[
  {
    "molid": "mol9701",
    "smiles": "O=C(O)Cc1c[nH]c(=O)[nH]c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)Cc1c[nH]c(=O)[nH]c1=O",
        "std_free_energy": -3.550595283508301,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])Cc1c[nH]c(=O)[nH]c1=O",
        "std_free_energy": -9.769481658935547,
        "relative_population": 0.998809149082089
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])Cc1c[n-]c(=O)[nH]c1=O",
        "std_free_energy": -3.3299875259399414,
        "relative_population": 0.7749426304914566
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])Cc1c[nH]c(=O)[n-]c1=O",
        "std_free_energy": -2.093059539794922,
        "relative_population": 0.2249461443920298
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.97,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]