[
  {
    "molid": "mol14519",
    "smiles": "Cc1cc(-c2ccccc2)nn2ccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(-c2ccccc2)nn2ccnc12",
        "std_free_energy": -6.530821800231934,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)[nH+]n2ccnc12",
        "std_free_energy": -1.3072185516357422,
        "relative_population": 0.27094141516433257
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)nn2cc[nH+]c12",
        "std_free_energy": -2.297070026397705,
        "relative_population": 0.7290585848356673
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8400002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.84000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]