[
  {
    "molid": "mol16618",
    "smiles": "COCCOCCNC(C)c1cc2cc(S(N)(=O)=O)sc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCOCCN[C@@H](C)c1cc2cc(S(N)(=O)=O)sc2s1",
        "std_free_energy": -4.321865558624268,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCCOCC[NH2+][C@@H](C)c1cc2cc(S(N)(=O)=O)sc2s1",
        "std_free_energy": -6.907712936401367,
        "relative_population": 0.9838046742977695
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]