[
  {
    "molid": "mol548",
    "smiles": "COC(=O)c1cc2nc([S@@+]([O-])Cc3ncccc3C)[nH]c2cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1cc2nc([S@@+]([O-])Cc3ncccc3C)[nH]c2cc1C",
        "std_free_energy": -6.167323112487793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)c1cc2nc([S@@+]([O-])Cc3[nH+]cccc3C)[nH]c2cc1C",
        "std_free_energy": 1.1222020387649536,
        "relative_population": 0.5309468496099096
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)c1cc2[nH+]c([S@@+]([O-])Cc3ncccc3C)[nH]c2cc1C",
        "std_free_energy": 1.246147871017456,
        "relative_population": 0.4690531503900905
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COC(=O)c1cc2[nH+]c([S@@+]([O-])Cc3[nH+]cccc3C)[nH]c2cc1C",
        "std_free_energy": 10.6530122756958,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)c1cc2nc([S@@+]([O-])Cc3ncccc3C)[n-]c2cc1C",
        "std_free_energy": -1.224536418914795,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Hunt"
      }
    ]
  }
]