[
  {
    "molid": "mol7636",
    "smiles": "c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1",
        "std_free_energy": -7.2907891273498535,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2nc(-c3ccccn3)[nH+]c(-c3ccccn3)n2)nc1",
        "std_free_energy": -0.7995211482048035,
        "relative_population": 0.3772637422021749
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2nc(-c3ccccn3)nc(-c3cccc[nH+]3)n2)nc1",
        "std_free_energy": -1.3006997108459473,
        "relative_population": 0.622736257797825
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]