[
  {
    "molid": "mol25658",
    "smiles": "COc1cc(C2NNC(=S)N2c2ccccc2)cc(OC)c1OC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([C@H]2[NH2+]NC(=S)N2c2ccccc2)cc(OC)c1OC",
        "std_free_energy": 0.3378361165523529,
        "relative_population": 0.997663448703003
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc([C@H]2[NH2+]NC(=[SH+])N2c2ccccc2)cc(OC)c1OC",
        "std_free_energy": 13.866965293884277,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -5.64,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]