[
  {
    "molid": "mol10946",
    "smiles": "O=C(O)c1c[nH]c2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1c[nH]c2ccccc12",
        "std_free_energy": -5.864063262939453,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1c[nH]c2ccccc12",
        "std_free_energy": -8.694145202636719,
        "relative_population": 0.9999995247434376
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1c[n-]c2ccccc12",
        "std_free_energy": 7.131715774536133,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.28999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 15.59,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]