[
  {
    "molid": "mol7867",
    "smiles": "Nc1nc(N)c2c(Cl)ccc(Cl)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2c(Cl)ccc(Cl)c2n1",
        "std_free_energy": -6.691554546356201,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2c(Cl)ccc(Cl)c12",
        "std_free_energy": -1.8158632516860962,
        "relative_population": 0.28192358718285276
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2c(Cl)ccc(Cl)c2n1",
        "std_free_energy": -1.4208135604858398,
        "relative_population": 0.18991685584753315
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc2c(Cl)ccc(Cl)c2c(N)[nH+]1",
        "std_free_energy": -1.6542052030563354,
        "relative_population": 0.23984143515866135
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(N)c2c(Cl)ccc(Cl)c2[nH+]1",
        "std_free_energy": -1.8382916450500488,
        "relative_population": 0.2883181218109526
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]