[
  {
    "molid": "mol16731",
    "smiles": "COc1cc(NC(C)CCCNC(=O)Oc2ccc(Cl)cc2)c2ncccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N[C@H](C)CCCNC(=O)Oc2ccc(Cl)cc2)c2ncccc2c1",
        "std_free_energy": -6.83693790435791,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(N[C@H](C)CCC[N-]C(=O)Oc2ccc(Cl)cc2)c2ncccc2c1",
        "std_free_energy": 5.72077751159668,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]