[
  {
    "molid": "mol16044",
    "smiles": "Cn1cc(N)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(N)cn1",
        "std_free_energy": -4.760315895080566,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc([NH3+])cn1",
        "std_free_energy": -3.219167709350586,
        "relative_population": 0.9092306248438825
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(N)c[nH+]1",
        "std_free_energy": -0.9148908853530884,
        "relative_population": 0.09076937515611748
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]