[
  {
    "molid": "mol6955",
    "smiles": "Nc1ccc(Cl)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(Cl)nn1",
        "std_free_energy": -7.693650245666504,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(Cl)n[nH+]1",
        "std_free_energy": 2.3398637771606445,
        "relative_population": 0.31053734760966945
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(Cl)[nH+]n1",
        "std_free_energy": 2.673051595687866,
        "relative_population": 0.2225421134813585
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(Cl)nn1",
        "std_free_energy": 1.9320088624954224,
        "relative_population": 0.46692053890897206
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]