[
  {
    "molid": "mol25716",
    "smiles": "C[n+]1cnccc1S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1cnccc1[S-]",
        "std_free_energy": -6.176100730895996,
        "relative_population": 0.9999719681459609
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1c[nH+]ccc1[S-]",
        "std_free_energy": 6.505133628845215,
        "relative_population": 0.6436842618567253
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[n+]1cnccc1S",
        "std_free_energy": 7.096524715423584,
        "relative_population": 0.3563157381432747
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]