[
  {
    "molid": "mol15216",
    "smiles": "Cc1ccnc(NS(=O)(=O)c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccnc(NS(=O)(=O)c2ccccc2)n1",
        "std_free_energy": -7.015311241149902,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccnc(NS(=O)(=O)c2ccccc2)[nH+]1",
        "std_free_energy": 8.119279861450195,
        "relative_population": 0.31834960940398677
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccnc([NH2+]S(=O)(=O)c2ccccc2)n1",
        "std_free_energy": 8.59142017364502,
        "relative_population": 0.19854382712706958
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc[nH+]c(NS(=O)(=O)c2ccccc2)n1",
        "std_free_energy": 7.702192783355713,
        "relative_population": 0.4831065634689436
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.58999997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]