[
  {
    "molid": "mol34251",
    "smiles": "CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccncc4c3cc12",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3[nH]c4ccncc4c3cc12",
        "std_free_energy": -10.796100616455078,
        "relative_population": 0.4597928095644384
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCNc1nccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12",
        "std_free_energy": -10.411542892456055,
        "relative_population": 0.3130047136548491
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4ccncc4c3cc12",
        "std_free_energy": -9.901263236999512,
        "relative_population": 0.18790539058088657
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12",
        "std_free_energy": -9.812372207641602,
        "relative_population": 0.19858561915380898
      },
      {
        "id": "3_4",
        "charge": 3,
        "smiles": "CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12",
        "std_free_energy": -11.207243919372559,
        "relative_population": 0.8011851345287639
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]