[
  {
    "molid": "mol31410",
    "smiles": "Cn1cc[n+](CC(=O)NO)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc[n+](CC(=O)N[O-])c1",
        "std_free_energy": -3.6215035915374756,
        "relative_population": 0.7194345812077629
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1cc[n+](CC(=O)[N-]O)c1",
        "std_free_energy": -2.6728575229644775,
        "relative_population": 0.2786118323098628
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc[n+](CC(=O)NO)c1",
        "std_free_energy": -5.797090530395508,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.88000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]