[
  {
    "molid": "mol32280",
    "smiles": "C=C(C)C1CNC(C(=O)O)C1CC(N)=O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(N)=O",
        "std_free_energy": -12.460100173950195,
        "relative_population": 0.9999941945769882
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@@H]1CC(N)=O",
        "std_free_energy": -1.7029752731323242,
        "relative_population": 0.9460349126643002
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C=C(C)[C@H]1CN[C@H](C(=O)[O-])[C@@H]1CC(N)=O",
        "std_free_energy": -5.43031644821167,
        "relative_population": 0.9999888590503654
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4700003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]