[
  {
    "molid": "mol34052",
    "smiles": "CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]",
        "std_free_energy": -11.321288108825684,
        "relative_population": 0.9999419601070502
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)O",
        "std_free_energy": -3.3208115100860596,
        "relative_population": 0.9630332978742948
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)[O-]",
        "std_free_energy": -7.200373649597168,
        "relative_population": 0.9999793839664939
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3100004196167,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.52999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.34999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]