[
  {
    "molid": "mol7057",
    "smiles": "CCOC(=O)c1cnc(S)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1cnc(S)nc1N",
        "std_free_energy": -6.603734016418457,
        "relative_population": 0.9999960494613952
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1cnc(S)[nH+]c1N",
        "std_free_energy": 5.662727355957031,
        "relative_population": 0.3858038656139364
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1cnc(S)nc1[NH3+]",
        "std_free_energy": 6.5536346435546875,
        "relative_population": 0.1582888981252343
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1c[nH+]c(S)nc1N",
        "std_free_energy": 5.495767116546631,
        "relative_population": 0.45590723626082913
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)c1cnc([S-])nc1N",
        "std_free_energy": -1.6954680681228638,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]