[
  {
    "molid": "mol13987",
    "smiles": "O=S1(=O)N=CNc2nc[nH]c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S1(=O)N=CNc2nc[nH]c21",
        "std_free_energy": -4.265190124511719,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S1(=O)N=CNc2nc[n-]c21",
        "std_free_energy": -5.614469528198242,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S1(=O)N=C[N-]c2nc[n-]c21",
        "std_free_energy": 3.0728464126586914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.5900002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.59000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]