[
  {
    "molid": "mol32507",
    "smiles": "Cc1c[n+](C2CC(O)C(CO)O2)c(O)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c[n+]([C@H]2C[C@H](O)[C@H](CO)O2)c([O-])nc1N",
        "std_free_energy": -5.948424339294434,
        "relative_population": 0.9998788391956973
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[n+]([C@H]2C[C@H](O)[C@H](CO)O2)c([O-])nc1[NH3+]",
        "std_free_energy": 1.9844835996627808,
        "relative_population": 0.08392087426397515
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[n+]([C@H]2C[C@H](O)[C@H](CO)O2)c(O)nc1N",
        "std_free_energy": -0.4057447612285614,
        "relative_population": 0.9160791257360248
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]