[
  {
    "molid": "mol37076",
    "smiles": "CCCCc1ccc(N(CCC2CN(C)CCO2)C2CCCCC2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCc1ccc(N(CC[C@H]2C[NH+](C)CCO2)C2CCCCC2)cc1",
        "std_free_energy": -6.334496021270752,
        "relative_population": 0.9040184187844988
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCc1ccc([NH+](CC[C@H]2CN(C)CCO2)C2CCCCC2)cc1",
        "std_free_energy": -4.091802597045898,
        "relative_population": 0.09598158121550121
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCCc1ccc([NH+](CC[C@H]2C[NH+](C)CCO2)C2CCCCC2)cc1",
        "std_free_energy": -0.4352971017360687,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.78999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]