[
  {
    "molid": "mol111",
    "smiles": "CCN(CC)C(=O)Nc1ccc(OCC(O)CNC)c(C(C)=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)C(=O)Nc1ccc(OC[C@H](O)CNC)c(C(C)=O)c1",
        "std_free_energy": -3.2584965229034424,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)C(=O)Nc1ccc(OC[C@H](O)C[NH2+]C)c(C(C)=O)c1",
        "std_free_energy": -8.938812255859375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AvLiLuMoVe"
      }
    ]
  }
]