[
  {
    "molid": "mol36465",
    "smiles": "N#Cc1ccc(N2CCNCCNCCNCC2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(N2CCNCCNCCNCC2)nc1",
        "std_free_energy": -1.5466341972351074,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(N2CCNCC[NH2+]CCNCC2)nc1",
        "std_free_energy": -9.26640796661377,
        "relative_population": 0.5781062929739726
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc([NH+]2CCNCCNCCNCC2)nc1",
        "std_free_energy": -7.064990997314453,
        "relative_population": 0.06396530201630687
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "N#Cc1ccc(N2CCNCCNCC[NH2+]CC2)nc1",
        "std_free_energy": -8.749906539916992,
        "relative_population": 0.34490062185681547
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.1599998474121,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]