[
  {
    "molid": "mol38567",
    "smiles": "CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -11.20699405670166,
        "relative_population": 0.9999158631825957
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O",
        "std_free_energy": -3.0826613903045654,
        "relative_population": 0.9855974722723461
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]