[
  {
    "molid": "mol38088",
    "smiles": "C(CNCCc1nnn[nH]1)NCCNCCc1nnn[nH]1",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C(C[NH2+]CCNCCc1nnn[nH]1)NCCc1nnn[nH]1",
        "std_free_energy": -5.625605583190918,
        "relative_population": 0.7365353112396702
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C(CNCCc1nnn[nH]1)NCC[NH2+]CCc1nnn[nH]1",
        "std_free_energy": -4.593159198760986,
        "relative_population": 0.2623057465595009
      },
      {
        "id": "2_12",
        "charge": 2,
        "smiles": "C(C[NH2+]CC[NH2+]CCc1nnn[nH]1)NCCc1nnn[nH]1",
        "std_free_energy": -0.393992155790329,
        "relative_population": 0.4583538748006267
      },
      {
        "id": "2_14",
        "charge": 2,
        "smiles": "C(C[NH2+]CCc1nnn[nH]1)NCC[NH2+]CCc1nnn[nH]1",
        "std_free_energy": -0.5600905418395996,
        "relative_population": 0.5411734969634505
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]