[
  {
    "molid": "mol8008",
    "smiles": "Nc1nc(N)c2c(-c3ccc(Br)cc3)csc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2c(-c3ccc(Br)cc3)csc2n1",
        "std_free_energy": -6.6022233963012695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2scc(-c3ccc(Br)cc3)c12",
        "std_free_energy": -1.1331266164779663,
        "relative_population": 0.2260734761325005
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc2scc(-c3ccc(Br)cc3)c2c(N)[nH+]1",
        "std_free_energy": -1.065008282661438,
        "relative_population": 0.2111865208891113
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c2c(-c3ccc(Br)cc3)csc2[nH+]1",
        "std_free_energy": -1.6581388711929321,
        "relative_population": 0.3821725914994845
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2c(-c3ccc(Br)cc3)csc2n1",
        "std_free_energy": -0.9083707332611084,
        "relative_population": 0.18056741147890365
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]