[
  {
    "molid": "mol3775",
    "smiles": "c1ccc(N=Nc2ccncc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(N=Nc2ccncc2)cc1",
        "std_free_energy": -6.432520389556885,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(N=[NH+]c2ccncc2)cc1",
        "std_free_energy": -0.24692338705062866,
        "relative_population": 0.22894762764141738
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(N=Nc2cc[nH+]cc2)cc1",
        "std_free_energy": -1.461186408996582,
        "relative_population": 0.7710523723585825
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]