[
  {
    "molid": "mol9782",
    "smiles": "CC(CC(=O)O)C1(C)N=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](CC(=O)[O-])C1(C)N=[NH+]1",
        "std_free_energy": -2.8965768814086914,
        "relative_population": 0.23579646336778326
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](CC(=O)O)C1(C)N=N1",
        "std_free_energy": -4.072442054748535,
        "relative_population": 0.7642035366322169
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](CC(=O)O)C1(C)N=[NH+]1",
        "std_free_energy": 3.7578351497650146,
        "relative_population": 0.9747167657526428
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]