[
  {
    "molid": "mol4245",
    "smiles": "Cc1nonc1NS(=O)(=O)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nonc1NS(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": -3.9659688472747803,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]onc1NS(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": 6.0366010665893555,
        "relative_population": 0.18942986442972648
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nonc1NS(=O)(=O)c1ccc([NH3+])cc1",
        "std_free_energy": 5.627931118011475,
        "relative_population": 0.2850568961741969
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nonc1[NH2+]S(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": 5.500531196594238,
        "relative_population": 0.3237879147845129
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1no[nH+]c1NS(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": 5.973712921142578,
        "relative_population": 0.20172532461156387
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nonc1[N-]S(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": -9.763057708740234,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]