[
  {
    "molid": "mol13884",
    "smiles": "CN(C)S(=O)(=O)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)S(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": -7.484002590179443,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)S(=O)(=O)c1ccc([NH3+])cc1",
        "std_free_energy": 4.58076810836792,
        "relative_population": 0.46690778686310747
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)S(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": 4.448205471038818,
        "relative_population": 0.5330922131368926
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.52999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]