[
  {
    "molid": "mol32365",
    "smiles": "Cc1c[n+](C2CC(O)C(CO)O2)c(O)nc1NCCc1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1c[n+]([C@@H]2C[C@H](O)[C@H](CO)O2)c([O-])nc1NCCc1ccccc1",
        "std_free_energy": -6.391091346740723,
        "relative_population": 0.9999026111628854
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[n+]([C@@H]2C[C@H](O)[C@H](CO)O2)c(O)nc1NCCc1ccccc1",
        "std_free_energy": 0.04630788415670395,
        "relative_population": 0.9266006756251619
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[n+]([C@@H]2C[C@H](O)[C@H](CO)O2)c([O-])nc1[NH2+]CCc1ccccc1",
        "std_free_energy": 2.581915855407715,
        "relative_population": 0.07339932437483816
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8299999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]