[
  {
    "molid": "mol11805",
    "smiles": "CN(C)Cc1cc(Cl)cc(CN(C)C)c1O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)Cc1cc(Cl)cc(C[NH+](C)C)c1[O-]",
        "std_free_energy": -7.519214153289795,
        "relative_population": 0.17048824038468127
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)Cc1cc(Cl)cc(C[NH+](C)C)c1O",
        "std_free_energy": -9.101385116577148,
        "relative_population": 0.8295117596153186
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)Cc1cc(Cl)cc(C[NH+](C)C)c1O",
        "std_free_energy": -5.7472429275512695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.1999998,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.19999980926514,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]