[
  {
    "molid": "mol20239",
    "smiles": "CN(C)CCNC(=O)c1cccc2c1ncc1ccccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c1[nH+]cc1ccccc12",
        "std_free_energy": -6.021267890930176,
        "relative_population": 0.07389011939067436
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c1ncc1ccccc12",
        "std_free_energy": -8.549681663513184,
        "relative_population": 0.9261098806093255
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c1[nH+]cc1ccccc12",
        "std_free_energy": -1.6861311197280884,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]