[
  {
    "molid": "mol28412",
    "smiles": "N=C(N)NNS(=O)(=O)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)NNS(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": -5.328730583190918,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=[NH2+])NNS(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": -7.297135829925537,
        "relative_population": 0.9792535461651481
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "N=C(N)N[NH2+]S(=O)(=O)c1ccc([NH3+])cc1",
        "std_free_energy": 9.935184478759766,
        "relative_population": 0.07008203971972748
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NC(=[NH2+])NNS(=O)(=O)c1ccc([NH3+])cc1",
        "std_free_energy": 7.381443977355957,
        "relative_population": 0.9009115221709068
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]