[
  {
    "molid": "mol28600",
    "smiles": "Nc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1",
        "std_free_energy": -5.933507919311523,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)NC(=O)c2ccc([NH3+])cc2)cc1",
        "std_free_energy": 3.4570069313049316,
        "relative_population": 0.5908717567996516
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(C(=O)NS(=O)(=O)c2ccc([NH3+])cc2)cc1",
        "std_free_energy": 3.8600518703460693,
        "relative_population": 0.39486899878486653
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(C(=O)NS(=O)(=O)c2ccc([NH3+])cc2)cc1",
        "std_free_energy": 12.841813087463379,
        "relative_population": 0.9852443365013785
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1",
        "std_free_energy": -10.235944747924805,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.48,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.43,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]