[
  {
    "molid": "mol28429",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1",
        "std_free_energy": -5.4063215255737305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1",
        "std_free_energy": 5.205611705780029,
        "relative_population": 0.3857788035053844
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2n[nH+]c[nH]2)cc1",
        "std_free_energy": 5.980393886566162,
        "relative_population": 0.17776847057587386
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2nnc[nH]2)cc1",
        "std_free_energy": 5.932348728179932,
        "relative_population": 0.18651788542664918
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2[nH]cn[nH+]2)cc1",
        "std_free_energy": 5.639675617218018,
        "relative_population": 0.24993484049209247
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2nnc[n-]2)cc1",
        "std_free_energy": -3.6548964977264404,
        "relative_population": 0.0786749858091533
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2nnc[nH]2)cc1",
        "std_free_energy": -6.115384101867676,
        "relative_population": 0.9213250141908467
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]