[
  {
    "molid": "mol38333",
    "smiles": "NCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCN)CCNCC3)cc2)CCNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCN)CCNCC3)cc2)CCNCC1",
        "std_free_energy": 2.385436773300171,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCN1CCNCCN(Cc2ccc(C[NH+]3CCNCCN(CCN)CCNCC3)cc2)CCNCC1",
        "std_free_energy": -6.128909587860107,
        "relative_population": 0.18680211163893296
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCN)CC[NH2+]CC3)cc2)CCNCC1",
        "std_free_energy": -6.526883125305176,
        "relative_population": 0.2781118490402386
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCCN1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCN)CCNCC3)cc2)CCNCC1",
        "std_free_energy": -6.6282477378845215,
        "relative_population": 0.3077808427017167
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CC[NH3+])CCNCC3)cc2)CCNCC1",
        "std_free_energy": -6.325153350830078,
        "relative_population": 0.2273051966191117
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.73999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]