[
  {
    "molid": "mol15780",
    "smiles": "OCCC[n+]1cc(Br)c2ccccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]CCC[n+]1cc(Br)c2ccccc2c1",
        "std_free_energy": 8.10900592803955,
        "relative_population": 0.1738144240474624
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "OCC[CH-][n+]1cc(Br)c2ccccc2c1",
        "std_free_energy": 6.550174713134766,
        "relative_population": 0.8261855759525376
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCC[n+]1cc(Br)c2ccccc2c1",
        "std_free_energy": -6.285100936889648,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 12.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.9899997711182,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]