[
  {
    "molid": "mol49",
    "smiles": "CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23",
        "std_free_energy": -6.292139530181885,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)[O-])cn1c23",
        "std_free_energy": -5.725215911865234,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.325,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AvLiLuMoVe"
      },
      {
        "pka_value": 6.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]