[
  {
    "molid": "mol20751",
    "smiles": "CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc3ccccc23)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc3ccccc23)CC1",
        "std_free_energy": -3.5892839431762695,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1CC[NH+](CC[C@H]2CCCN2S(=O)(=O)c2cccc3ccccc23)CC1",
        "std_free_energy": -8.40829849243164,
        "relative_population": 0.989759692335674
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]