[
  {
    "molid": "mol17547",
    "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cc(-c4ccccc4)ccc3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cc(-c4ccccc4)ccc3nc12",
        "std_free_energy": -8.093778610229492,
        "relative_population": 0.36185193729059517
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c([NH3+])c3cc(-c4ccccc4)ccc3nc12",
        "std_free_energy": -8.149773597717285,
        "relative_population": 0.3826918524817493
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cc(-c4ccccc4)ccc3[nH+]c12",
        "std_free_energy": -7.745594501495361,
        "relative_population": 0.2554562102276554
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cc(-c4ccccc4)ccc3[nH+]c12",
        "std_free_energy": -10.184924125671387,
        "relative_population": 0.6924531359247748
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cc(-c4ccccc4)ccc3nc12",
        "std_free_energy": -9.373311042785645,
        "relative_population": 0.30754686407520515
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.27,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]