[
  {
    "molid": "mol5506",
    "smiles": "CN(C)c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1",
        "std_free_energy": -7.234699249267578,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH+]1",
        "std_free_energy": -0.802026093006134,
        "relative_population": 0.658081597873567
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1",
        "std_free_energy": -0.14726927876472473,
        "relative_population": 0.34191840212643304
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]