[
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    "molid": "mol32227",
    "smiles": "Cc1cc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)nc1OC(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)nc1OC(F)F",
        "std_free_energy": -7.137432098388672,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(Nc2[nH+]c(Cl)cn([C@H](C)C3CC3)c2=O)c(C)nc1OC(F)F",
        "std_free_energy": 4.072021961212158,
        "relative_population": 0.24912891648795066
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)[nH+]c1OC(F)F",
        "std_free_energy": 3.8499326705932617,
        "relative_population": 0.311083010079628
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc([NH2+]c2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)nc1OC(F)F",
        "std_free_energy": 3.6603639125823975,
        "relative_population": 0.3760148164307158
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=[OH+])c(C)nc1OC(F)F",
        "std_free_energy": 5.434658527374268,
        "relative_population": 0.06377325700170557
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]