[
  {
    "molid": "mol36110",
    "smiles": "O=C(O)CCN(CCC(=O)O)c1ccncc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CCN(CCC(=O)[O-])c1cc[nH+]cc1",
        "std_free_energy": -12.828455924987793,
        "relative_population": 0.6254502108398857
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])CC[NH+](CCC(=O)[O-])c1ccncc1",
        "std_free_energy": -12.309327125549316,
        "relative_population": 0.37216709306243606
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCN(CCC(=O)[O-])c1ccncc1",
        "std_free_energy": -6.955994129180908,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.10000038146973,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]