[
  {
    "molid": "mol7276",
    "smiles": "CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1",
        "std_free_energy": -5.46341609954834,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1nc(N)nc([NH3+])c1-c1ccc(Cl)c(Cl)c1",
        "std_free_energy": -4.474591255187988,
        "relative_population": 0.16165616524048557
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1nc([NH3+])nc(N)c1-c1ccc(Cl)c(Cl)c1",
        "std_free_energy": -4.862229347229004,
        "relative_population": 0.23819978038066053
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(Cl)c1",
        "std_free_energy": -5.6403961181640625,
        "relative_population": 0.5186744932968279
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)c(Cl)c1",
        "std_free_energy": -3.78934907913208,
        "relative_population": 0.08146956108202602
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]