[
  {
    "molid": "mol10804",
    "smiles": "O=C1NC(=S)NC12CCCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NC(=S)NC12CCCCC2",
        "std_free_energy": -6.922557353973389,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1[N-]C(=S)NC12CCCCC2",
        "std_free_energy": -1.6511273384094238,
        "relative_population": 0.8463428358754058
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1NC(=S)[N-]C12CCCCC2",
        "std_free_energy": 0.055073268711566925,
        "relative_population": 0.15365716412459426
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.78999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]