[
  {
    "molid": "SM03",
    "smiles": "O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1",
        "std_free_energy": -5.192052364349365,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "SAMPL6"
      }
    ]
  }
]