[
  {
    "molid": "mol20374",
    "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CC(C)(C)C)CC3)cc2)c2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CC[NH+](CC(C)(C)C)CC3)cc2)c2ccccc2n1",
        "std_free_energy": -3.044095277786255,
        "relative_population": 0.21737806789100506
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CC(C)(C)C)CC3)cc2)c2ccccc2n1",
        "std_free_energy": -4.309175968170166,
        "relative_population": 0.7702528028209266
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CC[NH+](CC(C)(C)C)CC3)cc2)c2ccccc2n1",
        "std_free_energy": -8.409587860107422,
        "relative_population": 0.9083978191059265
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CC(C)(C)C)CC3)cc2)c2ccccc2[nH+]1",
        "std_free_energy": -6.1098527908325195,
        "relative_population": 0.09109904672362021
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]