[
  {
    "molid": "mol7423",
    "smiles": "CSc1cc(C)nc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1cc(C)nc(C)n1",
        "std_free_energy": -6.226006507873535,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1cc(C)[nH+]c(C)n1",
        "std_free_energy": 0.11980295181274414,
        "relative_population": 0.6174539409865115
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1cc(C)nc(C)[nH+]1",
        "std_free_energy": 0.5985583662986755,
        "relative_population": 0.38254605901348854
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]