[
  {
    "molid": "mol20459",
    "smiles": "Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1",
        "std_free_energy": -6.759172439575195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)c2nc(-c3cc[nH+]cc3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1",
        "std_free_energy": -1.919234037399292,
        "relative_population": 0.6946584748760736
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)c2[nH+]c(-c3ccncc3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1",
        "std_free_energy": -1.0972446203231812,
        "relative_population": 0.30534152512392637
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]