[
  {
    "molid": "mol28470",
    "smiles": "Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)[nH]1",
        "std_free_energy": -5.577580451965332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1n[nH+]c(NS(=O)(=O)c2ccc(N)cc2)[nH]1",
        "std_free_energy": 4.794572830200195,
        "relative_population": 0.20197030035105648
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nnc(NS(=O)(=O)c2ccc([NH3+])cc2)[nH]1",
        "std_free_energy": 4.612412452697754,
        "relative_population": 0.24232529945336115
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH]c(NS(=O)(=O)c2ccc(N)cc2)n[nH+]1",
        "std_free_energy": 4.838716506958008,
        "relative_population": 0.19324851089875425
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nnc([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH]1",
        "std_free_energy": 4.2097907066345215,
        "relative_population": 0.36245588929682815
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)[nH]1",
        "std_free_energy": -6.648092746734619,
        "relative_population": 0.9856014935331843
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]