[
  {
    "molid": "mol20595",
    "smiles": "C=C(Br)COc1noc2c1CNCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=C(Br)COc1noc2c1CNCC2",
        "std_free_energy": -5.067034721374512,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=C(Br)COc1noc2c1C[NH2+]CC2",
        "std_free_energy": -6.816445827484131,
        "relative_population": 0.9928487696602264
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]