[
  {
    "molid": "mol26268",
    "smiles": "CCOC(=O)C1=Nc2nccnc2CN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)C1=Nc2nccnc2CN1",
        "std_free_energy": -7.281578063964844,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)C1=Nc2[nH+]ccnc2CN1",
        "std_free_energy": 3.3917362689971924,
        "relative_population": 0.2788413617373405
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)C1=Nc2ncc[nH+]c2CN1",
        "std_free_energy": 2.7863569259643555,
        "relative_population": 0.510822599855163
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)C1=[NH+]c2nccnc2CN1",
        "std_free_energy": 3.9588193893432617,
        "relative_population": 0.15815252315917036
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=[OH+])C1=Nc2nccnc2CN1",
        "std_free_energy": 5.067612648010254,
        "relative_population": 0.05218351524832623
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]