[
  {
    "molid": "mol26226",
    "smiles": "C[n+]1c(S)cnc2ccccc21",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1c([S-])c[nH+]c2ccccc21",
        "std_free_energy": 10.608443260192871,
        "relative_population": 0.5502120736650489
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[n+]1c(S)cnc2ccccc21",
        "std_free_energy": 10.80997085571289,
        "relative_population": 0.4497879263349511
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[n+]1c(S)c[nH+]c2ccccc21",
        "std_free_energy": 20.39423179626465,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.01,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]