[
  {
    "molid": "mol9913",
    "smiles": "CC(C)C1NC(=S)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[C@H]1NC(=S)NC1=O",
        "std_free_energy": -7.019498825073242,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)[C@H]1[N-]C(=S)NC1=O",
        "std_free_energy": -0.6495562791824341,
        "relative_population": 0.21248581640196407
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)[C@H]1NC(=S)[N-]C1=O",
        "std_free_energy": -1.9595624208450317,
        "relative_population": 0.7875141835980358
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.6999998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.69999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]