[
  {
    "molid": "mol20364",
    "smiles": "CC(C)CNCCC1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CNCC[C@@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O",
        "std_free_energy": -3.860699415206909,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)CNCC[C@@H]1C[NH2+]c2cc(S(N)(=O)=O)sc2S1(=O)=O",
        "std_free_energy": -5.74679708480835,
        "relative_population": 0.06637791538213085
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)C[NH2+]CC[C@@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O",
        "std_free_energy": -8.367096900939941,
        "relative_population": 0.9120220957927226
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]