[
  {
    "molid": "mol9273",
    "smiles": "CSc1nc(=O)cn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc(=O)cn[nH]1",
        "std_free_energy": -5.462836742401123,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1[nH]ncc(=O)[nH+]1",
        "std_free_energy": 8.646002769470215,
        "relative_population": 0.3520699360649048
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc(=O)c[nH+][nH]1",
        "std_free_energy": 8.036049842834473,
        "relative_population": 0.6479300639350953
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1nc(=O)cn[n-]1",
        "std_free_energy": -5.299939155578613,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]