[
  {
    "molid": "mol32781",
    "smiles": "Nc1ccc(C=NNC(=O)c2ccncc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(C=NNC(=O)c2ccncc2)cc1",
        "std_free_energy": -6.896611213684082,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(C=[NH+]NC(=O)c2ccncc2)cc1",
        "std_free_energy": 0.5787143111228943,
        "relative_population": 0.18302802750586405
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(C=NNC(=O)c2cc[nH+]cc2)cc1",
        "std_free_energy": -0.20018965005874634,
        "relative_population": 0.3988331895082142
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(C=NNC(=O)c2ccncc2)cc1",
        "std_free_energy": -0.12636879086494446,
        "relative_population": 0.3704514506884468
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]