[
  {
    "molid": "mol6957",
    "smiles": "CSc1ccc(N)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ccc(N)nn1",
        "std_free_energy": -7.078658103942871,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ccc([NH3+])nn1",
        "std_free_energy": 1.0119097232818604,
        "relative_population": 0.35909351403072604
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1ccc(N)[nH+]n1",
        "std_free_energy": 0.8975067138671875,
        "relative_population": 0.40261704465010373
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1ccc(N)n[nH+]1",
        "std_free_energy": 1.4220064878463745,
        "relative_population": 0.23828944131917026
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.6100001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]