[
  {
    "molid": "mol29753",
    "smiles": "CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(Cc1ccncc1)C(=O)[C@H](CO)c1ccccc1",
        "std_free_energy": -5.804021835327148,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(Cc1ccncc1)C(=[OH+])[C@H](CO)c1ccccc1",
        "std_free_energy": -0.7460465431213379,
        "relative_population": 0.14332870312129814
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(Cc1cc[nH+]cc1)C(=O)[C@H](CO)c1ccccc1",
        "std_free_energy": -2.501315116882324,
        "relative_population": 0.8291567242627134
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]