[
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    "molid": "mol16489",
    "smiles": "CN1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1",
        "std_free_energy": -8.209563255310059,
        "relative_population": 0.13876408246601254
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        "id": "2_7",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3n2)CC1",
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        "id": "2_11",
        "charge": 2,
        "smiles": "CN1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccccc3n2)CC1",
        "std_free_energy": -8.356877326965332,
        "relative_population": 0.16078841600533558
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        "id": "2_12",
        "charge": 2,
        "smiles": "CN1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1",
        "std_free_energy": -8.046602249145508,
        "relative_population": 0.1178973389113618
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      {
        "id": "2_14",
        "charge": 2,
        "smiles": "CN1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3n2)CC1",
        "std_free_energy": -8.032698631286621,
        "relative_population": 0.1162694821372284
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      {
        "id": "2_15",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1",
        "std_free_energy": -7.22971248626709,
        "relative_population": 0.052087472754871945
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      {
        "id": "3_14",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccccc3n2)CC1",
        "std_free_energy": -9.46098804473877,
        "relative_population": 0.7721395059940354
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      {
        "id": "3_17",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1",
        "std_free_energy": -8.116281509399414,
        "relative_population": 0.20123204714890322
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.53,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]