[
  {
    "molid": "mol20376",
    "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCNCC3)cc2)c2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CC[NH2+]CC3)cc2)c2ccccc2n1",
        "std_free_energy": -3.294513463973999,
        "relative_population": 0.529199947577854
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCNCC3)cc2)c2ccccc2n1",
        "std_free_energy": -3.1266820430755615,
        "relative_population": 0.447436627106989
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CC[NH2+]CC3)cc2)c2ccccc2n1",
        "std_free_energy": -8.886717796325684,
        "relative_population": 0.8708504375159238
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCNCC3)cc2)c2ccccc2[nH+]1",
        "std_free_energy": -6.973348617553711,
        "relative_population": 0.1285221251676198
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]