[
  {
    "molid": "mol32279",
    "smiles": "CC(C)C12CNC(C(=O)O)C1CC(=O)O2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[C@@]12C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)O2",
        "std_free_energy": -10.724190711975098,
        "relative_population": 0.9998741911112806
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[C@@]12C[NH2+][C@H](C(=O)O)[C@@H]1CC(=O)O2",
        "std_free_energy": -0.7521260976791382,
        "relative_population": 0.9717152475004542
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)[C@@]12CN[C@H](C(=O)[O-])[C@@H]1CC(=O)O2",
        "std_free_energy": -7.614502429962158,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8000002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]