[
  {
    "molid": "mol16729",
    "smiles": "CCOC(=O)COC(=O)NCCCC(C)Nc1cc(OC)cc2cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)COC(=O)NCCC[C@H](C)Nc1cc(OC)cc2cccnc12",
        "std_free_energy": -6.679408550262451,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)COC(=O)[N-]CCC[C@H](C)Nc1cc(OC)cc2cccnc12",
        "std_free_energy": 6.137861251831055,
        "relative_population": 0.05342088080965534
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCOC(=O)[CH-]OC(=O)NCCC[C@H](C)Nc1cc(OC)cc2cccnc12",
        "std_free_energy": 3.2632083892822266,
        "relative_population": 0.9465791191903448
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]