[
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    "molid": "mol38033",
    "smiles": "C1CNCCN(Cc2n[nH]c(CN3CCNCCNCC3)n2)CCN1",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "C1CNCCN(Cc2n[nH]c(CN3CCNCCNCC3)n2)CCN1",
        "std_free_energy": 2.0524027347564697,
        "relative_population": 1.0
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        "smiles": "C1CNCCN(Cc2n[nH]c(CN3CCNCC[NH2+]CC3)n2)CCN1",
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        "id": "1_3",
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        "smiles": "C1CNCCN(Cc2n[nH]c(C[NH+]3CCNCCNCC3)n2)CCN1",
        "std_free_energy": -6.958189010620117,
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        "smiles": "C1CNCCN(Cc2nc(C[NH+]3CCNCCNCC3)n[nH]2)CCN1",
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        "id": "1_6",
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        "smiles": "C1CNCCN(Cc2nc(CN3CCNCC[NH2+]CC3)n[nH]2)CCN1",
        "std_free_energy": -8.155606269836426,
        "relative_population": 0.4349565753975512
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]