[
  {
    "molid": "mol20356",
    "smiles": "COCCN(CCOC)CCC1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCN(CCOC)CC[C@@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O",
        "std_free_energy": -5.328290939331055,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COCC[NH+](CCOC)CC[C@@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O",
        "std_free_energy": -6.938791751861572,
        "relative_population": 0.9562962513926692
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]