[
  {
    "molid": "mol16736",
    "smiles": "CCOC(=O)NCCCC(C)Nc1cc(OC)cc2cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)NCCC[C@@H](C)Nc1cc(OC)cc2cccnc12",
        "std_free_energy": -6.620662689208984,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)[N-]CCC[C@@H](C)Nc1cc(OC)cc2cccnc12",
        "std_free_energy": 6.844625949859619,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 15.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]