[
  {
    "molid": "mol3036",
    "smiles": "c1ccc(Nc2ncc3ccccc3n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(Nc2ncc3ccccc3n2)cc1",
        "std_free_energy": -7.8626322746276855,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(Nc2nc3ccccc3c[nH+]2)cc1",
        "std_free_energy": -0.6513329744338989,
        "relative_population": 0.2784972340842651
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(Nc2ncc3ccccc3[nH+]2)cc1",
        "std_free_energy": -1.1353062391281128,
        "relative_population": 0.4518640645875945
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc([NH2+]c2ncc3ccccc3n2)cc1",
        "std_free_energy": -0.6190077662467957,
        "relative_population": 0.26963870132814044
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]