[
  {
    "molid": "mol17573",
    "smiles": "Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O",
        "std_free_energy": -3.558685302734375,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)[O-])cc2)c2ccc(O)cc2oc1=O",
        "std_free_energy": -8.204671859741211,
        "relative_population": 0.9936866240789701
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)[O-])cc2)c2ccc([O-])cc2oc1=O",
        "std_free_energy": -3.5538086891174316,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]