[
  {
    "molid": "mol24818",
    "smiles": "NC(=S)N/N=C/c1ccccc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC(=S)N/N=C/c1ccccc1O",
        "std_free_energy": -6.748968601226807,
        "relative_population": 0.9999508780616947
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=S)N/[NH+]=C/c1ccccc1O",
        "std_free_energy": 2.586699962615967,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=S)N/N=C/c1ccccc1[O-]",
        "std_free_energy": -1.9248076677322388,
        "relative_population": 0.9586396915026822
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NC(=S)[N-]/N=C/c1ccccc1[O-]",
        "std_free_energy": 9.402997970581055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.01,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]