[
  {
    "molid": "mol8136",
    "smiles": "CCOc1nc(C(=O)O)nc2c1NC(OCC)C(OCC)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1nc(C(=O)O)nc2c1N[C@@H](OCC)[C@H](OCC)N2",
        "std_free_energy": -4.495031833648682,
        "relative_population": 0.7725609011400586
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CCOc1nc(C(=O)[O-])[nH+]c2c1N[C@@H](OCC)[C@H](OCC)N2",
        "std_free_energy": -3.111107587814331,
        "relative_population": 0.19359853279148545
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOc1nc(C(=O)[O-])nc2c1N[C@@H](OCC)[C@H](OCC)N2",
        "std_free_energy": -9.905132293701172,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]