[
  {
    "molid": "mol15347",
    "smiles": "Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)nc1NCCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c([O-])nc1NCCc1ccccc1",
        "std_free_energy": -6.38755464553833,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)nc1NCCc1ccccc1",
        "std_free_energy": 0.06901349872350693,
        "relative_population": 0.9464617688028427
      },
      {
        "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": 2.941348075866699,
        "relative_population": 0.05353823119715729
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]