[
  {
    "molid": "mol2863",
    "smiles": "COc1ccc(SC)c2c1C[C@@H]1[C@@H](C2)OCCN1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(SC)c2c1C[C@@H]1[C@@H](C2)OCCN1C",
        "std_free_energy": -5.10565710067749,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(SC)c2c1C[C@@H]1[C@@H](C2)OCC[NH+]1C",
        "std_free_energy": -6.327785968780518,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]