[
  {
    "molid": "mol17993",
    "smiles": "CN(C)CCNC(=O)c1cccc2cccnc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2cccnc12",
        "std_free_energy": -8.539220809936523,
        "relative_population": 0.9395998762283723
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2ccc[nH+]c12",
        "std_free_energy": -5.794757843017578,
        "relative_population": 0.06040012377162776
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2ccc[nH+]c12",
        "std_free_energy": -1.7307100296020508,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.07,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]