[
  {
    "molid": "mol2727",
    "smiles": "CC1(C)CC(=O)CC(=O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)CC(=O)CC(=O)C1",
        "std_free_energy": -3.9237518310546875,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)CC(=O)[CH-]C(=O)C1",
        "std_free_energy": -7.051097869873047,
        "relative_population": 0.9999958942426271
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      },
      {
        "pka_value": 5.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.15000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]