[
  {
    "molid": "mol31040",
    "smiles": "CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\\c1ccccc1)c1cc(C(C)C)c(O)c(Br)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\\c1ccccc1)c1cc(C(C)C)c(O)c(Br)c1C",
        "std_free_energy": -4.671341419219971,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\\c1ccccc1)c1cc(C(C)C)c([O-])c(Br)c1C",
        "std_free_energy": -2.2195417881011963,
        "relative_population": 0.7125189405367013
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[CH2-]C1=C(Br)C(=O)C(C(C)C)=C/C1=C(\\c1ccccc1)c1cc(C(C)C)c(O)c(Br)c1C",
        "std_free_energy": -1.3118922710418701,
        "relative_population": 0.2874810594632987
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]