[
  {
    "molid": "mol17108",
    "smiles": "CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)N[C@]12CC[C@@H](OC)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)N[C@]12CC[C@@H](OC)CC2",
        "std_free_energy": -6.003536701202393,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=[OH+])OC1=C(c2cc(C)ccc2C)C(=O)N[C@]12CC[C@@H](OC)CC2",
        "std_free_energy": 9.190675735473633,
        "relative_population": 0.20294648046491645
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=[OH+])N[C@]12CC[C@@H](OC)CC2",
        "std_free_energy": 7.822696208953857,
        "relative_population": 0.7970535195350836
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]