[
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    "molid": "mol38273",
    "smiles": "c1cc2nc(c1)-c1cccc(n1)-c1cccc(n1)CNCCNCc1cccc(n1)-c1cccc(n1)-c1cccc(n1)CNCCNC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cc2nc(c1)-c1cccc(n1)-c1cccc(n1)CNCCNCc1cccc(n1)-c1cccc(n1)-c1cccc(n1)CNCCNC2",
        "std_free_energy": -1.641237497329712,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cc2nc(c1)-c1cccc(n1)-c1cccc(n1)CNCCNCc1cccc([nH+]1)-c1cccc(n1)-c1cccc(n1)CNCCNC2",
        "std_free_energy": -5.97458553314209,
        "relative_population": 0.10990175208121214
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cc2nc(c1)-c1cccc(n1)-c1cccc(n1)CNCC[NH2+]Cc1cccc(n1)-c1cccc(n1)-c1cccc(n1)CNCCNC2",
        "std_free_energy": -7.966526985168457,
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      {
        "id": "1_3",
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        "smiles": "c1cc2nc(c1)-c1cccc(n1)-c1cccc(n1)CNCCNCc1cccc(n1)-c1cccc([nH+]1)-c1cccc(n1)CNCCNC2",
        "std_free_energy": -5.712292671203613,
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      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.69000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]