[
  {
    "molid": "mol11893",
    "smiles": "COc1cc(CN(C)C)c(O)c(CN(C)C)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(CN(C)C)c(O)c(C[NH+](C)C)c1",
        "std_free_energy": -9.685585975646973,
        "relative_population": 0.9918714476338013
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c1",
        "std_free_energy": -9.20924186706543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.33,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.3299999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.32999992370606,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]