[
  {
    "molid": "mol31816",
    "smiles": "CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-]",
        "std_free_energy": -9.894926071166992,
        "relative_population": 0.07691657018856253
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O",
        "std_free_energy": -9.690780639648438,
        "relative_population": 0.0627134475344132
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-]",
        "std_free_energy": -12.309549331665039,
        "relative_population": 0.8603545664858473
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-]",
        "std_free_energy": -12.183221817016602,
        "relative_population": 0.9999629816372986
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.32,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.1399998664856,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]