[
  {
    "molid": "mol38034",
    "smiles": "NCCNCc1cc(CNCCN)[nH]n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCNCc1cc(CNCCN)[nH]n1",
        "std_free_energy": 0.7015329003334045,
        "relative_population": 1.0
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCNCc1cc(C[NH2+]CCN)n[nH]1",
        "std_free_energy": -6.996435642242432,
        "relative_population": 0.22061224758555517
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCNCc1cc(CNCC[NH3+])[nH]n1",
        "std_free_energy": -7.253582000732422,
        "relative_population": 0.2853033451551512
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NCCNCc1cc(CNCC[NH3+])n[nH]1",
        "std_free_energy": -7.204460144042969,
        "relative_population": 0.27162735986896935
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "NCCNCc1cc(C[NH2+]CCN)[nH]n1",
        "std_free_energy": -6.874006271362305,
        "relative_population": 0.1951907438053964
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.32000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]