[
  {
    "molid": "mol35713",
    "smiles": "Nc1nc(-c2ccncc2)cs1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]c(-c2ccncc2)cs1",
        "std_free_energy": -1.6870237588882446,
        "relative_population": 0.2134976954296107
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1nc(-c2ccncc2)cs1",
        "std_free_energy": -1.9735370874404907,
        "relative_population": 0.28433108941149904
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(-c2cc[nH+]cc2)cs1",
        "std_free_energy": -2.5423388481140137,
        "relative_population": 0.5021712151588903
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1nc(-c2cc[nH+]cc2)cs1",
        "std_free_energy": 6.460914134979248,
        "relative_population": 0.7167314877213816
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]c1[nH+]c(-c2ccncc2)cs1",
        "std_free_energy": 7.8543314933776855,
        "relative_population": 0.17791108765639935
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Nc1[nH+]c(-c2cc[nH+]cc2)cs1",
        "std_free_energy": 8.378256797790527,
        "relative_population": 0.10535742462221913
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.53999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]