[
  {
    "molid": "mol16584",
    "smiles": "NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1",
        "std_free_energy": -4.58466911315918,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)C1([NH+]2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1",
        "std_free_energy": -7.635639190673828,
        "relative_population": 0.3688172007730739
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)C1(N2CCCCC2)CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1",
        "std_free_energy": -8.172933578491211,
        "relative_population": 0.6311827992269262
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]