[
  {
    "molid": "mol29402",
    "smiles": "N#CCN(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CC[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -1.9867503643035889,
        "relative_population": 0.4273936010911861
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N#CCN(CC(=O)O)CC(=O)O",
        "std_free_energy": -2.2787466049194336,
        "relative_population": 0.5723219093589698
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N#CC[NH+](CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -11.124773025512695,
        "relative_population": 0.7092057017058514
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N#CCN(CC(=O)[O-])CC(=O)O",
        "std_free_energy": -10.232388496398926,
        "relative_population": 0.29054575979166153
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.05999994277954,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]