[
  {
    "molid": "mol7619",
    "smiles": "Nc1nc(N)nc(Cc2ccc(Cl)cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)nc(Cc2ccc(Cl)cc2)n1",
        "std_free_energy": -7.195008277893066,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N)[nH+]c(Cc2ccc(Cl)cc2)n1",
        "std_free_energy": -0.7395362854003906,
        "relative_population": 0.3681866569370122
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(Cc2ccc(Cl)cc2)nc(N)[nH+]1",
        "std_free_energy": -0.36147087812423706,
        "relative_population": 0.25227622603101424
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(Cc2ccc(Cl)cc2)n1",
        "std_free_energy": -0.7698986530303955,
        "relative_population": 0.3795371170319735
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.97000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]