[
  {
    "molid": "mol7263",
    "smiles": "Nc1ncc(Oc2ccc(Cl)cc2)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(Oc2ccc(Cl)cc2)c(N)n1",
        "std_free_energy": -5.954354763031006,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc(Oc2ccc(Cl)cc2)c(N)[nH+]1",
        "std_free_energy": -2.278552532196045,
        "relative_population": 0.17225874836006527
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1Oc1ccc(Cl)cc1",
        "std_free_energy": -3.04123854637146,
        "relative_population": 0.3693274731227814
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c(Oc2ccc(Cl)cc2)c[nH+]1",
        "std_free_energy": -2.593581199645996,
        "relative_population": 0.23604592057179888
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncc(Oc2ccc(Cl)cc2)c([NH3+])n1",
        "std_free_energy": -2.5338878631591797,
        "relative_population": 0.22236785794535435
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.15999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]