[
  {
    "molid": "mol12620",
    "smiles": "CN(C)/C=N/c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)/C=[NH+]/c1ccc([O-])cc1",
        "std_free_energy": -3.739250659942627,
        "relative_population": 0.5487991280131962
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)/C=N/c1ccc(O)cc1",
        "std_free_energy": -3.543430805206299,
        "relative_population": 0.4512008719868037
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)/C=N/c1ccc([O-])cc1",
        "std_free_energy": 4.516775131225586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.27999973297119,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]