[
  {
    "molid": "mol25540",
    "smiles": "COC(=O)c1[nH]c(C)c(CCC(=O)O)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1[nH]c(C)c(CCC(=O)O)c1C",
        "std_free_energy": -4.6598310470581055,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)c1[nH]c(C)c(CCC(=O)[O-])c1C",
        "std_free_energy": -8.770416259765625,
        "relative_population": 0.9999978279508612
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.67999982833862,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.69999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]