[
  {
    "molid": "mol38541",
    "smiles": "CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@H](C)n1c(=O)[nH]c(C)c(Br)c1=O",
        "std_free_energy": -5.916394233703613,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@@H](C)n1c(=O)[n-]c(C)c(Br)c1=O",
        "std_free_energy": -2.99550199508667,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.30000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]