[
  {
    "molid": "mol20877",
    "smiles": "CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CCc1cc2c(cc1CC)CC(NC[C@H]([O-])c1ccc([O-])c3[n-]c(=O)ccc13)C2",
        "std_free_energy": 14.819234848022461,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc([O-])c3[n-]c(=O)ccc13)C2",
        "std_free_energy": 13.77482795715332,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.58,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]