[
  {
    "molid": "mol15134",
    "smiles": "C1=C(c2nc3ccccc3s2)C2CCN1CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1=C(c2nc3ccccc3s2)C2CCN1CC2",
        "std_free_energy": -5.626659393310547,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1=C(c2nc3ccccc3s2)C2CC[NH+]1CC2",
        "std_free_energy": -7.33571195602417,
        "relative_population": 0.9749897391851786
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.4000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]