[
  {
    "molid": "mol38335",
    "smiles": "OCCN(CCO)CCNCc1cc(CNCCN(CCO)CCO)[nH]n1",
    "microspecies": [
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "OCCN(CCO)CC[NH2+]Cc1cc(C[NH2+]CCN(CCO)CCO)[nH]n1",
        "std_free_energy": -13.119485855102539,
        "relative_population": 0.5871800718171126
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "OCCN(CCO)CC[NH2+]Cc1cc(CNCC[NH+](CCO)CCO)[nH]n1",
        "std_free_energy": -10.745088577270508,
        "relative_population": 0.054649182804367036
      },
      {
        "id": "2_16",
        "charge": 2,
        "smiles": "OCCN(CCO)CC[NH2+]Cc1cc(CNCC[NH+](CCO)CCO)n[nH]1",
        "std_free_energy": -12.57412052154541,
        "relative_population": 0.3403471770236147
      },
      {
        "id": "3_19",
        "charge": 3,
        "smiles": "OCCN(CCO)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](CCO)CCO)[nH]n1",
        "std_free_energy": -11.35263442993164,
        "relative_population": 0.9567804564142155
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.65000009536743,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]