[
  {
    "molid": "mol18676",
    "smiles": "COc1cc(C(=O)O)ccc1Nc1c2ccccc2nc2ccccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc(C(=O)[O-])ccc1[NH2+]c1c2ccccc2nc2ccccc12",
        "std_free_energy": -9.438030242919922,
        "relative_population": 0.25033536603749684
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cc(C(=O)[O-])ccc1Nc1c2ccccc2[nH+]c2ccccc12",
        "std_free_energy": -10.534379005432129,
        "relative_population": 0.7493080986242797
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(C(=O)[O-])ccc1Nc1c2ccccc2nc2ccccc12",
        "std_free_energy": -6.107012748718262,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.41,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]