[
  {
    "molid": "mol6654",
    "smiles": "O=C(O)c1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])c1c[nH]c[nH+]1",
        "std_free_energy": -8.461740493774414,
        "relative_population": 0.9649489446582635
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1c[nH]c[nH+]1",
        "std_free_energy": 2.675212860107422,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1c[nH]cn1",
        "std_free_energy": -8.977433204650879,
        "relative_population": 0.9999775161535708
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]