[
  {
    "molid": "mol17040",
    "smiles": "CCc1c(O)c(=O)ccn1CCN(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1c(O)c(=O)ccn1CCN(C)C",
        "std_free_energy": -4.451639175415039,
        "relative_population": 0.7652957705719697
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1c([O-])c(=O)ccn1CC[NH+](C)C",
        "std_free_energy": -3.269702911376953,
        "relative_population": 0.23470422942803032
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1c(O)c(=O)ccn1CC[NH+](C)C",
        "std_free_energy": -8.85966682434082,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCc1c(O)c(=[OH+])ccn1CC[NH+](C)C",
        "std_free_energy": 1.3376126289367676,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1c([O-])c(=O)ccn1CCN(C)C",
        "std_free_energy": 3.060328483581543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.66,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.62,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.68,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]