[
  {
    "molid": "mol18966",
    "smiles": "Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1",
        "std_free_energy": -7.1181840896606445,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1",
        "std_free_energy": 0.6480463743209839,
        "relative_population": 0.3054634610950204
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)[nH+]1",
        "std_free_energy": -0.17336823046207428,
        "relative_population": 0.6945365389049796
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]