[
  {
    "molid": "mol7063",
    "smiles": "Nc1ncncc1NC=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncncc1NC=O",
        "std_free_energy": -6.6537556648254395,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncncc1NC=O",
        "std_free_energy": 0.8206309676170349,
        "relative_population": 0.0684896028986668
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc[nH+]cc1NC=O",
        "std_free_energy": -1.153752088546753,
        "relative_population": 0.4932741020208588
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1[nH+]cncc1NC=O",
        "std_free_energy": -1.0354453325271606,
        "relative_population": 0.4382362950804745
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]