No | Attributes | Split | CW (MFk) in run 1 | CW (MFk) in run 2 | CW (MFk) in run 3 | NTa | NiTb | NCc | Defect (MFk) | Interpretation |
---|---|---|---|---|---|---|---|---|---|---|
1 | C…=… | 1 | 1.080 | 1.495 | 0.261 | 29 | 20 | 12 | 0.000 | Aliphatic carbon atom connected to double-bound |
2 | 0.810 | 1.103 | 0.681 | 29 | 21 | 12 | 0.000 | |||
3 | 1.978 | 1.006 | 0.076 | 28 | 20 | 12 | 0.000 | |||
2 | O…C… | 1 | 1.216 | 1.517 | 0.893 | 29 | 20 | 12 | 0.000 | Aliphatic oxygen atom connected to aliphatic carbon |
2 | 0.014 | 0.254 | 0.380 | 29 | 21 | 12 | 0.000 | |||
3 | 0.150 | 0.019 | 1.054 | 28 | 20 | 12 | 0.000 | |||
3 | c…(… | 1 | 0.329 | 0.003 | 0.560 | 29 | 20 | 12 | 0.000 | Branching on ring |
2 | 0.271 | 0.054 | 0.161 | 29 | 21 | 12 | 0.000 | |||
3 | 0.263 | 0.073 | 0.644 | 28 | 20 | 12 | 0.000 | |||
4 | N… | 1 | 2.197 | 3.253 | 3.130 | 19 | 10 | 6 | 0.0062 | Aliphatic nitrogen |
2 | 0.050 | 0.207 | 0.170 | 18 | 11 | 7 | 0.0015 | |||
3 | 0.728 | 2.431 | 2.322 | 16 | 15 | 6 | 0.0032 | |||
2 | -0.718 | -0.708 | − 0.854 | 22 | 16 | 10 | 0.0023 | |||
3 | -0.285 | -0.784 | − 1.012 | 22 | 16 | 9 | 0.0012 |