[
  {
    "molid": "mol19704",
    "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1cc(Br)c(O)c(Br)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc2c(C)cc(C)[nH+]c2n1Cc1cc(Br)c([O-])c(Br)c1",
        "std_free_energy": -4.223373889923096,
        "relative_population": 0.3316210804138401
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1cc(Br)c(O)c(Br)c1",
        "std_free_energy": -4.648803234100342,
        "relative_population": 0.507462256759345
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCc1[nH+]c2c(C)cc(C)nc2n1Cc1cc(Br)c([O-])c(Br)c1",
        "std_free_energy": -3.500267505645752,
        "relative_population": 0.16091666282681494
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1cc(Br)c([O-])c(Br)c1",
        "std_free_energy": -3.677943229675293,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]