[
  {
    "molid": "mol29400",
    "smiles": "O=C(O)CCNCCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])CC[NH2+]CCC(=O)O",
        "std_free_energy": -8.416258811950684,
        "relative_population": 0.9998784778050812
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CC[NH2+]CCC(=O)[O-]",
        "std_free_energy": -14.120107650756836,
        "relative_population": 0.9998338863112749
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCNCCC(=O)[O-]",
        "std_free_energy": -5.076572418212891,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.1100001335144,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.61,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.60999965667725,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]