[
  {
    "molid": "mol15328",
    "smiles": "Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12",
        "std_free_energy": -8.304316520690918,
        "relative_population": 0.5661130367115331
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3nc12",
        "std_free_energy": -7.608501434326172,
        "relative_population": 0.2823023566908264
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3[nH+]c12",
        "std_free_energy": -6.986666679382324,
        "relative_population": 0.15158460659764045
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12",
        "std_free_energy": -8.019936561584473,
        "relative_population": 0.5845174958511523
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12",
        "std_free_energy": -7.678521156311035,
        "relative_population": 0.41545375489617764
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.29,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.28999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]