[
  {
    "molid": "mol9545",
    "smiles": "O=C1C[C@H](C(=O)O)[C@H](C(=O)O)O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1C[C@H](C(=O)O)[C@H](C(=O)O)O1",
        "std_free_energy": 1.7261168956756592,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1C[C@H](C(=O)O)[C@H](C(=O)[O-])O1",
        "std_free_energy": -8.668413162231445,
        "relative_population": 0.70212551855052
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1C[C@H](C(=O)[O-])[C@H](C(=O)O)O1",
        "std_free_energy": -7.810973167419434,
        "relative_population": 0.2978744814494799
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1C[C@H](C(=O)[O-])[C@H](C(=O)[O-])O1",
        "std_free_energy": -14.778450012207031,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.25999999046326,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]