[
  {
    "molid": "mol7603",
    "smiles": "Nc1nnc(Cc2ccc(Cl)cc2)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nnc(Cc2ccc(Cl)cc2)c(N)n1",
        "std_free_energy": -6.64898681640625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1n[nH+]c(Cc2ccc(Cl)cc2)c(N)n1",
        "std_free_energy": -1.1116539239883423,
        "relative_population": 0.16600250586478313
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nnc1Cc1ccc(Cl)cc1",
        "std_free_energy": -1.216004729270935,
        "relative_population": 0.18426108444983202
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nnc(Cc2ccc(Cl)cc2)c([NH3+])n1",
        "std_free_energy": -1.1095008850097656,
        "relative_population": 0.165645480481816
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nnc(Cc2ccc(Cl)cc2)c(N)[nH+]1",
        "std_free_energy": -1.5444316864013672,
        "relative_population": 0.25589843979803306
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(N)c(Cc2ccc(Cl)cc2)n[nH+]1",
        "std_free_energy": -1.4298405647277832,
        "relative_population": 0.22819248940553577
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.46999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]