Content for NMR-STAR saveframe, "spectral_peak_list_3"
save_spectral_peak_list_3
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_3
_Spectral_peak_list.Entry_ID 30861
_Spectral_peak_list.ID 3
_Spectral_peak_list.Name .
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Chem_shift_reference_ID 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1
_Spectral_peak_list.Experiment_ID 6
_Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aromatic'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 3
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
# Number of dimensions 3
#INAME 1 C
#INAME 2 H
#INAME 3 HC
#CYANAFORMAT ChH
1 131.404 2.961 7.235 1 U 0.204E+08 0.000E+00 e 0 0 0 0
2 131.404 3.430 7.235 1 U 0.880E+07 0.000E+00 e 0 0 0 0
3 131.404 4.658 7.237 1 U 0.130E+08 0.000E+00 e 0 0 0 0
4 131.404 0.903 7.217 1 U 0.230E+08 0.000E+00 e 0 0 0 0
5 131.404 1.811 7.231 1 U 0.828E+07 0.000E+00 e 0 0 0 0
6 131.404 7.244 7.235 1 U 0.278E+09 0.000E+00 e 0 0 0 0
7 131.028 7.963 6.957 1 U 0.841E+07 0.000E+00 e 0 0 0 0
8 131.028 6.970 6.957 1 U 0.203E+09 0.000E+00 e 0 0 0 0
9 131.028 4.075 6.955 1 U 0.153E+08 0.000E+00 e 0 0 0 0
10 131.028 3.074 6.957 1 U 0.142E+08 0.000E+00 e 0 0 0 0
11 131.028 1.517 6.961 1 U 0.124E+08 0.000E+00 e 0 0 0 0
12 131.028 0.352 6.959 1 U 0.992E+07 0.000E+00 e 0 0 0 0
13 131.028 0.829 6.959 1 U 0.594E+07 0.000E+00 e 0 0 0 0
14 129.041 7.079 7.096 1 U 0.114E+09 0.000E+00 e 0 0 0 0
15 129.041 6.954 7.098 1 U 0.704E+08 0.000E+00 e 0 0 0 0
16 129.041 10.435 7.088 1 U 0.721E+07 0.000E+00 e 0 0 0 0
17 129.041 4.294 7.090 1 U 0.807E+07 0.000E+00 e 0 0 0 0
18 129.041 1.439 7.096 1 U 0.716E+07 0.000E+00 e 0 0 0 0
19 129.041 0.391 7.086 1 U 0.610E+07 0.000E+00 e 0 0 0 0
20 129.041 2.878 7.096 1 U 0.525E+07 0.000E+00 e 0 0 0 0
21 129.041 3.622 7.092 1 U 0.651E+07 0.000E+00 e 0 0 0 0
22 132.342 3.395 6.969 1 U 0.204E+08 0.000E+00 e 0 0 0 0
23 132.342 3.004 6.971 1 U 0.203E+08 0.000E+00 e 0 0 0 0
24 132.342 3.911 6.969 1 U 0.733E+07 0.000E+00 e 0 0 0 0
25 132.342 4.302 6.965 1 U 0.349E+08 0.000E+00 e 0 0 0 0
26 132.342 1.549 6.969 1 U 0.227E+08 0.000E+00 e 0 0 0 0
27 132.342 0.868 6.967 1 U 0.555E+08 0.000E+00 e 0 0 0 0
28 132.342 1.815 6.975 1 U 0.131E+08 0.000E+00 e 0 0 0 0
29 132.342 6.633 6.971 1 U 0.806E+08 0.000E+00 e 0 0 0 0
30 132.342 6.954 6.969 1 U 0.269E+09 0.000E+00 e 0 0 0 0
31 132.342 7.768 6.971 1 U 0.150E+08 0.000E+00 e 0 0 0 0
32 132.342 8.315 6.967 1 U 0.630E+07 0.000E+00 e 0 0 0 0
33 132.342 4.044 6.967 1 U 0.118E+08 0.000E+00 e 0 0 0 0
34 117.917 4.701 6.625 1 U 0.291E+08 0.000E+00 e 0 0 0 0
35 117.917 4.075 6.621 1 U 0.105E+08 0.000E+00 e 0 0 0 0
36 117.917 3.935 6.619 1 U 0.226E+08 0.000E+00 e 0 0 0 0
37 117.917 3.246 6.629 1 U 0.919E+07 0.000E+00 e 0 0 0 0
38 117.917 1.572 6.625 1 U 0.487E+08 0.000E+00 e 0 0 0 0
39 117.917 0.876 6.625 1 U 0.914E+08 0.000E+00 e 0 0 0 0
40 117.917 6.618 6.623 1 U 0.378E+09 0.000E+00 e 0 0 0 0
41 117.917 6.985 6.619 1 U 0.121E+09 0.000E+00 e 0 0 0 0
42 117.917 8.143 6.613 1 U 0.703E+07 0.000E+00 e 0 0 0 0
44 117.917 1.760 6.617 1 U 0.107E+08 0.000E+00 e 0 0 0 0
45 117.917 0.751 6.623 1 U 0.244E+08 0.000E+00 e 0 0 0 0
46 131.404 0.876 7.018 1 U 0.988E+07 0.000E+00 e 0 0 0 0
47 131.404 3.058 7.022 1 U 0.580E+07 0.000E+00 e 0 0 0 0
48 131.404 3.543 7.016 1 U 0.533E+07 0.000E+00 e 0 0 0 0
49 131.404 8.002 7.022 1 U 0.808E+07 0.000E+00 e 0 0 0 0
50 131.404 7.017 7.028 1 U 0.588E+08 0.000E+00 e 0 0 0 0
51 132.236 6.813 6.836 1 U 0.167E+09 0.000E+00 e 0 0 0 0
52 132.236 7.549 6.834 1 U 0.125E+08 0.000E+00 e 0 0 0 0
53 132.236 4.693 6.836 1 U 0.806E+07 0.000E+00 e 0 0 0 0
54 132.236 4.154 6.834 1 U 0.272E+08 0.000E+00 e 0 0 0 0
55 132.236 3.121 6.832 1 U 0.225E+08 0.000E+00 e 0 0 0 0
56 132.236 2.644 6.832 1 U 0.138E+08 0.000E+00 e 0 0 0 0
57 132.236 2.214 6.826 1 U 0.524E+07 0.000E+00 e 0 0 0 0
58 132.236 1.212 6.832 1 U 0.206E+08 0.000E+00 e 0 0 0 0
59 132.236 0.993 6.834 1 U 0.282E+08 0.000E+00 e 0 0 0 0
60 132.236 0.133 6.832 1 U 0.108E+08 0.000E+00 e 0 0 0 0
61 132.236 0.555 6.834 1 U 0.563E+07 0.000E+00 e 0 0 0 0
62 119.701 6.790 6.763 1 U 0.178E+09 0.000E+00 e 0 0 0 0
63 119.701 7.557 6.765 1 U 0.769E+07 0.000E+00 e 0 0 0 0
64 119.701 4.701 6.765 1 U 0.194E+08 0.000E+00 e 0 0 0 0
65 119.701 4.107 6.763 1 U 0.100E+08 0.000E+00 e 0 0 0 0
66 119.701 2.714 6.769 1 U 0.101E+08 0.000E+00 e 0 0 0 0
67 119.701 2.268 6.767 1 U 0.990E+07 0.000E+00 e 0 0 0 0
68 119.701 1.204 6.771 1 U 0.371E+08 0.000E+00 e 0 0 0 0
69 119.701 0.954 6.771 1 U 0.320E+08 0.000E+00 e 0 0 0 0
70 119.701 0.109 6.773 1 U 0.103E+08 0.000E+00 e 0 0 0 0
72 124.832 10.451 7.084 1 U 0.303E+08 0.000E+00 e 0 0 0 0
73 124.832 8.722 7.086 1 U 0.164E+08 0.000E+00 e 0 0 0 0
74 124.832 8.065 7.082 1 U 0.640E+07 0.000E+00 e 0 0 0 0
75 124.832 7.079 7.082 1 U 0.111E+09 0.000E+00 e 0 0 0 0
76 124.832 4.725 7.084 1 U 0.237E+08 0.000E+00 e 0 0 0 0
77 124.832 4.224 7.084 1 U 0.899E+07 0.000E+00 e 0 0 0 0
78 124.832 3.262 7.082 1 U 0.813E+07 0.000E+00 e 0 0 0 0
79 124.832 0.688 7.080 1 U 0.942E+07 0.000E+00 e 0 0 0 0
80 124.832 0.297 7.084 1 U 0.548E+07 0.000E+00 e 0 0 0 0
81 124.832 0.962 7.074 1 U 0.525E+07 0.000E+00 e 0 0 0 0
82 124.832 1.830 7.078 1 U 0.368E+07 0.000E+00 e 0 0 0 0
83 118.499 7.236 7.227 1 U 0.687E+08 0.000E+00 e 0 0 0 0
84 118.499 7.025 7.227 1 U 0.156E+08 0.000E+00 e 0 0 0 0
85 118.499 3.285 7.233 1 U 0.108E+08 0.000E+00 e 0 0 0 0
86 118.499 2.237 7.237 1 U 0.605E+07 0.000E+00 e 0 0 0 0
87 118.499 1.009 7.233 1 U 0.292E+08 0.000E+00 e 0 0 0 0
88 118.499 0.852 7.233 1 U 0.189E+08 0.000E+00 e 0 0 0 0
89 123.675 3.786 7.024 1 U 0.894E+07 0.000E+00 e 0 0 0 0
90 123.675 2.386 7.022 1 U 0.739E+07 0.000E+00 e 0 0 0 0
91 123.675 0.938 7.010 1 U 0.747E+07 0.000E+00 e 0 0 0 0
92 123.675 8.057 7.018 1 U 0.109E+08 0.000E+00 e 0 0 0 0
93 123.675 7.025 7.020 1 U 0.114E+09 0.000E+00 e 0 0 0 0
94 116.089 10.467 8.048 1 U 0.125E+08 0.000E+00 e 0 0 0 0
95 116.089 9.215 8.050 1 U 0.809E+07 0.000E+00 e 0 0 0 0
96 116.089 8.057 8.044 1 U 0.772E+08 0.000E+00 e 0 0 0 0
97 116.089 6.993 8.056 1 U 0.236E+08 0.000E+00 e 0 0 0 0
98 116.089 3.817 8.060 1 U 0.832E+07 0.000E+00 e 0 0 0 0
99 116.089 3.246 8.058 1 U 0.645E+07 0.000E+00 e 0 0 0 0
100 116.089 0.227 8.052 1 U 0.183E+08 0.000E+00 e 0 0 0 0
101 116.089 0.712 8.052 1 U 0.784E+07 0.000E+00 e 0 0 0 0
102 116.089 1.580 8.050 1 U 0.187E+08 0.000E+00 e 0 0 0 0
103 116.089 1.799 8.050 1 U 0.655E+07 0.000E+00 e 0 0 0 0
104 121.071 6.978 6.998 1 U 0.492E+08 0.000E+00 e 0 0 0 0
105 121.071 7.236 7.002 1 U 0.166E+08 0.000E+00 e 0 0 0 0
106 121.071 8.049 6.998 1 U 0.608E+07 0.000E+00 e 0 0 0 0
107 121.071 3.833 7.002 1 U 0.746E+07 0.000E+00 e 0 0 0 0
108 121.071 2.315 7.002 1 U 0.992E+07 0.000E+00 e 0 0 0 0
109 121.071 1.009 6.998 1 U 0.223E+08 0.000E+00 e 0 0 0 0
110 121.071 0.852 7.000 1 U 0.826E+07 0.000E+00 e 0 0 0 0
111 121.071 1.564 7.006 1 U 0.585E+07 0.000E+00 e 0 0 0 0
112 121.071 1.838 6.998 1 U 0.509E+07 0.000E+00 e 0 0 0 0
113 132.843 4.693 7.029 1 U 0.281E+08 0.000E+00 e 0 0 0 0
114 132.843 4.365 7.029 1 U 0.439E+08 0.000E+00 e 0 0 0 0
115 132.843 3.872 7.028 1 U 0.200E+08 0.000E+00 e 0 0 0 0
116 132.843 3.426 7.026 1 U 0.449E+08 0.000E+00 e 0 0 0 0
117 132.843 3.011 7.026 1 U 0.432E+08 0.000E+00 e 0 0 0 0
118 132.843 0.868 7.022 1 U 0.433E+08 0.000E+00 e 0 0 0 0
119 132.843 4.052 7.035 1 U 0.123E+08 0.000E+00 e 0 0 0 0
120 132.843 7.064 7.033 1 U 0.105E+10 0.000E+00 e 0 0 0 0
121 132.843 8.049 7.029 1 U 0.194E+08 0.000E+00 e 0 0 0 0
122 132.843 8.636 7.029 1 U 0.145E+08 0.000E+00 e 0 0 0 0
123 119.059 6.712 6.717 1 U 0.271E+09 0.000E+00 e 0 0 0 0
124 119.059 4.693 6.720 1 U 0.262E+08 0.000E+00 e 0 0 0 0
125 119.059 7.040 6.719 1 U 0.403E+08 0.000E+00 e 0 0 0 0
126 119.059 4.396 6.715 1 U 0.843E+07 0.000E+00 e 0 0 0 0
127 119.059 3.536 6.717 1 U 0.120E+08 0.000E+00 e 0 0 0 0
128 119.059 3.207 6.719 1 U 0.217E+08 0.000E+00 e 0 0 0 0
129 119.059 0.430 6.717 1 U 0.186E+08 0.000E+00 e 0 0 0 0
130 119.059 0.751 6.721 1 U 0.287E+08 0.000E+00 e 0 0 0 0
131 115.539 0.234 6.668 1 U 0.253E+08 0.000E+00 e 0 0 0 0
132 115.539 2.182 6.674 1 U 0.109E+08 0.000E+00 e 0 0 0 0
133 115.539 2.761 6.670 1 U 0.129E+08 0.000E+00 e 0 0 0 0
134 115.539 4.099 6.666 1 U 0.399E+08 0.000E+00 e 0 0 0 0
135 115.539 4.693 6.664 1 U 0.258E+08 0.000E+00 e 0 0 0 0
136 115.539 6.665 6.674 1 U 0.189E+09 0.000E+00 e 0 0 0 0
137 115.539 7.635 6.656 1 U 0.640E+07 0.000E+00 e 0 0 0 0
138 137.724 7.572 7.581 1 U 0.345E+09 0.000E+00 e 0 0 0 0
139 137.724 4.693 7.587 1 U 0.570E+08 0.000E+00 e 0 0 0 0
140 137.724 1.181 7.579 1 U 0.562E+08 0.000E+00 e 0 0 0 0
141 137.724 0.970 7.579 1 U 0.102E+08 0.000E+00 e 0 0 0 0
142 137.724 0.508 7.587 1 U 0.281E+08 0.000E+00 e 0 0 0 0
143 137.724 0.258 7.581 1 U 0.173E+08 0.000E+00 e 0 0 0 0
144 137.724 0.125 7.583 1 U 0.988E+07 0.000E+00 e 0 0 0 0
145 137.724 1.955 7.585 1 U 0.108E+08 0.000E+00 e 0 0 0 0
146 137.724 10.138 7.579 1 U 0.245E+08 0.000E+00 e 0 0 0 0
147 123.393 4.732 7.043 1 U 0.358E+08 0.000E+00 e 0 0 0 0
148 123.393 10.615 7.049 1 U 0.254E+08 0.000E+00 e 0 0 0 0
149 123.393 7.032 7.049 1 U 0.104E+09 0.000E+00 e 0 0 0 0
150 123.393 3.614 7.045 1 U 0.587E+07 0.000E+00 e 0 0 0 0
151 123.393 1.243 7.043 1 U 0.159E+08 0.000E+00 e 0 0 0 0
152 123.393 0.899 7.039 1 U 0.133E+08 0.000E+00 e 0 0 0 0
153 123.393 0.234 7.045 1 U 0.770E+07 0.000E+00 e 0 0 0 0
154 123.393 -0.470 7.049 1 U 0.668E+07 0.000E+00 e 0 0 0 0
155 123.393 3.747 7.043 1 U 0.745E+07 0.000E+00 e 0 0 0 0
156 122.498 0.516 6.910 1 U 0.118E+08 0.000E+00 e 0 0 0 0
157 122.498 1.009 6.910 1 U 0.236E+08 0.000E+00 e 0 0 0 0
158 122.498 1.173 6.908 1 U 0.314E+08 0.000E+00 e 0 0 0 0
159 122.498 3.950 6.924 1 U 0.652E+07 0.000E+00 e 0 0 0 0
160 122.498 4.341 6.918 1 U 0.790E+07 0.000E+00 e 0 0 0 0
161 122.498 6.876 6.912 1 U 0.534E+08 0.000E+00 e 0 0 0 0
162 122.498 7.165 6.904 1 U 0.157E+08 0.000E+00 e 0 0 0 0
163 114.287 0.532 7.159 1 U 0.130E+08 0.000E+00 e 0 0 0 0
164 114.287 -0.446 7.161 1 U 0.616E+07 0.000E+00 e 0 0 0 0
165 114.287 0.978 7.153 1 U 0.248E+08 0.000E+00 e 0 0 0 0
166 114.287 1.165 7.155 1 U 0.125E+08 0.000E+00 e 0 0 0 0
167 114.287 2.401 7.149 1 U 0.710E+07 0.000E+00 e 0 0 0 0
168 114.287 4.060 7.161 1 U 0.703E+07 0.000E+00 e 0 0 0 0
169 114.287 6.892 7.161 1 U 0.196E+08 0.000E+00 e 0 0 0 0
170 114.287 7.150 7.159 1 U 0.739E+08 0.000E+00 e 0 0 0 0
171 114.287 10.654 7.170 1 U 0.157E+08 0.000E+00 e 0 0 0 0
172 133.312 8.042 7.069 1 U 0.239E+08 0.000E+00 e 0 0 0 0
173 133.312 8.276 7.069 1 U 0.110E+08 0.000E+00 e 0 0 0 0
174 133.312 6.766 7.071 1 U 0.318E+09 0.000E+00 e 0 0 0 0
175 133.312 7.071 7.069 1 U 0.279E+10 0.000E+00 e 0 0 0 0
176 133.312 4.357 7.065 1 U 0.578E+08 0.000E+00 e 0 0 0 0
177 133.312 4.537 7.061 1 U 0.565E+08 0.000E+00 e 0 0 0 0
178 133.312 2.988 7.059 1 U 0.202E+09 0.000E+00 e 0 0 0 0
179 133.312 0.900 7.053 1 U 0.300E+08 0.000E+00 e 0 0 0 0
180 133.312 1.948 7.063 1 U 0.126E+08 0.000E+00 e 0 0 0 0
181 133.125 4.287 6.934 1 U 0.580E+08 0.000E+00 e 0 0 0 0
182 133.125 2.722 6.936 1 U 0.495E+08 0.000E+00 e 0 0 0 0
183 133.125 2.597 6.936 1 U 0.347E+08 0.000E+00 e 0 0 0 0
184 133.125 2.010 6.930 1 U 0.914E+07 0.000E+00 e 0 0 0 0
185 133.125 1.564 6.934 1 U 0.100E+08 0.000E+00 e 0 0 0 0
186 133.125 0.915 6.934 1 U 0.178E+08 0.000E+00 e 0 0 0 0
187 133.125 3.895 6.940 1 U 0.581E+07 0.000E+00 e 0 0 0 0
188 133.125 7.674 6.936 1 U 0.298E+08 0.000E+00 e 0 0 0 0
189 133.125 6.931 6.938 1 U 0.618E+09 0.000E+00 e 0 0 0 0
190 133.125 6.751 6.940 1 U 0.104E+09 0.000E+00 e 0 0 0 0
191 132.029 7.150 7.174 1 U 0.233E+09 0.000E+00 e 0 0 0 0
192 132.029 4.498 7.170 1 U 0.143E+08 0.000E+00 e 0 0 0 0
193 132.029 7.705 7.174 1 U 0.683E+07 0.000E+00 e 0 0 0 0
194 132.029 3.027 7.170 1 U 0.154E+08 0.000E+00 e 0 0 0 0
195 132.029 2.792 7.172 1 U 0.112E+08 0.000E+00 e 0 0 0 0
196 132.029 1.267 7.176 1 U 0.978E+07 0.000E+00 e 0 0 0 0
197 132.029 0.625 7.176 1 U 0.570E+07 0.000E+00 e 0 0 0 0
198 133.375 2.667 7.063 1 U 0.143E+08 0.000E+00 e 0 0 0 0
199 133.375 7.776 7.045 1 U 0.179E+08 0.000E+00 e 0 0 0 0
200 133.375 2.902 7.061 1 U 0.135E+09 0.000E+00 e 0 0 0 0
203 131.321 0.648 7.304 1 U 0.113E+08 0.000E+00 e 0 0 0 0
204 131.420 0.931 7.299 1 U 0.680E+07 0.000E+00 e 0 0 0 0
205 133.125 0.665 6.938 1 U 0.159E+08 0.000E+00 e 0 0 0 0
209 119.045 4.349 6.860 1 U 0.758E+07 0.000E+00 e 0 0 0 0
210 119.045 3.559 6.862 1 U 0.116E+08 0.000E+00 e 0 0 0 0
211 119.045 2.910 6.866 1 U 0.546E+07 0.000E+00 e 0 0 0 0
212 119.045 1.611 6.870 1 U 0.565E+07 0.000E+00 e 0 0 0 0
213 119.045 1.056 6.862 1 U 0.376E+07 0.000E+00 e 0 0 0 0
214 119.045 6.876 6.860 1 U 0.620E+09 0.000E+00 e 0 0 0 0
215 132.029 1.959 7.176 1 U 0.422E+07 0.000E+00 e 0 0 0 0
216 133.093 0.778 6.934 1 U 0.125E+08 0.000E+00 e 0 0 0 0
217 131.372 1.263 7.299 1 U 0.537E+07 0.000E+00 e 0 0 0 0
218 119.059 0.641 6.719 1 U 0.254E+08 0.000E+00 e 0 0 0 0
219 133.093 1.908 6.929 1 U 0.493E+07 0.000E+00 e 0 0 0 0
220 129.041 0.751 7.095 1 U 0.542E+07 0.000E+00 e 0 0 0 0
221 129.307 8.034 6.878 1 U 0.469E+07 0.000E+00 e 0 0 0 0
222 129.307 7.932 6.880 1 U 0.544E+07 0.000E+00 e 0 0 0 0
223 129.307 7.197 6.886 1 U 0.275E+08 0.000E+00 e 0 0 0 0
224 129.307 6.899 6.890 1 U 0.697E+08 0.000E+00 e 0 0 0 0
225 129.307 1.838 6.880 1 U 0.182E+08 0.000E+00 e 0 0 0 0
226 129.307 0.962 6.882 1 U 0.230E+08 0.000E+00 e 0 0 0 0
227 129.307 0.821 6.884 1 U 0.117E+08 0.000E+00 e 0 0 0 0
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . C 13 C-aromatic . . 26 ppm . . . 123 . . 30861 3
2 . . H 1 H . . 16.02 ppm . . . 4.72 . . 30861 3
3 . . H 1 H . . 16.02 ppm . . . 4.72 . . 30861 3
stop_
save_