[
  {
    "molid": "mol3391",
    "smiles": "CN(C)c1ccc(/N=N/c2cccc(C(=O)O)c2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc(/N=[NH+]/c2cccc(C(=O)O)c2)cc1",
        "std_free_energy": 4.616271018981934,
        "relative_population": 0.22483877341633848
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccc(/[NH+]=N/c2cccc(C(=O)O)c2)cc1",
        "std_free_energy": 5.210088729858398,
        "relative_population": 0.12415935628735855
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(/N=N/c2cccc(C(=O)O)c2)cc1",
        "std_free_energy": 3.571380138397217,
        "relative_population": 0.6392364794749757
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(/[NH+]=[NH+]/c2cccc(C(=O)[O-])c2)cc1",
        "std_free_energy": 10.950406074523926,
        "relative_population": 0.1824028733039797
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CN(C)c1ccc(/[NH+]=[NH+]/c2cccc(C(=O)O)c2)cc1",
        "std_free_energy": 9.490142822265625,
        "relative_population": 0.7856261809468829
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.64,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]