[
  {
    "molid": "mol18687",
    "smiles": "O=C(O)/C=C/c1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])/C=C/c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -11.576343536376953,
        "relative_population": 0.6998807440386927
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])/C=C/c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -10.72907543182373,
        "relative_population": 0.2999578156644696
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])/C=C/c1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -6.3053741455078125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]