[
  {
    "molid": "mol2338",
    "smiles": "COC(=O)c1cc(O)c(O)c(O)c1CN(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1cc(O)c(O)c([O-])c1C[NH+](C)C",
        "std_free_energy": -4.150761127471924,
        "relative_population": 0.22582994482242902
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC(=O)c1cc([O-])c(O)c(O)c1C[NH+](C)C",
        "std_free_energy": -3.4117159843444824,
        "relative_population": 0.107849540941145
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COC(=O)c1cc(O)c([O-])c(O)c1C[NH+](C)C",
        "std_free_energy": -4.386242866516113,
        "relative_population": 0.28579192141851756
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COC(=O)c1cc(O)c(O)c(O)c1CN(C)C",
        "std_free_energy": -4.672540187835693,
        "relative_population": 0.38052859281790835
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)c1cc(O)c(O)c(O)c1C[NH+](C)C",
        "std_free_energy": -5.669673442840576,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.8000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]