[
  {
    "molid": "mol17038",
    "smiles": "Cc1c(O)c(=O)ccn1CCN1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1",
        "std_free_energy": -3.469916582107544,
        "relative_population": 0.3126101835586062
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1c(O)c(=O)ccn1CCN1CCCCC1",
        "std_free_energy": -4.257861137390137,
        "relative_population": 0.6873898164413939
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(O)c(=O)ccn1CC[NH+]1CCCCC1",
        "std_free_energy": -9.034505844116211,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c(O)c(=[OH+])ccn1CC[NH+]1CCCCC1",
        "std_free_energy": 1.232406735420227,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c([O-])c(=O)ccn1CCN1CCCCC1",
        "std_free_energy": 3.0130209922790527,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.71,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.77,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.88,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]