[
  {
    "molid": "mol15757",
    "smiles": "O=C(O)CCCc1c[nH]c2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CCCc1c[nH]c2ccccc12",
        "std_free_energy": -4.907663822174072,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CCCc1c[nH]c2ccccc12",
        "std_free_energy": -9.074098587036133,
        "relative_population": 0.9999999733605389
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8200002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.69999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.15000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]