[
  {
    "molid": "mol12225",
    "smiles": "CN(C)Cc1cc(-c2ccccc2)cc(CN(C)C)c1O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)Cc1cc(-c2ccccc2)cc(C[NH+](C)C)c1[O-]",
        "std_free_energy": -7.177194118499756,
        "relative_population": 0.13583193155482812
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)Cc1cc(-c2ccccc2)cc(C[NH+](C)C)c1O",
        "std_free_energy": -9.027543067932129,
        "relative_population": 0.8641680684451719
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)Cc1cc(-c2ccccc2)cc(C[NH+](C)C)c1O",
        "std_free_energy": -6.785209655761719,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.65,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.6500001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.65000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]