[
  {
    "molid": "mol4631",
    "smiles": "Sc1ncc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Sc1ncc2ccccc2n1",
        "std_free_energy": -6.375125885009766,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1nc2ccccc2c[nH+]1",
        "std_free_energy": 7.497244358062744,
        "relative_population": 0.5027198523227537
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Sc1ncc2ccccc2[nH+]1",
        "std_free_energy": 7.508123874664307,
        "relative_population": 0.49728014767724626
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1ncc2ccccc2n1",
        "std_free_energy": -3.0566728115081787,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.18000030517578,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.259999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]