[
  {
    "molid": "mol8263",
    "smiles": "CS(=O)(=O)c1nc2nc(N)ncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)c1nc2nc(N)ncc2[nH]1",
        "std_free_energy": -5.413617134094238,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1nc2nc([NH3+])ncc2[nH]1",
        "std_free_energy": 4.148886203765869,
        "relative_population": 0.17699054383464727
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1nc2[nH+]c(N)ncc2[nH]1",
        "std_free_energy": 3.752760410308838,
        "relative_population": 0.263017902430935
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1nc2nc(N)[nH+]cc2[nH]1",
        "std_free_energy": 3.4514853954315186,
        "relative_population": 0.35548999835251116
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1[nH]c2cnc(N)nc2[nH+]1",
        "std_free_energy": 4.004406929016113,
        "relative_population": 0.20450155538190662
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CS(=O)(=O)c1nc2nc(N)ncc2[n-]1",
        "std_free_energy": -5.540367126464844,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.66,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]