[
  {
    "molid": "mol38326",
    "smiles": "COCCCNCc1cc(CNCCCOC)[nH]n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCCCNCc1cc(C[NH2+]CCCOC)n[nH]1",
        "std_free_energy": -8.10599136352539,
        "relative_population": 0.5196598336521583
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COCCCNCc1cc(C[NH2+]CCCOC)[nH]n1",
        "std_free_energy": -7.981154441833496,
        "relative_population": 0.4586729871116019
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COCCC[NH2+]Cc1cc(C[NH2+]CCCOC)[nH]n1",
        "std_free_energy": -11.731833457946777,
        "relative_population": 0.9998353257088861
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8899998664856,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]