[
  {
    "molid": "mol11890",
    "smiles": "CN(C)Cc1c(O)c(O)c(O)c(CN(C)C)c1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)Cc1c(O)c(O)c(O)c(C[NH+](C)C)c1C(=O)[O-]",
        "std_free_energy": -10.312522888183594,
        "relative_population": 0.9560808163809749
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+](C)Cc1c(O)c(O)c(O)c(C[NH+](C)C)c1C(=O)[O-]",
        "std_free_energy": -10.960192680358887,
        "relative_population": 0.9994813176112093
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.9499998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.94999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]