[
  {
    "molid": "mol15636",
    "smiles": "O=C(Cc1ccc2ccc3cccnc3c2n1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Cc1ccc2ccc3cccnc3c2n1)c1ccccc1",
        "std_free_energy": -6.78983736038208,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Cc1ccc2ccc3ccc[nH+]c3c2n1)c1ccccc1",
        "std_free_energy": -1.2518558502197266,
        "relative_population": 0.543273396950261
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Cc1ccc2ccc3cccnc3c2[nH+]1)c1ccccc1",
        "std_free_energy": -1.0783281326293945,
        "relative_population": 0.45672660304973905
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.4000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]