[
  {
    "molid": "mol7272",
    "smiles": "Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1",
        "std_free_energy": -6.514731407165527,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(Sc2ccc(Cl)cc2)nc([NH3+])n1",
        "std_free_energy": -1.6887387037277222,
        "relative_population": 0.30359860690079804
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(Sc2ccc(Cl)cc2)[nH+]c(N)n1",
        "std_free_energy": -1.448599934577942,
        "relative_population": 0.23878598434189105
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])cc(Sc2ccc(Cl)cc2)n1",
        "std_free_energy": -1.3649446964263916,
        "relative_population": 0.2196230021027671
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cc(Sc2ccc(Cl)cc2)nc(N)[nH+]1",
        "std_free_energy": -1.4452710151672363,
        "relative_population": 0.23799240665454385
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]