[
  {
    "molid": "mol17034",
    "smiles": "Cc1cc(=O)c(O)c(CN2CCOCC2)n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(=O)c(O)c(CN2CCOCC2)n1C",
        "std_free_energy": -6.818469524383545,
        "relative_population": 0.9846211297046972
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(=O)c(O)c(C[NH+]2CCOCC2)n1C",
        "std_free_energy": -6.894179344177246,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(=[OH+])c(O)c(C[NH+]2CCOCC2)n1C",
        "std_free_energy": 2.293311834335327,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(=O)c([O-])c(CN2CCOCC2)n1C",
        "std_free_energy": -0.018163487315177917,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.72,
        "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": 4.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.43,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]