[
  {
    "molid": "mol3734",
    "smiles": "CS(=O)(=O)Nc1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1cccnc1",
        "std_free_energy": -5.58127498626709,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)[NH2+]c1cccnc1",
        "std_free_energy": 2.933171510696411,
        "relative_population": 0.34781115000554075
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc[nH+]c1",
        "std_free_energy": 2.304497003555298,
        "relative_population": 0.6521888499944593
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CS(=O)(=O)[N-]c1cccnc1",
        "std_free_energy": -4.056912422180176,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]