	2.205	14	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	2:2:1:	C-4:C-3:	C[6]-3:C-3:O-2:H-1:	O-2:O-2:O-1:	O(CC[6]CH)(COO)	C(C[6]C[6]2)(CC[6]O)(OC)(H)	C(OC)2(O)	O(CC[6]CH)(COO)	C(C[6]C[6]2)(CC[6]O)(OC)(H)	C(OC)2(O)	113.3220	0.000	1	113.3220	0.000	1	113.3220	0.000	1	114.1420	1.345	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	2:2:1:	C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	O-2:O-2:O-1:	O(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(OC)2(O)	O(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(OC)2(O)	114.9620	0.000	1	114.9620	0.000	1	114.9620	0.000	1	114.1420	1.345	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[5a]-3:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5a]CH)(CC[6a]O)	C(C[5a]C[5a]O[5a])(CNO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5a]CH)(CC[6a]O)	C(C[5a]C[5a]O[5a])(CNO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.0285	1.554	4	116.0285	2.413	4	116.0285	2.413	4	116.3151	1.683	35	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C[5a]-3:O-2:O-1:	O(CC[6a]CH)(CC[5a]O)	C(C[6a]C[6a]2)(COO)(OC)(H)	C(C[5a]C[5a]S[5a])(OC)(O)	O(CC[6a]CH)(CC[5a]O)	C(C[6a]C[6a]2)(COO)(OC)(H)	C(C[5a]C[5a]S[5a])(OC)(O)	114.4470	0.000	1	114.4470	0.000	1	114.4470	0.000	1	116.3151	1.683	35	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.3817	0.296	3	117.3817	0.088	3	117.2774	0.553	5	116.3151	1.683	35	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.1100	0.000	1	118.1100	0.000	1	117.2774	0.553	5	116.3151	1.683	35	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.1320	0.000	1	116.1320	0.000	1	117.2774	0.553	5	116.3151	1.683	35	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	N-3:O-2:O-1:	O(CC[6a]CH)(CNO)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(NCH)(OC)(O)	O(CC[6a]CH)(CNO)	C(C[6a]C[6a]2)(CCH)(OC)(H)	C(NCH)(OC)(O)	117.1463	0.927	3	117.1463	0.859	3	116.8594	0.976	5	116.3151	1.683	35	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	N-3:O-2:O-1:	O(CC[6a]CH)(CNO)	C(C[6a]C[6a]N[6a])(CC[6a]C)(OC)(H)	C(NCH)(OC)(O)	O(CC[6a]CH)(CNO)	C(C[6a]C[6a]N[6a])(CC[6a]C)(OC)(H)	C(NCH)(OC)(O)	116.4290	1.253	2	116.4290	1.570	2	116.8594	0.976	5	116.3151	1.683	35	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:O-2:H-1:	C-3:O-2:H-1:	O(CC[6a]2H)(CCH)	C(C[6a]C[6a]2)2(OC)(H)	C(CHP)(OC)(H)	O(CC[6a]2H)(CCH)	C(C[6a]C[6a]2)2(OC)(H)	C(CHP)(OC)(H)	117.4100	0.000	1	117.4100	0.000	1	117.4100	0.000	1	116.3151	1.683	35	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:O-2:H-1:	C-3:O-2:O-1:	O(CC[6a]2H)(CCO)	C(C[6a]C[6a]2)2(OC)(H)	C(CCC)(OC)(O)	O(CC[6a]2H)(CCO)	C(C[6a]C[6a]2)2(OC)(H)	C(CCC)(OC)(O)	117.8350	0.000	1	117.8350	0.000	1	116.9227	1.302	3	116.3151	1.683	35	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:O-2:H-1:	C-3:O-2:O-1:	O(CC[6a]2H)(CCO)	C(C[6a]C[6a]2)2(OC)(H)	C(CCH)(OC)(O)	O(CC[6a]2H)(CCO)	C(C[6a]C[6a]2)2(OC)(H)	C(CCH)(OC)(O)	117.2900	0.000	1	117.2900	0.000	1	116.9227	1.302	3	116.3151	1.683	35	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:O-2:H-1:	C-3:O-2:O-1:	O(CC[6a]2H)(CCO)	C(C[6a]C[6a]2)2(OC)(H)	C(CN[4]C)(OC)(O)	O(CC[6a]2H)(CCO)	C(C[6a]C[6a]2)2(OC)(H)	C(CN[4]C)(OC)(O)	115.6430	0.000	1	115.6430	0.000	1	116.9227	1.302	3	116.3151	1.683	35	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:O-2:H-1:	C[5]-3:O-2:O-1:	O(CC[6a]2H)(CC[5]O)	C(C[6a]C[6a]2)2(OC)(H)	C(C[5]C[5]O[5])(OC)(O)	O(CC[6a]2H)(CC[5]O)	C(C[6a]C[6a]2)2(OC)(H)	C(C[5]C[5]O[5])(OC)(O)	115.4660	0.000	1	115.4660	0.000	1	115.4660	0.000	1	116.3151	1.683	35	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:O-2:H-1:	C[6]-3:O-2:O-1:	O(CC[6a]2H)(CC[6]O)	C(C[6a]C[6a]2)2(OC)(H)	C(C[6]C[6]2)(OC)(O)	O(CC[6a]2H)(CC[6]O)	C(C[6a]C[6a]2)2(OC)(H)	C(C[6]C[6]2)(OC)(O)	115.1680	0.000	1	115.1680	0.000	1	115.1680	0.000	1	116.3151	1.683	35	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]2H)(CC[6a]O)	C(C[6a]C[6a]2)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]2H)(CC[6a]O)	C(C[6a]C[6a]2)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.0803	1.309	13	116.0803	1.715	13	116.0803	1.715	13	116.3151	1.683	35	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:N-3:O-2:H-1:	C-3:O-2:H-1:	O(CC[6a]HN)(CCH)	C(C[6a]C[6a]2)(NCH)(OC)(H)	C(CCH)(OC)(H)	O(CC[6a]HN)(CCH)	C(C[6a]C[6a]2)(NCH)(OC)(H)	C(CCH)(OC)(H)	113.9260	0.000	1	113.9260	0.000	1	113.9260	0.000	1	116.3151	1.683	35	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	3:3:2:	C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C-3:C-3:O-2:	O(CC[6a]CH)(CCC)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CCH)(COO)(OC)	O(CC[6a]CH)(CCC)	C(C[6a]C[6a]2)(CCC)(OC)(H)	C(CCH)(COO)(OC)	119.4800	0.000	1	119.4800	0.000	1	119.4800	0.000	1	119.4800	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[5a]-3:C[6a]-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[5a]C[6a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OC)(H)	C(CH3)(OC)(O)	O(CC[5a]C[6a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OC)(H)	C(CH3)(OC)(O)	117.5625	0.353	2	117.5625	0.125	2	117.4110	0.131	3	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[5a]-3:C[6a]-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[5a]C[6a]H)(CCO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OC)(H)	C(CH3)(OC)(O)	O(CC[5a]C[6a]H)(CCO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OC)(H)	C(CH3)(OC)(O)	117.1080	0.000	1	117.1080	0.000	1	117.4110	0.131	3	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6]2)(CC[6]O)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6]2)(CC[6]O)(OC)(H)	C(CH3)(OC)(O)	115.4715	0.810	2	115.4715	0.656	2	115.4715	0.656	2	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCO)(OC)(H)	C(CH3)(OC)(O)	117.4060	0.000	1	117.4060	0.000	1	115.8838	0.890	14	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CC[6]H)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CC[6]H)(OC)(H)	C(CH3)(OC)(O)	117.0460	0.000	1	117.0460	0.000	1	115.8838	0.890	14	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(CCHH)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(CCHH)(OC)(O)	114.5455	0.064	2	114.5455	0.004	2	115.8838	0.890	14	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(CH3)(OC)(O)	115.4965	1.020	2	115.4965	1.041	2	115.8838	0.890	14	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CC[6a]HO)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CC[6a]HO)(OC)(O)	114.7900	0.000	1	114.7900	0.000	1	115.8838	0.890	14	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(COO)(OC)(H)	C(CH3)(OC)(O)	116.1496	0.462	7	116.1496	0.213	7	115.8838	0.890	14	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C[3x6]-4:O-2:O-1:	O(CC[6a]CH)(CC[3x6]O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(C[3x6]C[6,6]3)(OC)(O)	O(CC[6a]CH)(CC[3x6]O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(C[3x6]C[6,6]3)(OC)(O)	113.9010	0.000	1	113.9010	0.000	1	113.9010	0.000	1	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-3:O-2:H-1:	C[6]-4:O-2:O-1:	O(CC[6a]CH)(CC[6]O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(C[6]C[6]2C)(OC)(O)	O(CC[6a]CH)(CC[6]O)	C(C[6a]C[6a]2)(CNO)(OC)(H)	C(C[6]C[6]2C)(OC)(O)	116.1050	0.000	1	116.1050	0.000	1	116.1050	0.000	1	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C[5]-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]C[5]H)(CCO)	C(C[6a]C[6a]2)(C[5]C[5]2)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]C[5]H)(CCO)	C(C[6a]C[6a]2)(C[5]C[5]2)(OC)(H)	C(CH3)(OC)(O)	116.8720	0.000	1	116.8720	0.000	1	116.8720	0.000	1	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]2H)(CCO)	C(C[6a]C[6a,6a]C[6a])2(OC)(H)	C(CSiCH)(OC)(O)	O(CC[6a]2H)(CCO)	C(C[6a]C[6a,6a]C[6a])2(OC)(H)	C(CSiCH)(OC)(O)	116.4537	0.539	3	116.4537	0.291	3	116.8942	0.459	6	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]2H)(CCO)	C(C[6a]C[6a]2)2(OC)(H)	C(CCCS)(OC)(O)	O(CC[6a]2H)(CCO)	C(C[6a]C[6a]2)2(OC)(H)	C(CCCS)(OC)(O)	117.3590	0.000	1	117.3590	0.000	1	116.8942	0.459	6	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]2H)(CCO)	C(C[6a]C[6a]2)2(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]2H)(CCO)	C(C[6a]C[6a]2)2(OC)(H)	C(CH3)(OC)(O)	117.3225	0.739	2	117.3225	0.546	2	116.8942	0.459	6	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:O-2:H-1:	C[4]-4:O-2:O-1:	O(CC[6a]2H)(CC[4]O)	C(C[6a]C[6a]2)2(OC)(H)	C(C[4]C[4]2C)(OC)(O)	O(CC[6a]2H)(CC[4]O)	C(C[6a]C[6a]2)2(OC)(H)	C(C[4]C[4]2C)(OC)(O)	117.8590	0.000	1	117.8590	0.000	1	117.8590	0.000	1	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]2H)(CC[5]O)	C(C[6a]C[6a]2)2(OC)(H)	C(C[5]C[4,5]C[5]H)(OC)(O)	O(CC[6a]2H)(CC[5]O)	C(C[6a]C[6a]2)2(OC)(H)	C(C[5]C[4,5]C[5]H)(OC)(O)	116.5710	0.000	1	116.5710	0.000	1	116.6072	0.179	11	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]2H)(CC[5]O)	C(C[6a]C[6a]2)2(OC)(H)	C(C[5]C[5,5]C[5]C)(OC)(O)	O(CC[6a]2H)(CC[5]O)	C(C[6a]C[6a]2)2(OC)(H)	C(C[5]C[5,5]C[5]C)(OC)(O)	115.9850	0.508	2	115.9850	0.258	2	116.6072	0.179	11	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]2H)(CC[5]O)	C(C[6a]C[6a]2)2(OC)(H)	C(C[5]N[4,5]C[5]H)(OC)(O)	O(CC[6a]2H)(CC[5]O)	C(C[6a]C[6a]2)2(OC)(H)	C(C[5]N[4,5]C[5]H)(OC)(O)	116.7673	0.280	8	116.7673	0.078	8	116.6072	0.179	11	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:O-2:H-1:	C[6]-4:O-2:O-1:	O(CC[6a]2H)(CC[6]O)	C(C[6a]C[6a]2)2(OC)(H)	C(C[6]N[4,6]C[6]H)(OC)(O)	O(CC[6a]2H)(CC[6]O)	C(C[6a]C[6a]2)2(OC)(H)	C(C[6]N[4,6]C[6]H)(OC)(O)	116.8733	1.698	3	116.8733	2.883	3	116.8733	2.883	3	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	N[5]-3:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CN[5]CH)(CCO)	C(N[5]C[5]2)(CC[6a]O)(OC)(H)	C(CH3)(OC)(O)	O(CN[5]CH)(CCO)	C(N[5]C[5]2)(CC[6a]O)(OC)(H)	C(CH3)(OC)(O)	117.7400	0.000	1	117.7400	0.000	1	117.7400	0.000	1	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:1:	C-4:C-3:	N[5a]-3:C[6a]-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]N[5a]H)(CCO)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]N[5a]H)(CCO)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OC)(H)	C(CH3)(OC)(O)	117.1100	0.000	1	117.1100	0.000	1	117.1100	0.000	1	116.4400	1.008	45	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:2:2:	C-4:C-3:	C-3:C-3:O-2:H-1:	C-4:N-2:O-2:	O(CCCH)(CCN)	C(COO)2(OC)(H)	C(CH3)(NS)(OC)	O(CCCH)(CCN)	C(COO)2(OC)(H)	C(CH3)(NS)(OC)	117.1410	0.000	1	117.1410	0.000	1	117.1410	0.000	1	117.1410	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:2:1:	4:3:2:	C-4:C-3:	C[6a]-3:C[6a]-3:O-2:H-1:	C-4:C-3:O-2:	O(CC[6a]2H)(CCC)	C(C[6a]C[6a]2)2(OC)(H)	C(CH3)(CHP)(OC)	O(CC[6a]2H)(CCC)	C(C[6a]C[6a]2)2(OC)(H)	C(CH3)(CHP)(OC)	120.4590	0.000	1	120.4590	0.000	1	120.4590	0.000	1	120.4590	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:3:2:	3:2:1:	C-4:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:	O(CC[5a]2C[6a])(CC[6a]O)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(OC)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5a]2C[6a])(CC[6a]O)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(OC)	C(C[6a]C[6a]2)(OC)(O)	119.3687	0.317	3	119.3687	0.101	3	119.3687	0.101	3	119.3019	0.407	7	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:3:2:	3:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	C-3:O-2:O-1:	O(CC[6a]3)(CCO)	C(C[6a]C[6a]2)3(OC)	C(CCC)(OC)(O)	O(CC[6a]3)(CCO)	C(C[6a]C[6a]2)3(OC)	C(CCC)(OC)(O)	118.8373	0.281	3	118.8373	0.079	3	118.8373	0.079	3	119.3019	0.407	7	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:3:3:2:	3:2:1:	C-4:C-3:	C[6a]-3:C[6a]-3:C[6a]-3:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]3)(CC[6a]O)	C(C[6a]C[6a]2)3(OC)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]3)(CC[6a]O)	C(C[6a]C[6a]2)3(OC)	C(C[6a]C[6a]2)(OC)(O)	120.4950	0.000	1	120.4950	0.000	1	120.4950	0.000	1	119.3019	0.407	7	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	2:1:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	O-2:H-1:O-1:	O(CC[6a]CH)(CHO)	C(C[6a]C[6a]2)(CClCH)(OC)(H)	C(OC)(H)(O)	O(CC[6a]CH)(CHO)	C(C[6a]C[6a]2)(CClCH)(OC)(H)	C(OC)(H)(O)	116.9660	0.000	1	116.9660	0.000	1	116.9660	0.000	1	116.9660	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	2:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	N-2:O-2:O-1:	O(CC[6a]CH)(CNO)	C(C[6a]C[6a]2)(CCl3)(OC)(H)	C(NS)(OC)(O)	O(CC[6a]CH)(CNO)	C(C[6a]C[6a]2)(CCl3)(OC)(H)	C(NS)(OC)(O)	114.6760	0.000	1	114.6760	0.000	1	114.6760	0.000	1	116.9533	3.361	9	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	2:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	O-2:O-2:O-1:	O(CC[6a]CH)(COO)	C(C[6a]C[6a,6a]N[6a])(CC3)(OC)(H)	C(OC[6])(OC)(O)	O(CC[6a]CH)(COO)	C(C[6a]C[6a,6a]N[6a])(CC3)(OC)(H)	C(OC[6])(OC)(O)	114.5720	0.000	1	114.5720	0.000	1	117.3988	4.086	6	116.9533	3.361	9	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	2:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	O-2:O-2:O-1:	O(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(OC)2(O)	O(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(OC)2(O)	116.3640	0.000	1	116.3640	0.000	1	117.3988	4.086	6	116.9533	3.361	9	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	2:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	O-2:O-2:O-1:	O(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(OC[6])(OC)(O)	O(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(OC[6])(OC)(O)	117.3230	0.000	1	117.3230	0.000	1	117.3988	4.086	6	116.9533	3.361	9	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	2:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	O-2:O-2:O-1:	O(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(CC[6]CH)(OC)(H)	C(OC)2(O)	O(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(CC[6]CH)(OC)(H)	C(OC)2(O)	116.7450	0.000	1	116.7450	0.000	1	117.3988	4.086	6	116.9533	3.361	9	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	2:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	O-2:O-2:O-1:	O(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(CF3)(OC)(H)	C(OC)2(O)	O(CC[6a]CH)(COO)	C(C[6a]C[6a]2)(CF3)(OC)(H)	C(OC)2(O)	119.6945	0.630	2	119.6945	0.397	2	117.3988	4.086	6	116.9533	3.361	9	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	2:2:1:	C-4:C-3:	N[5a]-3:C-4:O-2:H-1:	O-2:O-2:O-1:	O(CN[5a]CH)(COO)	C(N[5a]C[5a]N[5a])(CH3)(OC)(H)	C(OC)2(O)	O(CN[5a]CH)(COO)	C(N[5a]C[5a]N[5a])(CH3)(OC)(H)	C(OC)2(O)	116.7650	0.000	1	116.7650	0.000	1	116.7555	0.000	2	116.9533	3.361	9	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	2:2:1:	C-4:C-3:	N[5a]-3:C-4:O-2:H-1:	O-2:O-2:O-1:	O(CN[5a]CH)(COO)	C(N[5a]N[5a]2)(CH3)(OC)(H)	C(OC)2(O)	O(CN[5a]CH)(COO)	C(N[5a]N[5a]2)(CH3)(OC)(H)	C(OC)2(O)	116.7460	0.000	1	116.7460	0.000	1	116.7555	0.000	2	116.9533	3.361	9	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C-3:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CC[6a]O)(CH3)(OC)(H)	C(CC[6a]O)(OC)(O)	O(CCCH)(CCO)	C(CC[6a]O)(CH3)(OC)(H)	C(CC[6a]O)(OC)(O)	115.4390	0.000	1	115.4390	0.000	1	115.4390	0.000	1	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[4]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[4]CH)(CC[6a]O)	C(C[4]C[4,5,6]C[4])(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[4]CH)(CC[6a]O)	C(C[4]C[4,5,6]C[4])(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.8530	0.000	1	117.8530	0.000	1	117.8530	0.000	1	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[5a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5a]CH)(CC[6a]O)	C(C[5a]C[5a]O[5a])(CC[5a]N[6]H)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5a]CH)(CC[6a]O)	C(C[5a]C[5a]O[5a])(CC[5a]N[6]H)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.9100	0.000	1	117.9100	0.000	1	117.9100	0.000	1	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]2)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]2)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.4710	0.000	1	116.4710	0.000	1	116.4710	0.000	1	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:F-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CF)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]HH)(OC)(F)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CF)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]HH)(OC)(F)	C(C[6a]C[6a]2)(OC)(O)	117.4660	0.000	1	117.4660	0.000	1	117.4660	0.000	1	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-3:O-2:H-1:	O(CC[6a]CH)(CCH)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CCH)(OC)(H)	O(CC[6a]CH)(CCH)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CCH)(OC)(H)	118.9340	0.000	1	118.9340	0.000	1	118.9340	0.000	1	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CCH)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CCH)(OC)(O)	119.5375	3.656	2	119.5375	13.370	2	120.0143	4.888	7	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHI)(OC)(H)	C(CCH)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHI)(OC)(H)	C(CCH)(OC)(O)	118.4560	0.000	1	118.4560	0.000	1	120.0143	4.888	7	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CCH)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CCH)(OC)(O)	118.4180	0.000	1	118.4180	0.000	1	120.0143	4.888	7	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(CCC)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(CCC)(OC)(O)	119.6570	0.000	1	119.6570	0.000	1	120.0143	4.888	7	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CHHO)(OC)(H)	C(CCH)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CHHO)(OC)(H)	C(CCH)(OC)(O)	122.2470	0.653	2	122.2470	0.427	2	120.0143	4.888	7	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.9780	0.000	1	118.9780	0.000	1	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.0190	0.759	3	117.0190	0.575	3	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CBrCH)(OC)(H)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	116.3010	0.000	1	116.3010	0.000	1	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.4755	0.309	2	118.4755	0.095	2	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCCO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCCO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.5483	0.364	3	117.5483	0.132	3	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.4680	3.221	5	117.4680	10.374	5	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCHI)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCHI)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.6353	0.641	6	118.6353	0.411	6	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.6140	0.000	1	117.6140	0.000	1	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.9320	0.000	1	117.9320	0.000	1	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.1812	1.702	5	116.1812	2.897	5	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCl2C)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCl2C)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.1905	0.428	2	116.1905	0.183	2	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCl2N)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CCl2N)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	115.5680	0.607	2	115.5680	0.368	2	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CClCF)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CClCF)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.1060	0.000	1	117.1060	0.000	1	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CClCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CClCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.1440	0.000	1	116.1440	0.000	1	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.2060	0.000	1	117.2060	0.000	1	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CHHN)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CHHN)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.8700	0.976	2	117.8700	0.952	2	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.9643	0.383	6	117.9643	0.147	6	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CN[6]HH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CN[6]HH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.4280	0.614	2	118.4280	0.377	2	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]O[6a])(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]O[6a])(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.6850	0.553	2	116.6850	0.306	2	117.4311	2.170	47	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CC[6a]CH)(CNO)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(NC[6a]H)(OC)(O)	O(CC[6a]CH)(CNO)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(NC[6a]H)(OC)(O)	115.5050	0.000	1	115.5050	0.000	1	115.5050	0.000	1	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	N[5]-3:O-2:O-1:	O(CC[6a]CH)(CN[5]O)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(N[5]C[5]2)(OC)(O)	O(CC[6a]CH)(CN[5]O)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(N[5]C[5]2)(OC)(O)	115.4000	0.000	1	115.4000	0.000	1	115.4000	0.000	1	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C[5]-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.2645	1.059	2	117.2645	1.121	2	116.8117	1.175	3	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C[5]-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(C[5]S[5]2F)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]C[5]H)(CC[6a]O)	C(C[6a]C[6a]2)(C[5]S[5]2F)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	115.9060	0.000	1	115.9060	0.000	1	116.8117	1.175	3	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C[5]-4:O-2:H-1:	N-3:O-2:O-1:	O(CC[6a]C[5]H)(CNO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	C(NC[6a]H)(OC)(O)	O(CC[6a]C[5]H)(CNO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	C(NC[6a]H)(OC)(O)	116.0190	0.523	2	116.0190	0.274	2	116.6372	0.626	4	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C[5]-4:O-2:H-1:	N-3:O-2:O-1:	O(CC[6a]C[5]H)(CNO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OC)(H)	C(NC[6a]H)(OC)(O)	O(CC[6a]C[5]H)(CNO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OC)(H)	C(NC[6a]H)(OC)(O)	117.2555	0.276	2	117.2555	0.076	2	116.6372	0.626	4	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:C[6]-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]C[6]H)(CC[6a]O)	C(C[6a]C[6a]2)(C[6]C[6]2H)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.2055	0.729	2	116.2055	0.531	2	116.2055	0.531	2	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:P-4:O-2:H-1:	C[5a]-3:O-2:O-1:	O(CC[6a]HP)(CC[5a]O)	C(C[6a]C[6a]2)(PO3)(OC)(H)	C(C[5a]C[5a]2)(OC)(O)	O(CC[6a]HP)(CC[5a]O)	C(C[6a]C[6a]2)(PO3)(OC)(H)	C(C[5a]C[5a]2)(OC)(O)	115.5400	0.000	1	115.5400	0.000	1	115.5400	0.000	1	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:P-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]HP)(CC[6a]O)	C(C[6a]C[6a]2)(PO3)(OC)(H)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	O(CC[6a]HP)(CC[6a]O)	C(C[6a]C[6a]2)(PO3)(OC)(H)	C(C[6a]C[6a,6a]C[6a])(OC)(O)	115.8760	0.000	1	115.8760	0.000	1	116.3925	0.534	2	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:2:1:	C-4:C-3:	C[6a]-3:P-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]HP)(CC[6a]O)	C(C[6a]C[6a]2)(PO3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]HP)(CC[6a]O)	C(C[6a]C[6a]2)(PO3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.9090	0.000	1	116.9090	0.000	1	116.3925	0.534	2	117.4603	2.861	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:3:2:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]CH)(CC[6a]C)	C(C[6a]C[6a]2)(CHHN)(OC)(H)	C(C[6a]C[6a]2)(CCH)(OC)	O(CC[6a]CH)(CC[6a]C)	C(C[6a]C[6a]2)(CHHN)(OC)(H)	C(C[6a]C[6a]2)(CCH)(OC)	118.3850	0.000	1	118.3850	0.000	1	118.1915	0.075	2	118.1915	0.075	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	3:3:2:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6a]-3:C-3:O-2:	O(CC[6a]CH)(CC[6a]C)	C(C[6a]C[6a]2)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(CCH)(OC)	O(CC[6a]CH)(CC[6a]C)	C(C[6a]C[6a]2)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(CCH)(OC)	117.9980	0.000	1	117.9980	0.000	1	118.1915	0.075	2	118.1915	0.075	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5,6]O)(CCCH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[5,6]O)(CCCH)(OC)(H)	C(CH3)(OC)(O)	116.1260	0.205	2	116.1260	0.042	2	117.0547	2.843	10	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5,6]O)(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[5,6]O)(CCHH)(OC)(H)	C(CH3)(OC)(O)	116.9215	1.677	2	116.9215	2.811	2	117.0547	2.843	10	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5]H)(CHHO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[5]H)(CHHO)(OC)(H)	C(CH3)(OC)(O)	118.1110	0.000	1	118.1110	0.000	1	117.0547	2.843	10	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6]O)(CH3)(OC)(H)	C(CC[6]HH)(OC)(O)	O(CCCH)(CCO)	C(CC[6]O)(CH3)(OC)(H)	C(CC[6]HH)(OC)(O)	119.7860	0.000	1	119.7860	0.000	1	117.0547	2.843	10	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CClN)(CH3)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CClN)(CH3)(OC)(H)	C(CH3)(OC)(O)	116.9410	0.000	1	116.9410	0.000	1	117.0547	2.843	10	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CN[5]O)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CN[5]O)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	115.3770	0.000	1	115.3770	0.000	1	117.0547	2.843	10	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CN[5]O)(CCHN)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CN[5]O)(CCHN)(OC)(H)	C(CH3)(OC)(O)	119.3050	0.000	1	119.3050	0.000	1	117.0547	2.843	10	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CN[5]O)(CH3)(OC)(H)	C(CCCH)(OC)(O)	O(CCCH)(CCO)	C(CN[5]O)(CH3)(OC)(H)	C(CCCH)(OC)(O)	114.9320	0.000	1	114.9320	0.000	1	117.0547	2.843	10	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[5]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]2)(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]2)(CCHH)(OC)(H)	C(CH3)(OC)(O)	115.8370	0.658	2	115.8370	0.432	2	115.6850	0.286	3	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[5]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]2)(CC[6]HH)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]2)(CC[6]HH)(OC)(H)	C(CH3)(OC)(O)	115.3810	0.000	1	115.3810	0.000	1	115.6850	0.286	3	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[5a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5a]CH)(CCO)	C(C[5a]C[5a]O[5a])(CCCH)(OC)(H)	C(CH3)(OC)(O)	O(CC[5a]CH)(CCO)	C(C[5a]C[5a]O[5a])(CCCH)(OC)(H)	C(CH3)(OC)(O)	116.1830	0.000	1	116.1830	0.000	1	116.1830	0.000	1	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[5a]-3:P-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5a]HP)(CCO)	C(C[5a]C[5a]O[5a])(PO3)(OC)(H)	C(CHHO)(OC)(O)	O(CC[5a]HP)(CCO)	C(C[5a]C[5a]O[5a])(PO3)(OC)(H)	C(CHHO)(OC)(O)	116.9620	0.000	1	116.9620	0.000	1	116.9620	0.000	1	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6]2)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6]2)(CCHO)(OC)(H)	C(CH3)(OC)(O)	117.6760	0.000	1	117.6760	0.000	1	117.0049	1.566	7	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6]2)(CC[6]HH)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6]2)(CC[6]HH)(OC)(H)	C(CH3)(OC)(O)	117.3670	0.000	1	117.3670	0.000	1	117.0049	1.566	7	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6]2)(CC[6]HO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6]2)(CC[6]HO)(OC)(H)	C(CH3)(OC)(O)	117.6763	1.180	3	117.6763	1.393	3	117.0049	1.566	7	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6]N[6])(CH3)(OC)(H)	C(CC3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6]N[6])(CH3)(OC)(H)	C(CC3)(OC)(O)	115.4810	0.177	2	115.4810	0.031	2	117.0049	1.566	7	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CBr2C)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CBr2C)(OC)(H)	C(CH3)(OC)(O)	116.4490	0.000	1	116.4490	0.000	1	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CC3)(OC)(H)	C(CH3)(OC)(O)	116.1620	0.071	2	116.1620	0.005	2	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCCH)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCCH)(OC)(O)	117.6360	1.636	2	117.6360	2.677	2	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCHH)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCHH)(OC)(O)	121.5570	0.000	1	121.5570	0.000	1	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCHN)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCHN)(OC)(O)	117.0570	0.000	1	117.0570	0.000	1	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCHO)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CCHO)(OC)(O)	122.7360	0.000	1	122.7360	0.000	1	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]CH)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]CH)(OC)(O)	116.7780	0.000	1	116.7780	0.000	1	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CC[6a]HO)(OC)(O)	118.9980	0.000	1	118.9980	0.000	1	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCCH)(OC)(H)	C(CH3)(OC)(O)	117.7067	1.602	4	117.7067	2.566	4	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCCO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCCO)(OC)(H)	C(CH3)(OC)(O)	116.7073	0.367	3	116.7073	0.134	3	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	115.9143	0.635	4	115.9143	0.404	4	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CF3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHH)(OC)(H)	C(CF3)(OC)(O)	115.8130	0.000	1	115.8130	0.000	1	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(CCCH)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(CCCH)(OC)(O)	117.3680	0.000	1	117.3680	0.000	1	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(CCHH)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(CCHH)(OC)(O)	117.6350	0.637	4	117.6350	0.406	4	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(CH3)(OC)(O)	116.2920	0.000	1	116.2920	0.000	1	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CCHO)(OC)(H)	C(CH3)(OC)(O)	116.6725	0.569	2	116.6725	0.324	2	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CC[6a]2H)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CC[6a]2H)(OC)(H)	C(CH3)(OC)(O)	117.6580	0.000	1	117.6580	0.000	1	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CC[6a]CH)(OC)(H)	C(CH3)(OC)(O)	116.7017	0.443	3	116.7017	0.196	3	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CC[6a]HN)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CC[6a]HN)(OC)(H)	C(CH3)(OC)(O)	116.5710	0.000	1	116.5710	0.000	1	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6,6]CH)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CC[6,6]CH)(OC)(O)	116.2110	0.000	1	116.2110	0.000	1	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(CH3)(OC)(O)	117.1890	0.000	1	117.1890	0.000	1	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]N[6a])(CCFH)(OC)(H)	C(CHHO)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]N[6a])(CCFH)(OC)(H)	C(CHHO)(OC)(O)	117.5860	0.000	1	117.5860	0.000	1	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]N[6a])(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]C[6a]N[6a])(CCHO)(OC)(H)	C(CH3)(OC)(O)	117.0200	0.273	2	117.0200	0.074	2	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]CH)(CCO)	C(C[6a]N[6a]2)(CCCH)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]CH)(CCO)	C(C[6a]N[6a]2)(CCCH)(OC)(H)	C(CH3)(OC)(O)	115.4480	0.000	1	115.4480	0.000	1	117.1693	2.202	41	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[3]-4:O-2:O-1:	O(CC[6a]CH)(CC[3]O)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[3]C[3]2C)(OC)(O)	O(CC[6a]CH)(CC[3]O)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[3]C[3]2C)(OC)(O)	120.3155	4.121	6	120.3155	16.979	6	118.8822	15.463	9	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[3]-4:O-2:O-1:	O(CC[6a]CH)(CC[3]O)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[3]C[3]2H)(OC)(O)	O(CC[6a]CH)(CC[3]O)	C(C[6a]C[6a]2)(CC[6a]HO)(OC)(H)	C(C[3]C[3]2H)(OC)(O)	114.9180	0.000	1	114.9180	0.000	1	118.8822	15.463	9	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[3]-4:O-2:O-1:	O(CC[6a]CH)(CC[3]O)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(C[3]C[3]O[3]C)(OC)(O)	O(CC[6a]CH)(CC[3]O)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(C[3]C[3]O[3]C)(OC)(O)	116.5645	0.169	2	116.5645	0.029	2	118.8822	15.463	9	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[5,6]-4:O-2:O-1:	O(CC[6a]CH)(CC[5,6]O)	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(C[5,6]C[5,5,6]2H)(OC)(O)	O(CC[6a]CH)(CC[5,6]O)	C(C[6a]C[6a]2)(CCHN)(OC)(H)	C(C[5,6]C[5,5,6]2H)(OC)(O)	116.9250	0.491	2	116.9250	0.241	2	116.9250	0.241	2	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[5]-4:O-2:O-1:	O(CC[6a]CH)(CC[5]O)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(C[5]C[6a]C[5]2)(OC)(O)	O(CC[6a]CH)(CC[5]O)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(C[5]C[6a]C[5]2)(OC)(O)	115.5120	0.000	1	115.5120	0.000	1	115.5120	0.000	1	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:O-2:H-1:	C[6]-4:O-2:O-1:	O(CC[6a]CH)(CC[6]O)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(C[6]C[6]2H)(OC)(O)	O(CC[6a]CH)(CC[6]O)	C(C[6a]C[6a]2)(CH3)(OC)(H)	C(C[6]C[6]2H)(OC)(O)	119.1358	0.553	4	119.1358	0.306	4	119.1358	0.306	4	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C[3]-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]C[3]H)(CCO)	C(C[6a]C[6a]2)(C[3]C[3]2C)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]C[3]H)(CCO)	C(C[6a]C[6a]2)(C[3]C[3]2C)(OC)(H)	C(CH3)(OC)(O)	116.5330	0.000	1	116.5330	0.000	1	116.5330	0.000	1	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C[5]-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]C[5]H)(CCO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]C[5]H)(CCO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OC)(H)	C(CH3)(OC)(O)	116.5710	0.000	1	116.5710	0.000	1	116.5710	0.000	1	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:C[6]-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]C[6]H)(CCO)	C(C[6a]C[6a,6a]C[6a])(C[6]C[6]N[6]H)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]C[6]H)(CCO)	C(C[6a]C[6a,6a]C[6a])(C[6]C[6]N[6]H)(OC)(H)	C(CH3)(OC)(O)	115.9770	0.000	1	115.9770	0.000	1	115.9770	0.000	1	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	C[6a]-3:P[6]-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]P[6]H)(CCO)	C(C[6a]C[6a]2)(P[6]O[6]2O)(OC)(H)	C(CHHO)(OC)(O)	O(CC[6a]P[6]H)(CCO)	C(C[6a]C[6a]2)(P[6]O[6]2O)(OC)(H)	C(CHHO)(OC)(O)	117.2290	0.000	1	117.2290	0.000	1	117.2290	0.000	1	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	N[5a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CN[5a]CH)(CCO)	C(N[5a]N[5a]2)(CH3)(OC)(H)	C(CC[6a]FH)(OC)(O)	O(CN[5a]CH)(CCO)	C(N[5a]N[5a]2)(CH3)(OC)(H)	C(CC[6a]FH)(OC)(O)	116.8200	0.000	1	116.8200	0.000	1	116.8200	0.869	3	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:1:	4:2:1:	C-4:C-3:	N[5a]-3:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CN[5a]CH)(CCO)	C(N[5a]N[5a]2)(CH3)(OC)(H)	C(CC[6a]HH)(OC)(O)	O(CN[5a]CH)(CCO)	C(N[5a]N[5a]2)(CH3)(OC)(H)	C(CC[6a]HH)(OC)(O)	116.8200	1.318	2	116.8200	1.737	2	116.8200	0.869	3	117.2830	3.581	86	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:2:	3:2:1:	C-4:C-3:	C-3:C-4:C-2:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CC[6a]O)(CCHH)(CN)(OC)	C(NCC)(OC)(O)	O(CC3)(CNO)	C(CC[6a]O)(CCHH)(CN)(OC)	C(NCC)(OC)(O)	114.6450	0.000	1	114.6450	0.000	1	114.6450	0.000	1	117.9593	8.463	3	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:2:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:C-2:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	C(C[6a]C[6a]2)(OC)(O)	120.0900	0.000	1	120.0900	0.000	1	119.6165	0.448	2	117.9593	8.463	3	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:2:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:C-2:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(CH3)(CC)(OC)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(CH3)(CC)(OC)	C(C[6a]C[6a]2)(OC)(O)	119.1430	0.000	1	119.1430	0.000	1	119.6165	0.448	2	117.9593	8.463	3	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:2:	3:3:2:	C-4:C-3:	C[6a]-3:C-4:O-2:O-2:	C[6a]-3:C-3:O-2:	O(CC[6a]CO)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]HN)(OC)2	C(C[6a]C[6a]2)(CC[6a]C)(OC)	O(CC[6a]CO)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]HN)(OC)2	C(C[6a]C[6a]2)(CC[6a]C)(OC)	120.2430	0.000	1	120.2430	0.000	1	120.1577	2.998	3	120.1577	2.998	3	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:2:	3:3:2:	C-4:C-3:	C[6a]-3:C-4:O-2:O-2:	C[6a]-3:C-3:O-2:	O(CC[6a]CO)(CC[6a]C)	C(C[6a]C[6a]2)(CHHN)(OC)2	C(C[6a]C[6a]2)(CC[6a]C)(OC)	O(CC[6a]CO)(CC[6a]C)	C(C[6a]C[6a]2)(CHHN)(OC)2	C(C[6a]C[6a]2)(CC[6a]C)(OC)	120.1150	2.447	2	120.1150	5.986	2	120.1577	2.998	3	120.1577	2.998	3	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:2:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:C-2:O-2:	C-4:O-2:O-1:	O(CC[6a]CC)(CCO)	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	C(CH3)(OC)(O)	O(CC[6a]CC)(CCO)	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	C(CH3)(OC)(O)	118.9270	0.000	1	118.9270	0.000	1	118.9270	0.000	1	118.9500	0.001	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:2:2:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:C-2:O-2:	C[3]-4:O-2:O-1:	O(CC[6a]CC)(CC[3]O)	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	C(C[3]C[3]2H)(OC)(O)	O(CC[6a]CC)(CC[3]O)	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	C(C[3]C[3]2H)(OC)(O)	118.9730	0.000	1	118.9730	0.000	1	118.9730	0.000	1	118.9500	0.001	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:3:2:	2:1:1:	C-4:C-3:	C[6a]-3:C-4:C-3:O-2:	O-2:H-1:H-1:	O(CC[6a]CC)(CHH)	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	C(OC)(H)2	O(CC[6a]CC)(CHH)	C(C[6a]C[6a]2)(CF3)(CNO)(OC)	C(OC)(H)2	116.9500	0.000	1	116.9500	0.000	1	116.9500	0.000	1	116.9500	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:3:2:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:C-3:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(CH3)(CHO)(OC)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(CH3)(CHO)(OC)	C(C[6a]C[6a]2)(OC)(O)	117.0460	0.000	1	117.0460	0.000	1	117.0460	0.000	1	117.0460	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:4:2:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(CBrHH)(CCHH)(OC)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(CBrHH)(CCHH)(OC)	C(C[6a]C[6a]2)(OC)(O)	120.3960	0.000	1	120.3960	0.000	1	120.8874	2.213	5	120.2620	2.900	7	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:4:2:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(CC3)(CH3)(OC)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(CC3)(CH3)(OC)	C(C[6a]C[6a]2)(OC)(O)	123.0420	0.000	1	123.0420	0.000	1	120.8874	2.213	5	120.2620	2.900	7	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:4:2:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(CCCH)(CH3)(OC)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(CCCH)(CH3)(OC)	C(C[6a]C[6a]2)(OC)(O)	120.7860	1.348	2	120.7860	1.816	2	120.8874	2.213	5	120.2620	2.900	7	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:4:2:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:C-4:O-2:	C[6a]-3:O-2:O-1:	O(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]CC)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C(C[6a]C[6a]2)(OC)(O)	119.4270	0.000	1	119.4270	0.000	1	120.8874	2.213	5	120.2620	2.900	7	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:4:2:	3:2:1:	C-4:C-3:	C[6a]-3:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC[6a]CC)(CNO)	C(C[6a]C[6a]2)(CCHH)(CH3)(OC)	C(NC[6a]H)(OC)(O)	O(CC[6a]CC)(CNO)	C(C[6a]C[6a]2)(CCHH)(CH3)(OC)	C(NC[6a]H)(OC)(O)	118.6985	1.305	2	118.6985	1.702	2	118.6985	1.702	2	120.2620	2.900	7	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:4:2:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC[6a]CC)(CCO)	C(C[6a]C[6a]2)(CCHH)(CH3)(OC)	C(CH3)(OC)(O)	O(CC[6a]CC)(CCO)	C(C[6a]C[6a]2)(CCHH)(CH3)(OC)	C(CH3)(OC)(O)	119.9570	0.000	1	119.9570	0.000	1	120.2483	1.717	3	120.3272	1.170	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:4:2:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC[6a]CC)(CCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C(CCHH)(OC)(O)	O(CC[6a]CC)(CCO)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(OC)	C(CCHH)(OC)(O)	121.6800	0.000	1	121.6800	0.000	1	120.2483	1.717	3	120.3272	1.170	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:4:2:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC[6a]CC)(CCO)	C(C[6a]C[6a]2)(CH3)2(OC)	C(CH3)(OC)(O)	O(CC[6a]CC)(CCO)	C(C[6a]C[6a]2)(CH3)2(OC)	C(CH3)(OC)(O)	119.1080	0.000	1	119.1080	0.000	1	120.2483	1.717	3	120.3272	1.170	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	3:4:4:2:	4:2:1:	C-4:C-3:	C[6a]-3:C-4:C-4:O-2:	C[5]-4:O-2:O-1:	O(CC[6a]CC)(CC[5]O)	C(C[6a]C[6a]2)(CH3)2(OC)	C(C[5]C[5]2C)(OC)(O)	O(CC[6a]CC)(CC[5]O)	C(C[6a]C[6a]2)(CH3)2(OC)	C(C[5]C[5]2C)(OC)(O)	120.5640	0.000	1	120.5640	0.000	1	120.5640	0.000	1	120.3272	1.170	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:1:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:C-1:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(OC)(C)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(OC)(C)(O)	132.3970	0.000	1	132.3970	0.000	1	132.3970	0.000	1	115.7893	153.231	29	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:1:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:H-1:H-1:	O(CCHH)(CHH)	C(CCHH)(OC)(H)2	C(OC)(H)2	O(CCHH)(CHH)	C(CCHH)(OC)(H)2	C(OC)(H)2	112.2841	9.859	9	112.2841	97.196	9	114.1414	206.005	20	115.7893	153.231	29	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:1:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:H-1:H-1:	O(CCHH)(CHH)	C(CC[6a]CO)(OC)(H)2	C(OC)(H)2	O(CCHH)(CHH)	C(CC[6a]CO)(OC)(H)2	C(OC)(H)2	111.4370	0.000	1	111.4370	0.000	1	114.1414	206.005	20	115.7893	153.231	29	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:1:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:H-1:H-1:	O(CCHH)(CHH)	C(CH3)(OC)(H)2	C(OC)(H)2	O(CCHH)(CHH)	C(CH3)(OC)(H)2	C(OC)(H)2	116.0833	18.440	10	116.0833	340.051	10	114.1414	206.005	20	115.7893	153.231	29	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:1:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:H-1:O-1:	O(CCHH)(CHO)	C(CC[5]HH)(OC)(H)2	C(OC)(H)(O)	O(CCHH)(CHO)	C(CC[5]HH)(OC)(H)2	C(OC)(H)(O)	116.9220	0.000	1	116.9220	0.000	1	117.0007	1.003	3	115.7893	153.231	29	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:1:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:H-1:O-1:	O(CCHH)(CHO)	C(CHHO)(OC)(H)2	C(OC)(H)(O)	O(CCHH)(CHO)	C(CHHO)(OC)(H)2	C(OC)(H)(O)	116.0410	0.000	1	116.0410	0.000	1	117.0007	1.003	3	115.7893	153.231	29	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:1:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:H-1:O-1:	O(CCHH)(CHO)	C(CN[6a]HH)(OC)(H)2	C(OC)(H)(O)	O(CCHH)(CHO)	C(CN[6a]HH)(OC)(H)2	C(OC)(H)(O)	118.0390	0.000	1	118.0390	0.000	1	117.0007	1.003	3	115.7893	153.231	29	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:1:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:O-1:O-1:	O(CCHH)(COO)	C(CH3)(OC)(H)2	C(OC)(O)2	O(CCHH)(COO)	C(CH3)(OC)(H)2	C(OC)(O)2	117.4597	0.937	3	117.4597	0.878	3	117.4597	0.878	3	115.7893	153.231	29	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:1:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:S-1:S-1:	O(CCHH)(CSS)	C(CN[5]HH)(OC)(H)2	C(OC)(S)2	O(CCHH)(CSS)	C(CN[5]HH)(OC)(H)2	C(OC)(S)2	119.6425	0.078	2	119.6425	0.006	2	119.6425	0.006	2	115.7893	153.231	29	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-2:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC)(OC)(O)	116.0878	1.061	5	116.0878	1.126	5	116.5659	1.464	7	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-2:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CH)(OC)(O)	118.1360	0.000	1	118.1360	0.000	1	116.5659	1.464	7	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-2:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CRe)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CRe)(OC)(O)	117.3860	0.000	1	117.3860	0.000	1	116.5659	1.464	7	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:O-2:H-1:	O(CCHH)(CHN)	C(CH3)(OC)(H)2	C(NC[5a])(OC)(H)	O(CCHH)(CHN)	C(CH3)(OC)(H)2	C(NC[5a])(OC)(H)	117.2615	0.926	2	117.2615	0.857	2	117.0354	1.451	5	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:O-2:H-1:	O(CCHH)(CHN)	C(CH3)(OC)(H)2	C(NC[6])(OC)(H)	O(CCHH)(CHN)	C(CH3)(OC)(H)2	C(NC[6])(OC)(H)	117.6865	0.960	2	117.6865	0.921	2	117.0354	1.451	5	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:O-2:H-1:	O(CCHH)(CHN)	C(CH3)(OC)(H)2	C(NC[6a])(OC)(H)	O(CCHH)(CHN)	C(CH3)(OC)(H)2	C(NC[6a])(OC)(H)	115.2810	0.000	1	115.2810	0.000	1	117.0354	1.451	5	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CCHH)(CNO)	C(CCHH)(OC)(H)2	C(NN)(OC)(O)	O(CCHH)(CNO)	C(CCHH)(OC)(H)2	C(NN)(OC)(O)	116.6080	0.000	1	116.6080	0.000	1	115.8689	1.530	22	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CCHH)(CNO)	C(CC[5a]CH)(OC)(H)2	C(NC)(OC)(O)	O(CCHH)(CNO)	C(CC[5a]CH)(OC)(H)2	C(NC)(OC)(O)	115.6760	0.000	1	115.6760	0.000	1	115.8689	1.530	22	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CCHH)(CNO)	C(CCl3)(OC)(H)2	C(NC)(OC)(O)	O(CCHH)(CNO)	C(CCl3)(OC)(H)2	C(NC)(OC)(O)	116.6830	0.000	1	116.6830	0.000	1	115.8689	1.530	22	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CCHH)(CNO)	C(CCl3)(OC)(H)2	C(NC[5])(OC)(O)	O(CCHH)(CNO)	C(CCl3)(OC)(H)2	C(NC[5])(OC)(O)	115.7280	0.000	1	115.7280	0.000	1	115.8689	1.530	22	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC)(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC)(OC)(O)	116.0992	0.794	4	116.0992	0.631	4	115.8689	1.530	22	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[5a])(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[5a])(OC)(O)	116.1167	1.220	10	116.1167	1.488	10	115.8689	1.530	22	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[6a])(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[6a])(OC)(O)	113.9850	0.000	1	113.9850	0.000	1	115.8689	1.530	22	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CCHH)(CNO)	C(CN3)(OC)(H)2	C(NN)(OC)(O)	O(CCHH)(CNO)	C(CN3)(OC)(H)2	C(NN)(OC)(O)	114.9570	2.086	3	114.9570	4.352	3	115.8689	1.530	22	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:O-2:H-1:	O(CCHH)(CHO)	C(CClHH)(OC)(H)2	C(OMo)(OC)(H)	O(CCHH)(CHO)	C(CClHH)(OC)(H)2	C(OMo)(OC)(H)	117.1020	0.000	1	117.1020	0.000	1	117.1020	0.000	1	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CCHH)(COO)	C(CCHH)(OC)(H)2	C(OC)2(O)	O(CCHH)(COO)	C(CCHH)(OC)(H)2	C(OC)2(O)	115.8670	0.000	1	115.8670	0.000	1	115.3658	1.955	31	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CCHH)(COO)	C(CC[3]HH)(OC)(H)2	C(OC)2(O)	O(CCHH)(COO)	C(CC[3]HH)(OC)(H)2	C(OC)2(O)	113.8720	0.000	1	113.8720	0.000	1	115.3658	1.955	31	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CCHH)(COO)	C(CCl3)(OC)(H)2	C(OC)2(O)	O(CCHH)(COO)	C(CCl3)(OC)(H)2	C(OC)2(O)	111.9090	0.000	1	111.9090	0.000	1	115.3658	1.955	31	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CCHH)(COO)	C(CCl3)(OC)(H)2	C(OC[6])(OC)(O)	O(CCHH)(COO)	C(CCl3)(OC)(H)2	C(OC[6])(OC)(O)	113.4640	0.000	1	113.4640	0.000	1	115.3658	1.955	31	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CCHH)(COO)	C(CH3)(OC)(H)2	C(OC)2(O)	O(CCHH)(COO)	C(CH3)(OC)(H)2	C(OC)2(O)	115.1187	0.660	14	115.1187	0.435	14	115.3658	1.955	31	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CCHH)(COO)	C(CH3)(OC)(H)2	C(OC[6])(OC)(O)	O(CCHH)(COO)	C(CH3)(OC)(H)2	C(OC[6])(OC)(O)	118.9970	0.000	1	118.9970	0.000	1	115.3658	1.955	31	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CCHH)(COO)	C(CH3)(OC)(H)2	C(OC[6a])(OC)(O)	O(CCHH)(COO)	C(CH3)(OC)(H)2	C(OC[6a])(OC)(O)	116.6120	1.087	6	116.6120	1.181	6	115.3658	1.955	31	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CCHH)(COO)	C(CHHN)(OC)(H)2	C(OC)2(O)	O(CCHH)(COO)	C(CHHN)(OC)(H)2	C(OC)2(O)	114.5110	0.413	4	114.5110	0.171	4	115.3658	1.955	31	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CCHH)(COO)	C(CN3)(OC)(H)2	C(OC)2(O)	O(CCHH)(COO)	C(CN3)(OC)(H)2	C(OC)2(O)	116.4260	0.069	2	116.4260	0.005	2	115.3658	1.955	31	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:S-2:S-1:	O(CCHH)(CSS)	C(CH3)(OC)(H)2	C(OC)(SC)(S)	O(CCHH)(CSS)	C(CH3)(OC)(H)2	C(OC)(SC)(S)	119.4843	0.972	3	119.4843	0.945	3	119.4843	0.945	3	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	S-2:O-2:O-1:	O(CCHH)(COS)	C(CH3)(OC)(H)2	C(SC[6])(OC)(O)	O(CCHH)(COS)	C(CH3)(OC)(H)2	C(SC[6])(OC)(O)	116.0275	0.053	2	116.0275	0.003	2	116.0275	0.003	2	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	S-2:O-2:S-1:	O(CCHH)(CSS)	C(CCHH)(OC)(H)2	C(SGa[4])(OC)(S)	O(CCHH)(CSS)	C(CCHH)(OC)(H)2	C(SGa[4])(OC)(S)	119.7600	0.458	2	119.7600	0.210	2	119.1185	0.638	4	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	S-2:O-2:S-1:	O(CCHH)(CSS)	C(CH3)(OC)(H)2	C(SC[3x4])(OC)(S)	O(CCHH)(CSS)	C(CH3)(OC)(H)2	C(SC[3x4])(OC)(S)	118.3050	0.000	1	118.3050	0.000	1	119.1185	0.638	4	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	S-2:O-2:S-1:	O(CCHH)(CSS)	C(CH3)(OC)(H)2	C(SC[5])(OC)(S)	O(CCHH)(CSS)	C(CH3)(OC)(H)2	C(SC[5])(OC)(S)	118.6490	0.000	1	118.6490	0.000	1	119.1185	0.638	4	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C[3]-4:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CC[3]HH)(COO)	C(C[3]C[3]2H)(OC)(H)2	C(OC[6])(OC)(O)	O(CC[3]HH)(COO)	C(C[3]C[3]2H)(OC)(H)2	C(OC[6])(OC)(O)	113.9190	0.000	1	113.9190	0.000	1	113.9190	0.000	1	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C[4]-4:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CC[4]HH)(CNO)	C(C[4]C[4]2H)(OC)(H)2	C(NC[6a])(OC)(O)	O(CC[4]HH)(CNO)	C(C[4]C[4]2H)(OC)(H)2	C(NC[6a])(OC)(O)	116.6087	1.894	3	116.6087	3.589	3	116.6087	3.589	3	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	O-2:O-2:H-1:	O(CC[5]HH)(CHO)	C(C[5]C[5,6]O[5]C)(OC)(H)2	C(OC)2(H)	O(CC[5]HH)(CHO)	C(C[5]C[5,6]O[5]C)(OC)(H)2	C(OC)2(H)	115.1550	0.000	1	115.1550	0.000	1	115.1550	0.000	1	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CC[5]HH)(COO)	C(C[5]C[4,5]O[5]H)(OC)(H)2	C(OC[6])(OC)(O)	O(CC[5]HH)(COO)	C(C[5]C[4,5]O[5]H)(OC)(H)2	C(OC[6])(OC)(O)	114.8460	0.000	1	114.8460	0.000	1	115.3605	1.192	4	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CC[5]HH)(COO)	C(C[5]C[5]N[5]H)(OC)(H)2	C(OC)2(O)	O(CC[5]HH)(COO)	C(C[5]C[5]N[5]H)(OC)(H)2	C(OC)2(O)	115.5320	1.269	3	115.5320	1.611	3	115.3605	1.192	4	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CC[6]HH)(CNO)	C(C[6]C[6,6a]C[6]H)(OC)(H)2	C(NC[6a])(OC)(O)	O(CC[6]HH)(CNO)	C(C[6]C[6,6a]C[6]H)(OC)(H)2	C(NC[6a])(OC)(O)	116.4810	0.000	1	116.4810	0.000	1	115.5340	1.794	2	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CC[6]HH)(CNO)	C(C[6]C[6]2H)(OC)(H)2	C(NC[6a])(OC)(O)	O(CC[6]HH)(CNO)	C(C[6]C[6]2H)(OC)(H)2	C(NC[6a])(OC)(O)	114.5870	0.000	1	114.5870	0.000	1	115.5340	1.794	2	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CC[6]HH)(COO)	C(C[6]C[6]2H)(OC)(H)2	C(OC)2(O)	O(CC[6]HH)(COO)	C(C[6]C[6]2H)(OC)(H)2	C(OC)2(O)	114.5260	0.000	1	114.5260	0.000	1	115.2615	6.763	4	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CC[6]HH)(COO)	C(C[6]C[6]O[6]H)(OC)(H)2	C(OC)2(O)	O(CC[6]HH)(COO)	C(C[6]C[6]O[6]H)(OC)(H)2	C(OC)2(O)	114.4740	3.629	2	114.4740	13.169	2	115.2615	6.763	4	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	O-2:O-2:O-1:	O(CC[6]HH)(COO)	C(C[6]N[6,6]C[6]H)(OC)(H)2	C(OC)2(O)	O(CC[6]HH)(COO)	C(C[6]N[6,6]C[6]H)(OC)(H)2	C(OC)2(O)	117.5720	0.000	1	117.5720	0.000	1	115.2615	6.763	4	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:1:	C-4:C-3:	Si-4:O-2:H-1:H-1:	N-2:O-2:O-1:	O(CSiHH)(CNO)	C(SiC3)(OC)(H)2	C(NN)(OC)(O)	O(CSiHH)(CNO)	C(SiC3)(OC)(H)2	C(NN)(OC)(O)	116.6980	0.000	1	116.6980	0.000	1	116.6980	0.000	1	116.0421	2.775	91	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:N-2:O-2:	O(CCHH)(CNN)	C(CH3)(OC)(H)2	C(NCu)(NC)(OC)	O(CCHH)(CNN)	C(CH3)(OC)(H)2	C(NCu)(NC)(OC)	120.3185	0.162	2	120.3185	0.026	2	120.3185	0.026	2	118.6142	1.252	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:O-2:O-2:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC)(OC)(OH)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC)(OC)(OH)	116.0130	0.000	1	116.0130	0.000	1	116.0130	0.000	1	118.6142	1.252	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:O-2:S-2:	O(CCHH)(CNS)	C(CH3)(OC)(H)2	C(NC)(OC)(SC)	O(CCHH)(CNS)	C(CH3)(OC)(H)2	C(NC)(OC)(SC)	117.4530	0.769	2	117.4530	0.592	2	117.6263	0.386	3	118.6142	1.252	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:O-2:S-2:	O(CCHH)(CNS)	C(CH3)(OC)(H)2	C(NC)(OC)(SS)	O(CCHH)(CNS)	C(CH3)(OC)(H)2	C(NC)(OC)(SS)	117.9730	0.000	1	117.9730	0.000	1	117.6263	0.386	3	118.6142	1.252	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	O-2:O-2:O-2:	O(CCHH)(COO)	C(CH3)(OC)(H)2	C(OCo)2(OC)	O(CCHH)(COO)	C(CH3)(OC)(H)2	C(OCo)2(OC)	118.3740	0.000	1	118.3740	0.000	1	118.3740	0.000	1	118.6142	1.252	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	S-2:S-2:O-2:	O(CCHH)(CSS)	C(CCHH)(OC)(H)2	C(SNi)2(OC)	O(CCHH)(CSS)	C(CCHH)(OC)(H)2	C(SNi)2(OC)	119.6900	0.096	2	119.6900	0.009	2	118.9323	0.384	11	118.6142	1.252	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	S-2:S-2:O-2:	O(CCHH)(CSS)	C(CC[6a]HH)(OC)(H)2	C(SNi)2(OC)	O(CCHH)(CSS)	C(CC[6a]HH)(OC)(H)2	C(SNi)2(OC)	117.7280	0.000	1	117.7280	0.000	1	118.9323	0.384	11	118.6142	1.252	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	S-2:S-2:O-2:	O(CCHH)(CSS)	C(CH3)(OC)(H)2	C(SAg)2(OC)	O(CCHH)(CSS)	C(CH3)(OC)(H)2	C(SAg)2(OC)	119.2900	0.000	1	119.2900	0.000	1	118.9323	0.384	11	118.6142	1.252	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	S-2:S-2:O-2:	O(CCHH)(CSS)	C(CH3)(OC)(H)2	C(SNi)2(OC)	O(CCHH)(CSS)	C(CH3)(OC)(H)2	C(SNi)2(OC)	118.8367	0.417	7	118.8367	0.174	7	118.9323	0.384	11	118.6142	1.252	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:2:2:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	S-2:S-2:O-2:	O(CC[5]HH)(CSS)	C(C[5]C[5,6a]2H)(OC)(H)2	C(SNi)2(OC)	O(CC[5]HH)(CSS)	C(C[5]C[5,6a]2H)(OC)(H)2	C(SNi)2(OC)	117.5120	0.000	1	117.5120	0.000	1	117.5120	0.000	1	118.6142	1.252	19	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:4:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:C-4:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(NC[5])(CH3)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(NC[5])(CH3)(OC)	117.7730	0.000	1	117.7730	0.000	1	117.5020	0.371	3	116.9950	1.276	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:4:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:C-4:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(NC[6a])(CH3)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(NC[6a])(CH3)(OC)	116.8040	0.000	1	116.8040	0.000	1	117.5020	0.371	3	116.9950	1.276	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:4:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-2:C-4:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(NN[5])(CCHH)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(NN[5])(CCHH)(OC)	117.9290	0.000	1	117.9290	0.000	1	117.5020	0.371	3	116.9950	1.276	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	2:4:2:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	N-2:C-4:O-2:	O(CC[6]HH)(CCN)	C(C[6]C[6a]S[6]2)(OC)(H)2	C(NC[6a])(CF3)(OC)	O(CC[6]HH)(CCN)	C(C[6]C[6a]S[6]2)(OC)(H)2	C(NC[6a])(CF3)(OC)	115.4740	0.000	1	115.4740	0.000	1	115.4740	0.000	1	116.9950	1.276	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:H-1:	O(CCHH)(CCH)	C(CCHN)(OC)(H)2	C(CCH)(OC)(H)	O(CCHH)(CCH)	C(CCHN)(OC)(H)2	C(CCH)(OC)(H)	116.7020	0.000	1	116.7020	0.000	1	114.6153	9.570	6	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:H-1:	O(CCHH)(CCH)	C(CH3)(OC)(H)2	C(CC[3]H)(OC)(H)	O(CCHH)(CCH)	C(CH3)(OC)(H)2	C(CC[3]H)(OC)(H)	116.6760	0.000	1	116.6760	0.000	1	114.6153	9.570	6	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:H-1:	O(CCHH)(CCH)	C(CHHN)(OC)(H)2	C(CC[6a]2)(OC)(H)	O(CCHH)(CCH)	C(CHHN)(OC)(H)2	C(CC[6a]2)(OC)(H)	115.3310	0.000	1	115.3310	0.000	1	114.6153	9.570	6	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:H-1:	O(CCHH)(CCH)	C(CHHO)(OC)(H)2	C(CHO)(OC)(H)	O(CCHH)(CCH)	C(CHHO)(OC)(H)2	C(CHO)(OC)(H)	112.9943	3.928	3	112.9943	15.427	3	114.6153	9.570	6	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CBrHH)(OC)(H)2	C(CCH)(OC)(O)	O(CCHH)(CCO)	C(CBrHH)(OC)(H)2	C(CCH)(OC)(O)	114.9230	0.000	1	114.9230	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CBrHH)(OC)(H)2	C(CC[6]C)(OC)(O)	O(CCHH)(CCO)	C(CBrHH)(OC)(H)2	C(CC[6]C)(OC)(O)	117.6455	0.582	4	117.6455	0.338	4	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CBrHH)(OC)(H)2	C(CC[6a]C)(OC)(O)	O(CCHH)(CCO)	C(CBrHH)(OC)(H)2	C(CC[6a]C)(OC)(O)	115.5938	1.461	6	115.5938	2.133	6	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CC3)(OC)(H)2	C(CCC)(OC)(O)	O(CCHH)(CCO)	C(CC3)(OC)(H)2	C(CCC)(OC)(O)	118.6595	0.897	2	118.6595	0.805	2	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CCCN)(OC)(H)2	C(CCH)(OC)(O)	O(CCHH)(CCO)	C(CCCN)(OC)(H)2	C(CCH)(OC)(O)	119.0660	0.000	1	119.0660	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCC)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCC)(OC)(O)	116.1737	2.764	7	116.1737	7.640	7	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCH)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCH)(OC)(O)	116.8597	1.017	19	116.8597	1.034	19	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCN)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCN)(OC)(O)	115.3150	0.000	1	115.3150	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[5]H)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[5]H)(OC)(O)	115.6210	0.000	1	115.6210	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[5a]C)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[5a]C)(OC)(O)	116.1690	0.000	1	116.1690	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6]H)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6]H)(OC)(O)	116.0645	0.334	2	116.0645	0.112	2	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6a]N)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6a]N)(OC)(O)	117.6550	1.027	7	117.6550	1.055	7	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6a]O)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6a]O)(OC)(O)	117.5670	0.000	1	117.5670	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(COO)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(COO)(OC)(O)	116.3502	0.453	5	116.3502	0.205	5	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CC[5a]2C)(OC)(H)2	C(CCC)(OC)(O)	O(CCHH)(CCO)	C(CC[5a]2C)(OC)(H)2	C(CCC)(OC)(O)	114.4350	0.000	1	114.4350	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(H)2	C(CCH)(OC)(O)	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(H)2	C(CCH)(OC)(O)	118.0450	0.000	1	118.0450	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CC[6a]HH)(OC)(H)2	C(CCH)(OC)(O)	O(CCHH)(CCO)	C(CC[6a]HH)(OC)(H)2	C(CCH)(OC)(O)	115.9330	0.000	1	115.9330	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CCl3)(OC)(H)2	C(CCH)(OC)(O)	O(CCHH)(CCO)	C(CCl3)(OC)(H)2	C(CCH)(OC)(O)	118.7010	1.017	2	118.7010	1.034	2	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CClHH)(OC)(H)2	C(CCH)(OC)(O)	O(CCHH)(CCO)	C(CClHH)(OC)(H)2	C(CCH)(OC)(O)	115.5160	0.000	1	115.5160	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CClHH)(OC)(H)2	C(CC[6a]C)(OC)(O)	O(CCHH)(CCO)	C(CClHH)(OC)(H)2	C(CC[6a]C)(OC)(O)	115.6650	0.358	2	115.6650	0.128	2	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CF3)(OC)(H)2	C(CC[5]H)(OC)(O)	O(CCHH)(CCO)	C(CF3)(OC)(H)2	C(CC[5]H)(OC)(O)	116.1090	0.214	2	116.1090	0.046	2	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CF3)(OC)(H)2	C(CC[6]H)(OC)(O)	O(CCHH)(CCO)	C(CF3)(OC)(H)2	C(CC[6]H)(OC)(O)	115.5910	0.000	1	115.5910	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CFHH)(OC)(H)2	C(CC[6]C)(OC)(O)	O(CCHH)(CCO)	C(CFHH)(OC)(H)2	C(CC[6]C)(OC)(O)	116.6780	0.000	1	116.6780	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CFNN)(OC)(H)2	C(COO)(OC)(O)	O(CCHH)(CCO)	C(CFNN)(OC)(H)2	C(COO)(OC)(O)	115.8890	0.000	1	115.8890	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CBrC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CBrC)(OC)(O)	114.3370	0.000	1	114.3370	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CBrN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CBrN)(OC)(O)	115.5040	0.000	1	115.5040	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCC)(OC)(O)	116.4478	0.992	227	116.4478	0.985	227	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCF)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCF)(OC)(O)	116.1760	0.000	1	116.1760	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCH)(OC)(O)	116.5165	1.052	148	116.5165	1.107	148	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCI)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCI)(OC)(O)	116.7000	0.000	1	116.7000	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCN)(OC)(O)	116.2528	0.953	66	116.2528	0.907	66	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCO)(OC)(O)	115.8192	1.122	27	115.8192	1.259	27	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCP)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCP)(OC)(O)	116.8430	0.581	8	116.8430	0.337	8	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCS)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCS)(OC)(O)	116.8072	0.715	17	116.8072	0.511	17	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[3]C)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[3]C)(OC)(O)	116.8525	0.926	2	116.8525	0.857	2	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[3]H)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[3]H)(OC)(O)	117.6210	0.000	1	117.6210	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[4]H)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[4]H)(OC)(O)	115.9754	0.395	5	115.9754	0.156	5	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]Br)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]Br)(OC)(O)	116.2335	0.405	2	116.2335	0.164	2	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]C)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]C)(OC)(O)	116.4063	1.070	45	116.4063	1.145	45	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]H)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]H)(OC)(O)	116.4104	1.220	36	116.4104	1.489	36	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]N)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]N)(OC)(O)	116.3274	0.566	8	116.3274	0.320	8	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]N[6])(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]N[6])(OC)(O)	114.4140	0.000	1	114.4140	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]O)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]O)(OC)(O)	116.3510	0.000	1	116.3510	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]C)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]C)(OC)(O)	117.1539	0.707	8	117.1539	0.500	8	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]C[6])(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]C[6])(OC)(O)	116.4450	0.000	1	116.4450	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]H)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]H)(OC)(O)	116.0270	1.309	5	116.0270	1.714	5	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]N)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]N)(OC)(O)	116.5119	0.864	8	116.5119	0.746	8	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]O)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]O)(OC)(O)	116.2841	0.742	8	116.2841	0.551	8	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5x3,5x5,20x6]C)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5x3,5x5,20x6]C)(OC)(O)	115.4490	0.635	8	115.4490	0.404	8	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6,6]H)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6,6]H)(OC)(O)	116.0720	0.000	1	116.0720	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]C)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]C)(OC)(O)	116.6753	1.303	16	116.6753	1.697	16	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]F)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]F)(OC)(O)	116.1390	0.000	1	116.1390	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]H)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]H)(OC)(O)	116.1460	1.300	25	116.1460	1.689	25	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]N)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]N)(OC)(O)	117.1887	0.549	3	117.1887	0.301	3	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]2)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]2)(OC)(O)	114.6310	0.000	1	114.6310	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C)(OC)(O)	116.5821	1.011	32	116.5821	1.021	32	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C[6])(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C[6])(OC)(O)	114.9650	0.000	1	114.9650	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]Ir)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]Ir)(OC)(O)	116.3570	0.000	1	116.3570	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]N)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]N)(OC)(O)	115.8051	0.826	22	115.8051	0.683	22	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CClN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CClN)(OC)(O)	115.4060	0.745	4	115.4060	0.555	4	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCoC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCoC)(OC)(O)	117.0275	1.826	2	117.0275	3.336	2	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCrN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCrN)(OC)(O)	114.4710	0.000	1	114.4710	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CGe[6]C)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CGe[6]C)(OC)(O)	117.0070	1.973	2	117.0070	3.892	2	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHN)(OC)(O)	116.7000	0.723	9	116.7000	0.522	9	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CIrC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CIrC)(OC)(O)	114.3663	2.720	4	114.3663	7.399	4	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CNN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CNN)(OC)(O)	116.4770	0.000	1	116.4770	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CNO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CNO)(OC)(O)	116.2960	1.014	37	116.2960	1.028	37	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CNS)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CNS)(OC)(O)	115.6900	0.942	5	115.6900	0.888	5	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5]C)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5]C)(OC)(O)	116.1380	0.395	3	116.1380	0.156	3	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5]O)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5]O)(OC)(O)	115.6470	0.000	1	115.6470	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5a]C)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5a]C)(OC)(O)	115.9825	1.177	6	115.9825	1.385	6	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5a]N)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5a]N)(OC)(O)	116.2700	0.759	2	116.2700	0.577	2	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[6]O)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[6]O)(OC)(O)	114.9250	0.000	1	114.9250	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(COO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(COO)(OC)(O)	115.4500	0.562	9	115.4500	0.316	9	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CRhC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CRhC)(OC)(O)	115.5563	1.771	8	115.5563	3.136	8	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CRuC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CRuC)(OC)(O)	116.4097	1.808	3	116.4097	3.268	3	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CS[6]C)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CS[6]C)(OC)(O)	117.1082	1.058	4	117.1082	1.119	4	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CSeC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CSeC)(OC)(O)	116.1700	0.000	1	116.1700	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CSnC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CSnC)(OC)(O)	114.9720	0.000	1	114.9720	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CHHI)(OC)(H)2	C(CC[6]C)(OC)(O)	O(CCHH)(CCO)	C(CHHI)(OC)(H)2	C(CC[6]C)(OC)(O)	115.5160	1.488	2	115.5160	2.213	2	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CHHN)(OC)(H)2	C(CCC)(OC)(O)	O(CCHH)(CCO)	C(CHHN)(OC)(H)2	C(CCC)(OC)(O)	117.5750	0.000	1	117.5750	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CHHN)(OC)(H)2	C(CCH)(OC)(O)	O(CCHH)(CCO)	C(CHHN)(OC)(H)2	C(CCH)(OC)(O)	114.5440	0.000	1	114.5440	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CHHN)(OC)(H)2	C(CC[6a]C[5])(OC)(O)	O(CCHH)(CCO)	C(CHHN)(OC)(H)2	C(CC[6a]C[5])(OC)(O)	117.1260	0.000	1	117.1260	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CHHO)(OC)(H)2	C(CCC)(OC)(O)	O(CCHH)(CCO)	C(CHHO)(OC)(H)2	C(CCC)(OC)(O)	116.2965	1.603	2	116.2965	2.570	2	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CHHO)(OC)(H)2	C(CCH)(OC)(O)	O(CCHH)(CCO)	C(CHHO)(OC)(H)2	C(CCH)(OC)(O)	117.1428	0.642	4	117.1428	0.412	4	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CHHO)(OC)(H)2	C(CClC)(OC)(O)	O(CCHH)(CCO)	C(CHHO)(OC)(H)2	C(CClC)(OC)(O)	118.7110	0.000	1	118.7110	0.000	1	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CCHH)(CCO)	C(CN[5]HH)(OC)(H)2	C(CCC)(OC)(O)	O(CCHH)(CCO)	C(CN[5]HH)(OC)(H)2	C(CCC)(OC)(O)	118.7798	4.751	5	118.7798	22.575	5	116.3923	1.347	931	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CBrCH)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CCHH)(CNO)	C(CBrCH)(OC)(H)2	C(NC[6a]H)(OC)(O)	113.8305	0.986	2	113.8305	0.973	2	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CCCH)(OC)(H)2	C(NCH)(OC)(O)	O(CCHH)(CNO)	C(CCCH)(OC)(H)2	C(NCH)(OC)(O)	115.6825	0.698	2	115.6825	0.487	2	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CCCH)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CCHH)(CNO)	C(CCCH)(OC)(H)2	C(NC[6a]H)(OC)(O)	116.6525	1.330	2	116.6525	1.769	2	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CCFF)(OC)(H)2	C(NHN)(OC)(O)	O(CCHH)(CNO)	C(CCFF)(OC)(H)2	C(NHN)(OC)(O)	114.4075	0.334	2	114.4075	0.112	2	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CCHH)(OC)(H)2	C(NC[6a]C)(OC)(O)	O(CCHH)(CNO)	C(CCHH)(OC)(H)2	C(NC[6a]C)(OC)(O)	114.7060	0.000	1	114.7060	0.000	1	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CCHH)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CCHH)(CNO)	C(CCHH)(OC)(H)2	C(NC[6a]H)(OC)(O)	115.6964	1.235	10	115.6964	1.525	10	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CCHH)(OC)(H)2	C(NHH)(OC)(O)	O(CCHH)(CNO)	C(CCHH)(OC)(H)2	C(NHH)(OC)(O)	114.8590	0.000	1	114.8590	0.000	1	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CCHH)(OC)(H)2	C(NHN)(OC)(O)	O(CCHH)(CNO)	C(CCHH)(OC)(H)2	C(NHN)(OC)(O)	116.1460	0.000	1	116.1460	0.000	1	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CCHN)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CCHH)(CNO)	C(CCHN)(OC)(H)2	C(NC[6a]H)(OC)(O)	116.6930	0.000	1	116.6930	0.000	1	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CCNN)(OC)(H)2	C(NHH)(OC)(O)	O(CCHH)(CNO)	C(CCNN)(OC)(H)2	C(NHH)(OC)(O)	115.1733	1.541	3	115.1733	2.376	3	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CCNN)(OC)(H)2	C(NHN)(OC)(O)	O(CCHH)(CNO)	C(CCNN)(OC)(H)2	C(NHN)(OC)(O)	113.5883	1.943	3	113.5883	3.775	3	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CC[5]HH)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CCHH)(CNO)	C(CC[5]HH)(OC)(H)2	C(NC[6a]H)(OC)(O)	115.6420	0.607	5	115.6420	0.368	5	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CC[6]CH)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CCHH)(CNO)	C(CC[6]CH)(OC)(H)2	C(NC[6a]H)(OC)(O)	114.7050	0.013	2	114.7050	0.000	2	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CCl3)(OC)(H)2	C(NCH)(OC)(O)	O(CCHH)(CNO)	C(CCl3)(OC)(H)2	C(NCH)(OC)(O)	115.9278	1.067	4	115.9278	1.138	4	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CCl3)(OC)(H)2	C(NC[6a]C)(OC)(O)	O(CCHH)(CNO)	C(CCl3)(OC)(H)2	C(NC[6a]C)(OC)(O)	115.3875	0.655	2	115.3875	0.430	2	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CClCH)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CCHH)(CNO)	C(CClCH)(OC)(H)2	C(NC[6a]H)(OC)(O)	115.7893	0.954	3	115.7893	0.910	3	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CF3)(OC)(H)2	C(NC[5]H)(OC)(O)	O(CCHH)(CNO)	C(CF3)(OC)(H)2	C(NC[5]H)(OC)(O)	116.0155	0.238	2	116.0155	0.057	2	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CF3)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CCHH)(CNO)	C(CF3)(OC)(H)2	C(NC[6a]H)(OC)(O)	116.6310	0.000	1	116.6310	0.000	1	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CFNN)(OC)(H)2	C(NHN)(OC)(O)	O(CCHH)(CNO)	C(CFNN)(OC)(H)2	C(NHN)(OC)(O)	114.5100	0.000	1	114.5100	0.000	1	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NCC)(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NCC)(OC)(O)	116.1100	0.000	1	116.1100	0.000	1	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NCH)(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NCH)(OC)(O)	115.9269	0.906	45	115.9269	0.822	45	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NCN)(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NCN)(OC)(O)	115.8026	0.592	5	115.8026	0.351	5	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[5]C)(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[5]C)(OC)(O)	114.5820	0.000	1	114.5820	0.000	1	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[5]H)(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[5]H)(OC)(O)	115.4977	0.398	4	115.4977	0.158	4	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[5]N)(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[5]N)(OC)(O)	115.9140	0.104	3	115.9140	0.011	3	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[5a]H)(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[5a]H)(OC)(O)	116.6017	1.796	3	116.6017	3.225	3	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[6]H)(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[6]H)(OC)(O)	115.8375	1.567	8	115.8375	2.456	8	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[6a]C)(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[6a]C)(OC)(O)	114.9660	0.724	2	114.9660	0.524	2	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[6a]H)(OC)(O)	115.6448	0.785	25	115.6448	0.615	25	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[6a]N)(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NC[6a]N)(OC)(O)	115.5888	1.194	4	115.5888	1.425	4	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NHN)(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NHN)(OC)(O)	115.9852	0.939	36	115.9852	0.882	36	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NIrN)(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NIrN)(OC)(O)	115.6070	0.000	1	115.6070	0.000	1	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NP[4]N)(OC)(O)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NP[4]N)(OC)(O)	113.6380	0.000	1	113.6380	0.000	1	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CHHN)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CCHH)(CNO)	C(CHHN)(OC)(H)2	C(NC[6a]H)(OC)(O)	115.2245	0.902	2	115.2245	0.813	2	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CHHO)(OC)(H)2	C(NC[6]H)(OC)(O)	O(CCHH)(CNO)	C(CHHO)(OC)(H)2	C(NC[6]H)(OC)(O)	115.5425	1.530	6	115.5425	2.340	6	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CHHO)(OC)(H)2	C(NHH)(OC)(O)	O(CCHH)(CNO)	C(CHHO)(OC)(H)2	C(NHH)(OC)(O)	114.3230	0.000	1	114.3230	0.000	1	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CCHH)(CNO)	C(CN[5a]HH)(OC)(H)2	C(NCH)(OC)(O)	O(CCHH)(CNO)	C(CN[5a]HH)(OC)(H)2	C(NCH)(OC)(O)	116.0230	0.000	1	116.0230	0.000	1	115.7069	1.087	197	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:S-1:	O(CCHH)(CNS)	C(CCCH)(OC)(H)2	C(NC[6a]H)(OC)(S)	O(CCHH)(CNS)	C(CCCH)(OC)(H)2	C(NC[6a]H)(OC)(S)	120.2640	0.000	1	120.2640	0.000	1	118.9094	0.651	21	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:S-1:	O(CCHH)(CNS)	C(CCHH)(OC)(H)2	C(NC[6a]H)(OC)(S)	O(CCHH)(CNS)	C(CCHH)(OC)(H)2	C(NC[6a]H)(OC)(S)	118.8225	0.598	2	118.8225	0.357	2	118.9094	0.651	21	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:S-1:	O(CCHH)(CNS)	C(CCHN)(OC)(H)2	C(NCC)(OC)(S)	O(CCHH)(CNS)	C(CCHN)(OC)(H)2	C(NCC)(OC)(S)	119.2200	0.993	2	119.2200	0.986	2	118.9094	0.651	21	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:S-1:	O(CCHH)(CNS)	C(CH3)(OC)(H)2	C(NCH)(OC)(S)	O(CCHH)(CNS)	C(CH3)(OC)(H)2	C(NCH)(OC)(S)	118.1950	0.222	4	118.1950	0.049	4	118.9094	0.651	21	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:S-1:	O(CCHH)(CNS)	C(CH3)(OC)(H)2	C(NC[6a]H)(OC)(S)	O(CCHH)(CNS)	C(CH3)(OC)(H)2	C(NC[6a]H)(OC)(S)	119.2024	0.424	11	119.2024	0.180	11	118.9094	0.651	21	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:S-1:	O(CCHH)(CNS)	C(CN[5]HH)(OC)(H)2	C(NC[6a]C)(OC)(S)	O(CCHH)(CNS)	C(CN[5]HH)(OC)(H)2	C(NC[6a]C)(OC)(S)	116.7430	0.000	1	116.7430	0.000	1	118.9094	0.651	21	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[3,5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[3,5]HH)(CC[6a]O)	C(C[3,5]C[3,5]C[3]C[5])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[3,5]HH)(CC[6a]O)	C(C[3,5]C[3,5]C[3]C[5])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.9070	0.000	1	117.9070	0.000	1	117.9070	0.000	1	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[3,6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[3,6]HH)(CC[6a]O)	C(C[3,6]C[3,6]C[6,6]O[3])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[3,6]HH)(CC[6a]O)	C(C[3,6]C[3,6]C[6,6]O[3])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	114.0110	0.000	1	114.0110	0.000	1	114.7613	0.880	3	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[3,6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[3,6]HH)(CC[6a]O)	C(C[3,6]C[3,6]C[6]O[3])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[3,6]HH)(CC[6a]O)	C(C[3,6]C[3,6]C[6]O[3])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.1365	0.957	2	115.1365	0.915	2	114.7613	0.880	3	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[3]-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[3]HH)(CC[5a]O)	C(C[3]C[3]2H)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	O(CC[3]HH)(CC[5a]O)	C(C[3]C[3]2H)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	116.4620	0.000	1	116.4620	0.000	1	116.4620	0.000	1	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[3]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.5985	2.757	2	116.5985	7.601	2	116.2582	2.173	15	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[3]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.2379	1.057	7	116.2379	1.117	7	116.2582	2.173	15	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[3]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]O[3]C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]O[3]C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.4180	0.000	1	117.4180	0.000	1	116.2582	2.173	15	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[3]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]O[3]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[3]HH)(CC[6a]O)	C(C[3]C[3]O[3]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.9186	1.869	5	115.9186	3.493	5	116.2582	2.173	15	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[3]-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[3]HH)(CNO)	C(C[3]C[3]O[3]H)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CC[3]HH)(CNO)	C(C[3]C[3]O[3]H)(OC)(H)2	C(NC[6a]H)(OC)(O)	113.7728	1.385	4	113.7728	1.918	4	113.7728	1.918	4	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[3x4,3x6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[3x4,3x6]HH)(CC[6a]O)	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[3x4,3x6]HH)(CC[6a]O)	C(C[3x4,3x6]C[3x4,3x6]3)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.4995	0.764	2	115.4995	0.584	2	115.4995	0.584	2	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[3x6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[3x6]HH)(CC[6a]O)	C(C[3x6]C[6,6]3)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[3x6]HH)(CC[6a]O)	C(C[3x6]C[6,6]3)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.1125	0.391	2	117.1125	0.153	2	117.1125	0.153	2	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[4,5,6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[4,5,6]HH)(CC[6a]O)	C(C[4,5,6]C[4,5]C[4,6]C[5,6])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[4,5,6]HH)(CC[6a]O)	C(C[4,5,6]C[4,5]C[4,6]C[5,6])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.2150	0.000	1	117.2150	0.000	1	117.2150	0.000	1	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[4]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[4]HH)(CC[6a]O)	C(C[4]C[4,5]C[4]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[4]HH)(CC[6a]O)	C(C[4]C[4,5]C[4]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.4615	1.561	2	116.4615	2.435	2	115.7073	1.367	7	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[4]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[4]HH)(CC[6a]O)	C(C[4]C[4,6]C[4]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[4]HH)(CC[6a]O)	C(C[4]C[4,6]C[4]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.7700	0.000	1	115.7700	0.000	1	115.7073	1.367	7	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[4]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[4]HH)(CC[6a]O)	C(C[4]C[4]2C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[4]HH)(CC[6a]O)	C(C[4]C[4]2C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.9040	0.000	1	116.9040	0.000	1	115.7073	1.367	7	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[4]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[4]HH)(CC[6a]O)	C(C[4]C[4]2H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[4]HH)(CC[6a]O)	C(C[4]C[4]2H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	114.7530	0.000	1	114.7530	0.000	1	115.7073	1.367	7	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[4]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[4]HH)(CC[6a]O)	C(C[4]C[4]O[4]C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[4]HH)(CC[6a]O)	C(C[4]C[4]O[4]C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	114.8005	0.798	2	114.8005	0.637	2	115.7073	1.367	7	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[4]-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[4]HH)(CNO)	C(C[4]C[4]2H)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CC[4]HH)(CNO)	C(C[4]C[4]2H)(OC)(H)2	C(NC[6a]H)(OC)(O)	119.5300	1.767	3	119.5300	3.122	3	119.5300	3.122	3	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5,5,6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5,5,6]HH)(CC[6a]O)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5,5,6]HH)(CC[6a]O)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.3960	0.000	1	117.3960	0.000	1	117.3960	0.000	1	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5,5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5,5]HH)(CC[6a]O)	C(C[5,5]C[5,5]C[5]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5,5]HH)(CC[6a]O)	C(C[5,5]C[5,5]C[5]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.4290	0.000	1	115.4290	0.000	1	115.4290	0.000	1	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5,6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5,6]HH)(CC[6a]O)	C(C[5,6]C[3,5,6]C[5,6,6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5,6]HH)(CC[6a]O)	C(C[5,6]C[3,5,6]C[5,6,6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.1880	0.000	1	116.1880	0.000	1	117.1897	0.675	6	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5,6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5,6]HH)(CC[6a]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5,6]HH)(CC[6a]O)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.0800	0.994	2	117.0800	0.988	2	117.1897	0.675	6	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5,6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5,6]HH)(CC[6a]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5,6]HH)(CC[6a]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.7900	0.798	2	117.7900	0.636	2	117.1897	0.675	6	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5,6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5,6]HH)(CC[6a]O)	C(C[5,6]O[5,6]C[5]C[6])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5,6]HH)(CC[6a]O)	C(C[5,6]O[5,6]C[5]C[6])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.2100	0.000	1	117.2100	0.000	1	117.1897	0.675	6	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5,6]-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[5,6]HH)(CNO)	C(C[5,6]C[5,6]2H)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CC[5,6]HH)(CNO)	C(C[5,6]C[5,6]2H)(OC)(H)2	C(NC[6a]H)(OC)(O)	115.3540	0.000	1	115.3540	0.000	1	115.3540	0.000	1	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5,6]-4:O-2:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CC[5,6]HH)(CN[5a]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	C(N[5a]C[5a]2)(OC)(O)	O(CC[5,6]HH)(CN[5a]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	C(N[5a]C[5a]2)(OC)(O)	117.4360	0.000	1	117.4360	0.000	1	117.4740	0.003	2	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5,6]-4:O-2:H-1:H-1:	N[5a]-3:O-2:O-1:	O(CC[5,6]HH)(CN[5a]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	C(N[5a]C[5a]N[5a])(OC)(O)	O(CC[5,6]HH)(CN[5a]O)	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	C(N[5a]C[5a]N[5a])(OC)(O)	117.5120	0.000	1	117.5120	0.000	1	117.4740	0.003	2	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]2Fe)(OC)(H)2	C(CCC)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]2Fe)(OC)(H)2	C(CCC)(OC)(O)	117.0220	0.000	1	117.0220	0.000	1	116.9260	0.018	2	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]2Fe)(OC)(H)2	C(CCH)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]2Fe)(OC)(H)2	C(CCH)(OC)(O)	116.8300	0.000	1	116.8300	0.000	1	116.9260	0.018	2	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[3,5]O[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[3,5]O[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	118.1970	0.000	1	118.1970	0.000	1	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[3x5]C[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[3x5]C[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.2045	1.117	2	116.2045	1.247	2	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[4]C[5]O[5])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[4]C[5]O[5])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	114.7570	1.011	4	114.7570	1.021	4	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5,5]C[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5,5]C[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.7182	1.327	5	116.7182	1.762	5	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5,5]O[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5,5]O[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.0625	0.699	2	116.0625	0.489	2	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5,5]O[5]H)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5,5]O[5]H)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	112.5320	0.000	1	112.5320	0.000	1	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5,6]C[5]C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5,6]C[5]C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.5860	0.000	1	117.5860	0.000	1	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5,6]C[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.9072	1.220	9	115.9072	1.489	9	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5,6]O[5]C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5,6]O[5]C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.4490	0.000	1	116.4490	0.000	1	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5,6a]C[5]N[5])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5,6a]C[5]N[5])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.7810	0.000	1	116.7810	0.000	1	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5,6a]N[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5,6a]N[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	118.7260	0.000	1	118.7260	0.000	1	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]2C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]2C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.6783	1.615	4	116.6783	2.609	4	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]2H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]2H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.5855	1.387	12	115.5855	1.925	12	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]2O)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]2O)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.7770	1.045	2	115.7770	1.092	2	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.2125	1.073	6	116.2125	1.150	6	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]O[5]C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]O[5]C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.6610	0.300	2	117.6610	0.090	2	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]O[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]O[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.1129	1.501	32	116.1129	2.252	32	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]S[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]HH)(CC[6a]O)	C(C[5]C[5]S[5]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.8657	2.672	3	116.8657	7.139	3	116.1201	2.176	89	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[5]HH)(CNO)	C(C[5]C[3,5]N[5]H)(OC)(H)2	C(NHH)(OC)(O)	O(CC[5]HH)(CNO)	C(C[5]C[3,5]N[5]H)(OC)(H)2	C(NHH)(OC)(O)	117.4865	1.538	2	117.4865	2.365	2	115.7967	1.637	49	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[5]HH)(CNO)	C(C[5]C[5,5]C[5,6]H)(OC)(H)2	C(NHH)(OC)(O)	O(CC[5]HH)(CNO)	C(C[5]C[5,5]C[5,6]H)(OC)(H)2	C(NHH)(OC)(O)	117.4110	0.000	1	117.4110	0.000	1	115.7967	1.637	49	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[5]HH)(CNO)	C(C[5]C[5,6a]2H)(OC)(H)2	C(NCC)(OC)(O)	O(CC[5]HH)(CNO)	C(C[5]C[5,6a]2H)(OC)(H)2	C(NCC)(OC)(O)	117.4870	0.000	1	117.4870	0.000	1	115.7967	1.637	49	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[5]HH)(CNO)	C(C[5]C[5,6a]2H)(OC)(H)2	C(NCH)(OC)(O)	O(CC[5]HH)(CNO)	C(C[5]C[5,6a]2H)(OC)(H)2	C(NCH)(OC)(O)	115.6226	1.080	34	115.6226	1.167	34	115.7967	1.637	49	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[5]HH)(CNO)	C(C[5]C[5,6a]2H)(OC)(H)2	C(NC[5]H)(OC)(O)	O(CC[5]HH)(CNO)	C(C[5]C[5,6a]2H)(OC)(H)2	C(NC[5]H)(OC)(O)	114.7028	0.451	4	114.7028	0.203	4	115.7967	1.637	49	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[5]HH)(CNO)	C(C[5]C[5,6a]2H)(OC)(H)2	C(NC[6]H)(OC)(O)	O(CC[5]HH)(CNO)	C(C[5]C[5,6a]2H)(OC)(H)2	C(NC[6]H)(OC)(O)	116.3170	2.551	2	116.3170	6.509	2	115.7967	1.637	49	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[5]HH)(CNO)	C(C[5]C[5,6a]2H)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CC[5]HH)(CNO)	C(C[5]C[5,6a]2H)(OC)(H)2	C(NC[6a]H)(OC)(O)	114.7070	0.000	1	114.7070	0.000	1	115.7967	1.637	49	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[5]HH)(CNO)	C(C[5]C[5,6a]2H)(OC)(H)2	C(NHO)(OC)(O)	O(CC[5]HH)(CNO)	C(C[5]C[5,6a]2H)(OC)(H)2	C(NHO)(OC)(O)	114.5550	0.000	1	114.5550	0.000	1	115.7967	1.637	49	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[5]HH)(CNO)	C(C[5]C[5]O[5]H)(OC)(H)2	C(NC[5]H)(OC)(O)	O(CC[5]HH)(CNO)	C(C[5]C[5]O[5]H)(OC)(H)2	C(NC[5]H)(OC)(O)	116.4580	0.000	1	116.4580	0.000	1	115.7967	1.637	49	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[5]HH)(CNO)	C(C[5]N[5,5]C[5]C)(OC)(H)2	C(NCH)(OC)(O)	O(CC[5]HH)(CNO)	C(C[5]N[5,5]C[5]C)(OC)(H)2	C(NCH)(OC)(O)	117.9165	0.964	2	117.9165	0.929	2	115.7967	1.637	49	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	N[5]-3:O-2:O-1:	O(CC[5]HH)(CN[5]O)	C(C[5]C[5,6a]2H)(OC)(H)2	C(N[5]C[5]2)(OC)(O)	O(CC[5]HH)(CN[5]O)	C(C[5]C[5,6a]2H)(OC)(H)2	C(N[5]C[5]2)(OC)(O)	115.3950	1.343	4	115.3950	1.803	4	115.3950	1.803	4	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	N[6]-3:O-2:O-1:	O(CC[5]HH)(CN[6]O)	C(C[5]C[5,6a]2H)(OC)(H)2	C(N[6]C[6]2)(OC)(O)	O(CC[5]HH)(CN[6]O)	C(C[5]C[5,6a]2H)(OC)(H)2	C(N[6]C[6]2)(OC)(O)	116.8713	2.432	4	116.8713	5.916	4	116.8713	5.916	4	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6,6]-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[6,6]HH)(CCO)	C(C[6,6]C[5,6]C[6,6]C[6])(OC)(H)2	C(CCH)(OC)(O)	O(CC[6,6]HH)(CCO)	C(C[6,6]C[5,6]C[6,6]C[6])(OC)(H)2	C(CCH)(OC)(O)	116.1230	0.000	1	116.1230	0.000	1	116.1230	0.000	1	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6,6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6,6]HH)(CC[6a]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6,6]HH)(CC[6a]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.3020	0.000	1	116.3020	0.000	1	116.2927	0.701	3	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6,6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6,6]HH)(CC[6a]O)	C(C[6,6]C[3x6]C[6,6]O)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6,6]HH)(CC[6a]O)	C(C[6,6]C[3x6]C[6,6]O)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.4510	0.000	1	115.4510	0.000	1	116.2927	0.701	3	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6,6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6,6]HH)(CC[6a]O)	C(C[6,6]C[6,6]2C[6])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6,6]HH)(CC[6a]O)	C(C[6,6]C[6,6]2C[6])(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.1250	0.000	1	117.1250	0.000	1	116.2927	0.701	3	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[5,6]O[6]H)(OC)(H)2	C(CCC)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[5,6]O[6]H)(OC)(H)2	C(CCC)(OC)(O)	117.1490	0.000	1	117.1490	0.000	1	117.5577	0.216	4	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6,6]C[6]H)(OC)(H)2	C(CCH)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6,6]C[6]H)(OC)(H)2	C(CCH)(OC)(O)	118.0780	0.000	1	118.0780	0.000	1	117.5577	0.216	4	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-3:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6]O[6]H)(OC)(H)2	C(CCC)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6]O[6]H)(OC)(H)2	C(CCC)(OC)(O)	117.5020	0.453	2	117.5020	0.205	2	117.5577	0.216	4	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[5]-3:O-2:O-1:	O(CC[6]HH)(CC[5]O)	C(C[6]C[6]2C)(OC)(H)2	C(C[5]C[5]N[5])(OC)(O)	O(CC[6]HH)(CC[5]O)	C(C[6]C[6]2C)(OC)(H)2	C(C[5]C[5]N[5])(OC)(O)	117.9120	0.000	1	117.9120	0.000	1	117.9120	0.000	1	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[6]HH)(CC[5a]O)	C(C[6]C[6]2C)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	O(CC[6]HH)(CC[5a]O)	C(C[6]C[6]2C)(OC)(H)2	C(C[5a]C[5a]N[5a])(OC)(O)	113.6660	0.000	1	113.6660	0.000	1	115.0270	3.705	2	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[5a]-3:O-2:O-1:	O(CC[6]HH)(CC[5a]O)	C(C[6]C[6]S[6]H)(OC)(H)2	C(C[5a]C[5a]S[5a])(OC)(O)	O(CC[6]HH)(CC[5a]O)	C(C[6]C[6]S[6]H)(OC)(H)2	C(C[5a]C[5a]S[5a])(OC)(O)	116.3880	0.000	1	116.3880	0.000	1	115.0270	3.705	2	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[3x6]C[6]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[3x6]C[6]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.0170	0.000	1	116.0170	0.000	1	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[3x6]C[6]O)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[3x6]C[6]O)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	119.0710	0.000	1	119.0710	0.000	1	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[5,6]C[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[5,6]C[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	114.8795	0.271	2	114.8795	0.073	2	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[5,6]O[6]C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[5,6]O[6]C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.1310	0.000	1	117.1310	0.000	1	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[5,6]O[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[5,6]O[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.9275	1.904	2	116.9275	3.626	2	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6,6]C[6]C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6,6]C[6]C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.3542	1.116	5	116.3542	1.246	5	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6,6]C[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6,6]C[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.2953	0.370	3	116.2953	0.137	3	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6,6]O[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6,6]O[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.4240	0.590	2	116.4240	0.348	2	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6,6a]C[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6,6a]C[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.0990	0.000	1	116.0990	0.000	1	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2Br)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2Br)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	112.1230	0.000	1	112.1230	0.000	1	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2C)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.3414	1.477	8	117.3414	2.182	8	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2C)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2C)(OC)(H)2	C(C[6a]C[6a]N[6a])(OC)(O)	117.3090	0.000	1	117.3090	0.000	1	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.4080	1.229	4	115.4080	1.510	4	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2O)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]2O)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.9874	1.426	7	115.9874	2.035	7	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]3)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]3)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	118.7360	0.000	1	118.7360	0.000	1	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]N[6]H)(OC)(H)2	C(C[6a]C[6,6a]C[6a])(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]N[6]H)(OC)(H)2	C(C[6a]C[6,6a]C[6a])(OC)(O)	115.6100	0.000	1	115.6100	0.000	1	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]N[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]N[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.0670	0.000	1	116.0670	0.000	1	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]O[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6]O[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.5486	1.240	8	116.5486	1.537	8	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6a]C[6]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6a]C[6]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	115.7010	0.745	4	115.7010	0.555	4	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6a]O[6]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]C[6a]O[6]2)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	117.5582	1.451	6	117.5582	2.106	6	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]N[5,6]C[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]N[5,6]C[6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	120.5630	0.000	1	120.5630	0.000	1	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]HH)(CC[6a]O)	C(C[6]N[6,6a]C[6,6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]HH)(CC[6a]O)	C(C[6]N[6,6a]C[6,6]H)(OC)(H)2	C(C[6a]C[6a]2)(OC)(O)	116.8090	0.000	1	116.8090	0.000	1	116.5399	2.318	62	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CC[6]HH)(CNO)	C(C[6]C[5,6]C[6]H)(OC)(H)2	C(NC[6a]H)(OC)(O)	O(CC[6]HH)(CNO)	C(C[6]C[5,6]C[6]H)(OC)(H)2	C(NC[6a]H)(OC)(O)	115.4795	2.395	2	115.4795	5.736	2	115.4795	5.736	2	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	N[5a]-3:O-2:S-1:	O(CC[6]HH)(CN[5a]S)	C(C[6]C[5,6]O[6]H)(OC)(H)2	C(N[5a]C[5a,6a]N[5a])(OC)(S)	O(CC[6]HH)(CN[5a]S)	C(C[6]C[5,6]O[6]H)(OC)(H)2	C(N[5a]C[5a,6a]N[5a])(OC)(S)	120.0640	0.000	1	120.0640	0.000	1	120.0640	0.000	1	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	Ge-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CGeHH)(CNO)	C(GeO3)(OC)(H)2	C(NC[6]H)(OC)(O)	O(CGeHH)(CNO)	C(GeO3)(OC)(H)2	C(NC[6]H)(OC)(O)	114.3200	0.000	1	114.3200	0.000	1	114.3200	0.000	1	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	Si-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CSiHH)(CNO)	C(SiC3)(OC)(H)2	C(NHH)(OC)(O)	O(CSiHH)(CNO)	C(SiC3)(OC)(H)2	C(NHH)(OC)(O)	115.6628	1.560	9	115.6628	2.435	9	115.8236	1.961	12	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:1:	C-4:C-3:	Si-4:O-2:H-1:H-1:	N-3:O-2:O-1:	O(CSiHH)(CNO)	C(SiC3)(OC)(H)2	C(NHN)(OC)(O)	O(CSiHH)(CNO)	C(SiC3)(OC)(H)2	C(NHN)(OC)(O)	116.3060	0.760	3	116.3060	0.578	3	115.8236	1.961	12	116.2904	1.686	1442	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:N-2:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CCH)(NS)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CCH)(NS)(OC)	118.9900	0.000	1	118.9900	0.000	1	119.5630	0.657	2	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:N-2:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CHH)(NPt)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CHH)(NPt)(OC)	120.1360	0.000	1	120.1360	0.000	1	119.5630	0.657	2	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCC)(OCu)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCC)(OCu)(OC)	117.8940	1.664	5	117.8940	2.769	5	117.4517	2.138	35	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCC)(OFe)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCC)(OFe)(OC)	116.4975	1.254	2	116.4975	1.572	2	117.4517	2.138	35	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCC)(OIr)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCC)(OIr)(OC)	117.6330	1.764	2	117.6330	3.110	2	117.4517	2.138	35	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCC)(OZn)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCC)(OZn)(OC)	115.9770	0.614	4	115.9770	0.377	4	117.4517	2.138	35	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCH)(OCo)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCH)(OCo)(OC)	117.7265	0.675	2	117.7265	0.456	2	117.4517	2.138	35	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCH)(OGa)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCH)(OGa)(OC)	118.6790	0.000	1	118.6790	0.000	1	117.4517	2.138	35	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCH)(OOs)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCH)(OOs)(OC)	116.1170	0.000	1	116.1170	0.000	1	117.4517	2.138	35	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCH)(OZn)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCH)(OZn)(OC)	116.4468	0.309	4	116.4468	0.095	4	117.4517	2.138	35	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCP)(OOs)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCP)(OOs)(OC)	118.2040	0.000	1	118.2040	0.000	1	117.4517	2.138	35	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]N)(OZn)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]N)(OZn)(OC)	116.4090	0.000	1	116.4090	0.000	1	117.4517	2.138	35	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]N)(OZn)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]N)(OZn)(OC)	115.3300	0.000	1	115.3300	0.000	1	117.4517	2.138	35	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C)(OB)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C)(OB)(OC)	118.0985	3.280	2	118.0985	10.760	2	117.4517	2.138	35	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C)(OFe)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C)(OFe)(OC)	117.9732	0.351	4	117.9732	0.123	4	117.4517	2.138	35	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C)(ONi)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C)(ONi)(OC)	118.2825	1.245	2	118.2825	1.551	2	117.4517	2.138	35	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CGaP)(OC)2	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CGaP)(OC)2	119.8535	0.657	2	119.8535	0.432	2	117.4517	2.138	35	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHN)(OB)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHN)(OB)(OC)	118.8290	0.000	1	118.8290	0.000	1	117.4517	2.138	35	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:C-2:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(NCC)(CC)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(NCC)(CC)(OC)	117.9900	0.000	1	117.9900	0.000	1	117.9900	0.000	1	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:N-2:O-2:	O(CCHH)(CNN)	C(CH3)(OC)(H)2	C(NNiH)(NC)(OC)	O(CCHH)(CNN)	C(CH3)(OC)(H)2	C(NNiH)(NC)(OC)	119.2890	0.000	1	119.2890	0.000	1	119.2890	0.000	1	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-2:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NHN)(OCo)(OC)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NHN)(OCo)(OC)	117.2250	0.000	1	117.2250	0.000	1	116.9864	1.639	7	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:O-2:O-2:	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NHN)(ONi)(OC)	O(CCHH)(CNO)	C(CH3)(OC)(H)2	C(NHN)(ONi)(OC)	116.9467	1.398	6	116.9467	1.953	6	116.9864	1.639	7	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:S-2:O-2:	O(CCHH)(CNS)	C(CH3)(OC)(H)2	C(NC[6a]H)(SCu)(OC)	O(CCHH)(CNS)	C(CH3)(OC)(H)2	C(NC[6a]H)(SCu)(OC)	119.0220	0.000	1	119.0220	0.000	1	119.0220	0.000	1	117.5562	2.157	47	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:C-3:O-2:	O(CCHH)(CCC)	C(CCHH)(OC)(H)2	C(CCC)(CCH)(OC)	O(CCHH)(CCC)	C(CCHH)(OC)(H)2	C(CCC)(CCH)(OC)	122.1210	0.000	1	122.1210	0.000	1	118.5021	5.267	19	118.5094	4.960	40	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:C-3:O-2:	O(CCHH)(CCC)	C(CCHH)(OC)(H)2	C(CCC)2(OC)	O(CCHH)(CCC)	C(CCHH)(OC)(H)2	C(CCC)2(OC)	119.1090	0.668	2	119.1090	0.446	2	118.5021	5.267	19	118.5094	4.960	40	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:C-3:O-2:	O(CCHH)(CCC)	C(CCHH)(OC)(H)2	C(CCH)2(OC)	O(CCHH)(CCC)	C(CCHH)(OC)(H)2	C(CCH)2(OC)	118.2475	1.681	2	118.2475	2.825	2	118.5021	5.267	19	118.5094	4.960	40	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:C-3:O-2:	O(CCHH)(CCC)	C(CH3)(OC)(H)2	C(CCC)2(OC)	O(CCHH)(CCC)	C(CH3)(OC)(H)2	C(CCC)2(OC)	118.9939	1.757	10	118.9939	3.087	10	118.5021	5.267	19	118.5094	4.960	40	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:C-3:O-2:	O(CCHH)(CCC)	C(CH3)(OC)(H)2	C(CC[5]H)(CCH)(OC)	O(CCHH)(CCC)	C(CH3)(OC)(H)2	C(CC[5]H)(CCH)(OC)	118.4910	0.000	1	118.4910	0.000	1	118.5021	5.267	19	118.5094	4.960	40	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:C-3:O-2:	O(CCHH)(CCC)	C(CH3)(OC)(H)2	C(CC[6a]H)(CCN)(OC)	O(CCHH)(CCC)	C(CH3)(OC)(H)2	C(CC[6a]H)(CCN)(OC)	116.9700	0.000	1	116.9700	0.000	1	118.5021	5.267	19	118.5094	4.960	40	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:C-3:O-2:	O(CCHH)(CCC)	C(CHHO)(OC)(H)2	C(CCC)2(OC)	O(CCHH)(CCC)	C(CHHO)(OC)(H)2	C(CCC)2(OC)	117.4270	0.000	1	117.4270	0.000	1	118.5021	5.267	19	118.5094	4.960	40	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:C-3:O-2:	O(CCHH)(CCC)	C(CHHO)(OC)(H)2	C(CCO)(CNO)(OC)	O(CCHH)(CCC)	C(CHHO)(OC)(H)2	C(CCO)(CNO)(OC)	111.8790	0.000	1	111.8790	0.000	1	118.5021	5.267	19	118.5094	4.960	40	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:N-3:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CCH)(NCS)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CCH)(NCS)(OC)	116.3505	0.344	2	116.3505	0.119	2	116.5836	1.295	5	118.5094	4.960	40	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:N-3:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CCrC)(NCC)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CCrC)(NCC)(OC)	118.3960	0.000	1	118.3960	0.000	1	116.5836	1.295	5	118.5094	4.960	40	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-3:N-3:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CGaP)(NCC)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CGaP)(NCC)(OC)	115.9105	0.872	2	115.9105	0.760	2	116.5836	1.295	5	118.5094	4.960	40	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:C-3:O-2:	O(CCHH)(CCN)	C(CCHH)(OC)(H)2	C(NCoO)(CNO)(OC)	O(CCHH)(CCN)	C(CCHH)(OC)(H)2	C(NCoO)(CNO)(OC)	121.7155	1.269	2	121.7155	1.611	2	120.9335	1.377	4	118.5094	4.960	40	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:C-3:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(NC[6a]Rh)(CCH)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(NC[6a]Rh)(CCH)(OC)	120.1515	0.271	2	120.1515	0.073	2	120.9335	1.377	4	118.5094	4.960	40	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:N-3:O-2:	O(CCHH)(CNN)	C(CH3)(OC)(H)2	C(NCuC)2(OC)	O(CCHH)(CNN)	C(CH3)(OC)(H)2	C(NCuC)2(OC)	113.2370	0.000	1	113.2370	0.000	1	118.4391	4.652	11	118.5094	4.960	40	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:N-3:O-2:	O(CCHH)(CNN)	C(CH3)(OC)(H)2	C(NCuH)(NCH)(OC)	O(CCHH)(CNN)	C(CH3)(OC)(H)2	C(NCuH)(NCH)(OC)	118.9593	1.364	10	118.9593	1.861	10	118.4391	4.652	11	118.5094	4.960	40	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:3:2:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-3:C-3:O-2:	O(CC[6]HH)(CCC)	C(C[6]C[6,6a]C[6,6]H)(OC)(H)2	C(CCH)(COO)(OC)	O(CC[6]HH)(CCC)	C(C[6]C[6,6a]C[6,6]H)(OC)(H)2	C(CCH)(COO)(OC)	119.3530	0.000	1	119.3530	0.000	1	119.3530	0.000	1	118.5094	4.960	40	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:4:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:C-4:O-2:	O(CCHH)(CCN)	C(CCHH)(OC)(H)2	C(NB[3x3,3x5,12x6]H)(CCHH)(OC)	O(CCHH)(CCN)	C(CCHH)(OC)(H)2	C(NB[3x3,3x5,12x6]H)(CCHH)(OC)	120.8930	0.000	1	120.8930	0.000	1	120.6988	0.224	4	120.6988	0.224	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:4:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:C-4:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(NB[3x3,3x5,12x6]H)(CCHH)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(NB[3x3,3x5,12x6]H)(CCHH)(OC)	120.0050	0.000	1	120.0050	0.000	1	120.6988	0.224	4	120.6988	0.224	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	3:4:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	N-3:C-4:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(NReH)(CH3)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(NReH)(CH3)(OC)	120.9485	0.170	2	120.9485	0.029	2	120.6988	0.224	4	120.6988	0.224	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:H-1:	O(CCHH)(CCH)	C(CH3)(OC)(H)2	C(CH3)(OC)(H)	O(CCHH)(CCH)	C(CH3)(OC)(H)2	C(CH3)(OC)(H)	114.1111	3.201	7	114.1111	10.245	7	113.2253	7.312	13	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:H-1:	O(CCHH)(CCH)	C(CHHO)(OC)(H)2	C(CHHO)(OC)(H)	O(CCHH)(CCH)	C(CHHO)(OC)(H)2	C(CHHO)(OC)(H)	112.1918	1.695	6	112.1918	2.874	6	113.2253	7.312	13	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC3)(OC)(H)2	C(CCCH)(OC)(O)	O(CCHH)(CCO)	C(CC3)(OC)(H)2	C(CCCH)(OC)(O)	116.5150	0.000	1	116.5150	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC3)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CC3)(OC)(H)2	C(CCHH)(OC)(O)	118.3811	0.880	8	118.3811	0.775	8	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC3)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CC3)(OC)(H)2	C(CH3)(OC)(O)	118.2280	0.000	1	118.2280	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCCH)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CCCH)(OC)(H)2	C(CCHH)(OC)(O)	115.7214	1.211	7	115.7214	1.466	7	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCCH)(OC)(H)2	C(CCHN)(OC)(O)	O(CCHH)(CCO)	C(CCCH)(OC)(H)2	C(CCHN)(OC)(O)	118.5230	0.000	1	118.5230	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCCH)(OC)(H)2	C(CCHO)(OC)(O)	O(CCHH)(CCO)	C(CCCH)(OC)(H)2	C(CCHO)(OC)(O)	114.2550	0.000	1	114.2550	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCCH)(OC)(H)2	C(CC[6a]CO)(OC)(O)	O(CCHH)(CCO)	C(CCCH)(OC)(H)2	C(CC[6a]CO)(OC)(O)	116.5380	0.000	1	116.5380	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCCH)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CCCH)(OC)(H)2	C(CH3)(OC)(O)	116.7090	0.289	3	116.7090	0.084	3	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCCN)(OC)(H)2	C(CC[6a]HN)(OC)(O)	O(CCHH)(CCO)	C(CCCN)(OC)(H)2	C(CC[6a]HN)(OC)(O)	116.0615	1.671	2	116.0615	2.792	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCCH)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCCH)(OC)(O)	117.3600	1.392	2	117.3600	1.937	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCHH)(OC)(O)	116.5880	1.106	29	116.5880	1.224	29	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCHN)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCHN)(OC)(O)	117.2437	0.836	6	117.2437	0.698	6	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCHO)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCHO)(OC)(O)	117.2706	0.695	9	117.2706	0.483	9	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCHS)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCHS)(OC)(O)	115.0500	0.359	4	115.0500	0.129	4	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[5a]HH)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[5a]HH)(OC)(O)	116.4363	1.142	6	116.4363	1.304	6	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6]HH)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6]HH)(OC)(O)	117.8210	0.000	1	117.8210	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6a]2H)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6a]2H)(OC)(O)	115.9950	0.000	1	115.9950	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6a]CH)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6a]CH)(OC)(O)	117.9720	2.719	6	117.9720	7.394	6	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6a]FF)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6a]FF)(OC)(O)	117.2940	0.000	1	117.2940	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6a]HH)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6a]HH)(OC)(O)	115.9020	0.000	1	115.9020	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6a]HN)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6a]HN)(OC)(O)	117.2190	0.000	1	117.2190	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6a]N[6]H)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CC[6a]N[6]H)(OC)(O)	115.8220	0.000	1	115.8220	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CClHH)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CClHH)(OC)(O)	116.7530	0.000	1	116.7530	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CH3)(OC)(O)	116.3483	0.452	7	116.3483	0.204	7	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CHHN)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CHHN)(OC)(O)	116.6113	1.342	3	116.6113	1.800	3	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CHHO)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CHHO)(OC)(O)	115.0330	0.310	2	115.0330	0.096	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CHHS)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CHHS)(OC)(O)	117.9685	1.264	2	117.9685	1.597	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CN[5]HH)(OC)(O)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CN[5]HH)(OC)(O)	115.8287	1.070	3	115.8287	1.145	3	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHN)(OC)(H)2	C(CCCH)(OC)(O)	O(CCHH)(CCO)	C(CCHN)(OC)(H)2	C(CCCH)(OC)(O)	116.7330	0.000	1	116.7330	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHN)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CCHN)(OC)(H)2	C(CCHH)(OC)(O)	117.2753	0.892	3	117.2753	0.795	3	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHN)(OC)(H)2	C(CCHN)(OC)(O)	O(CCHH)(CCO)	C(CCHN)(OC)(H)2	C(CCHN)(OC)(O)	118.2820	0.000	1	118.2820	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHN)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CCHN)(OC)(H)2	C(CH3)(OC)(O)	115.6462	0.932	4	115.6462	0.869	4	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHO)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CCHO)(OC)(H)2	C(CCHH)(OC)(O)	115.7678	0.672	4	115.7678	0.451	4	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHO)(OC)(H)2	C(CC[3]HH)(OC)(O)	O(CCHH)(CCO)	C(CCHO)(OC)(H)2	C(CC[3]HH)(OC)(O)	114.0450	0.000	1	114.0450	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCHO)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CCHO)(OC)(H)2	C(CH3)(OC)(O)	116.9030	1.003	24	116.9030	1.007	24	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[3]HH)(OC)(H)2	C(CC[6a]FF)(OC)(O)	O(CCHH)(CCO)	C(CC[3]HH)(OC)(H)2	C(CC[6a]FF)(OC)(O)	117.6555	0.165	2	117.6555	0.027	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[5]CH)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CC[5]CH)(OC)(H)2	C(CH3)(OC)(O)	117.0065	0.946	4	117.0065	0.895	4	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[5]CO)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CC[5]CO)(OC)(H)2	C(CH3)(OC)(O)	114.3290	0.000	1	114.3290	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[5]HH)(OC)(H)2	C(CC3)(OC)(O)	O(CCHH)(CCO)	C(CC[5]HH)(OC)(H)2	C(CC3)(OC)(O)	116.1490	0.071	2	116.1490	0.005	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[5]HH)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CC[5]HH)(OC)(H)2	C(CH3)(OC)(O)	115.0440	0.816	2	115.0440	0.666	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[5]HO)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CC[5]HO)(OC)(H)2	C(CH3)(OC)(O)	116.2680	1.416	7	116.2680	2.004	7	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[5a]HH)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CC[5a]HH)(OC)(H)2	C(CH3)(OC)(O)	118.2150	0.000	1	118.2150	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6]CH)(OC)(H)2	C(CC3)(OC)(O)	O(CCHH)(CCO)	C(CC[6]CH)(OC)(H)2	C(CC3)(OC)(O)	117.8360	0.750	2	117.8360	0.562	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6]HH)(OC)(H)2	C(CC3)(OC)(O)	O(CCHH)(CCO)	C(CC[6]HH)(OC)(H)2	C(CC3)(OC)(O)	115.9277	1.243	3	115.9277	1.545	3	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6]HH)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CC[6]HH)(OC)(H)2	C(CCHH)(OC)(O)	117.1575	0.018	2	117.1575	0.000	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6]HO)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CC[6]HO)(OC)(H)2	C(CH3)(OC)(O)	117.7260	1.964	2	117.7260	3.859	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CC[6a]CH)(OC)(H)2	C(CCHH)(OC)(O)	121.4610	0.000	1	121.4610	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6a]HH)(OC)(H)2	C(CC[3,6]HO)(OC)(O)	O(CCHH)(CCO)	C(CC[6a]HH)(OC)(H)2	C(CC[3,6]HO)(OC)(O)	117.3340	0.000	1	117.3340	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6a]HH)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CC[6a]HH)(OC)(H)2	C(CH3)(OC)(O)	119.1080	0.000	1	119.1080	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6a]HN)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CC[6a]HN)(OC)(H)2	C(CH3)(OC)(O)	117.7410	0.000	1	117.7410	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6a]HO)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CC[6a]HO)(OC)(H)2	C(CH3)(OC)(O)	118.6630	0.000	1	118.6630	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CC[6a]N[4]H)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CC[6a]N[4]H)(OC)(H)2	C(CH3)(OC)(O)	116.9180	0.000	1	116.9180	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCl3)(OC)(H)2	C(CCHN)(OC)(O)	O(CCHH)(CCO)	C(CCl3)(OC)(H)2	C(CCHN)(OC)(O)	115.5620	0.000	1	115.5620	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCl3)(OC)(H)2	C(CC[6a]CH)(OC)(O)	O(CCHH)(CCO)	C(CCl3)(OC)(H)2	C(CC[6a]CH)(OC)(O)	118.4300	0.000	1	118.4300	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CClHH)(OC)(H)2	C(CC[6a]N[6]H)(OC)(O)	O(CCHH)(CCO)	C(CClHH)(OC)(H)2	C(CC[6a]N[6]H)(OC)(O)	116.7190	0.000	1	116.7190	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCo2C)(OC)(H)2	C(CBrCC)(OC)(O)	O(CCHH)(CCO)	C(CCo2C)(OC)(H)2	C(CBrCC)(OC)(O)	116.2867	1.122	3	116.2867	1.258	3	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CCo2C)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CCo2C)(OC)(H)2	C(CH3)(OC)(O)	116.9735	0.490	2	116.9735	0.240	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CF3)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CF3)(OC)(H)2	C(CCHH)(OC)(O)	116.1195	1.357	2	116.1195	1.841	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CF3)(OC)(H)2	C(CCHP)(OC)(O)	O(CCHH)(CCO)	C(CF3)(OC)(H)2	C(CCHP)(OC)(O)	117.7160	0.000	1	117.7160	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CF3)(OC)(H)2	C(CC[5]HH)(OC)(O)	O(CCHH)(CCO)	C(CF3)(OC)(H)2	C(CC[5]HH)(OC)(O)	117.0570	0.170	2	117.0570	0.029	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CF3)(OC)(H)2	C(CC[6a]CH)(OC)(O)	O(CCHH)(CCO)	C(CF3)(OC)(H)2	C(CC[6a]CH)(OC)(O)	116.7468	0.280	4	116.7468	0.078	4	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CB[4x3,4,5x5,21x6]CoH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CB[4x3,4,5x5,21x6]CoH)(OC)(O)	118.2670	0.000	1	118.2670	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CBrCF)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CBrCF)(OC)(O)	117.3060	0.000	1	117.3060	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC3)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC3)(OC)(O)	116.5393	1.181	43	116.5393	1.395	43	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCCF)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCCF)(OC)(O)	114.8120	1.129	2	114.8120	1.274	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCCH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCCH)(OC)(O)	116.5963	1.114	105	116.5963	1.242	105	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCCN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCCN)(OC)(O)	115.3795	3.219	15	115.3795	10.363	15	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCCO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCCO)(OC)(O)	116.6174	1.054	17	116.6174	1.112	17	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCCS)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCCS)(OC)(O)	116.2080	0.000	1	116.2080	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCFF)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCFF)(OC)(O)	116.6931	1.309	29	116.6931	1.713	29	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCFN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCFN)(OC)(O)	116.3280	0.000	1	116.3280	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCHH)(OC)(O)	116.6622	1.339	116	116.6622	1.794	116	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCHI)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCHI)(OC)(O)	112.9370	0.000	1	112.9370	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCHN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCHN)(OC)(O)	116.5010	1.373	84	116.5010	1.884	84	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCHO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCHO)(OC)(O)	116.3410	1.006	27	116.3410	1.012	27	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCHS)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCHS)(OC)(O)	116.7378	0.516	4	116.7378	0.266	4	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCOO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCOO)(OC)(O)	116.6273	0.300	4	116.6273	0.090	4	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[3]HH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[3]HH)(OC)(O)	116.8580	0.914	2	116.8580	0.835	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[3]HN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[3]HN)(OC)(O)	117.0080	0.840	3	117.0080	0.706	3	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[3]HO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[3]HO)(OC)(O)	115.0480	0.000	1	115.0480	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[4]CH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[4]CH)(OC)(O)	117.4390	0.802	2	117.4390	0.643	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[4]HO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[4]HO)(OC)(O)	117.7010	0.000	1	117.7010	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5,5]HH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5,5]HH)(OC)(O)	117.0880	0.000	1	117.0880	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5,6,6]HH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5,6,6]HH)(OC)(O)	117.3230	1.369	6	117.3230	1.875	6	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]CC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]CC)(OC)(O)	117.1190	0.349	2	117.1190	0.122	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]CH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]CH)(OC)(O)	116.3141	0.797	16	116.3141	0.636	16	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]CN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]CN)(OC)(O)	115.5330	1.823	3	115.5330	3.322	3	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]CO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]CO)(OC)(O)	117.0650	0.380	4	117.0650	0.144	4	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]C[6]H)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]C[6]H)(OC)(O)	118.7480	0.000	1	118.7480	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]FF)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]FF)(OC)(O)	115.6460	1.002	4	115.6460	1.004	4	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]HH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]HH)(OC)(O)	116.3478	1.229	56	116.3478	1.512	56	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]HN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]HN)(OC)(O)	115.9277	1.730	3	115.9277	2.992	3	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]HO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5]HO)(OC)(O)	114.9982	0.657	4	114.9982	0.432	4	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]2H)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]2H)(OC)(O)	117.2420	0.000	1	117.2420	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]CC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]CC)(OC)(O)	116.2330	0.694	2	116.2330	0.482	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]CH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]CH)(OC)(O)	116.6303	0.809	18	116.6303	0.654	18	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]CO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]CO)(OC)(O)	116.7607	0.314	3	116.7607	0.099	3	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]C[5]H)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]C[5]H)(OC)(O)	116.3440	0.000	1	116.3440	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]C[5]O)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]C[5]O)(OC)(O)	116.0730	0.000	1	116.0730	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]C[6a]H)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]C[6a]H)(OC)(O)	116.1480	0.000	1	116.1480	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]FF)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]FF)(OC)(O)	116.4270	0.000	1	116.4270	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]HH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]HH)(OC)(O)	116.5847	0.618	25	116.5847	0.383	25	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]HN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]HN)(OC)(O)	117.8800	0.000	1	117.8800	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]HO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[5a]HO)(OC)(O)	116.3760	1.097	2	116.3760	1.204	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6,6]CH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6,6]CH)(OC)(O)	114.4340	0.000	1	114.4340	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6,6]HO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6,6]HO)(OC)(O)	117.5470	0.000	1	117.5470	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]2O)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]2O)(OC)(O)	116.7740	0.000	1	116.7740	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]CC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]CC)(OC)(O)	115.9497	0.898	4	115.9497	0.806	4	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]CH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]CH)(OC)(O)	116.4843	0.781	10	116.4843	0.609	10	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]CO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]CO)(OC)(O)	116.9330	0.945	5	116.9330	0.893	5	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]FF)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]FF)(OC)(O)	116.8250	0.000	1	116.8250	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]HH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]HH)(OC)(O)	116.5335	0.992	73	116.5335	0.985	73	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]HN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]HN)(OC)(O)	117.1770	1.576	3	117.1770	2.484	3	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]HO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]HO)(OC)(O)	116.6967	0.722	4	116.6967	0.521	4	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]NiH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]NiH)(OC)(O)	116.6425	0.233	2	116.6425	0.054	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]2H)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]2H)(OC)(O)	117.1130	0.665	2	117.1130	0.442	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]2N)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]2N)(OC)(O)	115.8130	0.918	2	115.8130	0.842	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]CC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]CC)(OC)(O)	117.2609	1.100	8	117.2609	1.209	8	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]CF)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]CF)(OC)(O)	115.8345	1.043	2	115.8345	1.088	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]CH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]CH)(OC)(O)	116.8875	1.031	37	116.8875	1.064	37	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]CN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]CN)(OC)(O)	116.1024	0.489	5	116.1024	0.240	5	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]CO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]CO)(OC)(O)	117.0607	0.797	8	117.0607	0.635	8	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]CS)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]CS)(OC)(O)	116.8900	0.000	1	116.8900	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C[5]H)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C[5]H)(OC)(O)	116.6256	0.418	5	116.6256	0.175	5	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C[5]N)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C[5]N)(OC)(O)	117.5600	0.000	1	117.5600	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C[5]O)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C[5]O)(OC)(O)	116.7454	0.947	7	116.7454	0.897	7	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C[5]Pd)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C[5]Pd)(OC)(O)	116.5350	2.181	2	116.5350	4.756	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C[6]H)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]C[6]H)(OC)(O)	116.1475	0.073	2	116.1475	0.005	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]FF)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]FF)(OC)(O)	116.5649	0.739	8	116.5649	0.546	8	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]FH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]FH)(OC)(O)	116.1570	0.000	1	116.1570	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]HH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]HH)(OC)(O)	116.7243	1.413	22	116.7243	1.995	22	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]HN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]HN)(OC)(O)	116.3166	1.143	5	116.3166	1.306	5	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]HP)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]HP)(OC)(O)	117.0610	0.000	1	117.0610	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]HS)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]HS)(OC)(O)	116.5390	0.000	1	116.5390	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]OO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]OO)(OC)(O)	116.9880	0.000	1	116.9880	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]PdC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]PdC)(OC)(O)	116.5640	0.000	1	116.5640	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]PdH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6a]PdH)(OC)(O)	113.6650	0.000	1	113.6650	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCoCC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCoCC)(OC)(O)	117.4480	0.000	1	117.4480	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCoCH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCoCH)(OC)(O)	116.5745	1.119	6	116.5745	1.252	6	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCoHH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCoHH)(OC)(O)	116.2190	0.000	1	116.2190	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCoHO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCoHO)(OC)(O)	115.2937	1.141	3	115.2937	1.302	3	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCoHS)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCoHS)(OC)(O)	115.8570	1.884	3	115.8570	3.548	3	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CH3)(OC)(O)	116.7777	3.201	256	116.7777	10.248	256	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHHN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHHN)(OC)(O)	116.3845	1.415	71	116.3845	2.003	71	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHHO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHHO)(OC)(O)	116.9991	1.081	46	116.9991	1.168	46	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHHP)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHHP)(OC)(O)	117.7130	1.083	2	117.7130	1.174	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHHS)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHHS)(OC)(O)	116.1569	1.293	30	116.1569	1.672	30	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHNN)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHNN)(OC)(O)	115.7340	0.000	1	115.7340	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CIrCH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CIrCH)(OC)(O)	116.2320	0.000	1	116.2320	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CMoHH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CMoHH)(OC)(O)	117.2250	0.000	1	117.2250	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5]CH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5]CH)(OC)(O)	116.6110	1.053	6	116.6110	1.109	6	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5]HH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5]HH)(OC)(O)	116.4073	0.927	21	116.4073	0.860	21	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5a]2H)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5a]2H)(OC)(O)	118.3890	0.000	1	118.3890	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5a]CH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5a]CH)(OC)(O)	117.3680	0.000	1	117.3680	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5a]HH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[5a]HH)(OC)(O)	116.4105	0.831	44	116.4105	0.691	44	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[6]CH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[6]CH)(OC)(O)	116.5667	0.272	3	116.5667	0.074	3	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[6]HH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[6]HH)(OC)(O)	116.5091	1.256	16	116.5091	1.576	16	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[6a]HH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CN[6a]HH)(OC)(O)	116.8012	1.048	11	116.8012	1.099	11	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CNiCH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CNiCH)(OC)(O)	116.5235	0.569	2	116.5235	0.324	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(COsCH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(COsCH)(OC)(O)	116.8770	0.000	1	116.8770	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CPdCC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CPdCC)(OC)(O)	116.7750	0.000	1	116.7750	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CPdCH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CPdCH)(OC)(O)	116.5010	0.745	4	116.5010	0.555	4	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CPdFF)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CPdFF)(OC)(O)	116.8485	0.293	2	116.8485	0.086	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CPdHO)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CPdHO)(OC)(O)	116.8820	0.000	1	116.8820	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CRuCC)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CRuCC)(OC)(O)	117.0120	0.000	1	117.0120	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CRuCH)(OC)(O)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CRuCH)(OC)(O)	116.8940	0.000	1	116.8940	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CHHN)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CHHN)(OC)(H)2	C(CCHH)(OC)(O)	116.9299	1.876	13	116.9299	3.519	13	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CHHN)(OC)(H)2	C(CC[6a]2C)(OC)(O)	O(CCHH)(CCO)	C(CHHN)(OC)(H)2	C(CC[6a]2C)(OC)(O)	117.1070	0.000	1	117.1070	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CHHN)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CHHN)(OC)(H)2	C(CH3)(OC)(O)	117.4740	1.883	11	117.4740	3.544	11	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CHHN)(OC)(H)2	C(CHHO)(OC)(O)	O(CCHH)(CCO)	C(CHHN)(OC)(H)2	C(CHHO)(OC)(O)	116.8485	0.795	2	116.8485	0.633	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CHHO)(OC)(H)2	C(CCHI)(OC)(O)	O(CCHH)(CCO)	C(CHHO)(OC)(H)2	C(CCHI)(OC)(O)	116.2390	0.000	1	116.2390	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CHHO)(OC)(H)2	C(CCHO)(OC)(O)	O(CCHH)(CCO)	C(CHHO)(OC)(H)2	C(CCHO)(OC)(O)	115.5960	0.115	2	115.5960	0.013	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CHHO)(OC)(H)2	C(CC[6a]HH)(OC)(O)	O(CCHH)(CCO)	C(CHHO)(OC)(H)2	C(CC[6a]HH)(OC)(O)	117.5560	0.000	1	117.5560	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CHHO)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CHHO)(OC)(H)2	C(CH3)(OC)(O)	116.2640	0.000	1	116.2640	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CHHO)(OC)(H)2	C(CN[6]CH)(OC)(O)	O(CCHH)(CCO)	C(CHHO)(OC)(H)2	C(CN[6]CH)(OC)(O)	117.2320	0.000	1	117.2320	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CHHP)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CHHP)(OC)(H)2	C(CH3)(OC)(O)	114.7955	0.039	2	114.7955	0.002	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CHHS)(OC)(H)2	C(CHHO)(OC)(O)	O(CCHH)(CCO)	C(CHHS)(OC)(H)2	C(CHHO)(OC)(O)	116.8630	0.324	2	116.8630	0.105	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CN3)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CN3)(OC)(H)2	C(CCHH)(OC)(O)	117.8810	0.000	1	117.8810	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CN[3x6]HH)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CN[3x6]HH)(OC)(H)2	C(CH3)(OC)(O)	119.7460	0.000	1	119.7460	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CN[5]CC)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CN[5]CC)(OC)(H)2	C(CH3)(OC)(O)	116.4870	0.000	1	116.4870	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CN[5]CH)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CN[5]CH)(OC)(H)2	C(CH3)(OC)(O)	115.0485	3.720	2	115.0485	13.839	2	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CN[5]HH)(OC)(H)2	C(CN[5a]HH)(OC)(O)	O(CCHH)(CCO)	C(CN[5]HH)(OC)(H)2	C(CN[5a]HH)(OC)(O)	115.6540	0.000	1	115.6540	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CN[6]HH)(OC)(H)2	C(CCHH)(OC)(O)	O(CCHH)(CCO)	C(CN[6]HH)(OC)(H)2	C(CCHH)(OC)(O)	118.8090	0.000	1	118.8090	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CN[6a]HH)(OC)(H)2	C(CH3)(OC)(O)	O(CCHH)(CCO)	C(CN[6a]HH)(OC)(H)2	C(CH3)(OC)(O)	115.3280	0.000	1	115.3280	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CSiHH)(OC)(H)2	C(CCCN)(OC)(O)	O(CCHH)(CCO)	C(CSiHH)(OC)(H)2	C(CCCN)(OC)(O)	113.2680	0.000	1	113.2680	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CCHH)(CCO)	C(CSiHH)(OC)(H)2	C(CC[6]CH)(OC)(O)	O(CCHH)(CCO)	C(CSiHH)(OC)(H)2	C(CC[6]CH)(OC)(O)	116.6120	0.000	1	116.6120	0.000	1	116.6130	2.923	1629	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:S-1:	O(CCHH)(CCS)	C(CCHN)(OC)(H)2	C(CC3)(OC)(S)	O(CCHH)(CCS)	C(CCHN)(OC)(H)2	C(CC3)(OC)(S)	120.2690	0.578	2	120.2690	0.335	2	120.2690	0.335	2	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[3,5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[3,5]HH)(CCO)	C(C[3,5]C[3,5]C[3]C[5])(OC)(H)2	C(CC[6a]CO)(OC)(O)	O(CC[3,5]HH)(CCO)	C(C[3,5]C[3,5]C[3]C[5])(OC)(H)2	C(CC[6a]CO)(OC)(O)	117.3340	0.000	1	117.3340	0.000	1	117.3340	0.000	1	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[3,6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[3,6]HH)(CCO)	C(C[3,6]C[3,6]C[6]O[3])(OC)(H)2	C(CH3)(OC)(O)	O(CC[3,6]HH)(CCO)	C(C[3,6]C[3,6]C[6]O[3])(OC)(H)2	C(CH3)(OC)(O)	116.3740	0.000	1	116.3740	0.000	1	116.3740	0.000	1	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[3]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[3]HH)(CCO)	C(C[3]C[3]2H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[3]HH)(CCO)	C(C[3]C[3]2H)(OC)(H)2	C(CH3)(OC)(O)	116.1760	0.000	1	116.1760	0.000	1	116.1760	0.000	1	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[3]-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[3]HH)(CC[3]O)	C(C[3]C[3]O[3]H)(OC)(H)2	C(C[3]C[3]O[3]C)(OC)(O)	O(CC[3]HH)(CC[3]O)	C(C[3]C[3]O[3]H)(OC)(H)2	C(C[3]C[3]O[3]C)(OC)(O)	116.9698	0.844	5	116.9698	0.712	5	116.9698	0.712	5	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[3x6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[3x6]HH)(CCO)	C(C[3x6]C[6,6,6a]2C[6,6])(OC)(H)2	C(CCHN)(OC)(O)	O(CC[3x6]HH)(CCO)	C(C[3x6]C[6,6,6a]2C[6,6])(OC)(H)2	C(CCHN)(OC)(O)	115.1610	0.000	1	115.1610	0.000	1	116.4800	3.480	2	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[3x6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[3x6]HH)(CCO)	C(C[3x6]C[6,6]3)(OC)(H)2	C(CHHO)(OC)(O)	O(CC[3x6]HH)(CCO)	C(C[3x6]C[6,6]3)(OC)(H)2	C(CHHO)(OC)(O)	117.7990	0.000	1	117.7990	0.000	1	116.4800	3.480	2	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[4,5]-4:O-2:H-1:H-1:	C[4]-4:O-2:O-1:	O(CC[4,5]HH)(CC[4]O)	C(C[4,5]C[4,5]O[4]O[5])(OC)(H)2	C(C[4]C[4,5]C[6a]O[4])(OC)(O)	O(CC[4,5]HH)(CC[4]O)	C(C[4,5]C[4,5]O[4]O[5])(OC)(H)2	C(C[4]C[4,5]C[6a]O[4])(OC)(O)	116.1235	0.046	2	116.1235	0.002	2	116.1235	0.002	2	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[4,6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[4,6]HH)(CCO)	C(C[4,6]C[4,6]C[6]N[4])(OC)(H)2	C(CC3)(OC)(O)	O(CC[4,6]HH)(CCO)	C(C[4,6]C[4,6]C[6]N[4])(OC)(H)2	C(CC3)(OC)(O)	117.2100	0.000	1	117.2100	0.000	1	117.2100	0.000	1	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[4]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[4]HH)(CCO)	C(C[4]C[4]2H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[4]HH)(CCO)	C(C[4]C[4]2H)(OC)(H)2	C(CH3)(OC)(O)	118.1700	0.000	1	118.1700	0.000	1	116.8337	2.373	3	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[4]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[4]HH)(CCO)	C(C[4]C[4]N[4]H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[4]HH)(CCO)	C(C[4]C[4]N[4]H)(OC)(H)2	C(CH3)(OC)(O)	115.1490	0.000	1	115.1490	0.000	1	116.8337	2.373	3	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[4]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[4]HH)(CCO)	C(C[4]C[4]O[4]H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[4]HH)(CCO)	C(C[4]C[4]O[4]H)(OC)(H)2	C(CH3)(OC)(O)	117.1820	0.000	1	117.1820	0.000	1	116.8337	2.373	3	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5,5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5,5]HH)(CCO)	C(C[5,5]C[5,5,6]2C)(OC)(H)2	C(CN[5]HH)(OC)(O)	O(CC[5,5]HH)(CCO)	C(C[5,5]C[5,5,6]2C)(OC)(H)2	C(CN[5]HH)(OC)(O)	115.1955	0.326	2	115.1955	0.106	2	116.2460	1.840	4	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5,5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5,5]HH)(CCO)	C(C[5,5]N[5,5,6]C[5]2)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5,5]HH)(CCO)	C(C[5,5]N[5,5,6]C[5]2)(OC)(H)2	C(CH3)(OC)(O)	117.2965	0.999	2	117.2965	0.998	2	116.2460	1.840	4	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5,5]-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5,5]HH)(CC[5]O)	C(C[5,5]C[3x5,6]2O)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	O(CC[5,5]HH)(CC[5]O)	C(C[5,5]C[3x5,6]2O)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	117.4505	0.153	2	117.4505	0.024	2	117.4505	0.024	2	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5,6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5,6]HH)(CCO)	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5,6]HH)(CCO)	C(C[5,6]C[5,5,6,6]C[5,6]C)(OC)(H)2	C(CH3)(OC)(O)	115.7500	0.000	1	115.7500	0.000	1	116.6392	0.620	6	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5,6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5,6]HH)(CCO)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C(CCHH)(OC)(O)	O(CC[5,6]HH)(CCO)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C(CCHH)(OC)(O)	115.7590	0.000	1	115.7590	0.000	1	116.6392	0.620	6	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5,6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5,6]HH)(CCO)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5,6]HH)(CCO)	C(C[5,6]C[5,5,6]C[5,6]H)(OC)(H)2	C(CH3)(OC)(O)	116.6605	0.196	2	116.6605	0.038	2	116.6392	0.620	6	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5,6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5,6]HH)(CCO)	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	C(CH3)(OC)(O)	O(CC[5,6]HH)(CCO)	C(C[5,6]C[5,6]C[5]C[6])(OC)(H)2	C(CH3)(OC)(O)	117.5025	0.074	2	117.5025	0.006	2	116.6392	0.620	6	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[3x5]C[5]C)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[3x5]C[5]C)(OC)(H)2	C(CH3)(OC)(O)	118.3870	0.000	1	118.3870	0.000	1	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[4,5]O[5]H)(OC)(H)2	C(CC3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[4,5]O[5]H)(OC)(H)2	C(CC3)(OC)(O)	118.0550	0.000	1	118.0550	0.000	1	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[4,5]O[5]H)(OC)(H)2	C(CCHH)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[4,5]O[5]H)(OC)(H)2	C(CCHH)(OC)(O)	115.7660	0.000	1	115.7660	0.000	1	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5,5,6]O[5]H)(OC)(H)2	C(CCHH)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5,5,6]O[5]H)(OC)(H)2	C(CCHH)(OC)(O)	114.6680	0.000	1	114.6680	0.000	1	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5,5]O[5]H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5,5]O[5]H)(OC)(H)2	C(CH3)(OC)(O)	117.2405	0.499	2	117.2405	0.249	2	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5,6]O[5]H)(OC)(H)2	C(CCHH)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5,6]O[5]H)(OC)(H)2	C(CCHH)(OC)(O)	116.9850	0.000	1	116.9850	0.000	1	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5,6]O[5]H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5,6]O[5]H)(OC)(H)2	C(CH3)(OC)(O)	118.8830	0.000	1	118.8830	0.000	1	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5,6a]O[5]H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5,6a]O[5]H)(OC)(H)2	C(CH3)(OC)(O)	114.8970	0.000	1	114.8970	0.000	1	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]2Fe)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]2Fe)(OC)(H)2	C(CH3)(OC)(O)	117.0600	0.000	1	117.0600	0.000	1	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]2H)(OC)(H)2	C(CC3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]2H)(OC)(H)2	C(CC3)(OC)(O)	120.0550	0.000	1	120.0550	0.000	1	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]2H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]2H)(OC)(H)2	C(CH3)(OC)(O)	119.0880	0.000	1	119.0880	0.000	1	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]2Ir)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]2Ir)(OC)(H)2	C(CH3)(OC)(O)	115.5210	0.270	2	115.5210	0.073	2	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]2O)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]2O)(OC)(H)2	C(CH3)(OC)(O)	118.2500	0.000	1	118.2500	0.000	1	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]2Rh)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]2Rh)(OC)(H)2	C(CH3)(OC)(O)	110.6150	0.000	1	110.6150	0.000	1	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]2Ru)(OC)(H)2	C(CCHN)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]2Ru)(OC)(H)2	C(CCHN)(OC)(O)	116.5050	0.000	1	116.5050	0.000	1	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]N[5]C)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]N[5]C)(OC)(H)2	C(CH3)(OC)(O)	115.9417	1.196	4	115.9417	1.430	4	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]N[5]H)(OC)(H)2	C(CC3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]N[5]H)(OC)(H)2	C(CC3)(OC)(O)	117.4690	1.376	2	117.4690	1.893	2	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]N[5]H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]N[5]H)(OC)(H)2	C(CH3)(OC)(O)	116.8247	1.852	3	116.8247	3.429	3	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]O[5]C)(OC)(H)2	C(CC[5]HH)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]O[5]C)(OC)(H)2	C(CC[5]HH)(OC)(O)	122.3880	0.000	1	122.3880	0.000	1	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]O[5]C)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]O[5]C)(OC)(H)2	C(CH3)(OC)(O)	115.9710	0.997	4	115.9710	0.993	4	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]O[5]H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]O[5]H)(OC)(H)2	C(CH3)(OC)(O)	116.3763	1.545	24	116.3763	2.388	24	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]C[5]O[5]O)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]C[5]O[5]O)(OC)(H)2	C(CH3)(OC)(O)	117.9460	0.000	1	117.9460	0.000	1	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[5]HH)(CCO)	C(C[5]N[5,5]C[5]H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[5]HH)(CCO)	C(C[5]N[5,5]C[5]H)(OC)(H)2	C(CH3)(OC)(O)	114.6270	0.000	1	114.6270	0.000	1	116.5929	3.477	57	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[3]-4:O-2:O-1:	O(CC[5]HH)(CC[3]O)	C(C[5]C[5,6a]O[5]H)(OC)(H)2	C(C[3]C[3]2C)(OC)(O)	O(CC[5]HH)(CC[3]O)	C(C[5]C[5,6a]O[5]H)(OC)(H)2	C(C[3]C[3]2C)(OC)(O)	116.4350	0.000	1	116.4350	0.000	1	116.4350	0.000	1	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[5]HH)(CC[5]O)	C(C[5]C[5]2Fe)(OC)(H)2	C(C[5]C[5]2H)(OC)(O)	O(CC[5]HH)(CC[5]O)	C(C[5]C[5]2Fe)(OC)(H)2	C(C[5]C[5]2H)(OC)(O)	116.4100	0.000	1	116.4100	0.000	1	116.4100	0.000	1	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[5]-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[5]HH)(CC[6]O)	C(C[5]C[5]2Fe)(OC)(H)2	C(C[6]C[6]2H)(OC)(O)	O(CC[5]HH)(CC[6]O)	C(C[5]C[5]2Fe)(OC)(H)2	C(C[6]C[6]2H)(OC)(O)	117.3580	0.000	1	117.3580	0.000	1	117.3580	0.000	1	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6,6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6,6]HH)(CCO)	C(C[6,6]C[3,6,6]C[6,6]C[6])(OC)(H)2	C(CH3)(OC)(O)	O(CC[6,6]HH)(CCO)	C(C[6,6]C[3,6,6]C[6,6]C[6])(OC)(H)2	C(CH3)(OC)(O)	116.1260	0.000	1	116.1260	0.000	1	117.1013	1.143	20	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6,6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6,6]HH)(CCO)	C(C[6,6]C[3,6]C[6,6]C[6])(OC)(H)2	C(CH3)(OC)(O)	O(CC[6,6]HH)(CCO)	C(C[6,6]C[3,6]C[6,6]C[6])(OC)(H)2	C(CH3)(OC)(O)	117.1700	0.772	2	117.1700	0.596	2	117.1013	1.143	20	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6,6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6,6]HH)(CCO)	C(C[6,6]C[3x6]C[6,6]H)(OC)(H)2	C(CClCH)(OC)(O)	O(CC[6,6]HH)(CCO)	C(C[6,6]C[3x6]C[6,6]H)(OC)(H)2	C(CClCH)(OC)(O)	116.5820	0.000	1	116.5820	0.000	1	117.1013	1.143	20	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6,6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6,6]HH)(CCO)	C(C[6,6]C[3x6]C[6,6]H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6,6]HH)(CCO)	C(C[6,6]C[3x6]C[6,6]H)(OC)(H)2	C(CH3)(OC)(O)	117.3510	1.347	4	117.3510	1.813	4	117.1013	1.143	20	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6,6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6,6]HH)(CCO)	C(C[6,6]C[5,6,6]C[6]2)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6,6]HH)(CCO)	C(C[6,6]C[5,6,6]C[6]2)(OC)(H)2	C(CH3)(OC)(O)	116.9370	0.962	10	116.9370	0.926	10	117.1013	1.143	20	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6,6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6,6]HH)(CCO)	C(C[6,6]C[6,6]C[6]2)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6,6]HH)(CCO)	C(C[6,6]C[6,6]C[6]2)(OC)(H)2	C(CH3)(OC)(O)	118.1025	1.896	2	118.1025	3.594	2	117.1013	1.143	20	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[5,6]C[6]C)(OC)(H)2	C(CC[5,6]HH)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[5,6]C[6]C)(OC)(H)2	C(CC[5,6]HH)(OC)(O)	122.3310	0.092	2	122.3310	0.008	2	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[5,6]C[6]O)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[5,6]C[6]O)(OC)(H)2	C(CH3)(OC)(O)	118.7170	0.000	1	118.7170	0.000	1	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[5,6]O[6]H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[5,6]O[6]H)(OC)(H)2	C(CH3)(OC)(O)	115.8350	0.000	1	115.8350	0.000	1	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6,6]2H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6,6]2H)(OC)(H)2	C(CH3)(OC)(O)	117.3985	0.804	2	117.3985	0.646	2	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6,6]C[6]C)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6,6]C[6]C)(OC)(H)2	C(CH3)(OC)(O)	117.2988	1.666	6	117.2988	2.774	6	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6,6]C[6]H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6,6]C[6]H)(OC)(H)2	C(CH3)(OC)(O)	116.9555	0.524	2	116.9555	0.275	2	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6,6a]N[6]C)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6,6a]N[6]C)(OC)(H)2	C(CH3)(OC)(O)	116.2730	0.000	1	116.2730	0.000	1	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6]2C)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6]2C)(OC)(H)2	C(CH3)(OC)(O)	117.9890	0.704	2	117.9890	0.496	2	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6]2H)(OC)(H)2	C(CC3)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6]2H)(OC)(H)2	C(CC3)(OC)(O)	116.4240	0.000	1	116.4240	0.000	1	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6]2H)(OC)(H)2	C(CCHH)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6]2H)(OC)(H)2	C(CCHH)(OC)(O)	116.9370	0.000	1	116.9370	0.000	1	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6]2H)(OC)(H)2	C(CC[6a]CH)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6]2H)(OC)(H)2	C(CC[6a]CH)(OC)(O)	116.2970	0.000	1	116.2970	0.000	1	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6]2H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6]2H)(OC)(H)2	C(CH3)(OC)(O)	116.8867	0.549	3	116.8867	0.302	3	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6]2O)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6]2O)(OC)(H)2	C(CH3)(OC)(O)	117.4555	2.528	2	117.4555	6.390	2	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6]N[6]H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6]N[6]H)(OC)(H)2	C(CH3)(OC)(O)	117.3923	1.342	7	117.3923	1.802	7	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6]O[6]H)(OC)(H)2	C(CC3)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6]O[6]H)(OC)(H)2	C(CC3)(OC)(O)	117.2368	1.453	4	117.2368	2.111	4	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6]O[6]H)(OC)(H)2	C(CCHH)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6]O[6]H)(OC)(H)2	C(CCHH)(OC)(O)	117.6003	1.211	10	117.6003	1.468	10	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6]O[6]H)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6]O[6]H)(OC)(H)2	C(CH3)(OC)(O)	116.8396	1.330	173	116.8396	1.768	173	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CC[6]HH)(CCO)	C(C[6]C[6]O[6]O)(OC)(H)2	C(CH3)(OC)(O)	O(CC[6]HH)(CCO)	C(C[6]C[6]O[6]O)(OC)(H)2	C(CH3)(OC)(O)	116.0570	0.000	1	116.0570	0.000	1	116.9782	1.975	220	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[5]-4:O-2:O-1:	O(CC[6]HH)(CC[5]O)	C(C[6]C[6,6a]C[6]H)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	O(CC[6]HH)(CC[5]O)	C(C[6]C[6,6a]C[6]H)(OC)(H)2	C(C[5]C[5]2Fe)(OC)(O)	115.7537	0.231	3	115.7537	0.054	3	115.7537	0.054	3	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	C[6]-4:O-2:H-1:H-1:	C[6]-4:O-2:O-1:	O(CC[6]HH)(CC[6]O)	C(C[6]C[6,6a]N[6,6]H)(OC)(H)2	C(C[6]C[6,6a]N[6]C)(OC)(O)	O(CC[6]HH)(CC[6]O)	C(C[6]C[6,6a]N[6,6]H)(OC)(H)2	C(C[6]C[6,6a]N[6]C)(OC)(O)	118.5080	0.000	1	118.5080	0.000	1	118.5080	0.000	1	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:1:	C-4:C-3:	P-4:O-2:H-1:H-1:	C-4:O-2:O-1:	O(CHHP)(CCO)	C(PCOO)(OC)(H)2	C(CH3)(OC)(O)	O(CHHP)(CCO)	C(PCOO)(OC)(H)2	C(CH3)(OC)(O)	116.4600	0.000	1	116.4600	0.000	1	116.4600	0.000	1	116.6403	2.903	1977	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:N-2:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CBrCH)(NS)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CBrCH)(NS)(OC)	119.6640	0.000	1	119.6640	0.000	1	117.9735	0.992	6	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:N-2:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CCHH)(NC)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CCHH)(NC)(OC)	117.1640	0.000	1	117.1640	0.000	1	117.9735	0.992	6	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:N-2:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CC[3]BrH)(NS)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CC[3]BrH)(NS)(OC)	118.7130	0.000	1	118.7130	0.000	1	117.9735	0.992	6	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:N-2:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CC[6a]HH)(NS)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CC[6a]HH)(NS)(OC)	117.4160	0.000	1	117.4160	0.000	1	117.9735	0.992	6	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:N-2:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CH3)(NO)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CH3)(NO)(OC)	117.5520	0.000	1	117.5520	0.000	1	117.9735	0.992	6	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:N-2:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CN[5a]HH)(NC)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CN[5a]HH)(NC)(OC)	117.3320	0.000	1	117.3320	0.000	1	117.9735	0.992	6	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-2:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCHH)(OAl)(OC)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCHH)(OAl)(OC)	120.9490	0.000	1	120.9490	0.000	1	117.5297	3.010	20	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-2:	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCHH)(OB)(OC)	O(CCHH)(CCO)	C(CCHH)(OC)(H)2	C(CCHH)(OB)(OC)	122.0850	0.000	1	122.0850	0.000	1	117.5297	3.010	20	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCCO)(OMg)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCCO)(OMg)(OC)	116.9725	0.856	2	116.9725	0.733	2	117.5297	3.010	20	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCHS)(OCo)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CCHS)(OCo)(OC)	117.6000	0.000	1	117.6000	0.000	1	117.5297	3.010	20	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]CC)(OCu)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CC[6]CC)(OCu)(OC)	116.2832	0.033	4	116.2832	0.001	4	117.5297	3.010	20	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CH3)(OC)(OH)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CH3)(OC)(OH)	118.0210	0.000	1	118.0210	0.000	1	117.5297	3.010	20	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CH3)(OCo)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CH3)(OCo)(OC)	118.3960	0.000	1	118.3960	0.000	1	117.5297	3.010	20	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CH3)(OMn)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CH3)(OMn)(OC)	117.4960	1.777	5	117.4960	3.158	5	117.5297	3.010	20	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CH3)(OPd)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CH3)(OPd)(OC)	117.4670	0.000	1	117.4670	0.000	1	117.5297	3.010	20	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHHN)(OCo)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHHN)(OCo)(OC)	116.9620	0.000	1	116.9620	0.000	1	117.5297	3.010	20	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHHN)(OFe)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHHN)(OFe)(OC)	116.0840	0.000	1	116.0840	0.000	1	117.5297	3.010	20	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:2:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:O-2:O-2:	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHHN)(ONi)(OC)	O(CCHH)(CCO)	C(CH3)(OC)(H)2	C(CHHN)(ONi)(OC)	116.4730	0.000	1	116.4730	0.000	1	117.5297	3.010	20	117.6322	2.522	26	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:C-3:O-2:	O(CCHH)(CCC)	C(CCHH)(OC)(H)2	C(CCHO)(CHH)(OC)	O(CCHH)(CCC)	C(CCHH)(OC)(H)2	C(CCHO)(CHH)(OC)	116.8420	1.342	2	116.8420	1.801	2	117.4760	1.762	31	117.8726	2.636	36	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:C-3:O-2:	O(CCHH)(CCC)	C(CCHH)(OC)(H)2	C(CHHO)(CCH)(OC)	O(CCHH)(CCC)	C(CCHH)(OC)(H)2	C(CHHO)(CCH)(OC)	118.9770	0.000	1	118.9770	0.000	1	117.4760	1.762	31	117.8726	2.636	36	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:C-3:O-2:	O(CCHH)(CCC)	C(CH3)(OC)(H)2	C(CCFF)(CCH)(OC)	O(CCHH)(CCC)	C(CH3)(OC)(H)2	C(CCFF)(CCH)(OC)	118.1365	0.421	4	118.1365	0.177	4	117.4760	1.762	31	117.8726	2.636	36	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:C-3:O-2:	O(CCHH)(CCC)	C(CH3)(OC)(H)2	C(CC[6a]HH)(CCN)(OC)	O(CCHH)(CCC)	C(CH3)(OC)(H)2	C(CC[6a]HH)(CCN)(OC)	116.3560	0.000	1	116.3560	0.000	1	117.4760	1.762	31	117.8726	2.636	36	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:C-3:O-2:	O(CCHH)(CCC)	C(CH3)(OC)(H)2	C(CC[6a]HN)(CCH)(OC)	O(CCHH)(CCC)	C(CH3)(OC)(H)2	C(CC[6a]HN)(CCH)(OC)	117.3895	0.162	2	117.3895	0.026	2	117.4760	1.762	31	117.8726	2.636	36	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:C-3:O-2:	O(CCHH)(CCC)	C(CH3)(OC)(H)2	C(CH3)(CCH)(OC)	O(CCHH)(CCC)	C(CH3)(OC)(H)2	C(CH3)(CCH)(OC)	120.5740	0.000	1	120.5740	0.000	1	117.4760	1.762	31	117.8726	2.636	36	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:C-3:O-2:	O(CCHH)(CCC)	C(CHHO)(OC)(H)2	C(CCFF)(CCH)(OC)	O(CCHH)(CCC)	C(CHHO)(OC)(H)2	C(CCFF)(CCH)(OC)	118.6420	0.000	1	118.6420	0.000	1	117.4760	1.762	31	117.8726	2.636	36	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:C-3:O-2:	O(CCHH)(CCC)	C(CHHO)(OC)(H)2	C(CCHO)(CHH)(OC)	O(CCHH)(CCC)	C(CHHO)(OC)(H)2	C(CCHO)(CHH)(OC)	116.6954	0.735	16	116.6954	0.540	16	117.4760	1.762	31	117.8726	2.636	36	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:C-3:O-2:	O(CCHH)(CCC)	C(CHHO)(OC)(H)2	C(CH3)(CCH)(OC)	O(CCHH)(CCC)	C(CHHO)(OC)(H)2	C(CH3)(CCH)(OC)	119.9100	0.789	2	119.9100	0.623	2	117.4760	1.762	31	117.8726	2.636	36	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:C-3:O-2:	O(CCHH)(CCC)	C(CHHO)(OC)(H)2	C(CH3)(CCO)(OC)	O(CCHH)(CCC)	C(CHHO)(OC)(H)2	C(CH3)(CCO)(OC)	119.2510	0.000	1	119.2510	0.000	1	117.4760	1.762	31	117.8726	2.636	36	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:N-3:O-2:	O(CCHH)(CCN)	C(CCHH)(OC)(H)2	C(CCHH)(NPtH)(OC)	O(CCHH)(CCN)	C(CCHH)(OC)(H)2	C(CCHH)(NPtH)(OC)	121.8630	0.000	1	121.8630	0.000	1	120.3320	1.068	5	117.8726	2.636	36	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:N-3:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CCHH)(NPtH)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CCHH)(NPtH)(OC)	120.4770	0.000	1	120.4770	0.000	1	120.3320	1.068	5	117.8726	2.636	36	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:N-3:O-2:	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CH3)(NCC)(OC)	O(CCHH)(CCN)	C(CH3)(OC)(H)2	C(CH3)(NCC)(OC)	119.9440	0.892	2	119.9440	0.796	2	120.3320	1.068	5	117.8726	2.636	36	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:1:1:	4:3:2:	C-4:C-3:	C-4:O-2:H-1:H-1:	C-4:N-3:O-2:	O(CCHH)(CCN)	C(CHHO)(OC)(H)2	C(CH3)(NHH)(OC)	O(CCHH)(CCN)	C(CHHO)(OC)(H)2	C(CH3)(NHH)(OC)	119.4320	0.000	1	119.4320	0.000	1	120.3320	1.068	5	117.8726	2.636	36	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:2:1:	2:2:1:	C-4:C-3:	C-4:O-2:O-2:H-1:	O-2:O-2:O-1:	O(CCHO)(COO)	C(CH3)(OC)2(H)	C(OC[6])(OC)(O)	O(CCHO)(COO)	C(CH3)(OC)2(H)	C(OC[6])(OC)(O)	117.9870	0.000	1	117.9870	0.000	1	117.9870	0.000	1	117.9870	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:2:1:	4:2:1:	C-4:C-3:	C-4:C-2:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC3)(CC)(OC)(H)	C(CC[6a]CO)(OC)(O)	O(CCCH)(CCO)	C(CC3)(CC)(OC)(H)	C(CC[6a]CO)(OC)(O)	116.3380	0.000	1	116.3380	0.000	1	115.9113	0.414	3	115.8135	0.314	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:2:1:	4:2:1:	C-4:C-3:	C-4:C-2:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)(CN)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHO)(CN)(OC)(H)	C(CH3)(OC)(O)	115.6980	0.745	2	115.6980	0.555	2	115.9113	0.414	3	115.8135	0.314	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:2:1:	4:2:1:	C-4:C-3:	C-4:O-2:O-2:H-1:	C-4:O-2:O-1:	O(CCHO)(CCO)	C(CC[5]HH)(OC[6])(OC)(H)	C(CH3)(OC)(O)	O(CCHO)(CCO)	C(CC[5]HH)(OC[6])(OC)(H)	C(CH3)(OC)(O)	115.5200	0.000	1	115.5200	0.000	1	115.5200	0.000	1	115.8135	0.314	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:2:2:2:	4:2:1:	C-4:C-3:	C-4:C-2:C-2:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CC3)(CC)2(OC)	C(CC3)(OC)(O)	O(CC3)(CCO)	C(CC3)(CC)2(OC)	C(CC3)(OC)(O)	119.0240	0.000	1	119.0240	0.000	1	119.0240	0.000	1	119.0240	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	2:1:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	O-2:H-1:O-1:	O(CCCH)(CHO)	C(CC[6a]HH)(CCN)(OC)(H)	C(OC)(H)(O)	O(CCCH)(CHO)	C(CC[6a]HH)(CCN)(OC)(H)	C(OC)(H)(O)	117.1970	0.338	2	117.1970	0.114	2	117.1970	0.114	2	117.1970	0.114	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	2:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	O-2:O-2:O-1:	O(CCCH)(COO)	C(CCHN)(COO)(OC)(H)	C(OC)2(O)	O(CCCH)(COO)	C(CCHN)(COO)(OC)(H)	C(OC)2(O)	114.8860	0.665	3	114.8860	0.442	3	114.9627	0.318	4	115.2745	0.464	6	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	2:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	O-2:O-2:O-1:	O(CCCH)(COO)	C(CC[6a]HN)(COO)(OC)(H)	C(OC)2(O)	O(CCCH)(COO)	C(CC[6a]HN)(COO)(OC)(H)	C(OC)2(O)	115.1930	0.000	1	115.1930	0.000	1	114.9627	0.318	4	115.2745	0.464	6	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	2:2:1:	C-4:C-3:	C[3]-4:C-3:O-2:H-1:	O-2:O-2:O-1:	O(CC[3]CH)(COO)	C(C[3]C[3]N[3]H)(COO)(OC)(H)	C(OC)2(O)	O(CC[3]CH)(COO)	C(C[3]C[3]N[3]H)(COO)(OC)(H)	C(OC)2(O)	116.2140	0.000	1	116.2140	0.000	1	116.2140	0.000	1	115.2745	0.464	6	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	2:2:1:	C-4:C-3:	C[5]-4:C[6a]-3:O-2:H-1:	O-2:O-2:O-1:	O(CC[6a]C[5]H)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OC)(H)	C(OC)2(O)	O(CC[6a]C[5]H)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OC)(H)	C(OC)2(O)	115.5820	0.000	1	115.5820	0.000	1	115.5820	0.000	1	115.2745	0.464	6	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CCC)(OC)(H)	C(CCC)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CCC)(OC)(H)	C(CCC)(OC)(O)	115.9680	1.854	2	115.9680	3.437	2	116.2469	2.130	7	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CCH)(OC)(H)	C(CCH)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CCH)(OC)(H)	C(CCH)(OC)(O)	118.3160	0.000	1	118.3160	0.000	1	116.2469	2.130	7	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(COO)(OC)(H)	C(CCH)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(COO)(OC)(H)	C(CCH)(OC)(O)	115.5270	0.000	1	115.5270	0.000	1	116.2469	2.130	7	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)(CCO)(OC)(H)	C(CCC)(OC)(O)	O(CCCH)(CCO)	C(CCHO)(CCO)(OC)(H)	C(CCC)(OC)(O)	114.5020	0.000	1	114.5020	0.000	1	116.2469	2.130	7	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)(COO)(OC)(H)	C(CCH)(OC)(O)	O(CCCH)(CCO)	C(CCHO)(COO)(OC)(H)	C(CCH)(OC)(O)	116.0560	0.000	1	116.0560	0.000	1	116.2469	2.130	7	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CCl3)(CNO)(OC)(H)	C(CNO)(OC)(O)	O(CCCH)(CCO)	C(CCl3)(CNO)(OC)(H)	C(CNO)(OC)(O)	117.3910	0.000	1	117.3910	0.000	1	116.2469	2.130	7	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CC3)(CCO)(OC)(H)	C(NCC)(OC)(O)	O(CCCH)(CNO)	C(CC3)(CCO)(OC)(H)	C(NCC)(OC)(O)	116.4770	0.040	2	116.4770	0.002	2	116.3352	0.706	13	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CCCH)(CCC)(OC)(H)	C(NC[6a]H)(OC)(O)	O(CCCH)(CNO)	C(CCCH)(CCC)(OC)(H)	C(NC[6a]H)(OC)(O)	115.9470	1.201	2	115.9470	1.442	2	116.3352	0.706	13	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CCCH)(CCH)(OC)(H)	C(NHH)(OC)(O)	O(CCCH)(CNO)	C(CCCH)(CCH)(OC)(H)	C(NHH)(OC)(O)	116.9030	0.000	1	116.9030	0.000	1	116.3352	0.706	13	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CCHH)(CCO)(OC)(H)	C(NCC)(OC)(O)	O(CCCH)(CNO)	C(CCHH)(CCO)(OC)(H)	C(NCC)(OC)(O)	115.0160	0.455	2	115.0160	0.207	2	116.3352	0.706	13	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CCHO)(CCC)(OC)(H)	C(NHH)(OC)(O)	O(CCCH)(CNO)	C(CCHO)(CCC)(OC)(H)	C(NHH)(OC)(O)	116.9952	0.548	4	116.9952	0.301	4	116.3352	0.706	13	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CC[6a]HN)(COO)(OC)(H)	C(NHH)(OC)(O)	O(CCCH)(CNO)	C(CC[6a]HN)(COO)(OC)(H)	C(NHH)(OC)(O)	116.1860	0.000	1	116.1860	0.000	1	116.3352	0.706	13	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CH3)(CCH)(OC)(H)	C(NC[6a]H)(OC)(O)	O(CCCH)(CNO)	C(CH3)(CCH)(OC)(H)	C(NC[6a]H)(OC)(O)	116.4070	0.000	1	116.4070	0.000	1	116.3352	0.706	13	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C-4:N-3:O-2:H-1:	C-3:O-2:H-1:	O(CCHN)(CCH)	C(CC[6a]HH)(NCH)(OC)(H)	C(CCH)(OC)(H)	O(CCHN)(CCH)	C(CC[6a]HH)(NCH)(OC)(H)	C(CCH)(OC)(H)	114.9660	0.000	1	114.9660	0.000	1	114.9660	0.000	1	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[4,5]-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[4,5]CH)(CC[6a]O)	C(C[4,5]C[4,5,5]C[4]C[5])(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[4,5]CH)(CC[6a]O)	C(C[4,5]C[4,5,5]C[4]C[5])(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.9810	0.000	1	118.9810	0.000	1	118.9810	0.000	1	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[4]-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[4]CH)(CC[6a]O)	C(C[4]C[4]2H)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[4]CH)(CC[6a]O)	C(C[4]C[4]2H)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.1910	0.000	1	117.1910	0.000	1	117.1910	0.000	1	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[5,6]-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5,6]CH)(CC[6a]O)	C(C[5,6]C[5,5,6]2H)(COO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5,6]CH)(CC[6a]O)	C(C[5,6]C[5,5,6]2H)(COO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	114.3900	0.000	1	114.3900	0.000	1	115.6260	3.055	2	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[5,6]-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5,6]CH)(CC[6a]O)	C(C[5,6]C[5,6]O[5]O[6])(CNO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5,6]CH)(CC[6a]O)	C(C[5,6]C[5,6]O[5]O[6])(CNO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.8620	0.000	1	116.8620	0.000	1	115.6260	3.055	2	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]2Fe)(CCI)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]2Fe)(CCI)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.9070	0.000	1	117.9070	0.000	1	118.0960	0.367	6	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.8965	0.052	2	117.8965	0.003	2	118.0960	0.367	6	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]2H)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]2H)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.7980	0.371	2	117.7980	0.137	2	118.0960	0.367	6	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]CH)(CC[6a]O)	C(C[5]N[5,6,6]C[5]H)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]CH)(CC[6a]O)	C(C[5]N[5,6,6]C[5]H)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	119.2800	0.000	1	119.2800	0.000	1	118.0960	0.367	6	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C[5]-3:O-2:H-1:	C-3:O-2:O-1:	O(CC[5]2H)(CCO)	C(C[5]C[5]2C)(C[5]C[5]2)(OC)(H)	C(CCC)(OC)(O)	O(CC[5]2H)(CCO)	C(C[5]C[5]2C)(C[5]C[5]2)(OC)(H)	C(CCC)(OC)(O)	117.5910	0.000	1	117.5910	0.000	1	117.5910	0.000	1	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C[6a]-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]C[5]H)(CC[6a]O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]C[5]H)(CC[6a]O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	115.5170	0.000	1	115.5170	0.000	1	116.9370	4.033	2	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C[6a]-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]C[5]H)(CC[6a]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]C[5]H)(CC[6a]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.3570	0.000	1	118.3570	0.000	1	116.9370	4.033	2	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[6,6]-4:C[6a]-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6,6]C[6a]H)(CC[6a]O)	C(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6,6]C[6a]H)(CC[6a]O)	C(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.1830	0.000	1	117.1830	0.000	1	116.7195	0.430	2	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[6,6]-4:C[6a]-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6,6]C[6a]H)(CC[6a]O)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6,6]C[6a]H)(CC[6a]O)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.2560	0.000	1	116.2560	0.000	1	116.7195	0.430	2	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[6]-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]2C)(CNO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]2C)(CNO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.7140	0.000	1	116.7140	0.000	1	117.8015	2.365	2	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[6]-4:C-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]2H)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]2H)(CCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.8890	0.000	1	118.8890	0.000	1	117.8015	2.365	2	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[6]-4:C[6]-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]2H)(CC[6a]O)	C(C[6]C[6]O[6]H)(C[6]C[6]2)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]2H)(CC[6a]O)	C(C[6]C[6]O[6]H)(C[6]C[6]2)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.4250	0.000	1	116.4250	0.000	1	116.4250	0.000	1	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	C[6]-4:C[6a]-3:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6a]C[6]H)(CC[6a]O)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6a]C[6]H)(CC[6a]O)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.2700	0.000	1	116.2700	0.000	1	116.2700	0.000	1	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	3:2:1:	C-4:C-3:	Si-4:C-3:O-2:H-1:	N-3:O-2:O-1:	O(CSiCH)(CNO)	C(SiC3)(CCH)(OC)(H)	C(NCC)(OC)(O)	O(CSiCH)(CNO)	C(SiC3)(CCH)(OC)(H)	C(NCC)(OC)(O)	115.4850	0.000	1	115.4850	0.000	1	115.4850	0.000	1	116.7253	1.591	41	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CCC)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CCC)(OC)(H)	C(CCHH)(OC)(O)	117.9290	2.992	2	117.9290	8.955	2	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CCH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CCH)(OC)(H)	C(CH3)(OC)(O)	117.4477	0.239	3	117.4477	0.057	3	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CNO)(OC)(H)	C(CCHN)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CNO)(OC)(H)	C(CCHN)(OC)(O)	116.5553	0.897	4	116.5553	0.805	4	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCO)(CCH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCCO)(CCH)(OC)(H)	C(CH3)(OC)(O)	119.0280	0.000	1	119.0280	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCO)(COO)(OC)(H)	C(CCHO)(OC)(O)	O(CCCH)(CCO)	C(CCCO)(COO)(OC)(H)	C(CCHO)(OC)(O)	122.4330	0.000	1	122.4330	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CCC)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CCC)(OC)(H)	C(CH3)(OC)(O)	116.7443	0.857	4	116.7443	0.735	4	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CCH)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CCH)(OC)(H)	C(CCHH)(OC)(O)	118.3140	0.000	1	118.3140	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CCH)(OC)(H)	C(CCHN)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CCH)(OC)(H)	C(CCHN)(OC)(O)	115.8050	0.000	1	115.8050	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CCH)(OC)(H)	C(CF3)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CCH)(OC)(H)	C(CF3)(OC)(O)	118.4300	0.000	1	118.4300	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CCH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CCH)(OC)(H)	C(CH3)(OC)(O)	116.9680	0.000	1	116.9680	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CCN)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CCN)(OC)(H)	C(CH3)(OC)(O)	117.4870	0.000	1	117.4870	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CCO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CCO)(OC)(H)	C(CH3)(OC)(O)	116.2830	0.451	2	116.2830	0.204	2	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CNO)(OC)(H)	C(CCHN)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CNO)(OC)(H)	C(CCHN)(OC)(O)	118.0350	0.000	1	118.0350	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)(CCC)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHO)(CCC)(OC)(H)	C(CH3)(OC)(O)	115.4530	1.334	4	115.4530	1.780	4	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)(CCH)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CCHO)(CCH)(OC)(H)	C(CCHH)(OC)(O)	117.1873	1.309	3	117.1873	1.712	3	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)(CCH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHO)(CCH)(OC)(H)	C(CH3)(OC)(O)	117.2390	0.519	3	117.2390	0.270	3	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)(CCN)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHO)(CCN)(OC)(H)	C(CH3)(OC)(O)	117.6110	0.000	1	117.6110	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)(CCO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHO)(CCO)(OC)(H)	C(CH3)(OC)(O)	115.6617	0.974	3	115.6617	0.949	3	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)(COO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHO)(COO)(OC)(H)	C(CH3)(OC)(O)	116.2310	0.000	1	116.2310	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[3]CH)(CCC)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CC[3]CH)(CCC)(OC)(H)	C(CCHH)(OC)(O)	115.9250	0.000	1	115.9250	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[3]HH)(CCC)(OC)(H)	C(CC3)(OC)(O)	O(CCCH)(CCO)	C(CC[3]HH)(CCC)(OC)(H)	C(CC3)(OC)(O)	117.3930	0.000	1	117.3930	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[3]HH)(CCC)(OC)(H)	C(CCCH)(OC)(O)	O(CCCH)(CCO)	C(CC[3]HH)(CCC)(OC)(H)	C(CCCH)(OC)(O)	116.3890	0.000	1	116.3890	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[3]HH)(CCC)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CC[3]HH)(CCC)(OC)(H)	C(CCHH)(OC)(O)	117.1195	0.598	2	117.1195	0.357	2	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5]CH)(CCO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[5]CH)(CCO)(OC)(H)	C(CH3)(OC)(O)	114.4710	0.000	1	114.4710	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5]HH)(CCC)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[5]HH)(CCC)(OC)(H)	C(CH3)(OC)(O)	119.2040	0.000	1	119.2040	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5]HH)(CCH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[5]HH)(CCH)(OC)(H)	C(CH3)(OC)(O)	116.4200	0.000	1	116.4200	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5]HH)(CCO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[5]HH)(CCO)(OC)(H)	C(CH3)(OC)(O)	114.0970	0.000	1	114.0970	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6]HH)(CCH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[6]HH)(CCH)(OC)(H)	C(CH3)(OC)(O)	117.8190	0.000	1	117.8190	0.000	1	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6]HO)(CCH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[6]HO)(CCH)(OC)(H)	C(CH3)(OC)(O)	117.3543	0.468	3	117.3543	0.219	3	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6a]HH)(CNO)(OC)(H)	C(CCCN)(OC)(O)	O(CCCH)(CCO)	C(CC[6a]HH)(CNO)(OC)(H)	C(CCCN)(OC)(O)	116.3005	0.169	2	116.3005	0.029	2	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6a]HS)(CNO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[6a]HS)(CNO)(OC)(H)	C(CH3)(OC)(O)	113.6173	0.608	10	113.6173	0.370	10	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)(CCH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CH3)(CCH)(OC)(H)	C(CH3)(OC)(O)	116.3710	0.574	2	116.3710	0.330	2	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)(CNO)(OC)(H)	C(CCHN)(OC)(O)	O(CCCH)(CCO)	C(CH3)(CNO)(OC)(H)	C(CCHN)(OC)(O)	114.8270	0.512	2	114.8270	0.262	2	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)(CNO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CH3)(CNO)(OC)(H)	C(CH3)(OC)(O)	115.3770	0.716	6	115.3770	0.512	6	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)(COO)(OC)(H)	C(CCHN)(OC)(O)	O(CCCH)(CCO)	C(CH3)(COO)(OC)(H)	C(CCHN)(OC)(O)	114.9265	2.811	2	114.9265	7.900	2	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)(COO)(OC)(H)	C(CCHO)(OC)(O)	O(CCCH)(CCO)	C(CH3)(COO)(OC)(H)	C(CCHO)(OC)(O)	115.6431	1.166	16	115.6431	1.360	16	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)(COO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CH3)(COO)(OC)(H)	C(CH3)(OC)(O)	115.8730	0.956	2	115.8730	0.914	2	116.1261	2.784	93	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C[3]-4:C[6a]-3:O-2:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[6a]C[3]H)(CC[5,5,6]O)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[6a]C[3]H)(CC[5,5,6]O)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	116.4530	0.000	1	116.4530	0.000	1	116.4530	0.000	1	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C[4]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[4]CH)(CCO)	C(C[4]C[4]2H)(CCO)(OC)(H)	C(CH3)(OC)(O)	O(CC[4]CH)(CCO)	C(C[4]C[4]2H)(CCO)(OC)(H)	C(CH3)(OC)(O)	115.1940	1.441	2	115.1940	2.077	2	115.1940	2.077	2	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C[5,6]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[5,6]CH)(CCO)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(OC)(H)	C(CH3)(OC)(O)	O(CC[5,6]CH)(CCO)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(OC)(H)	C(CH3)(OC)(O)	119.3550	0.639	2	119.3550	0.409	2	119.3550	0.409	2	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5,5,6]C[5]H)(CCH)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5,5,6]C[5]H)(CCH)(OC)(H)	C(CH3)(OC)(O)	117.8873	1.298	3	117.8873	1.686	3	116.7583	1.363	19	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(CCCH)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(CCCH)(OC)(O)	116.6755	0.898	4	116.6755	0.807	4	116.7583	1.363	19	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CCC)(OC)(H)	C(CH3)(OC)(O)	116.3563	1.294	7	116.3563	1.675	7	116.7583	1.363	19	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CCH)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CCH)(OC)(H)	C(CH3)(OC)(O)	117.7065	0.196	2	117.7065	0.038	2	116.7583	1.363	19	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CCO)(OC)(H)	C(CCCH)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CCO)(OC)(H)	C(CCCH)(OC)(O)	116.2400	0.354	2	116.2400	0.125	2	116.7583	1.363	19	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CCO)(OC)(H)	C(CCHO)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CCO)(OC)(H)	C(CCHO)(OC)(O)	115.6570	0.000	1	115.6570	0.000	1	116.7583	1.363	19	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C[6a]-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]C[5]H)(CCO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]C[5]H)(CCO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C(CH3)(OC)(O)	117.0700	2.633	2	117.0700	6.934	2	117.2785	2.415	4	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C[6a]-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]C[5]H)(CCO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]C[5]H)(CCO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OC)(H)	C(CH3)(OC)(O)	117.7480	0.000	1	117.7480	0.000	1	117.2785	2.415	4	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C[6a]-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6a]C[5]H)(CCO)	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(OC)(H)	C(CH3)(OC)(O)	O(CC[6a]C[5]H)(CCO)	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(OC)(H)	C(CH3)(OC)(O)	117.2260	0.000	1	117.2260	0.000	1	117.2785	2.415	4	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6,6]C[6]H)(COO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6,6]C[6]H)(COO)(OC)(H)	C(CH3)(OC)(O)	116.9120	1.133	2	116.9120	1.283	2	117.2430	0.970	3	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6]2H)(COO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6]2H)(COO)(OC)(H)	C(CH3)(OC)(O)	117.9050	0.000	1	117.9050	0.000	1	117.2430	0.970	3	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C[5a]-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[5a]C[6]H)(CCO)	C(C[6]C[6,6]C[6]C)(C[5a]C[5a]2)(OC)(H)	C(CH3)(OC)(O)	O(CC[5a]C[6]H)(CCO)	C(C[6]C[6,6]C[6]C)(C[5a]C[5a]2)(OC)(H)	C(CH3)(OC)(O)	115.7890	0.185	2	115.7890	0.034	2	115.7890	0.034	2	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C[6]-3:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]2H)(CCO)	C(C[6]C[6,6]C[6]O)(C[6]C[6]2)(OC)(H)	C(CCCH)(OC)(O)	O(CC[6]2H)(CCO)	C(C[6]C[6,6]C[6]O)(C[6]C[6]2)(OC)(H)	C(CCCH)(OC)(O)	118.0195	1.090	2	118.0195	1.187	2	118.0195	1.187	2	116.3449	2.631	128	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:2:	2:2:1:	C-4:C-3:	C-4:C-3:C-2:O-2:	O-2:O-2:O-1:	O(CC3)(COO)	C(CC[6a]HN)(COO)(CN)(OC)	C(OC)2(O)	O(CC3)(COO)	C(CC[6a]HN)(COO)(CN)(OC)	C(OC)2(O)	112.4630	0.000	1	112.4630	0.000	1	112.4630	0.000	1	112.4630	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:2:2:	3:2:1:	C-4:C-3:	C-4:C-3:C-2:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CCHH)(COO)(CN)(OC)	C(NCC)(OC)(O)	O(CC3)(CNO)	C(CCHH)(COO)(CN)(OC)	C(NCC)(OC)(O)	115.4210	0.000	1	115.4210	0.000	1	115.4210	0.000	1	115.4210	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:3:2:	4:2:1:	C-4:C-3:	C-4:C-3:C-3:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CC[6a]CH)(COO)2(OC)	C(CH3)(OC)(O)	O(CC3)(CCO)	C(CC[6a]CH)(COO)2(OC)	C(CH3)(OC)(O)	116.3620	0.000	1	116.3620	0.000	1	116.3620	0.000	1	116.3620	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:3:4:2:	3:2:1:	C-4:C-3:	C[6]-4:C[6]-3:C-4:O-2:	C[6a]-3:O-2:O-1:	O(CC[6]2C)(CC[6a]O)	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)(OC)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]2C)(CC[6a]O)	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)(OC)	C(C[6a]C[6a]2)(OC)(O)	119.7980	0.000	1	119.7980	0.000	1	119.7980	0.000	1	119.7980	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	2:1:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	O-2:H-1:H-1:	O(CCCH)(CHH)	C(CC[3]CH)(CHHO)(OC)(H)	C(OC)(H)2	O(CCCH)(CHH)	C(CC[3]CH)(CHHO)(OC)(H)	C(OC)(H)2	113.4210	0.000	1	113.4210	0.000	1	113.4210	0.000	1	116.6905	2.588	8	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	2:1:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	O-2:H-1:O-1:	O(CCCH)(CHO)	C(CCHO)(CHHO)(OC)(H)	C(OC)(H)(O)	O(CCCH)(CHO)	C(CCHO)(CHHO)(OC)(H)	C(OC)(H)(O)	118.3165	0.136	2	118.3165	0.019	2	117.0737	1.120	6	116.6905	2.588	8	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	2:1:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	O-2:H-1:O-1:	O(CCCH)(CHO)	C(CC[5]HO)(CH3)(OC)(H)	C(OC)(H)(O)	O(CCCH)(CHO)	C(CC[5]HO)(CH3)(OC)(H)	C(OC)(H)(O)	116.4522	0.562	4	116.4522	0.316	4	117.0737	1.120	6	116.6905	2.588	8	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	2:1:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	O-2:H-1:O-1:	O(CC[5]CH)(CHO)	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C(OC)(H)(O)	O(CC[5]CH)(CHO)	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C(OC)(H)(O)	117.6610	0.000	1	117.6610	0.000	1	117.6610	0.000	1	116.6905	2.588	8	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	2:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-2:O-2:O-1:	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NN)(OC)(O)	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NN)(OC)(O)	116.7650	0.000	1	116.7650	0.000	1	116.7650	0.000	1	119.2735	2.652	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	2:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	O-2:O-2:S-1:	O(CCCH)(COS)	C(CH3)2(OC)(H)	C(OMg)(OC)(S)	O(CCCH)(COS)	C(CH3)2(OC)(H)	C(OMg)(OC)(S)	118.6560	0.000	1	118.6560	0.000	1	118.6560	0.000	1	119.2735	2.652	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	2:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	O-2:S-2:S-1:	O(CCCH)(CSS)	C(CH3)2(OC)(H)	C(OC)(SC)(S)	O(CCCH)(CSS)	C(CH3)2(OC)(H)	C(OC)(SC)(S)	120.1420	0.000	1	120.1420	0.000	1	120.1188	0.635	5	119.2735	2.652	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	2:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	O-2:S-2:S-1:	O(CCCH)(CSS)	C(CH3)2(OC)(H)	C(OC)(SS)(S)	O(CCCH)(CSS)	C(CH3)2(OC)(H)	C(OC)(SS)(S)	120.1130	0.920	4	120.1130	0.847	4	120.1188	0.635	5	119.2735	2.652	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	2:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	S-2:O-2:S-1:	O(CCCH)(CSS)	C(CH3)2(OC)(H)	C(SSn)(OC)(S)	O(CCCH)(CSS)	C(CH3)2(OC)(H)	C(SSn)(OC)(S)	120.5077	1.056	3	120.5077	1.115	3	120.5077	1.115	3	119.2735	2.652	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	2:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-2:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C(CC)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C(CC)(OC)(O)	119.4060	0.000	1	119.4060	0.000	1	119.4060	0.000	1	119.2735	2.652	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	2:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	O-2:O-2:O-1:	O(CC[5]CH)(COO)	C(C[5]C[5]N[5]C)(CCCH)(OC)(H)	C(OC)2(O)	O(CC[5]CH)(COO)	C(C[5]C[5]N[5]C)(CCCH)(OC)(H)	C(OC)2(O)	116.8055	0.185	2	116.8055	0.034	2	116.8055	0.034	2	119.2735	2.652	13	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	2:2:2:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-2:N-2:O-2:	O(CCCH)(CNN)	C(CH3)2(OC)(H)	C(NC)2(OC)	O(CCCH)(CNN)	C(CH3)2(OC)(H)	C(NC)2(OC)	119.2430	0.000	1	119.2430	0.000	1	119.2430	0.000	1	120.2758	1.262	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	2:2:2:	C-4:C-3:	C-4:C-4:O-2:H-1:	S-2:S-2:O-2:	O(CCCH)(CSS)	C(CH3)2(OC)(H)	C(SCa)2(OC)	O(CCCH)(CSS)	C(CH3)2(OC)(H)	C(SCa)2(OC)	121.2425	0.196	2	121.2425	0.038	2	120.6200	1.182	3	120.2758	1.262	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	2:2:2:	C-4:C-3:	C-4:C-4:O-2:H-1:	S-2:S-2:O-2:	O(CCCH)(CSS)	C(CH3)2(OC)(H)	C(SRu)2(OC)	O(CCCH)(CSS)	C(CH3)2(OC)(H)	C(SRu)2(OC)	119.3750	0.000	1	119.3750	0.000	1	120.6200	1.182	3	120.2758	1.262	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CCHH)(OC)(H)	C(CCC)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CCHH)(OC)(H)	C(CCC)(OC)(O)	118.0515	0.704	2	118.0515	0.495	2	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CH3)(OC)(H)	C(CCH)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CH3)(OC)(H)	C(CCH)(OC)(O)	116.6720	0.000	1	116.6720	0.000	1	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)2(OC)(H)	C(CCN)(OC)(O)	O(CCCH)(CCO)	C(CCCH)2(OC)(H)	C(CCN)(OC)(O)	119.1100	0.000	1	119.1100	0.000	1	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CC3)(OC)(H)	C(CCH)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CC3)(OC)(H)	C(CCH)(OC)(O)	115.0340	0.000	1	115.0340	0.000	1	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CH3)(OC)(H)	C(CCH)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CH3)(OC)(H)	C(CCH)(OC)(O)	117.8377	0.621	15	117.8377	0.385	15	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CHHN)(OC)(H)	C(CCH)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CHHN)(OC)(H)	C(CCH)(OC)(O)	117.9910	0.000	1	117.9910	0.000	1	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)2(OC)(H)	C(CCH)(OC)(O)	O(CCCH)(CCO)	C(CCHH)2(OC)(H)	C(CCH)(OC)(O)	119.2290	0.000	1	119.2290	0.000	1	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)(CH3)(OC)(H)	C(CCH)(OC)(O)	O(CCCH)(CCO)	C(CCHO)(CH3)(OC)(H)	C(CCH)(OC)(O)	118.0240	0.000	1	118.0240	0.000	1	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CC[5]HO)(CCCH)(OC)(H)	C(CCC)(OC)(O)	O(CCCH)(CCO)	C(CC[5]HO)(CCCH)(OC)(H)	C(CCC)(OC)(O)	118.3397	0.724	3	118.3397	0.525	3	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CC[6]CN)(CCHH)(OC)(H)	C(CCC)(OC)(O)	O(CCCH)(CCO)	C(CC[6]CN)(CCHH)(OC)(H)	C(CCC)(OC)(O)	118.8830	0.000	1	118.8830	0.000	1	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CC[6a]HH)(CH3)(OC)(H)	C(CCH)(OC)(O)	O(CCCH)(CCO)	C(CC[6a]HH)(CH3)(OC)(H)	C(CCH)(OC)(O)	117.2230	0.000	1	117.2230	0.000	1	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CF3)2(OC)(H)	C(CCH)(OC)(O)	O(CCCH)(CCO)	C(CF3)2(OC)(H)	C(CCH)(OC)(O)	116.3440	0.000	1	116.3440	0.000	1	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CF3)2(OC)(H)	C(CCP)(OC)(O)	O(CCCH)(CCO)	C(CF3)2(OC)(H)	C(CCP)(OC)(O)	118.2198	0.348	4	118.2198	0.121	4	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCC)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCC)(OC)(O)	118.1150	0.000	1	118.1150	0.000	1	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCH)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCH)(OC)(O)	117.4580	1.063	3	117.4580	1.130	3	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCN)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCN)(OC)(O)	116.4290	0.000	1	116.4290	0.000	1	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[5]C)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[5]C)(OC)(O)	118.2605	0.839	2	118.2605	0.704	2	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[5]H)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[5]H)(OC)(O)	118.2297	0.840	3	118.2297	0.706	3	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6]H)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6]H)(OC)(O)	118.4760	0.000	1	118.4760	0.000	1	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6a]C)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6a]C)(OC)(O)	117.1393	0.257	4	117.1393	0.066	4	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6a]N)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6a]N)(OC)(O)	116.9030	0.601	2	116.9030	0.361	2	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(COO)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(COO)(OC)(O)	116.7290	0.366	2	116.7290	0.134	2	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CCCH)(CCO)	C(CHHS)(CC3)(OC)(H)	C(CCC)(OC)(O)	O(CCCH)(CCO)	C(CHHS)(CC3)(OC)(H)	C(CCC)(OC)(O)	118.3750	0.000	1	118.3750	0.000	1	117.7524	0.771	53	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CCFF)(CCHO)(OC)(H)	C(NCC)(OC)(O)	O(CCCH)(CNO)	C(CCFF)(CCHO)(OC)(H)	C(NCC)(OC)(O)	116.9160	0.000	1	116.9160	0.000	1	116.7838	0.482	51	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CCHO)(CC3)(OC)(H)	C(NCC)(OC)(O)	O(CCCH)(CNO)	C(CCHO)(CC3)(OC)(H)	C(NCC)(OC)(O)	116.5360	0.000	1	116.5360	0.000	1	116.7838	0.482	51	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CC[6]CH)(CCCH)(OC)(H)	C(NCH)(OC)(O)	O(CCCH)(CNO)	C(CC[6]CH)(CCCH)(OC)(H)	C(NCH)(OC)(O)	117.2870	0.000	1	117.2870	0.000	1	116.7838	0.482	51	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CClCH)2(OC)(H)	C(NC[6a]H)(OC)(O)	O(CCCH)(CNO)	C(CClCH)2(OC)(H)	C(NC[6a]H)(OC)(O)	116.4205	0.391	2	116.4205	0.153	2	116.7838	0.482	51	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CF3)2(OC)(H)	C(NCH)(OC)(O)	O(CCCH)(CNO)	C(CF3)2(OC)(H)	C(NCH)(OC)(O)	115.5250	0.000	1	115.5250	0.000	1	116.7838	0.482	51	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NCN)(OC)(O)	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NCN)(OC)(O)	116.9245	0.190	4	116.9245	0.036	4	116.7838	0.482	51	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NC[5]N)(OC)(O)	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NC[5]N)(OC)(O)	117.2822	1.015	6	117.2822	1.031	6	116.7838	0.482	51	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NC[5a]N)(OC)(O)	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NC[5a]N)(OC)(O)	117.9620	0.000	1	117.9620	0.000	1	116.7838	0.482	51	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NC[6]H)(OC)(O)	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NC[6]H)(OC)(O)	117.4210	0.000	1	117.4210	0.000	1	116.7838	0.482	51	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NC[6]N)(OC)(O)	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NC[6]N)(OC)(O)	117.1820	0.000	1	117.1820	0.000	1	116.7838	0.482	51	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NC[6a]H)(OC)(O)	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NC[6a]H)(OC)(O)	117.1396	0.347	5	117.1396	0.121	5	116.7838	0.482	51	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NC[6a]N)(OC)(O)	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NC[6a]N)(OC)(O)	117.9940	0.000	2	117.9940	0.000	2	116.7838	0.482	51	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NHN)(OC)(O)	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NHN)(OC)(O)	116.4260	0.485	20	116.4260	0.235	20	116.7838	0.482	51	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NNS)(OC)(O)	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NNS)(OC)(O)	116.6165	0.053	2	116.6165	0.003	2	116.7838	0.482	51	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NP[4]N)(OC)(O)	O(CCCH)(CNO)	C(CH3)2(OC)(H)	C(NP[4]N)(OC)(O)	116.3960	1.243	2	116.3960	1.545	2	116.7838	0.482	51	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CCCH)(CNO)	C(CHHN)(CH3)(OC)(H)	C(NHH)(OC)(O)	O(CCCH)(CNO)	C(CHHN)(CH3)(OC)(H)	C(NHH)(OC)(O)	116.6830	0.000	1	116.6830	0.000	1	116.7838	0.482	51	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:O-2:S-1:	O(CCCH)(CNS)	C(CH3)2(OC)(H)	C(NC[6a]H)(OC)(S)	O(CCCH)(CNS)	C(CH3)2(OC)(H)	C(NC[6a]H)(OC)(S)	120.4762	0.559	5	120.4762	0.312	5	120.4762	0.312	5	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[3,5,6]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[3,5,6]CH)(CC[6a]O)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[3,5,6]CH)(CC[6a]O)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.6020	0.000	1	117.6020	0.000	1	117.6020	0.000	1	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[3,5]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[3,5]CH)(CC[6a]O)	C(C[3,5]C[3,5]C[3]C[5])(CHHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[3,5]CH)(CC[6a]O)	C(C[3,5]C[3,5]C[3]C[5])(CHHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.6760	0.000	1	118.6760	0.000	1	118.6760	0.000	1	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[3]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[3]CH)(CC[6a]O)	C(C[3]C[3]2H)(CC[5]HH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[3]CH)(CC[6a]O)	C(C[3]C[3]2H)(CC[5]HH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.4710	0.000	1	118.4710	0.000	1	117.1524	1.269	5	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[3]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[3]CH)(CC[6a]O)	C(C[3]C[3]2H)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[3]CH)(CC[6a]O)	C(C[3]C[3]2H)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.9170	0.000	1	116.9170	0.000	1	117.1524	1.269	5	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[3]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[3]CH)(CC[6a]O)	C(C[3]C[3]N[3]H)(CCCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[3]CH)(CC[6a]O)	C(C[3]C[3]N[3]H)(CCCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.3700	0.000	1	117.3700	0.000	1	117.1524	1.269	5	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[3]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[3]CH)(CC[6a]O)	C(C[3]C[3]N[3]H)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[3]CH)(CC[6a]O)	C(C[3]C[3]N[3]H)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.5950	0.000	1	117.5950	0.000	1	117.1524	1.269	5	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[3]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[3]CH)(CC[6a]O)	C(C[3]C[3]O[3]H)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[3]CH)(CC[6a]O)	C(C[3]C[3]O[3]H)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	115.4090	0.000	1	115.4090	0.000	1	117.1524	1.269	5	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[3]-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CC[3]CH)(CNO)	C(C[3]C[3]2H)(CH3)(OC)(H)	C(NCH)(OC)(O)	O(CC[3]CH)(CNO)	C(C[3]C[3]2H)(CH3)(OC)(H)	C(NCH)(OC)(O)	116.6610	0.000	1	116.6610	0.000	1	117.4450	1.229	2	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[3]-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CC[3]CH)(CNO)	C(C[3]C[3]2H)(CH3)(OC)(H)	C(NC[3x6]H)(OC)(O)	O(CC[3]CH)(CNO)	C(C[3]C[3]2H)(CH3)(OC)(H)	C(NC[3x6]H)(OC)(O)	118.2290	0.000	1	118.2290	0.000	1	117.4450	1.229	2	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[3]2H)(CC[6a]O)	C(C[3]C[3]2H)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[3]2H)(CC[6a]O)	C(C[3]C[3]2H)2(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.8755	0.187	2	117.8755	0.035	2	117.8755	0.035	2	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[3]-4:C[6]-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[3]C[6]H)(CC[6a]O)	C(C[3]C[3]2H)(C[6]C[6]2H)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[3]C[6]H)(CC[6a]O)	C(C[3]C[3]2H)(C[6]C[6]2H)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.6530	0.000	1	117.6530	0.000	1	117.6530	0.000	1	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[3]-4:P-4:O-2:H-1:	N-3:O-2:O-1:	O(CC[3]HP)(CNO)	C(C[3]C[3]O[3]H)(PO3)(OC)(H)	C(NC[6a]H)(OC)(O)	O(CC[3]HP)(CNO)	C(C[3]C[3]O[3]H)(PO3)(OC)(H)	C(NC[6a]H)(OC)(O)	114.7660	0.000	1	114.7660	0.000	1	114.7660	0.000	1	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[4]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[4]CH)(CC[6a]O)	C(C[4]C[4]2Fe)(CC[4]HO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[4]CH)(CC[6a]O)	C(C[4]C[4]2Fe)(CC[4]HO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.8750	0.373	2	116.8750	0.139	2	116.8750	0.139	2	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5,6]-4:C[5]-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5,6]C[5]H)(CC[6a]O)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5,6]C[5]H)(CC[6a]O)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.4080	0.000	1	118.4080	0.000	1	118.4080	0.000	1	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CCHH)(OC)(H)	C(CCC)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CCHH)(OC)(H)	C(CCC)(OC)(O)	117.6243	1.276	3	117.6243	1.627	3	117.4687	2.257	6	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CC[3]HH)(OC)(H)	C(CCC)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CC[3]HH)(OC)(H)	C(CCC)(OC)(O)	119.3510	0.000	1	119.3510	0.000	1	117.4687	2.257	6	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-3:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C(CCC)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C(CCC)(OC)(O)	116.2940	1.287	2	116.2940	1.656	2	117.4687	2.257	6	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5,5]C[5]C)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5,5]C[5]C)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.2560	0.000	1	116.2560	0.000	1	117.0929	1.130	15	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5,5]C[5]H)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5,5]C[5]H)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.7330	0.000	1	116.7330	0.000	1	117.0929	1.130	15	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.0130	0.301	2	118.0130	0.091	2	117.0929	1.130	15	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]2Fe)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]2Fe)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.3010	0.516	3	116.3010	0.267	3	117.0929	1.130	15	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]2H)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]2H)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.7825	1.491	2	117.7825	2.224	2	117.0929	1.130	15	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]2H)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]2H)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.4590	0.000	1	117.4590	0.000	1	117.0929	1.130	15	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]O[5]H)(CCCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]O[5]H)(CCCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.9110	0.000	1	118.9110	0.000	1	117.0929	1.130	15	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.2117	0.771	3	116.2117	0.594	3	117.0929	1.130	15	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]CH)(CC[6a]O)	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.9050	0.000	1	117.9050	0.000	1	117.0929	1.130	15	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CC[5]CH)(CNO)	C(C[5]C[5,5]N[5,6]H)(CH3)(OC)(H)	C(NC[6a]H)(OC)(O)	O(CC[5]CH)(CNO)	C(C[5]C[5,5]N[5,6]H)(CH3)(OC)(H)	C(NC[6a]H)(OC)(O)	118.4330	0.000	1	118.4330	0.000	1	118.4330	0.000	1	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C-3:O-2:O-1:	O(CC[5]2H)(CCO)	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C(CCC)(OC)(O)	O(CC[5]2H)(CCO)	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C(CCC)(OC)(O)	117.6873	1.184	4	117.6873	1.402	4	116.8311	1.943	8	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C-3:O-2:O-1:	O(CC[5]2H)(CCO)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OC)(H)	C(CCC)(OC)(O)	O(CC[5]2H)(CCO)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OC)(H)	C(CCC)(OC)(O)	115.9750	1.085	4	115.9750	1.177	4	116.8311	1.943	8	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]2H)(CC[6a]O)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]2H)(CC[6a]O)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.0737	0.979	3	118.0737	0.959	3	118.0737	0.959	3	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[5]-4:C[6]-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[5]C[6]H)(CC[6a]O)	C(C[5]C[5,5]O[5]H)(C[6]C[6a]S[6]2)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[5]C[6]H)(CC[6a]O)	C(C[5]C[5,5]O[5]H)(C[6]C[6a]S[6]2)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.6740	0.000	1	118.6740	0.000	1	118.6740	0.000	1	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[6,6]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6,6]CH)(CC[6a]O)	C(C[6,6]C[6,6]2H)(CC3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6,6]CH)(CC[6a]O)	C(C[6,6]C[6,6]2H)(CC3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.6750	0.000	1	118.6750	0.000	1	118.6750	0.000	1	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]CH)(CC[6a]O)	C(C[6]C[3,6]C[6]H)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]CH)(CC[6a]O)	C(C[6]C[3,6]C[6]H)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.1280	0.000	1	118.1280	0.000	1	117.4005	2.052	8	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]CH)(CC[6a]O)	C(C[6]C[5,6]C[6]C)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]CH)(CC[6a]O)	C(C[6]C[5,6]C[6]C)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.7790	0.000	1	116.7790	0.000	1	117.4005	2.052	8	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]2C)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]2C)(CCHH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	115.5850	0.000	1	115.5850	0.000	1	117.4005	2.052	8	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]2H)(CCCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]2H)(CCCH)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.5350	0.000	1	118.5350	0.000	1	117.4005	2.052	8	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]2O)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]2O)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	116.5910	0.000	1	116.5910	0.000	1	117.4005	2.052	8	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]N[6]H)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]N[6]H)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.8150	0.000	1	118.8150	0.000	1	117.4005	2.052	8	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]O[6]H)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]O[6]H)(CHHO)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	119.1470	0.000	1	119.1470	0.000	1	117.4005	2.052	8	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]O[6]O)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]CH)(CC[6a]O)	C(C[6]C[6]O[6]O)(CH3)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	115.6240	0.000	1	115.6240	0.000	1	117.4005	2.052	8	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	N-3:O-2:O-1:	O(CC[6]CH)(CNO)	C(C[6]C[5,6]C[6]C)(CCHH)(OC)(H)	C(NCH)(OC)(O)	O(CC[6]CH)(CNO)	C(C[6]C[5,6]C[6]C)(CCHH)(OC)(H)	C(NCH)(OC)(O)	117.3025	0.250	2	117.3025	0.062	2	117.3025	0.062	2	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]2H)(CC[6a]O)	C(C[6]C[4,6]C[6]H)(C[6]C[6]2O)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]2H)(CC[6a]O)	C(C[6]C[4,6]C[6]H)(C[6]C[6]2O)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	118.3630	1.085	10	118.3630	1.177	10	118.3255	1.075	11	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:1:	C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C[6a]-3:O-2:O-1:	O(CC[6]2H)(CC[6a]O)	C(C[6]C[6]2H)(C[6]C[6]2O)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]2H)(CC[6a]O)	C(C[6]C[6]2H)(C[6]C[6]2O)(OC)(H)	C(C[6a]C[6a]2)(OC)(O)	117.9500	0.000	1	117.9500	0.000	1	118.3255	1.075	11	117.4461	1.349	181	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:2:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-3:N-2:O-2:	O(CCCH)(CCN)	C(CH3)2(OC)(H)	C(CC[6a]N)(NC[6])(OC)	O(CCCH)(CCN)	C(CH3)2(OC)(H)	C(CC[6a]N)(NC[6])(OC)	117.1805	1.404	2	117.1805	1.970	2	117.1805	1.970	2	118.9840	10.743	3	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:2:2:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:S-2:O-2:	O(CCCH)(CNS)	C(CH3)2(OC)(H)	C(NC[6a]H)(SCu)(OC)	O(CCCH)(CNS)	C(CH3)2(OC)(H)	C(NC[6a]H)(SCu)(OC)	122.5910	0.000	1	122.5910	0.000	1	122.5910	0.000	1	118.9840	10.743	3	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:3:2:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:C-3:O-2:	O(CCCH)(CCN)	C(CH3)2(OC)(H)	C(NNiC)(CNO)(OC)	O(CCCH)(CCN)	C(CH3)2(OC)(H)	C(NNiC)(CNO)(OC)	124.1205	1.754	2	124.1205	3.078	2	124.1205	3.078	2	124.1205	3.078	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	3:4:2:	C-4:C-3:	C-4:C-4:O-2:H-1:	N-3:C-4:O-2:	O(CCCH)(CCN)	C(CH3)2(OC)(H)	C(NB[3x3,3x5,12x6]H)(CCHH)(OC)	O(CCCH)(CCN)	C(CH3)2(OC)(H)	C(NB[3x3,3x5,12x6]H)(CCHH)(OC)	122.7675	0.936	2	122.7675	0.875	2	122.7675	0.875	2	122.7675	0.875	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:C-1:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)2(OC)(C)	C(CC[5]HH)(OC)(O)	O(CC3)(CCO)	C(CH3)2(OC)(C)	C(CC[5]HH)(OC)(O)	121.2340	0.000	1	121.2340	0.000	1	121.2340	0.000	1	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:H-1:	O(CCCH)(CCH)	C(CH3)2(OC)(H)	C(CH3)(OC)(H)	O(CCCH)(CCH)	C(CH3)2(OC)(H)	C(CH3)(OC)(H)	116.4100	0.000	1	116.4100	0.000	1	116.4100	0.000	1	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CBrCC)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CBrCC)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	120.5180	0.000	1	120.5180	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CBrCH)(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CBrCH)(CCHH)(OC)(H)	C(CH3)(OC)(O)	117.5080	0.000	1	117.5080	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CBrHH)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CBrHH)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	122.8410	0.000	1	122.8410	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC3)(CH3)(OC)(H)	C(CC[6a]HH)(OC)(O)	O(CCCH)(CCO)	C(CC3)(CH3)(OC)(H)	C(CC[6a]HH)(OC)(O)	117.3310	0.000	1	117.3310	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CCHH)(OC)(H)	C(CCCH)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CCHH)(OC)(H)	C(CCCH)(OC)(O)	118.4290	0.595	4	118.4290	0.354	4	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	118.9860	2.765	3	118.9860	7.647	3	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CCHH)(OC)(H)	C(CCHN)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CCHH)(OC)(H)	C(CCHN)(OC)(O)	119.2055	0.602	2	119.2055	0.362	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CCHH)(OC)(H)	C(CC[5]HH)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CCHH)(OC)(H)	C(CC[5]HH)(OC)(O)	116.0180	0.000	1	116.0180	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CCHH)(OC)(H)	C(CC[6a]CO)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CCHH)(OC)(H)	C(CC[6a]CO)(OC)(O)	117.2730	0.000	1	117.2730	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CCHH)(OC)(H)	C(CH3)(OC)(O)	118.2327	0.841	6	118.2327	0.707	6	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CCHN)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CCHN)(OC)(H)	C(CCHH)(OC)(O)	117.5190	0.000	1	117.5190	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CCHO)(OC)(H)	C(CCHO)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CCHO)(OC)(H)	C(CCHO)(OC)(O)	122.3970	0.100	2	122.3970	0.010	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CCHO)(OC)(H)	C(CH3)(OC)(O)	116.9600	0.000	1	116.9600	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CH3)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CH3)(OC)(H)	C(CCHH)(OC)(O)	120.3567	2.762	3	120.3567	7.626	3	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CH3)(OC)(H)	C(CC[6a]HH)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CH3)(OC)(H)	C(CC[6a]HH)(OC)(O)	120.6000	0.000	1	120.6000	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)(CHHO)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CCCH)(CHHO)(OC)(H)	C(CCHH)(OC)(O)	116.7550	0.000	1	116.7550	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)2(OC)(H)	C(CCHN)(OC)(O)	O(CCCH)(CCO)	C(CCCH)2(OC)(H)	C(CCHN)(OC)(O)	119.9075	2.815	2	119.9075	7.924	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)2(OC)(H)	C(CC[6a]CO)(OC)(O)	O(CCCH)(CCO)	C(CCCH)2(OC)(H)	C(CC[6a]CO)(OC)(O)	118.5540	0.000	1	118.5540	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCH)2(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCCH)2(OC)(H)	C(CH3)(OC)(O)	118.3148	0.912	13	118.3148	0.832	13	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCO)(CCHH)(OC)(H)	C(CCCH)(OC)(O)	O(CCCH)(CCO)	C(CCCO)(CCHH)(OC)(H)	C(CCCH)(OC)(O)	118.9350	0.000	1	118.9350	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCO)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CCCO)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	123.0410	0.000	1	123.0410	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCO)(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCCO)(CCHH)(OC)(H)	C(CH3)(OC)(O)	117.8967	0.906	4	117.8967	0.820	4	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCO)(CCHO)(OC)(H)	C(CCCH)(OC)(O)	O(CCCH)(CCO)	C(CCCO)(CCHO)(OC)(H)	C(CCCH)(OC)(O)	116.3385	0.080	2	116.3385	0.006	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCCO)(CHHO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCCO)(CHHO)(OC)(H)	C(CH3)(OC)(O)	117.8420	0.000	1	117.8420	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCFF)(CHHO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCFF)(CHHO)(OC)(H)	C(CH3)(OC)(O)	117.8830	0.000	1	117.8830	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CC3)(OC)(H)	C(CCCH)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CC3)(OC)(H)	C(CCCH)(OC)(O)	118.6975	0.371	4	118.6975	0.138	4	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CC3)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CC3)(OC)(H)	C(CH3)(OC)(O)	118.5465	0.443	2	118.5465	0.197	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CCHI)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CCHI)(OC)(H)	C(CH3)(OC)(O)	117.7410	0.000	1	117.7410	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CCHN)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CCHN)(OC)(H)	C(CH3)(OC)(O)	117.5570	0.970	2	117.5570	0.941	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CCHO)(OC)(H)	C(CCCH)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CCHO)(OC)(H)	C(CCCH)(OC)(O)	119.8780	0.000	1	119.8780	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CCHO)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CCHO)(OC)(H)	C(CCHH)(OC)(O)	119.2493	2.499	3	119.2493	6.245	3	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CCHO)(OC)(H)	C(CCHO)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CCHO)(OC)(H)	C(CCHO)(OC)(O)	118.4080	0.000	1	118.4080	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CCHO)(OC)(H)	C(CCl3)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CCHO)(OC)(H)	C(CCl3)(OC)(O)	116.3460	0.000	1	116.3460	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CCHO)(OC)(H)	C(CH3)(OC)(O)	118.1633	0.925	3	118.1633	0.856	3	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CH3)(OC)(H)	C(CC3)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CH3)(OC)(H)	C(CC3)(OC)(O)	117.6640	0.000	1	117.6640	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CH3)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CH3)(OC)(H)	C(CCHH)(OC)(O)	118.4210	2.231	12	118.4210	4.979	12	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CH3)(OC)(H)	C(CCHS)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CH3)(OC)(H)	C(CCHS)(OC)(O)	117.2130	1.024	3	117.2130	1.048	3	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CH3)(OC)(H)	C(CC[6]HH)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CH3)(OC)(H)	C(CC[6]HH)(OC)(O)	118.0007	0.129	3	118.0007	0.017	3	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CH3)(OC)(H)	C(CC[6a]HH)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CH3)(OC)(H)	C(CC[6a]HH)(OC)(O)	118.0583	0.846	3	118.0583	0.716	3	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)(CHHN)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHH)(CHHN)(OC)(H)	C(CH3)(OC)(O)	118.1090	0.000	1	118.1090	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)2(OC)(H)	C(CC[5]HH)(OC)(O)	O(CCCH)(CCO)	C(CCHH)2(OC)(H)	C(CC[5]HH)(OC)(O)	117.9290	0.000	1	117.9290	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)2(OC)(H)	C(CC[6a]HH)(OC)(O)	O(CCCH)(CCO)	C(CCHH)2(OC)(H)	C(CC[6a]HH)(OC)(O)	117.2000	0.000	1	117.2000	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHH)2(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHH)2(OC)(H)	C(CH3)(OC)(O)	118.2258	0.433	6	118.2258	0.188	6	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHN)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHN)(CCHO)(OC)(H)	C(CH3)(OC)(O)	117.3260	0.000	1	117.3260	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHN)(CH3)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CCHN)(CH3)(OC)(H)	C(CCHH)(OC)(O)	117.7815	0.023	2	117.7815	0.001	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHN)(CH3)(OC)(H)	C(CCHN)(OC)(O)	O(CCCH)(CCO)	C(CCHN)(CH3)(OC)(H)	C(CCHN)(OC)(O)	116.7680	1.317	2	116.7680	1.734	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)(CC3)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHO)(CC3)(OC)(H)	C(CH3)(OC)(O)	118.3345	0.977	6	118.3345	0.954	6	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)(CCHS)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHO)(CCHS)(OC)(H)	C(CH3)(OC)(O)	116.5920	0.000	1	116.5920	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)(CH3)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CCHO)(CH3)(OC)(H)	C(CCHH)(OC)(O)	118.9073	1.170	4	118.9073	1.369	4	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)(CH3)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHO)(CH3)(OC)(H)	C(CH3)(OC)(O)	116.9920	0.433	2	116.9920	0.187	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)(CHHN)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHO)(CHHN)(OC)(H)	C(CH3)(OC)(O)	118.4970	0.000	1	118.4970	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)(CHHO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHO)(CHHO)(OC)(H)	C(CH3)(OC)(O)	116.9381	1.149	17	116.9381	1.320	17	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)2(OC)(H)	C(CCCH)(OC)(O)	O(CCCH)(CCO)	C(CCHO)2(OC)(H)	C(CCCH)(OC)(O)	117.7125	0.247	2	117.7125	0.061	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CCHO)2(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CCHO)2(OC)(H)	C(CH3)(OC)(O)	117.3596	0.747	21	117.3596	0.558	21	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[3]HH)(CCCH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[3]HH)(CCCH)(OC)(H)	C(CH3)(OC)(O)	117.1170	0.976	2	117.1170	0.952	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[3]HO)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[3]HO)(CCHO)(OC)(H)	C(CH3)(OC)(O)	117.0870	0.000	1	117.0870	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[4]CC)(CCCH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[4]CC)(CCCH)(OC)(H)	C(CH3)(OC)(O)	118.6915	0.387	2	118.6915	0.150	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[4]CC)(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[4]CC)(CCHH)(OC)(H)	C(CH3)(OC)(O)	119.3870	0.000	1	119.3870	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[4]CC)(CH3)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[4]CC)(CH3)(OC)(H)	C(CH3)(OC)(O)	117.6800	0.000	1	117.6800	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[4]HO)(CHHO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[4]HO)(CHHO)(OC)(H)	C(CH3)(OC)(O)	118.4820	0.000	1	118.4820	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5,6]CH)(CC3)(OC)(H)	C(CBrHH)(OC)(O)	O(CCCH)(CCO)	C(CC[5,6]CH)(CC3)(OC)(H)	C(CBrHH)(OC)(O)	120.4000	0.000	1	120.4000	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5,6]CH)(CC3)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[5,6]CH)(CC3)(OC)(H)	C(CH3)(OC)(O)	118.6500	0.000	1	118.6500	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5]HH)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[5]HH)(CCHO)(OC)(H)	C(CH3)(OC)(O)	118.3390	0.000	1	118.3390	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5]HH)(CH3)(OC)(H)	C(CC[5]CH)(OC)(O)	O(CCCH)(CCO)	C(CC[5]HH)(CH3)(OC)(H)	C(CC[5]CH)(OC)(O)	116.3940	0.307	4	116.3940	0.094	4	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5]HH)(CHHN)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[5]HH)(CHHN)(OC)(H)	C(CH3)(OC)(O)	118.0440	0.000	1	118.0440	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5]HH)2(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[5]HH)2(OC)(H)	C(CH3)(OC)(O)	118.5240	0.000	1	118.5240	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5]HO)(CCCH)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CC[5]HO)(CCCH)(OC)(H)	C(CCHH)(OC)(O)	117.1220	0.000	1	117.1220	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5]HO)(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[5]HO)(CCHH)(OC)(H)	C(CH3)(OC)(O)	117.9560	0.000	1	117.9560	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5]HO)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[5]HO)(CCHO)(OC)(H)	C(CH3)(OC)(O)	118.2435	0.901	4	118.2435	0.811	4	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[5a]HH)(CH3)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[5a]HH)(CH3)(OC)(H)	C(CH3)(OC)(O)	117.8640	0.000	1	117.8640	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6]CH)(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[6]CH)(CCHH)(OC)(H)	C(CH3)(OC)(O)	116.8950	0.000	1	116.8950	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6]CO)(CCHH)(OC)(H)	C(CCCH)(OC)(O)	O(CCCH)(CCO)	C(CC[6]CO)(CCHH)(OC)(H)	C(CCCH)(OC)(O)	117.7190	0.000	1	117.7190	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6]HH)(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[6]HH)(CCHH)(OC)(H)	C(CH3)(OC)(O)	118.8290	0.000	1	118.8290	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6]HO)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[6]HO)(CCHO)(OC)(H)	C(CH3)(OC)(O)	117.7467	0.720	3	117.7467	0.519	3	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6]HO)(CH3)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[6]HO)(CH3)(OC)(H)	C(CH3)(OC)(O)	115.8990	0.000	1	115.8990	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6]HO)(CHHO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[6]HO)(CHHO)(OC)(H)	C(CH3)(OC)(O)	117.5049	1.412	7	117.5049	1.995	7	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6a]2H)(CCCH)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CC[6a]2H)(CCCH)(OC)(H)	C(CCHH)(OC)(O)	117.4370	0.000	1	117.4370	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6a]2H)(CH3)(OC)(H)	C(CCHN)(OC)(O)	O(CCCH)(CCO)	C(CC[6a]2H)(CH3)(OC)(H)	C(CCHN)(OC)(O)	118.2073	1.539	3	118.2073	2.368	3	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6a]CH)(CC3)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[6a]CH)(CC3)(OC)(H)	C(CH3)(OC)(O)	118.3700	0.000	1	118.3700	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6a]CH)(CCCH)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CC[6a]CH)(CCCH)(OC)(H)	C(CCHH)(OC)(O)	121.1040	0.000	1	121.1040	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6a]CH)(CCHH)(OC)(H)	C(CCCH)(OC)(O)	O(CCCH)(CCO)	C(CC[6a]CH)(CCHH)(OC)(H)	C(CCCH)(OC)(O)	123.9430	0.000	1	123.9430	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6a]C[5]H)(CH3)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[6a]C[5]H)(CH3)(OC)(H)	C(CH3)(OC)(O)	117.0410	0.000	1	117.0410	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6a]HH)(CCCH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[6a]HH)(CCCH)(OC)(H)	C(CH3)(OC)(O)	116.7260	0.000	1	116.7260	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6a]HH)(CCHH)(OC)(H)	C(CClHH)(OC)(O)	O(CCCH)(CCO)	C(CC[6a]HH)(CCHH)(OC)(H)	C(CClHH)(OC)(O)	115.3480	0.000	1	115.3480	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6a]HH)(CH3)(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CC[6a]HH)(CH3)(OC)(H)	C(CCHH)(OC)(O)	118.4165	0.883	2	118.4165	0.780	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6a]HN)(CH3)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[6a]HN)(CH3)(OC)(H)	C(CH3)(OC)(O)	116.9970	0.000	1	116.9970	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6a]HO)(CCFF)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[6a]HO)(CCFF)(OC)(H)	C(CH3)(OC)(O)	117.0060	0.000	1	117.0060	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CC[6a]HO)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CC[6a]HO)(CCHO)(OC)(H)	C(CH3)(OC)(O)	117.3845	0.467	2	117.3845	0.218	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CClHH)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CClHH)(CCHO)(OC)(H)	C(CH3)(OC)(O)	117.6840	0.000	1	117.6840	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CF3)2(OC)(H)	C(CC[6a]HH)(OC)(O)	O(CCCH)(CCO)	C(CF3)2(OC)(H)	C(CC[6a]HH)(OC)(O)	116.4400	0.000	1	116.4400	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CBrCH)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CBrCH)(OC)(O)	116.9070	0.000	1	116.9070	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC3)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC3)(OC)(O)	116.4920	0.000	1	116.4920	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCCH)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCCH)(OC)(O)	118.1180	0.061	2	118.1180	0.004	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCCN)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCCN)(OC)(O)	116.9510	0.000	1	116.9510	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCCO)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCCO)(OC)(O)	117.4555	0.585	4	117.4555	0.343	4	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCHN)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCHN)(OC)(O)	118.0445	1.156	16	118.0445	1.337	16	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCHO)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCHO)(OC)(O)	117.0494	0.710	5	117.0494	0.504	5	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCNN)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CCNN)(OC)(O)	116.3510	0.000	1	116.3510	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[5]CH)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[5]CH)(OC)(O)	118.2590	1.058	2	118.2590	1.119	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[5]HO)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[5]HO)(OC)(O)	116.3030	0.000	1	116.3030	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[5a]CO)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[5a]CO)(OC)(O)	117.7610	0.764	2	117.7610	0.583	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[5a]HH)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[5a]HH)(OC)(O)	117.9656	0.473	7	117.9656	0.223	7	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6a]2H)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6a]2H)(OC)(O)	118.3745	1.015	4	118.3745	1.031	4	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6a]CH)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6a]CH)(OC)(O)	117.2060	0.000	1	117.2060	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6a]CO)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6a]CO)(OC)(O)	118.1080	0.000	1	118.1080	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6a]HH)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6a]HH)(OC)(O)	116.2310	0.000	1	116.2310	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6a]HN)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6a]HN)(OC)(O)	117.4580	0.000	1	117.4580	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6a]HO)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC[6a]HO)(OC)(O)	118.5060	1.198	3	118.5060	1.436	3	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CH3)(OC)(O)	118.7410	0.168	2	118.7410	0.028	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CHHO)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CHHO)(OC)(O)	117.1456	0.647	7	117.1456	0.418	7	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CN[5]HH)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CN[5]HH)(OC)(O)	117.4700	0.000	1	117.4700	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CN[5a]HH)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CN[5a]HH)(OC)(O)	117.2230	0.000	1	117.2230	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CN[6]HH)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CN[6]HH)(OC)(O)	117.2740	0.000	1	117.2740	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CPdCH)(OC)(O)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CPdCH)(OC)(O)	119.5930	0.000	1	119.5930	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CHHN)(CHHO)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CHHN)(CHHO)(OC)(H)	C(CH3)(OC)(O)	116.6170	0.000	1	116.6170	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CHHS)2(OC)(H)	C(CCHH)(OC)(O)	O(CCCH)(CCO)	C(CHHS)2(OC)(H)	C(CCHH)(OC)(O)	115.9902	0.550	5	115.9902	0.302	5	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CN[5]CH)(CCCH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CN[5]CH)(CCCH)(OC)(H)	C(CH3)(OC)(O)	117.9595	0.385	2	117.9595	0.149	2	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CN[5a]HH)(CH3)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CN[5a]HH)(CH3)(OC)(H)	C(CH3)(OC)(O)	117.9400	0.000	1	117.9400	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CN[5a]HO)(CC3)(OC)(H)	C(CClHH)(OC)(O)	O(CCCH)(CCO)	C(CN[5a]HO)(CC3)(OC)(H)	C(CClHH)(OC)(O)	118.1780	0.000	1	118.1780	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CCCH)(CCO)	C(CSiHH)(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CCCH)(CCO)	C(CSiHH)(CCHH)(OC)(H)	C(CH3)(OC)(O)	117.7100	0.000	1	117.7100	0.000	1	117.9236	1.966	298	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:C[5]-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(CC[5,6,6]HH)(C[5]C[5]2O)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(CC[5,6,6]HH)(C[5]C[5]2O)(OC)(H)	C(CH3)(OC)(O)	118.4350	0.000	1	118.4350	0.000	1	118.4350	0.000	1	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C-4:P-4:O-2:H-1:	C-4:O-2:O-1:	O(CCHP)(CCO)	C(CH3)(PO3)(OC)(H)	C(CHHO)(OC)(O)	O(CCHP)(CCO)	C(CH3)(PO3)(OC)(H)	C(CHHO)(OC)(O)	117.8165	0.716	2	117.8165	0.513	2	117.8165	0.513	2	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[3,5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[3,5]CH)(CCO)	C(C[3,5]C[3,5]C[5]O[3])(CC[4]HH)(OC)(H)	C(CH3)(OC)(O)	O(CC[3,5]CH)(CCO)	C(C[3,5]C[3,5]C[5]O[3])(CC[4]HH)(OC)(H)	C(CH3)(OC)(O)	116.7560	0.000	1	116.7560	0.000	1	116.7560	0.000	1	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[3]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[3]CH)(CCO)	C(C[3]C[3]2H)(CC[6]HH)(OC)(H)	C(CC[6]HH)(OC)(O)	O(CC[3]CH)(CCO)	C(C[3]C[3]2H)(CC[6]HH)(OC)(H)	C(CC[6]HH)(OC)(O)	118.4470	0.689	2	118.4470	0.474	2	118.4961	2.598	7	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[3]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[3]CH)(CCO)	C(C[3]C[3]O[3]C)(CC[5]HH)(OC)(H)	C(CH3)(OC)(O)	O(CC[3]CH)(CCO)	C(C[3]C[3]O[3]C)(CC[5]HH)(OC)(H)	C(CH3)(OC)(O)	115.5870	0.000	1	115.5870	0.000	1	118.4961	2.598	7	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[3]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[3]CH)(CCO)	C(C[3]C[3]O[3]H)(CCCH)(OC)(H)	C(CH3)(OC)(O)	O(CC[3]CH)(CCO)	C(C[3]C[3]O[3]H)(CCCH)(OC)(H)	C(CH3)(OC)(O)	121.0170	0.000	1	121.0170	0.000	1	118.4961	2.598	7	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[3]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[3]CH)(CCO)	C(C[3]C[3]O[3]H)(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CC[3]CH)(CCO)	C(C[3]C[3]O[3]H)(CCHH)(OC)(H)	C(CH3)(OC)(O)	118.8280	0.202	2	118.8280	0.041	2	118.4961	2.598	7	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[3]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[3]CH)(CCO)	C(C[3]C[3]S[3]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CC[3]CH)(CCO)	C(C[3]C[3]S[3]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	118.3190	0.000	1	118.3190	0.000	1	118.4961	2.598	7	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[3]-4:C[5]-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[3]C[5]H)(CCO)	C(C[3]C[3]O[3]C)(C[5]C[5]2H)(OC)(H)	C(CH3)(OC)(O)	O(CC[3]C[5]H)(CCO)	C(C[3]C[3]O[3]C)(C[5]C[5]2H)(OC)(H)	C(CH3)(OC)(O)	116.9320	0.000	1	116.9320	0.000	1	116.9320	0.000	1	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[3]-4:C[5]-4:O-2:H-1:	C[3]-4:O-2:O-1:	O(CC[3]C[5]H)(CC[3]O)	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(OC)(H)	C(C[3]C[3]O[3]C)(OC)(O)	O(CC[3]C[5]H)(CC[3]O)	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(OC)(H)	C(C[3]C[3]O[3]C)(OC)(O)	118.0350	0.165	2	118.0350	0.027	2	118.0350	0.027	2	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[4,5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[4,5]CH)(CCO)	C(C[4,5]C[4,5]C[4]O[5])(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CC[4,5]CH)(CCO)	C(C[4,5]C[4,5]C[4]O[5])(CCHH)(OC)(H)	C(CH3)(OC)(O)	117.5660	0.000	1	117.5660	0.000	1	118.2500	0.376	3	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[4,5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[4,5]CH)(CCO)	C(C[4,5]C[4,5]C[4]O[5])(CC[5,6]HH)(OC)(H)	C(CH3)(OC)(O)	O(CC[4,5]CH)(CCO)	C(C[4,5]C[4,5]C[4]O[5])(CC[5,6]HH)(OC)(H)	C(CH3)(OC)(O)	118.5920	0.222	2	118.5920	0.049	2	118.2500	0.376	3	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[4]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[4]CH)(CCO)	C(C[4]C[4,5]C[4]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CC[4]CH)(CCO)	C(C[4]C[4,5]C[4]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	117.8930	0.000	1	117.8930	0.000	1	118.6240	1.069	2	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[4]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[4]CH)(CCO)	C(C[4]C[4]N[4]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CC[4]CH)(CCO)	C(C[4]C[4]N[4]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	119.3550	0.000	1	119.3550	0.000	1	118.6240	1.069	2	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5,5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5,5]CH)(CCO)	C(C[5,5]C[5,5]C[5]O[5])(CC[6]HH)(OC)(H)	C(CH3)(OC)(O)	O(CC[5,5]CH)(CCO)	C(C[5,5]C[5,5]C[5]O[5])(CC[6]HH)(OC)(H)	C(CH3)(OC)(O)	116.2220	0.000	1	116.2220	0.000	1	116.2220	0.000	1	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5,6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5,6]CH)(CCO)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(OC)(H)	C(CCHH)(OC)(O)	O(CC[5,6]CH)(CCO)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(OC)(H)	C(CCHH)(OC)(O)	119.0275	1.539	4	119.0275	2.370	4	119.3200	2.205	5	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5,6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5,6]CH)(CCO)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(OC)(H)	C(CH3)(OC)(O)	O(CC[5,6]CH)(CCO)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(OC)(H)	C(CH3)(OC)(O)	120.4900	0.000	1	120.4900	0.000	1	119.3200	2.205	5	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5,6]-4:C[5]-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5,6]C[5]H)(CCO)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C(CH3)(OC)(O)	O(CC[5,6]C[5]H)(CCO)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C(CH3)(OC)(O)	119.4760	0.878	4	119.4760	0.772	4	119.4760	0.772	4	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[3]C[5]O[5])(CC[5,6]HO)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[3]C[5]O[5])(CC[5,6]HO)(OC)(H)	C(CH3)(OC)(O)	117.5895	0.224	2	117.5895	0.050	2	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5,5]C[5]H)(CCCO)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5,5]C[5]H)(CCCO)(OC)(H)	C(CH3)(OC)(O)	118.9050	0.635	2	118.9050	0.403	2	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C(CCHH)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C(CCHH)(OC)(O)	116.9720	0.000	1	116.9720	0.000	1	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C(CH3)(OC)(O)	117.9180	0.545	6	117.9180	0.297	6	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]2Fe)(CH3)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]2Fe)(CH3)(OC)(H)	C(CH3)(OC)(O)	117.5208	0.866	4	117.5208	0.750	4	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CCHH)(OC)(H)	C(CH3)(OC)(O)	117.5671	0.703	7	117.5671	0.494	7	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	117.7770	0.338	2	117.7770	0.114	2	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CC[3]HH)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CC[3]HH)(OC)(H)	C(CH3)(OC)(O)	117.4250	0.000	1	117.4250	0.000	1	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CH3)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]2H)(CH3)(OC)(H)	C(CH3)(OC)(O)	117.2510	0.000	1	117.2510	0.000	1	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]2O)(CCCH)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]2O)(CCCH)(OC)(H)	C(CH3)(OC)(O)	117.7610	1.057	9	117.7610	1.118	9	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C(CH3)(OC)(O)	116.6910	1.088	4	116.6910	1.184	4	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]N[5]C)(CCCH)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]N[5]C)(CCCH)(OC)(H)	C(CH3)(OC)(O)	117.0820	0.000	2	117.0820	0.000	2	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]C)(CC3)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]C)(CC3)(OC)(H)	C(CH3)(OC)(O)	117.7280	0.272	2	117.7280	0.074	2	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]C)(CCCH)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]C)(CCCH)(OC)(H)	C(CH3)(OC)(O)	117.4590	0.000	1	117.4590	0.000	1	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	C(CCCF)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	C(CCCF)(OC)(O)	117.8720	0.000	1	117.8720	0.000	1	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	C(CCCH)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	C(CCCH)(OC)(O)	117.6870	0.000	1	117.6870	0.000	1	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	C(CC[6a]CO)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	C(CC[6a]CO)(OC)(O)	117.2950	0.000	1	117.2950	0.000	1	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]C)(CC[5,6]HO)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]C)(CC[5,6]HO)(OC)(H)	C(CH3)(OC)(O)	117.2713	0.385	3	117.2713	0.148	3	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C(CCCH)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C(CCCH)(OC)(O)	117.1736	1.309	12	117.1736	1.713	12	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C(CCCH)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C(CCCH)(OC)(O)	116.1210	0.000	1	116.1210	0.000	1	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C(CCHH)(OC)(O)	116.1160	0.000	1	116.1160	0.000	1	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C(CH3)(OC)(O)	118.7530	0.000	1	118.7530	0.000	1	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	117.8115	0.441	2	117.8115	0.194	2	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CC[3]CH)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CC[3]CH)(OC)(H)	C(CH3)(OC)(O)	117.3370	0.000	1	117.3370	0.000	1	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C(CH3)(OC)(O)	116.9124	0.513	7	116.9124	0.263	7	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]CH)(CCO)	C(C[5]N[5]S[5]H)(CCHN)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]CH)(CCO)	C(C[5]N[5]S[5]H)(CCHN)(OC)(H)	C(CH3)(OC)(O)	116.0850	0.000	1	116.0850	0.000	1	117.4160	0.815	76	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]2H)(CCO)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C(CCCH)(OC)(O)	O(CC[5]2H)(CCO)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C(CCCH)(OC)(O)	117.6500	0.000	1	117.6500	0.000	1	118.4154	1.055	5	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]2H)(CCO)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]2H)(CCO)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C(CH3)(OC)(O)	120.0530	0.000	1	120.0530	0.000	1	118.4154	1.055	5	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C[5]-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]2H)(CCO)	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]2H)(CCO)	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C(CH3)(OC)(O)	118.1247	0.592	3	118.1247	0.350	3	118.4154	1.055	5	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[5]-4:C[6]-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]C[6]H)(CCO)	C(C[5]C[5]2H)(C[6]C[6]2H)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]C[6]H)(CCO)	C(C[5]C[5]2H)(C[6]C[6]2H)(OC)(H)	C(CH3)(OC)(O)	114.8040	0.000	1	114.8040	0.000	1	114.8040	0.000	1	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[5,6,6]C[6]H)(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[5,6,6]C[6]H)(CCHH)(OC)(H)	C(CH3)(OC)(O)	117.5130	0.126	2	117.5130	0.016	2	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[5,6]C[6]C)(CCHH)(OC)(H)	C(CClHH)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[5,6]C[6]C)(CCHH)(OC)(H)	C(CClHH)(OC)(O)	116.6130	0.000	1	116.6130	0.000	1	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[5,6]C[6]C)(CCHH)(OC)(H)	C(CHHO)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[5,6]C[6]C)(CCHH)(OC)(H)	C(CHHO)(OC)(O)	117.5060	0.000	1	117.5060	0.000	1	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[5,6]C[6]C)(CCHH)(OC)(H)	C(CHHS)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[5,6]C[6]C)(CCHH)(OC)(H)	C(CHHS)(OC)(O)	117.5957	0.371	3	117.5957	0.137	3	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[5,6]C[6]C)(CC[6]HO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[5,6]C[6]C)(CC[6]HO)(OC)(H)	C(CH3)(OC)(O)	116.0470	0.000	1	116.0470	0.000	1	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[5,6]O[6]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[5,6]O[6]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	117.4590	1.194	2	117.4590	1.425	2	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6,6]C[6]C)(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6,6]C[6]C)(CCHH)(OC)(H)	C(CH3)(OC)(O)	117.1270	0.000	1	117.1270	0.000	1	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6,6a]C[6]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6,6a]C[6]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	117.4213	0.746	3	117.4213	0.557	3	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6,6a]N[6]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6,6a]N[6]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	116.6340	0.000	1	116.6340	0.000	1	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6]2C)(CC[5]HO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6]2C)(CC[5]HO)(OC)(H)	C(CH3)(OC)(O)	118.0290	0.000	1	118.0290	0.000	1	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6]2C)(CC[6]HH)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6]2C)(CC[6]HH)(OC)(H)	C(CH3)(OC)(O)	116.8890	0.000	1	116.8890	0.000	1	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6]2C)(CC[6]HO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6]2C)(CC[6]HO)(OC)(H)	C(CH3)(OC)(O)	116.0130	0.000	1	116.0130	0.000	1	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6]2O)(CCHO)(OC)(H)	C(CCCH)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6]2O)(CCHO)(OC)(H)	C(CCCH)(OC)(O)	118.6530	0.000	1	118.6530	0.000	1	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6]O[6]H)(CCCO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6]O[6]H)(CCCO)(OC)(H)	C(CH3)(OC)(O)	118.7525	1.008	2	118.7525	1.015	2	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6]O[6]H)(CCHH)(OC)(H)	C(CC[6a]CO)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6]O[6]H)(CCHH)(OC)(H)	C(CC[6a]CO)(OC)(O)	116.3650	0.000	1	116.3650	0.000	1	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6]O[6]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6]O[6]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	117.8670	0.416	5	117.8670	0.173	5	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6]O[6]H)(CH3)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6]O[6]H)(CH3)(OC)(H)	C(CH3)(OC)(O)	117.9230	0.000	1	117.9230	0.000	1	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6]O[6]H)(CHHO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6]O[6]H)(CHHO)(OC)(H)	C(CH3)(OC)(O)	117.9800	0.000	1	117.9800	0.000	1	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]CH)(CCO)	C(C[6]C[6]S[6]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	O(CC[6]CH)(CCO)	C(C[6]C[6]S[6]H)(CCHO)(OC)(H)	C(CH3)(OC)(O)	118.6720	0.000	1	118.6720	0.000	1	117.5429	0.669	30	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C[5]-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[5]C[6]H)(CCO)	C(C[6]C[4,6]C[6]H)(C[5]C[5]2C)(OC)(H)	C(CH3)(OC)(O)	O(CC[5]C[6]H)(CCO)	C(C[6]C[4,6]C[6]H)(C[5]C[5]2C)(OC)(H)	C(CH3)(OC)(O)	119.1850	0.000	1	119.1850	0.000	1	119.1850	0.000	1	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	C[6]-4:C[6]-4:O-2:H-1:	C-4:O-2:O-1:	O(CC[6]2H)(CCO)	C(C[6]C[6]2H)2(OC)(H)	C(CH3)(OC)(O)	O(CC[6]2H)(CCO)	C(C[6]C[6]2H)2(OC)(H)	C(CH3)(OC)(O)	116.0960	0.000	1	116.0960	0.000	1	116.0960	0.000	1	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:1:	C-4:C-3:	P[5]-4:C-4:O-2:H-1:	C-4:O-2:O-1:	O(CP[5]CH)(CCO)	C(P[5]N[5]2O)(CCHH)(OC)(H)	C(CH3)(OC)(O)	O(CP[5]CH)(CCO)	C(P[5]N[5]2O)(CCHH)(OC)(H)	C(CH3)(OC)(O)	118.5710	0.000	1	118.5710	0.000	1	118.5710	0.000	1	117.8503	1.755	444	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:2:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:N-2:O-2:	O(CCCH)(CCN)	C(CH3)2(OC)(H)	C(CH3)(NOs)(OC)	O(CCCH)(CCN)	C(CH3)2(OC)(H)	C(CH3)(NOs)(OC)	117.5410	0.000	1	117.5410	0.000	1	117.5410	0.000	1	119.0550	4.584	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:2:2:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:O-2:O-2:	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC3)(OZr)(OC)	O(CCCH)(CCO)	C(CH3)2(OC)(H)	C(CC3)(OZr)(OC)	120.5690	0.000	1	120.5690	0.000	1	120.5690	0.000	1	119.0550	4.584	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:3:2:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:C-3:O-2:	O(CCCH)(CCC)	C(CCCH)(CHHN)(OC)(H)	C(CHHN)(CCH)(OC)	O(CCCH)(CCC)	C(CCCH)(CHHN)(OC)(H)	C(CHHN)(CCH)(OC)	119.8255	0.490	2	119.8255	0.240	2	118.1327	8.717	3	119.0085	8.880	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:3:2:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:C-3:O-2:	O(CCCH)(CCC)	C(CCHO)2(OC)(H)	C(CC[6a]HH)(CCH)(OC)	O(CCCH)(CCC)	C(CCHO)2(OC)(H)	C(CC[6a]HH)(CCH)(OC)	114.7470	0.000	1	114.7470	0.000	1	118.1327	8.717	3	119.0085	8.880	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:2:1:	4:3:2:	C-4:C-3:	C-4:C-4:O-2:H-1:	C-4:N-3:O-2:	O(CCCH)(CCN)	C(CH3)2(OC)(H)	C(CCHH)(NPtH)(OC)	O(CCCH)(CCN)	C(CH3)2(OC)(H)	C(CCHH)(NPtH)(OC)	121.6360	0.000	1	121.6360	0.000	1	121.6360	0.000	1	119.0085	8.880	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:3:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-3:O-2:	N-2:O-2:O-1:	O(CC3)(CNO)	C(CH3)2(CHH)(OC)	C(NC[6])(OC)(O)	O(CC3)(CNO)	C(CH3)2(CHH)(OC)	C(NC[6])(OC)(O)	120.5590	0.000	1	120.5590	0.000	1	120.5590	0.000	1	120.5590	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:3:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-3:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)2(CHH)(OC)	C(NC[6a]C)(OC)(O)	O(CC3)(CNO)	C(CH3)2(CHH)(OC)	C(NC[6a]C)(OC)(O)	121.2920	0.000	1	121.2920	0.000	1	121.2920	0.000	1	121.2920	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:3:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CCCH)(CH3)(CCH)(OC)	C(CC3)(OC)(O)	O(CC3)(CCO)	C(CCCH)(CH3)(CCH)(OC)	C(CC3)(OC)(O)	120.1420	0.000	1	120.1420	0.000	1	119.5170	2.666	4	119.5170	2.666	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:3:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)2(CCH)(OC)	C(CCHH)(OC)(O)	O(CC3)(CCO)	C(CH3)2(CCH)(OC)	C(CCHH)(OC)(O)	118.8820	0.000	1	118.8820	0.000	1	119.5170	2.666	4	119.5170	2.666	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:3:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)2(CCO)(OC)	C(CH3)(OC)(O)	O(CC3)(CCO)	C(CH3)2(CCO)(OC)	C(CH3)(OC)(O)	117.6240	0.000	1	117.6240	0.000	1	119.5170	2.666	4	119.5170	2.666	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:3:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-3:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)2(CHH)(OC)	C(CC[6]CH)(OC)(O)	O(CC3)(CCO)	C(CH3)2(CHH)(OC)	C(CC[6]CH)(OC)(O)	121.4200	0.000	1	121.4200	0.000	1	119.5170	2.666	4	119.5170	2.666	4	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-2:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC)(OC)(O)	120.9320	1.021	23	120.9320	1.042	23	120.9011	0.828	38	120.6988	1.157	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-2:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[5])(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[5])(OC)(O)	121.0082	0.427	6	121.0082	0.183	6	120.9011	0.828	38	120.6988	1.157	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-2:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[5a])(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[5a])(OC)(O)	120.4800	0.000	1	120.4800	0.000	1	120.9011	0.828	38	120.6988	1.157	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-2:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6,6])(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6,6])(OC)(O)	120.9020	0.000	1	120.9020	0.000	1	120.9011	0.828	38	120.6988	1.157	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-2:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6])(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6])(OC)(O)	121.4817	0.753	3	121.4817	0.567	3	120.9011	0.828	38	120.6988	1.157	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-2:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6a])(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6a])(OC)(O)	119.6460	1.093	2	119.6460	1.195	2	120.9011	0.828	38	120.6988	1.157	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-2:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NN)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NN)(OC)(O)	120.7670	0.000	1	120.7670	0.000	1	120.9011	0.828	38	120.6988	1.157	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-2:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NO)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NO)(OC)(O)	120.8730	0.000	1	120.8730	0.000	1	120.9011	0.828	38	120.6988	1.157	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	O-2:O-2:O-1:	O(CC3)(COO)	C(CCHH)(CH3)2(OC)	C(OC[6a])(OC)(O)	O(CC3)(COO)	C(CCHH)(CH3)2(OC)	C(OC[6a])(OC)(O)	120.1925	0.009	2	120.1925	0.000	2	120.4853	1.446	36	120.6988	1.157	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	O-2:O-2:O-1:	O(CC3)(COO)	C(CH3)3(OC)	C(OC)(ON)(O)	O(CC3)(COO)	C(CH3)3(OC)	C(OC)(ON)(O)	120.3390	0.000	1	120.3390	0.000	1	120.4853	1.446	36	120.6988	1.157	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	O-2:O-2:O-1:	O(CC3)(COO)	C(CH3)3(OC)	C(OC)2(O)	O(CC3)(COO)	C(CH3)3(OC)	C(OC)2(O)	120.2761	1.129	15	120.2761	1.275	15	120.4853	1.446	36	120.6988	1.157	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	O-2:O-2:O-1:	O(CC3)(COO)	C(CH3)3(OC)	C(OC[5])(OC)(O)	O(CC3)(COO)	C(CH3)3(OC)	C(OC[5])(OC)(O)	120.1280	0.000	1	120.1280	0.000	1	120.4853	1.446	36	120.6988	1.157	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	O-2:O-2:O-1:	O(CC3)(COO)	C(CH3)3(OC)	C(OC[5a])(OC)(O)	O(CC3)(COO)	C(CH3)3(OC)	C(OC[5a])(OC)(O)	120.2040	0.086	2	120.2040	0.007	2	120.4853	1.446	36	120.6988	1.157	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	O-2:O-2:O-1:	O(CC3)(COO)	C(CH3)3(OC)	C(OC[6])(OC)(O)	O(CC3)(COO)	C(CH3)3(OC)	C(OC[6])(OC)(O)	121.3866	1.982	7	121.3866	3.930	7	120.4853	1.446	36	120.6988	1.157	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	2:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	O-2:O-2:O-1:	O(CC3)(COO)	C(CH3)3(OC)	C(OC[6a])(OC)(O)	O(CC3)(COO)	C(CH3)3(OC)	C(OC[6a])(OC)(O)	120.2954	0.544	8	120.2954	0.296	8	120.4853	1.446	36	120.6988	1.157	74	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	2:4:2:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-2:C-4:O-2:	O(CC3)(CCN)	C(CH3)3(OC)	C(NC[5a])(CF3)(OC)	O(CC3)(CCN)	C(CH3)3(OC)	C(NC[5a])(CF3)(OC)	123.0030	0.000	1	123.0030	0.000	1	123.0030	0.000	1	123.0030	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:H-1:	O(CC3)(CCH)	C(CH3)3(OC)	C(CCH)(OC)(H)	O(CC3)(CCH)	C(CH3)3(OC)	C(CCH)(OC)(H)	116.6060	0.000	1	116.6060	0.000	1	116.6060	0.000	1	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC3)(CCO)	C(CCHH)(CCHO)(CH3)(OC)	C(CCC)(OC)(O)	O(CC3)(CCO)	C(CCHH)(CCHO)(CH3)(OC)	C(CCC)(OC)(O)	128.9840	1.001	2	128.9840	1.003	2	121.6239	2.315	72	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCC)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCC)(OC)(O)	121.6137	0.668	12	121.6137	0.447	12	121.6239	2.315	72	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(OC)(O)	121.5334	1.089	27	121.5334	1.186	27	121.6239	2.315	72	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCN)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCN)(OC)(O)	121.3615	0.660	2	121.3615	0.435	2	121.6239	2.315	72	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCO)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCO)(OC)(O)	120.6585	0.095	2	120.6585	0.009	2	121.6239	2.315	72	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCP)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCP)(OC)(O)	121.9615	0.520	2	121.9615	0.270	2	121.6239	2.315	72	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5]C)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5]C)(OC)(O)	121.1084	0.990	5	121.1084	0.980	5	121.6239	2.315	72	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5]H)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5]H)(OC)(O)	120.8830	0.000	1	120.8830	0.000	1	121.6239	2.315	72	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5]O)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5]O)(OC)(O)	123.1980	0.000	1	123.1980	0.000	1	121.6239	2.315	72	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5a]C)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5a]C)(OC)(O)	122.0385	0.384	2	122.0385	0.147	2	121.6239	2.315	72	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]C)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]C)(OC)(O)	120.3440	0.000	1	120.3440	0.000	1	121.6239	2.315	72	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]N)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]N)(OC)(O)	121.1350	0.000	1	121.1350	0.000	1	121.6239	2.315	72	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CGe[6]C)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CGe[6]C)(OC)(O)	120.8530	0.000	1	120.8530	0.000	1	121.6239	2.315	72	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CN[5]C)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CN[5]C)(OC)(O)	121.8590	0.000	1	121.8590	0.000	1	121.6239	2.315	72	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(COO)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(COO)(OC)(O)	121.0278	0.224	12	121.0278	0.050	12	121.6239	2.315	72	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CCHH)(CH3)2(OC)	C(NC[6a]H)(OC)(O)	O(CC3)(CNO)	C(CCHH)(CH3)2(OC)	C(NC[6a]H)(OC)(O)	120.8530	0.000	1	120.8530	0.000	1	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CC[6]HH)(CCl2H)(CH3)(OC)	C(NHH)(OC)(O)	O(CC3)(CNO)	C(CC[6]HH)(CCl2H)(CH3)(OC)	C(NHH)(OC)(O)	120.4620	0.000	1	120.4620	0.000	1	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NCC)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NCC)(OC)(O)	120.7183	0.999	56	120.7183	0.998	56	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NCH)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NCH)(OC)(O)	120.8694	0.955	583	120.8694	0.912	583	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NCN)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NCN)(OC)(O)	120.7127	1.249	11	120.7127	1.561	11	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NCO)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NCO)(OC)(O)	119.6587	0.389	4	119.6587	0.151	4	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NCP)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NCP)(OC)(O)	120.4795	0.467	2	120.4795	0.218	2	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NCS)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NCS)(OC)(O)	120.7240	1.000	5	120.7240	1.000	5	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[3]C)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[3]C)(OC)(O)	121.0356	0.763	7	121.0356	0.583	7	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[3]H)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[3]H)(OC)(O)	119.8740	0.000	1	119.8740	0.000	1	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[3x4]H)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[3x4]H)(OC)(O)	121.5450	0.000	1	121.5450	0.000	1	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[3x4]N)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[3x4]N)(OC)(O)	119.9190	0.000	1	119.9190	0.000	1	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[3x6]H)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[3x6]H)(OC)(O)	121.1173	0.676	3	121.1173	0.456	3	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[4]H)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[4]H)(OC)(O)	121.4520	0.813	9	121.4520	0.661	9	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[5,6]H)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[5,6]H)(OC)(O)	120.8170	0.000	1	120.8170	0.000	1	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[5]H)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[5]H)(OC)(O)	120.9305	0.844	120	120.9305	0.713	120	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[5]N)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[5]N)(OC)(O)	120.6643	0.714	10	120.6643	0.510	10	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[5]O)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[5]O)(OC)(O)	121.0975	0.586	2	121.0975	0.344	2	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[5a]C)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[5a]C)(OC)(O)	119.3178	1.022	5	119.3178	1.045	5	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[5a]H)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[5a]H)(OC)(O)	120.3050	0.706	12	120.3050	0.499	12	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6,6]H)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6,6]H)(OC)(O)	121.2943	0.656	8	121.2943	0.431	8	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6]C)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6]C)(OC)(O)	121.1151	0.975	7	121.1151	0.950	7	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6]H)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6]H)(OC)(O)	120.5881	0.929	49	120.5881	0.863	49	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6]N)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6]N)(OC)(O)	120.4230	0.162	3	120.4230	0.026	3	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6]O)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6]O)(OC)(O)	121.1730	0.000	1	121.1730	0.000	1	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6]P)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6]P)(OC)(O)	120.8735	0.354	2	120.8735	0.126	2	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6a]2)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6a]2)(OC)(O)	120.6562	0.986	8	120.6562	0.973	8	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6a]C)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6a]C)(OC)(O)	120.6713	1.090	40	120.6713	1.188	40	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6a]Cu)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6a]Cu)(OC)(O)	120.5450	0.000	1	120.5450	0.000	1	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6a]H)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6a]H)(OC)(O)	120.7539	0.966	85	120.7539	0.932	85	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6a]N)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6a]N)(OC)(O)	120.7930	0.866	11	120.7930	0.750	11	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6a]N[5])(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NC[6a]N[5])(OC)(O)	120.6390	0.000	1	120.6390	0.000	1	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NHH)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NHH)(OC)(O)	120.9690	0.000	1	120.9690	0.000	1	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NHN)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NHN)(OC)(O)	120.7539	1.089	39	120.7539	1.185	39	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NHO)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NHO)(OC)(O)	120.8892	0.287	9	120.8892	0.083	9	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NN[3]C)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NN[3]C)(OC)(O)	121.2380	0.000	1	121.2380	0.000	1	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NN[4]H)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NN[4]H)(OC)(O)	120.4940	0.669	5	120.4940	0.447	5	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NN[5]H)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NN[5]H)(OC)(O)	120.4203	0.283	3	120.4203	0.080	3	120.8175	0.895	1109	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C[6]-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC[6]CC)(CCO)	C(C[6]C[6]2H)(CH3)2(OC)	C(CCH)(OC)(O)	O(CC[6]CC)(CCO)	C(C[6]C[6]2H)(CH3)2(OC)	C(CCH)(OC)(O)	124.0453	2.548	3	124.0453	6.494	3	123.2758	6.698	4	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C[6]-4:C-4:C-4:O-2:	C-3:O-2:O-1:	O(CC[6]CC)(CCO)	C(C[6]C[6]O[6]H)(CCHH)(CH3)(OC)	C(CHH)(OC)(O)	O(CC[6]CC)(CCO)	C(C[6]C[6]O[6]H)(CCHH)(CH3)(OC)	C(CHH)(OC)(O)	120.9670	0.000	1	120.9670	0.000	1	123.2758	6.698	4	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:1:	C-4:C-3:	C[6]-4:C-4:C-4:O-2:	C[6a]-3:O-2:O-1:	O(CC[6]CC)(CC[6a]O)	C(C[6]C[6]2H)(CH3)2(OC)	C(C[6a]C[6a]2)(OC)(O)	O(CC[6]CC)(CC[6a]O)	C(C[6]C[6]2H)(CH3)2(OC)	C(C[6a]C[6a]2)(OC)(O)	121.2800	0.000	1	121.2800	0.000	1	121.2800	0.000	1	120.8715	1.064	1187	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:2:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-2:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(OAl)(OC)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(OAl)(OC)	122.8213	0.524	3	122.8213	0.274	3	121.4454	0.670	32	121.4454	0.670	32	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:2:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-2:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(OCo)(OC)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(OCo)(OC)	121.0682	0.336	5	121.0682	0.113	5	121.4454	0.670	32	121.4454	0.670	32	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:2:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-2:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(OCu)(OC)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(OCu)(OC)	122.1580	0.000	1	122.1580	0.000	1	121.4454	0.670	32	121.4454	0.670	32	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:2:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-2:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(OFe)(OC)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(OFe)(OC)	121.4832	0.627	5	121.4832	0.393	5	121.4454	0.670	32	121.4454	0.670	32	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:2:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-2:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(OLi)(OC)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(OLi)(OC)	120.3058	0.900	4	120.3058	0.809	4	121.4454	0.670	32	121.4454	0.670	32	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:2:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-2:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(OMg)(OC)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(OMg)(OC)	121.3222	0.254	5	121.3222	0.065	5	121.4454	0.670	32	121.4454	0.670	32	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:2:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-2:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(ONi)(OC)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(ONi)(OC)	121.8893	0.521	6	121.8893	0.271	6	121.4454	0.670	32	121.4454	0.670	32	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:2:2:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:O-2:O-2:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(OZn)(OC)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCH)(OZn)(OC)	121.2347	0.576	3	121.2347	0.331	3	121.4454	0.670	32	121.4454	0.670	32	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:3:2:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-3:C-3:O-2:	O(CC3)(CCC)	C(CH3)3(OC)	C(CCO)(CHN)(OC)	O(CC3)(CCC)	C(CH3)3(OC)	C(CCO)(CHN)(OC)	116.7010	0.000	1	116.7010	0.000	1	116.7010	0.000	1	119.5345	16.057	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	3:3:2:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-3:N-3:O-2:	O(CC3)(CNN)	C(CH3)3(OC)	C(NCuC)2(OC)	O(CC3)(CNN)	C(CH3)3(OC)	C(NCuC)2(OC)	122.3680	0.000	1	122.3680	0.000	1	122.3680	0.000	1	119.5345	16.057	2	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CCHH)(CCHO)(CH3)(OC)	C(CCCO)(OC)(O)	O(CC3)(CCO)	C(CCHH)(CCHO)(CH3)(OC)	C(CCCO)(OC)(O)	114.2140	0.000	1	114.2140	0.000	1	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CCHH)(CCHO)(CH3)(OC)	C(CCHH)(OC)(O)	O(CC3)(CCO)	C(CCHH)(CCHO)(CH3)(OC)	C(CCHH)(OC)(O)	125.8860	0.000	1	125.8860	0.000	1	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CCHH)(CH3)2(OC)	C(CF3)(OC)(O)	O(CC3)(CCO)	C(CCHH)(CH3)2(OC)	C(CF3)(OC)(O)	120.7040	0.000	1	120.7040	0.000	1	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CCHH)2(CH3)(OC)	C(CH3)(OC)(O)	O(CC3)(CCO)	C(CCHH)2(CH3)(OC)	C(CH3)(OC)(O)	122.8797	0.187	3	122.8797	0.035	3	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC3)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC3)(OC)(O)	121.8109	1.227	12	121.8109	1.505	12	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCCH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCCH)(OC)(O)	121.6767	0.730	18	121.6767	0.533	18	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCCN)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCCN)(OC)(O)	121.5435	1.228	14	121.5435	1.508	14	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCCO)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCCO)(OC)(O)	121.0196	1.305	8	121.0196	1.704	8	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCCS)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCCS)(OC)(O)	122.4650	0.000	1	122.4650	0.000	1	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCFH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCFH)(OC)(O)	121.3640	0.645	2	121.3640	0.416	2	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCHH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCHH)(OC)(O)	121.4956	0.773	40	121.4956	0.597	40	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCHI)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCHI)(OC)(O)	120.8520	0.000	1	120.8520	0.000	1	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCHN)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCHN)(OC)(O)	121.2327	0.917	46	121.2327	0.840	46	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCHO)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCHO)(OC)(O)	121.2825	0.969	10	121.2825	0.939	10	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CCNN)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CCNN)(OC)(O)	122.5020	0.000	1	122.5020	0.000	1	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[3]HN)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[3]HN)(OC)(O)	120.1450	0.000	1	120.1450	0.000	1	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5,6]HH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5,6]HH)(OC)(O)	120.9330	0.000	1	120.9330	0.000	1	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5]CH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5]CH)(OC)(O)	122.0740	0.220	3	122.0740	0.048	3	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5]HH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5]HH)(OC)(O)	121.6486	0.602	15	121.6486	0.363	15	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5]HN)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5]HN)(OC)(O)	120.9700	0.000	1	120.9700	0.000	1	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5]HO)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5]HO)(OC)(O)	122.0640	1.434	2	122.0640	2.056	2	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5a]CH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5a]CH)(OC)(O)	121.4062	0.324	4	121.4062	0.105	4	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5a]C[6a]C)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[5a]C[6a]C)(OC)(O)	122.2350	0.000	1	122.2350	0.000	1	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6]CH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6]CH)(OC)(O)	121.7275	1.013	2	121.7275	1.027	2	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6]HH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6]HH)(OC)(O)	121.2008	0.766	13	121.2008	0.587	13	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6]HN)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6]HN)(OC)(O)	121.4500	0.443	2	121.4500	0.196	2	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6]HO)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6]HO)(OC)(O)	121.9690	0.000	1	121.9690	0.000	1	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]CC)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]CC)(OC)(O)	121.5747	1.356	3	121.5747	1.837	3	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]CH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]CH)(OC)(O)	121.1767	0.815	4	121.1767	0.664	4	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]CN)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]CN)(OC)(O)	121.9165	0.616	2	121.9165	0.379	2	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]CO)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]CO)(OC)(O)	120.5423	0.462	3	120.5423	0.214	3	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]CS)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]CS)(OC)(O)	122.0990	0.000	1	122.0990	0.000	1	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]C[6]C)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]C[6]C)(OC)(O)	121.1408	0.314	6	121.1408	0.099	6	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]HH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]HH)(OC)(O)	121.3150	0.523	2	121.3150	0.274	2	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]HN)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]HN)(OC)(O)	121.6985	0.842	2	121.6985	0.709	2	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]HO)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CC[6a]HO)(OC)(O)	120.1380	0.000	1	120.1380	0.000	1	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CClCH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CClCH)(OC)(O)	120.8882	0.397	5	120.8882	0.157	5	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CH3)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CH3)(OC)(O)	121.5290	0.840	2	121.5290	0.706	2	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CHHN)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CHHN)(OC)(O)	121.7035	0.738	51	121.7035	0.545	51	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CHHO)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CHHO)(OC)(O)	121.3836	0.934	25	121.3836	0.872	25	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CHHS)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CHHS)(OC)(O)	121.5370	0.000	1	121.5370	0.000	1	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CN[5]HH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CN[5]HH)(OC)(O)	122.0495	1.415	2	122.0495	2.002	2	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CN[5a]HH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CN[5a]HH)(OC)(O)	121.2425	0.445	2	121.2425	0.198	2	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CN[6]CH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CN[6]CH)(OC)(O)	121.2590	0.000	1	121.2590	0.000	1	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CN[6]HH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CN[6]HH)(OC)(O)	121.4207	1.098	4	121.4207	1.206	4	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CN[6a]HH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CN[6a]HH)(OC)(O)	121.1685	0.104	2	121.1685	0.011	2	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CPtCH)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CPtCH)(OC)(O)	121.8220	1.452	2	121.8220	2.109	2	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC3)(CCO)	C(CH3)3(OC)	C(CSiOS)(OC)(O)	O(CC3)(CCO)	C(CH3)3(OC)	C(CSiOS)(OC)(O)	121.9980	0.000	1	121.9980	0.000	1	121.4677	0.968	327	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C-4:C-4:C-4:O-2:	N-4:O-2:O-1:	O(CC3)(CNO)	C(CH3)3(OC)	C(NCo2H)(OC)(O)	O(CC3)(CNO)	C(CH3)3(OC)	C(NCo2H)(OC)(O)	122.4295	1.754	2	122.4295	3.078	2	122.4295	3.078	2	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C[6]-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC[6]CC)(CCO)	C(C[6]C[5,6]C[6]H)(CH3)2(OC)	C(CH3)(OC)(O)	O(CC[6]CC)(CCO)	C(C[6]C[5,6]C[6]H)(CH3)2(OC)	C(CH3)(OC)(O)	120.4330	0.266	2	120.4330	0.071	2	123.8867	6.888	8	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C[6]-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC[6]CC)(CCO)	C(C[6]C[6]2H)(CH3)2(OC)	C(CCHH)(OC)(O)	O(CC[6]CC)(CCO)	C(C[6]C[6]2H)(CH3)2(OC)	C(CCHH)(OC)(O)	125.6316	1.201	5	125.6316	1.442	5	123.8867	6.888	8	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	4:4:4:2:	4:2:1:	C-4:C-3:	C[6]-4:C-4:C-4:O-2:	C-4:O-2:O-1:	O(CC[6]CC)(CCO)	C(C[6]C[6]O[6]H)(CC[3]HH)(CH3)(OC)	C(CH3)(OC)(O)	O(CC[6]CC)(CCO)	C(C[6]C[6]O[6]H)(CC[3]HH)(CH3)(OC)	C(CH3)(OC)(O)	122.0700	0.000	1	122.0700	0.000	1	123.8867	6.888	8	121.5309	1.232	337	116.8015	4.460	23940	116.8015	4.460	23940
893	490	930	0:SP2_SP2_SP3	O	C	C	4:3:	6:3:2:1:	4:2:1:	C-4:C-3:	C[5x3,5x5,20x6]-6:C[6a]-3:O-2:H-1:	C[5,5,6]-4:O-2:O-1:	O(CC[5x3,5x5,20x6]C[6a]H)(CC[5,5,6]O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]2)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	O(CC[5x3,5x5,20x6]C[6a]H)(CC[5,5,6]O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6a]C[6a]2)(OC)(H)	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(OC)(O)	116.7820	0.000	1	116.7820	0.000	1	116.7820	0.000	1	116.7820	0.000	1	116.8015	4.460	23940	116.8015	4.460	23940