[
  {
    "molid": "mol13830",
    "smiles": "c1ccc(CSc2ncn[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CSc2ncn[nH]2)cc1",
        "std_free_energy": -6.635648250579834,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1ccc(CSc2ncn[n-]2)cc1",
        "std_free_energy": 0.11879327893257141,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      }
    ]
  }
]