[
  {
    "molid": "mol3630",
    "smiles": "c1ccc(CSc2ccccn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CSc2ccccn2)cc1",
        "std_free_energy": -6.606686115264893,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CSc2cccc[nH+]2)cc1",
        "std_free_energy": 0.960715651512146,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]