[
  {
    "molid": "mol2726",
    "smiles": "O=C1CCCC(=O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CCCC(=O)C1",
        "std_free_energy": -3.9213438034057617,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1[CH-]C(=O)CCC1",
        "std_free_energy": -6.900688171386719,
        "relative_population": 0.9911563927757386
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      },
      {
        "pka_value": 5.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.2600002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.26000022888184,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.266666667,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]