[
  {
    "molid": "mol2857",
    "smiles": "COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12",
        "std_free_energy": -7.323131561279297,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccc(N2CCOCC2)c2sc([N-]C(=O)N3CCC(C)(O)CC3)nc12",
        "std_free_energy": -2.472360610961914,
        "relative_population": 0.9999525721504035
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      }
    ]
  }
]