[
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    "molid": "mol30174",
    "smiles": "C=CC1=C(C)/C(=C/C2=N/C(=C\\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CC1=C(C)/C(=C/C2=N/C(=C\\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O",
        "std_free_energy": -3.9547717571258545,
        "relative_population": 0.807261480096253
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O",
        "std_free_energy": -2.0376434326171875,
        "relative_population": 0.11869050493213242
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O",
        "std_free_energy": -1.5658378601074219,
        "relative_population": 0.0740480149716145
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C=CC1=C(C)/C(=C/C2=N/C(=C\\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O",
        "std_free_energy": -9.095078468322754,
        "relative_population": 0.46501808877626755
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "C=CC1=C(C)/C(=C/C2=N/C(=C\\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O",
        "std_free_energy": -9.224233627319336,
        "relative_population": 0.529128579849821
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      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "C=CC1=C(C)/C(=C/C2=N/C(=C\\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O",
        "std_free_energy": -8.890231132507324,
        "relative_population": 0.9998881952695786
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]