[
  {
    "molid": "mol20375",
    "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(C)(C)C)CC3)cc2)c2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(C)(C)C)CC3)cc2)c2ccccc2n1",
        "std_free_energy": -3.054614305496216,
        "relative_population": 0.40089691708277025
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CC[NH+](C(C)(C)C)CC3)cc2)c2ccccc2n1",
        "std_free_energy": -3.395143985748291,
        "relative_population": 0.5635375734043211
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CC[NH+](C(C)(C)C)CC3)cc2)c2ccccc2n1",
        "std_free_energy": -8.832453727722168,
        "relative_population": 0.8982913489485435
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(C)(C)C)CC3)cc2)c2ccccc2[nH+]1",
        "std_free_energy": -6.64879035949707,
        "relative_population": 0.10117291568812693
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]