[
  {
    "molid": "mol27538",
    "smiles": "Cc1cccc(C(=O)NC(N)=S)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(C(=O)NC(N)=[SH+])c1",
        "std_free_energy": 11.215714454650879,
        "relative_population": 0.1658603863847803
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(C(=[OH+])NC(N)=S)c1",
        "std_free_energy": 9.600460052490234,
        "relative_population": 0.8341396136152197
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cccc(C(=[OH+])NC(N)=[SH+])c1",
        "std_free_energy": 15.146665573120117,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -4.62,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -4.43,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]