[
  {
    "molid": "mol26538",
    "smiles": "COc1c(Br)cc(OC)c2[nH]c(C)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(Br)cc(OC)c2[nH]c(C)nc12",
        "std_free_energy": -5.637072563171387,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(Br)c(OC)c2[nH+]c(C)[nH]c12",
        "std_free_energy": -3.3868305683135986,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]