[
  {
    "molid": "mol17033",
    "smiles": "Cn1c(CO)cc(=O)c(O)c1CN1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(CO)cc(=O)c([O-])c1C[NH+]1CCCCC1",
        "std_free_energy": -4.914947032928467,
        "relative_population": 0.604321961890838
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1c(CO)cc(=O)c(O)c1CN1CCCCC1",
        "std_free_energy": -4.491440773010254,
        "relative_population": 0.395678038109162
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(CO)cc(=O)c(O)c1C[NH+]1CCCCC1",
        "std_free_energy": -8.814921379089355,
        "relative_population": 1.0
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1c(CO)cc(=[OH+])c(O)c1C[NH+]1CCCCC1",
        "std_free_energy": 2.3023481369018555,
        "relative_population": 0.985192384429549
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(CO)cc(=O)c([O-])c1CN1CCCCC1",
        "std_free_energy": 2.717233180999756,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.14,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.41,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]