[
  {
    "molid": "mol38452",
    "smiles": "N=C(N)NCCN(CCNC(=N)N)CCNC(=N)N",
    "microspecies": [
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "NC(=[NH2+])NCCN(CCNC(N)=[NH2+])CCNC(N)=[NH2+]",
        "std_free_energy": -15.268793106079102,
        "relative_population": 0.926588437714509
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "N=C(N)NCC[NH+](CCNC(N)=[NH2+])CCNC(N)=[NH2+]",
        "std_free_energy": -12.733365058898926,
        "relative_population": 0.07341156228549102
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "NC(=[NH2+])NCC[NH+](CCNC(N)=[NH2+])CCNC(N)=[NH2+]",
        "std_free_energy": -13.924455642700195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.48000001907349,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]