[
  {
    "molid": "mol14916",
    "smiles": "Nc1ccc(/C=N/NC(=O)c2ccncc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(/C=N/NC(=O)c2ccncc2)cc1",
        "std_free_energy": -6.896610260009766,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(/C=N/NC(=O)c2cc[nH+]cc2)cc1",
        "std_free_energy": -0.11764512956142426,
        "relative_population": 0.3988459402530913
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(/C=[NH+]/NC(=O)c2ccncc2)cc1",
        "std_free_energy": 0.5786862373352051,
        "relative_population": 0.1987889801366503
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(/C=N/NC(=O)c2ccncc2)cc1",
        "std_free_energy": -0.1264297366142273,
        "relative_population": 0.40236507961025836
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]