[
  {
    "molid": "mol12495",
    "smiles": "NCC/C=C/C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CC/C=C/C(=O)[O-]",
        "std_free_energy": -11.380781173706055,
        "relative_population": 0.9999740884997519
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CC/C=C/C(=O)O",
        "std_free_energy": -5.160120010375977,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCC/C=C/C(=O)[O-]",
        "std_free_energy": -3.3619766235351562,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.82999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]