[
  {
    "molid": "mol17557",
    "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(Cl)c3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(Cl)c3[nH+]c12",
        "std_free_energy": -7.136096954345703,
        "relative_population": 0.14760872166605365
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Cl)c3nc12",
        "std_free_energy": -8.466399192810059,
        "relative_population": 0.5582836903116418
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(Cl)c3nc12",
        "std_free_energy": -7.825477600097656,
        "relative_population": 0.2941075880223047
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(Cl)c3nc12",
        "std_free_energy": -7.507774353027344,
        "relative_population": 0.17848275855521148
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Cl)c3[nH+]c12",
        "std_free_energy": -9.034435272216797,
        "relative_population": 0.8215172414446534
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.87,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]