[
  {
    "molid": "mol17412",
    "smiles": "NC(CCCCCSc1ccccc1O)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@H](CCCCCSc1ccccc1O)C(=O)[O-]",
        "std_free_energy": -11.049260139465332,
        "relative_population": 0.999885400728343
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+][C@H](CCCCCSc1ccccc1[O-])C(=O)[O-]",
        "std_free_energy": -5.179381370544434,
        "relative_population": 0.4461765638302915
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N[C@H](CCCCCSc1ccccc1O)C(=O)[O-]",
        "std_free_energy": -5.394432544708252,
        "relative_population": 0.5532256309471111
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.35000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]