[
  {
    "molid": "mol14414",
    "smiles": "CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1",
        "std_free_energy": -6.631470203399658,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc([N-]S(=O)(=O)c2ccc(N)cc2)c1",
        "std_free_energy": 0.7839249968528748,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.6999998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]