[
  {
    "molid": "mol12976",
    "smiles": "O=C(O)/C=C\\c1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])/C=C\\c1c[nH]c[nH+]1",
        "std_free_energy": -9.60325813293457,
        "relative_population": 0.9957056796428828
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)/C=C\\c1c[nH]c[nH+]1",
        "std_free_energy": -1.4603662490844727,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])/C=C\\c1c[nH]cn1",
        "std_free_energy": -9.292845726013184,
        "relative_population": 0.9999998479972462
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.69999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]