[
  {
    "molid": "mol35522",
    "smiles": "Nc1ccc(N2CCNCCNCCNCC2)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(N2CCNCCNCCNCC2)c([N+](=O)[O-])c1",
        "std_free_energy": -2.7682888507843018,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(N2CCNCCNCC[NH2+]CC2)c([N+](=O)[O-])c1",
        "std_free_energy": -8.896829605102539,
        "relative_population": 0.36593724022237145
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(N2CCNCC[NH2+]CCNCC2)c([N+](=O)[O-])c1",
        "std_free_energy": -9.39767074584961,
        "relative_population": 0.6038362093836555
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4200000762939,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]