[
  {
    "molid": "mol15373",
    "smiles": "CN(C)CCCCNc1ccnc2cccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -7.482346057891846,
        "relative_population": 0.26636517648407965
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCCCNc1ccnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -8.26990032196045,
        "relative_population": 0.5854744096710416
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.895773410797119,
        "relative_population": 0.14816041384487885
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -9.200369834899902,
        "relative_population": 0.5373803726282625
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -9.050568580627441,
        "relative_population": 0.4626195076099305
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.71,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.71000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]