[
  {
    "molid": "mol10357",
    "smiles": "CCOC(=O)c1c[nH]c(=S)[nH]c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1c[nH]c(=S)[nH]c1=O",
        "std_free_energy": -5.97717809677124,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)c1c[nH]c(=S)[n-]c1=O",
        "std_free_energy": -4.20076322555542,
        "relative_population": 0.4667943237016714
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCOC(=O)c1c[n-]c(=S)[nH]c1=O",
        "std_free_energy": -4.333781719207764,
        "relative_population": 0.5332056762983285
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]