[
  {
    "molid": "mol24675",
    "smiles": "C[C@@H]1CN(CCCN(C)C)[C@@H](C)CN1CCCN(C)C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1CN(CCCN(C)C)[C@@H](C)CN1CCC[NH+](C)C",
        "std_free_energy": -7.530696392059326,
        "relative_population": 0.6763866670584935
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        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H]1C[NH+](CCCN(C)C)[C@@H](C)CN1CCCN(C)C",
        "std_free_energy": -6.79348087310791,
        "relative_population": 0.3236133329415066
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        "id": "2_2",
        "charge": 2,
        "smiles": "C[C@@H]1C[NH+](CCCN(C)C)[C@@H](C)CN1CCC[NH+](C)C",
        "std_free_energy": -11.707188606262207,
        "relative_population": 0.14948770398157896
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "C[C@@H]1CN(CCC[NH+](C)C)[C@@H](C)CN1CCC[NH+](C)C",
        "std_free_energy": -13.435320854187012,
        "relative_population": 0.8416349673336095
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      {
        "id": "3_2",
        "charge": 3,
        "smiles": "C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)CN1CCC[NH+](C)C",
        "std_free_energy": -14.937232971191406,
        "relative_population": 0.9994417515656342
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      {
        "id": "4_1",
        "charge": 4,
        "smiles": "C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)C[NH+]1CCC[NH+](C)C",
        "std_free_energy": -10.910354614257812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.43,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.57000017166138,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.32,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]