[
  {
    "molid": "mol26010",
    "smiles": "O=C(O)Cn1nnnc1-c1cccc(Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)Cn1nnnc1-c1cccc(Cl)c1",
        "std_free_energy": -1.8624787330627441,
        "relative_population": 0.99997319399695
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)Cn1nn[nH+]c1-c1cccc(Cl)c1",
        "std_free_energy": 14.044397354125977,
        "relative_population": 0.43528825705064683
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        "id": "1_4",
        "charge": 1,
        "smiles": "O=C(O)Cn1n[nH+]nc1-c1cccc(Cl)c1",
        "std_free_energy": 14.358365058898926,
        "relative_population": 0.3179966241171952
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=C(O)Cn1[nH+]nnc1-c1cccc(Cl)c1",
        "std_free_energy": 14.679266929626465,
        "relative_population": 0.23070478265272795
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=C([O-])Cn1[nH+][nH+][nH+]c1-c1cccc(Cl)c1",
        "std_free_energy": 14.706441879272461,
        "relative_population": 0.9853133657199853
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])Cn1nnnc1-c1cccc(Cl)c1",
        "std_free_energy": -12.360957145690918,
        "relative_population": 0.9999883814941465
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.13000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -3.65,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]