[
  {
    "molid": "mol22241",
    "smiles": "CC(=O)CC(=O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)CC(=O)C(=O)O",
        "std_free_energy": -1.1848411560058594,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)CC(=O)C(=O)[O-]",
        "std_free_energy": -10.540639877319336,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[CH2-]C(=O)[CH-]C(=O)C(=O)O",
        "std_free_energy": -4.839177131652832,
        "relative_population": 0.09189511147202417
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC(=O)[CH-]C(=O)C(=O)[O-]",
        "std_free_energy": -7.059036731719971,
        "relative_population": 0.8459899110148239
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[CH2-]C(=O)CC(=O)C(=O)[O-]",
        "std_free_energy": -4.447516441345215,
        "relative_population": 0.06211497751315196
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.58999991416931,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.60999989509583,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.48999977111816,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.85,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]