[
  {
    "molid": "mol17066",
    "smiles": "Cc1cc(COc2ccc(NC(=O)C[C@H]3CCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(COc2ccc(NC(=O)C[C@H]3CCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1",
        "std_free_energy": -5.632845401763916,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(COc2ccc(NC(=O)C[C@H]3CCC[C@]34[N-]C(=O)NC4=O)cc2)c2ccccc2n1",
        "std_free_energy": 0.45167553424835205,
        "relative_population": 0.4743893267848071
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(COc2ccc(NC(=O)C[C@H]3CCC[C@]34NC(=O)[N-]C4=O)cc2)c2ccccc2n1",
        "std_free_energy": 0.46776294708251953,
        "relative_population": 0.4668186891033726
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1cc(COc2ccc([N-]C(=O)C[C@H]3CCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1",
        "std_free_energy": 2.539698362350464,
        "relative_population": 0.05879198411182027
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]