[
  {
    "molid": "mol34088",
    "smiles": "CC(C)CC(NC(=O)CN)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)C[C@@H](NC(=O)C[NH3+])C(=O)[O-]",
        "std_free_energy": -11.375064849853516,
        "relative_population": 0.9999388375952646
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)C[C@@H](NC(=O)C[NH3+])C(=O)O",
        "std_free_energy": -3.1643288135528564,
        "relative_population": 0.9541284992613032
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)C[C@@H](NC(=O)CN)C(=O)[O-]",
        "std_free_energy": -7.35756254196167,
        "relative_population": 0.9999858157262211
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.13000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.1800000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]