[
  {
    "molid": "mol16106",
    "smiles": "Cc1ccc(Cn2c([C@@H]3CNCCS3)nc3ccccc32)cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(Cn2c([C@@H]3CNCCS3)nc3ccccc32)cc1C",
        "std_free_energy": -3.7403392791748047,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(Cn2c([C@@H]3CNCCS3)[nH+]c3ccccc32)cc1C",
        "std_free_energy": -5.310055255889893,
        "relative_population": 0.1346170229126738
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(Cn2c([C@@H]3C[NH2+]CCS3)nc3ccccc32)cc1C",
        "std_free_energy": -7.170793533325195,
        "relative_population": 0.8653829770873261
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]