[
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    "molid": "mol34647",
    "smiles": "c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc(nc3c2n1)CNCCOCCNC4",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc([nH+]c3c2n1)CNCCOCCNC4",
        "std_free_energy": -5.719419956207275,
        "relative_population": 0.1489787598658977
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc(nc3c2n1)C[NH2+]CCOCCNC4",
        "std_free_energy": -7.462053298950195,
        "relative_population": 0.8510212401341023
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "c1cc2ccc3ccc4nc3c2nc1CNCCOCC[NH2+]Cc1ccc2ccc3ccc(nc3c2n1)CNCCOCC[NH2+]C4",
        "std_free_energy": -9.882749557495117,
        "relative_population": 0.6031872607298133
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "c1cc2ccc3ccc4nc3c2nc1CNCCOCC[NH2+]Cc1ccc2ccc3ccc(nc3c2n1)C[NH2+]CCOCCNC4",
        "std_free_energy": -8.969649314880371,
        "relative_population": 0.24204591858501712
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc(nc3c2n1)C[NH2+]CCOCC[NH2+]C4",
        "std_free_energy": -8.437808990478516,
        "relative_population": 0.14220748170927844
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.61999988555908,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]