[
  {
    "molid": "mol31650",
    "smiles": "CCNCCS/C(=N\\O)c1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNCCS/C(=N\\O)c1ccc(Br)cc1",
        "std_free_energy": -3.557858467102051,
        "relative_population": 0.5821255360458725
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH2+]CCS/C(=N\\[O-])c1ccc(Br)cc1",
        "std_free_energy": -3.226353406906128,
        "relative_population": 0.4178744639541275
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH2+]CCS/C(=N\\O)c1ccc(Br)cc1",
        "std_free_energy": -8.424161911010742,
        "relative_population": 0.997347592713143
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]