[
  {
    "molid": "mol9796",
    "smiles": "O=C(O)CCN(CCC(=O)O)[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])CC[NH+](CCC(=O)O)[N+](=O)[O-]",
        "std_free_energy": -4.796946048736572,
        "relative_population": 0.9668288828281795
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CC[NH+](CCC(=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -13.010912895202637,
        "relative_population": 0.9889899034086145
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCN(CCC(=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -12.243155479431152,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.07000017166138,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.78,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]