[
  {
    "molid": "mol17036",
    "smiles": "Cc1c(O)c(=O)ccn1CCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1c(O)c(=O)ccn1CCN1CCOCC1",
        "std_free_energy": -6.490060329437256,
        "relative_population": 0.9897595980925988
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(O)c(=O)ccn1CC[NH+]1CCOCC1",
        "std_free_energy": -7.06317663192749,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c(O)c(=[OH+])ccn1CC[NH+]1CCOCC1",
        "std_free_energy": 2.2887704372406006,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c([O-])c(=O)ccn1CCN1CCOCC1",
        "std_free_energy": 0.1158842146396637,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.71,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.67,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.64,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]