[
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    "molid": "mol16470",
    "smiles": "COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -2.9147517681121826,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCN(c4ccccn4)CC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -7.544030666351318,
        "relative_population": 0.1839003265099076
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        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CC[NH+](c4ccccn4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -6.937635898590088,
        "relative_population": 0.10028329585991735
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        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -8.32510757446289,
        "relative_population": 0.4016057215628865
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2nc([NH+]3CCN(c4ccccn4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -6.905345916748047,
        "relative_population": 0.09709687170040658
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCN(c4ccccn4)CC3)[nH+]c(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -6.429055213928223,
        "relative_population": 0.06030520718576356
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      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cc2[nH+]c(N3CCN(c4ccccn4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -6.5722198486328125,
        "relative_population": 0.06958737027899105
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCN(c4cccc[nH+]4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -6.798084259033203,
        "relative_population": 0.08722120690212733
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]