[
  {
    "molid": "mol37990",
    "smiles": "COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Br)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Br)c1[O-]",
        "std_free_energy": -4.101747989654541,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Br)c1O",
        "std_free_energy": -3.325230121612549,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.46999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]