[
  {
    "molid": "mol19924",
    "smiles": "CN(C)CCCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -8.523338317871094,
        "relative_population": 0.6149821105980678
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCCCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.681337833404541,
        "relative_population": 0.09747468414152756
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCCCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -7.763118267059326,
        "relative_population": 0.2875432052604045
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCCCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -12.505844116210938,
        "relative_population": 0.9231385575244418
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCCCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -10.020069122314453,
        "relative_population": 0.07686144196076175
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]