[
  {
    "molid": "mol30636",
    "smiles": "CC1=C(O)C(=O)C(C(C)C)=C(O)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=C(O)C(=O)C(C(C)C)=C(O)C1=O",
        "std_free_energy": -1.282015085220337,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1=C([O-])C(=O)C(C(C)C)=C(O)C1=O",
        "std_free_energy": -7.179605484008789,
        "relative_population": 0.6084050982173499
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1=C(O)C(=O)C(C(C)C)=C([O-])C1=O",
        "std_free_energy": -6.6645073890686035,
        "relative_population": 0.3634867499937307
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "[CH2-]C1=C(O)C(=O)C(C(C)C)=C([O-])C1=O",
        "std_free_energy": -0.5110331773757935,
        "relative_population": 0.19461540614553177
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "[CH2-]C1=C([O-])C(=O)C(C(C)C)=C(O)C1=O",
        "std_free_energy": -1.8913480043411255,
        "relative_population": 0.7738206758935404
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.35,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]