[
  {
    "molid": "mol2930",
    "smiles": "Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1ccccn1",
        "std_free_energy": -7.070522308349609,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1cccc[nH+]1",
        "std_free_energy": -0.9486284852027893,
        "relative_population": 0.7374978521091837
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1ccccn1",
        "std_free_energy": 0.08437542617321014,
        "relative_population": 0.26250214789081633
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]