[
  {
    "molid": "mol4018",
    "smiles": "Cc1ccc(N)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(N)nn1",
        "std_free_energy": -6.040210723876953,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(N)n[nH+]1",
        "std_free_energy": -1.9150880575180054,
        "relative_population": 0.257258823723398
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(N)[nH+]n1",
        "std_free_energy": -2.038320779800415,
        "relative_population": 0.29099770967168065
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc([NH3+])nn1",
        "std_free_energy": -2.4781198501586914,
        "relative_population": 0.4517434666049213
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.28999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]