[
  {
    "molid": "mol7004",
    "smiles": "Nc1nc(O)ncc1Br",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1nc(O)ncc1Br",
        "std_free_energy": -7.103675842285156,
        "relative_population": 0.9999879227202148
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1nc(O)ncc1Br",
        "std_free_energy": 4.5652995109558105,
        "relative_population": 0.07701171719666917
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]c(O)ncc1Br",
        "std_free_energy": 2.564131259918213,
        "relative_population": 0.5697090732359991
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(O)[nH+]cc1Br",
        "std_free_energy": 3.0419983863830566,
        "relative_population": 0.35327920956733166
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc([O-])ncc1Br",
        "std_free_energy": 0.844972550868988,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]