[
  {
    "molid": "mol6808",
    "smiles": "CCc1n[nH]cc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1n[nH]cc1Br",
        "std_free_energy": -7.068840026855469,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1[nH+][nH]cc1Br",
        "std_free_energy": 4.438204765319824,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]