[
  {
    "molid": "mol15389",
    "smiles": "CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C",
        "std_free_energy": -5.74245548248291,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C",
        "std_free_energy": -7.590630054473877,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.26999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]