[
  {
    "molid": "mol38324",
    "smiles": "CN(C)CCNCc1cc(CNCCN(C)C)[nH]n1",
    "microspecies": [
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "C[NH+](C)CCNCc1cc(C[NH2+]CC[NH+](C)C)[nH]n1",
        "std_free_energy": -12.719525337219238,
        "relative_population": 0.10646240982390749
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      {
        "id": "3_3",
        "charge": 3,
        "smiles": "CN(C)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](C)C)n[nH]1",
        "std_free_energy": -14.108903884887695,
        "relative_population": 0.42716506649357433
      },
      {
        "id": "3_4",
        "charge": 3,
        "smiles": "CN(C)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](C)C)[nH]n1",
        "std_free_energy": -14.007290840148926,
        "relative_population": 0.38589197252641366
      },
      {
        "id": "3_7",
        "charge": 3,
        "smiles": "C[NH+](C)CCNCc1cc(C[NH2+]CC[NH+](C)C)n[nH]1",
        "std_free_energy": -12.439210891723633,
        "relative_population": 0.080437261309535
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      {
        "id": "4_5",
        "charge": 4,
        "smiles": "C[NH+](C)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](C)C)[nH]n1",
        "std_free_energy": -9.534582138061523,
        "relative_population": 0.9997981682123017
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.75,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]