[
  {
    "molid": "mol34575",
    "smiles": "C1CNCCCNCCNCCCNC1",
    "microspecies": [
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C1CNCC[NH2+]CCC[NH2+]CCC[NH2+]C1",
        "std_free_energy": -13.740782737731934,
        "relative_population": 0.8664020870640211
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "C1CNCCC[NH2+]CC[NH2+]CCC[NH2+]C1",
        "std_free_energy": -11.871268272399902,
        "relative_population": 0.13359791293597884
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "C1C[NH2+]CCC[NH2+]CC[NH2+]CCC[NH2+]C1",
        "std_free_energy": -12.653898239135742,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.34999990463257,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.07999992370606,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]