[
  {
    "molid": "mol7271",
    "smiles": "Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1",
        "std_free_energy": -6.2046356201171875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc(Sc2ccc(Cl)cc2)c(N)[nH+]1",
        "std_free_energy": -1.6956866979599,
        "relative_population": 0.19166790912562778
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)c(Sc2ccc(Cl)cc2)c[nH+]1",
        "std_free_energy": -1.7626081705093384,
        "relative_population": 0.20493353499929184
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncc(Sc2ccc(Cl)cc2)c([NH3+])n1",
        "std_free_energy": -1.8461766242980957,
        "relative_population": 0.22279546668725922
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1Sc1ccc(Cl)cc1",
        "std_free_energy": -2.3816795349121094,
        "relative_population": 0.38060308918782126
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]