[
  {
    "molid": "mol25820",
    "smiles": "CCOC(=O)C(=O)NCc1nccnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)C(=O)NCc1nccnc1N",
        "std_free_energy": -7.745458602905273,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)C(=O)NCc1nccnc1[NH3+]",
        "std_free_energy": 1.4841431379318237,
        "relative_population": 0.18051909606045574
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)C(=O)NCc1ncc[nH+]c1N",
        "std_free_energy": 0.9435071349143982,
        "relative_population": 0.3099690861913419
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCOC(=O)C(=O)NCc1[nH+]ccnc1N",
        "std_free_energy": 0.6308788061141968,
        "relative_population": 0.42373188111228843
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]