[
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    "molid": "mol32226",
    "smiles": "Cc1cc(OC(F)F)nc(C)c1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(OC(F)F)nc(C)c1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O",
        "std_free_energy": -6.8340606689453125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(OC(F)F)[nH+]c(C)c1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O",
        "std_free_energy": 3.3444581031799316,
        "relative_population": 0.24041076760395452
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(OC(F)F)nc(C)c1Nc1[nH+]c(Cl)cn([C@H](C)C2CC2)c1=O",
        "std_free_energy": 3.2833428382873535,
        "relative_population": 0.2555617994508829
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(OC(F)F)nc(C)c1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=[OH+]",
        "std_free_energy": 4.888779640197754,
        "relative_population": 0.05131727576337987
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(OC(F)F)nc(C)c1[NH2+]c1nc(Cl)cn([C@H](C)C2CC2)c1=O",
        "std_free_energy": 2.711555004119873,
        "relative_population": 0.4527101571817827
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]