s (2)C16-N17 ® s^*C1-C2	14.29	14.46	s (2)C16-N17 ® s^*C1-C2	14.21	14.34
s (3)C16-N17 ® s^*C2-C3	30.72	31.64	s (3)C16-N17 ® s^*C2-C3	32.23	32.94
s (1)O18-H19 ® s^*C1-C2	25.12	23.37		0	0
DET_p_®_p_*	669.19	667.25	DET_p_®_p_*	672.88	673.48
LP(1)N7 ® s^*C1-C2	49.78	49.28	LP(1)N7 ® s^*C1-C2	47.52	47.48
LP(1)N7 ® s^*C2-C16	53.17	53.63	LP(1)N7 ® s^*C2-C16	54.09	54.55
LP(2)O18 ® s^*C1-N7	166.78	165.56	LP(3)Cl18 ® s^*C1-N7	68.34	65.83
DET_LP_®_s_*	269.73	268.47	DET_LP_®_s_*	169.95	167.86
s(2)C1-N7 ® s^C2-C3	644.76	673.02	s^(2)C1-N7 ® s^C2-C3	541.81	591.26
s(2)C1-N7 ® s^C4-C5	420.42	426.61	s^(2)C1-N7 ® s^C4-C5	378.67	384.18
s(2)C2-C3 ® s^C16-N17	82.72	85.15	s^(2)C2-C3 ® s^C16-N17	79.75	81.43
DET_s__®_s_	1147.9	1184.78	DET_s__®_s_	1000.23	1056.87
DE_Total	2086.82	2120.5	DE_Total	1843.06	1898.21