[
  {
    "molid": "mol17032",
    "smiles": "Cn1c(CO)cc(=O)c(O)c1CN1CCOCC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1c(CO)cc(=O)c(O)c1CN1CCOCC1",
        "std_free_energy": -6.743645668029785,
        "relative_population": 0.9517974222351817
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(CO)cc(=O)c(O)c1C[NH+]1CCOCC1",
        "std_free_energy": -6.807441234588623,
        "relative_population": 1.0
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1c(CO)cc(=[OH+])c(O)c1C[NH+]1CCOCC1",
        "std_free_energy": 3.3486835956573486,
        "relative_population": 0.9848168992935669
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(CO)cc(=O)c([O-])c1CN1CCOCC1",
        "std_free_energy": -0.010674118995666504,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 1.98,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.14,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]