[
  {
    "molid": "mol38451",
    "smiles": "N=C(N)NCCCN(CCCNC(=N)N)CCCNC(=N)N",
    "microspecies": [
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "NC(=[NH2+])NCCCN(CCCNC(N)=[NH2+])CCCNC(N)=[NH2+]",
        "std_free_energy": -14.305551528930664,
        "relative_population": 0.754837871228834
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "N=C(N)NCCC[NH+](CCCNC(N)=[NH2+])CCCNC(N)=[NH2+]",
        "std_free_energy": -13.180968284606934,
        "relative_population": 0.24516212877116608
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "NC(=[NH2+])NCCC[NH+](CCCNC(N)=[NH2+])CCCNC(N)=[NH2+]",
        "std_free_energy": -15.091958045959473,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8600001335144,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]