[
  {
    "molid": "mol17348",
    "smiles": "CC(NOCC(O)CNC(C)(C)C)C1CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](NOC[C@@H](O)CNC(C)(C)C)C1CC1",
        "std_free_energy": -1.7971597909927368,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](NOC[C@@H](O)C[NH2+]C(C)(C)C)C1CC1",
        "std_free_energy": -9.147613525390625,
        "relative_population": 0.9811410976676401
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]