[
  {
    "molid": "mol17041",
    "smiles": "Cc1c(O)c(=O)ccn1CCN(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(O)c(=O)ccn1CCN(C)C",
        "std_free_energy": -4.447457313537598,
        "relative_population": 0.7788305180315475
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1c([O-])c(=O)ccn1CC[NH+](C)C",
        "std_free_energy": -3.1885931491851807,
        "relative_population": 0.22116948196845254
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(O)c(=O)ccn1CC[NH+](C)C",
        "std_free_energy": -8.828207969665527,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c(O)c(=[OH+])ccn1CC[NH+](C)C",
        "std_free_energy": 1.4168282747268677,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c([O-])c(=O)ccn1CCN(C)C",
        "std_free_energy": 2.8490114212036133,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.75,
        "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": 7.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.74,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.86,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]