[
  {
    "molid": "mol25712",
    "smiles": "NC1=NC(=S)CC=N1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC1=NC(=S)CC=N1",
        "std_free_energy": -6.749594211578369,
        "relative_population": 0.9999999455623687
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=NC(=S)CC=[NH+]1",
        "std_free_energy": 0.6524016261100769,
        "relative_population": 0.5629009078061977
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=[NH+]C(=S)CC=N1",
        "std_free_energy": 0.9057378768920898,
        "relative_population": 0.4369275336327858
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]