[
  {
    "molid": "mol29732",
    "smiles": "CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1c(C)[nH]c2c1C(=O)[C@@H](CN1CCOCC1)CC2",
        "std_free_energy": -6.810007095336914,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1c(C)[nH]c2c1C(=O)[C@@H](C[NH+]1CCOCC1)CC2",
        "std_free_energy": -6.579699516296387,
        "relative_population": 0.988122316639167
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]