[
  {
    "molid": "mol11581",
    "smiles": "CC1(CC(C(=O)O)c2ccccc2)N=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C[C@@H](C(=O)[O-])c2ccccc2)N=[NH+]1",
        "std_free_energy": -2.158231496810913,
        "relative_population": 0.14393247404257944
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1(C[C@@H](C(=O)O)c2ccccc2)N=N1",
        "std_free_energy": -3.9412364959716797,
        "relative_population": 0.8560675259574205
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C[C@@H](C(=O)O)c2ccccc2)N=[NH+]1",
        "std_free_energy": 4.299504280090332,
        "relative_population": 0.9529986892155823
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]