[
  {
    "molid": "mol29629",
    "smiles": "CN1CCc2nc3c(c(N)c2C1)CCCN3C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCc2nc3c(c(N)c2C1)CCCN3C",
        "std_free_energy": -2.9759597778320312,
        "relative_population": 1.0
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        "smiles": "CN1CCc2nc3c(c([NH3+])c2C1)CCCN3C",
        "std_free_energy": -8.064796447753906,
        "relative_population": 0.2191334683585035
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        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CCc2[nH+]c3c(c(N)c2C1)CCCN3C",
        "std_free_energy": -8.348750114440918,
        "relative_population": 0.29109062809187425
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        "id": "1_3",
        "charge": 1,
        "smiles": "CN1CCCc2c1nc1c(c2N)C[NH+](C)CC1",
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN1CCc2nc3c(c(N)c2C1)CCC[NH+]3C",
        "std_free_energy": -8.20367431640625,
        "relative_population": 0.25178079740216713
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN1CCCc2c1nc1c(c2[NH3+])C[NH+](C)CC1",
        "std_free_energy": -8.583219528198242,
        "relative_population": 0.2119970072367166
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+]1CCc2nc3c(c(N)c2C1)CCC[NH+]3C",
        "std_free_energy": -9.053499221801758,
        "relative_population": 0.33928886421347554
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CN1CCCc2c1[nH+]c1c(c2N)C[NH+](C)CC1",
        "std_free_energy": -9.326480865478516,
        "relative_population": 0.4457835387345553
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.54,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]