[
  {
    "molid": "mol15369",
    "smiles": "Cc1c([N+](=O)[O-])ccc2c(NCCCN(C)C)ccnc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c([N+](=O)[O-])ccc2c(NCCC[NH+](C)C)ccnc12",
        "std_free_energy": -8.020888328552246,
        "relative_population": 0.5318116901316612
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c([N+](=O)[O-])ccc2c([NH2+]CCCN(C)C)ccnc12",
        "std_free_energy": -7.275969982147217,
        "relative_population": 0.25248986627809994
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c([N+](=O)[O-])ccc2c(NCCCN(C)C)cc[nH+]c12",
        "std_free_energy": -7.118480205535889,
        "relative_population": 0.21569844359023893
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c([N+](=O)[O-])ccc2c([NH2+]CCC[NH+](C)C)ccnc12",
        "std_free_energy": -7.14948034286499,
        "relative_population": 0.13028958118877057
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1c([N+](=O)[O-])ccc2c(NCCC[NH+](C)C)cc[nH+]c12",
        "std_free_energy": -9.047881126403809,
        "relative_population": 0.869710418806311
      }
    ],
    "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"
      }
    ]
  }
]