[
  {
    "molid": "mol33249",
    "smiles": "CCOC(=O)c1c(C)nc(C)c(C(=O)CC)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1c(C)nc(C)c(C(=O)CC)c1C",
        "std_free_energy": -6.560459136962891,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=[OH+])c1c(C)nc(C)c(C(=O)CC)c1C",
        "std_free_energy": 3.6375951766967773,
        "relative_population": 0.09287798368494429
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1c(C)[nH+]c(C)c(C(=O)CC)c1C",
        "std_free_energy": 1.7089005708694458,
        "relative_population": 0.6390490641663915
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1c(C)nc(C)c(C(=[OH+])CC)c1C",
        "std_free_energy": 2.577622652053833,
        "relative_population": 0.2680729521486643
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]