[
  {
    "molid": "mol33029",
    "smiles": "NC(CCCC(F)(F)F)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CCCC(F)(F)F)C(=O)[O-]",
        "std_free_energy": -11.916814804077148,
        "relative_population": 0.9999816148741812
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CCCC(F)(F)F)C(=O)O",
        "std_free_energy": -1.7669925689697266,
        "relative_population": 0.9994693344501175
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](CCCC(F)(F)F)C(=O)[O-]",
        "std_free_energy": -6.401636123657227,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.46300029754639,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.164,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.16000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.16400003433228,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]