[
  {
    "molid": "mol17168",
    "smiles": "CNCc1cn(S(=O)(=O)c2cc(C)ccn2)c(-c2cccnc2F)c1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNCc1cn(S(=O)(=O)c2cc(C)ccn2)c(-c2cccnc2F)c1F",
        "std_free_energy": -4.056094169616699,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]Cc1cn(S(=O)(=O)c2cc(C)ccn2)c(-c2cccnc2F)c1F",
        "std_free_energy": -8.119373321533203,
        "relative_population": 0.9332981659517455
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]