[
  {
    "molid": "mol7484",
    "smiles": "COc1ncnc(S)c1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ncnc(S)c1C",
        "std_free_energy": -6.1418232917785645,
        "relative_population": 0.9946528145212898
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc[nH+]c(S)c1C",
        "std_free_energy": 6.652050018310547,
        "relative_population": 0.3622614421867107
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1[nH+]cnc(S)c1C",
        "std_free_energy": 6.086487770080566,
        "relative_population": 0.6377385578132893
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ncnc([S-])c1C",
        "std_free_energy": -3.7827372550964355,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.90000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.5900000333786,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]