[
  {
    "molid": "mol18935",
    "smiles": "Cn1cc[n+](COC[n+]2ccccc2/C=N/O)c1/C=N/O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc[n+](COC[n+]2ccccc2/C=N/[O-])c1/C=N/O",
        "std_free_energy": -3.7914271354675293,
        "relative_population": 0.601672872407949
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc[n+](COC[n+]2ccccc2/C=N/O)c1/C=N/[O-]",
        "std_free_energy": -3.3789868354797363,
        "relative_population": 0.398327127592051
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1cc[n+](COC[n+]2ccccc2/C=N/O)c1/C=N/O",
        "std_free_energy": -4.160884857177734,
        "relative_population": 0.9998291875137352
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.56,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]