[
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    "molid": "mol35475",
    "smiles": "Cc1cc2c(O)c(c1)CNCc1cccc(n1)CNCc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2c([O-])c(c1)CNCc1cccc(n1)C[NH2+]Cc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2",
        "std_free_energy": -3.200760841369629,
        "relative_population": 0.47807760168421354
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cc2c([O-])c(c1)C[NH2+]Cc1cccc(n1)CNCc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2",
        "std_free_energy": -2.775158166885376,
        "relative_population": 0.31236438014742507
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      {
        "id": "0_10",
        "charge": 0,
        "smiles": "Cc1cc2c(O)c(c1)CNCc1cccc(n1)CNCc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2",
        "std_free_energy": -2.224522590637207,
        "relative_population": 0.1801040636457515
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc2c([O-])c(c1)CNCc1cccc(n1)CNCc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2",
        "std_free_energy": 5.897640228271484,
        "relative_population": 0.9927941175918086
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.1000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]