[
  {
    "molid": "mol34581",
    "smiles": "C1CNCCCN[C@@H]2CCCC[C@H]2NCCCNCCCNCCNC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CNCCCN[C@@H]2CCCC[C@H]2NCCCNCCCNCCNC1",
        "std_free_energy": 2.963085174560547,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CNCCCN[C@@H]2CCCC[C@H]2NCCCNCCC[NH2+]CCNC1",
        "std_free_energy": -6.9801130294799805,
        "relative_population": 0.5257753095370701
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1CNCCCN[C@@H]2CCCC[C@H]2[NH2+]CCCNCCCNCCNC1",
        "std_free_energy": -5.912820816040039,
        "relative_population": 0.18083440804864204
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C1CNCCCN[C@@H]2CCCC[C@H]2NCCC[NH2+]CCCNCCNC1",
        "std_free_energy": -6.396742820739746,
        "relative_population": 0.29339028241428783
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.4899997711182,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]