[
  {
    "molid": "mol25593",
    "smiles": "Oc1ccccc1C1NNC(=S)N1c1ccccc1",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ccccc1[C@@H]1[NH2+]NC(=S)N1c1ccccc1",
        "std_free_energy": 1.0097132921218872,
        "relative_population": 0.9947094323086261
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Oc1ccccc1[C@@H]1[NH2+]NC(=[SH+])N1c1ccccc1",
        "std_free_energy": 13.772758483886719,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -4.31,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]