[
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    "molid": "mol16485",
    "smiles": "CN1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc4c(cc3n2)OCO4)CC1",
    "microspecies": [
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        "charge": 2,
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        "id": "2_11",
        "charge": 2,
        "smiles": "CN1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3cc4c(cc3n2)OCO4)CC1",
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        "charge": 2,
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        "charge": 2,
        "smiles": "C[NH+]1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1",
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        "id": "2_15",
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        "smiles": "C[NH+]1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3cc4c(cc3n2)OCO4)CC1",
        "std_free_energy": -7.576423168182373,
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        "id": "3_4",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3cc4c(cc3n2)OCO4)CC1",
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        "id": "3_8",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1",
        "std_free_energy": -7.905712127685547,
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      {
        "id": "3_19",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc3cc4c(cc3c(NC3CC[NH+](Cc5ccccc5)CC3)[nH+]2)OCO4)CC1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.58,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]