[
  {
    "molid": "mol2962",
    "smiles": "NC(=O)c1ccc(-c2cc(-c3ccccc3)cnc2N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)c1ccc(-c2cc(-c3ccccc3)cnc2N)cc1",
        "std_free_energy": -6.7536940574646,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)c1ccc(-c2cc(-c3ccccc3)c[nH+]c2N)cc1",
        "std_free_energy": -3.1132421493530273,
        "relative_population": 0.7132334757381816
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)c1ccc(-c2cc(-c3ccccc3)cnc2[NH3+])cc1",
        "std_free_energy": -2.202101707458496,
        "relative_population": 0.2867665242618184
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]