[
  {
    "molid": "mol16497",
    "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1cc(Cl)c(O)c(Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1cc(Cl)c(O)c(Cl)c1",
        "std_free_energy": -5.251944541931152,
        "relative_population": 0.6603197801794859
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1[nH+]c2c(C)cc(C)nc2n1Cc1cc(Cl)c([O-])c(Cl)c1",
        "std_free_energy": -3.147230625152588,
        "relative_population": 0.08048012957083144
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCc1nc2c(C)cc(C)[nH+]c2n1Cc1cc(Cl)c([O-])c(Cl)c1",
        "std_free_energy": -4.3168206214904785,
        "relative_population": 0.25920009024968277
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1cc(Cl)c([O-])c(Cl)c1",
        "std_free_energy": -2.926626443862915,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]