[
  {
    "molid": "mol980",
    "smiles": "CC(C)(C)Nc1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)Nc1ccc(Br)cc1",
        "std_free_energy": -3.9998035430908203,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]c1ccc(Br)cc1",
        "std_free_energy": -1.4235248565673828,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      },
      {
        "pka_value": 5.92999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]