[
  {
    "molid": "mol34590",
    "smiles": "C1CNCCN2CCCNCCN(C1)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CNCCN2CCCNCCN(C1)CC2",
        "std_free_energy": 1.8534185886383057,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CNCC[NH+]2CCCNCCN(C1)CC2",
        "std_free_energy": -8.606207847595215,
        "relative_population": 0.6783284084238296
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1C[NH2+]CCN2CCCNCCN(C1)CC2",
        "std_free_energy": -7.860107421875,
        "relative_population": 0.3216715915761705
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.4200000762939,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]