[
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    "molid": "mol672",
    "smiles": "CO/N=C1\\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CO/N=C1\\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1C[NH3+]",
        "std_free_energy": -9.038281440734863,
        "relative_population": 0.923462951952505
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        "id": "1_8",
        "charge": 1,
        "smiles": "CO/N=C1\\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1C[NH3+]",
        "std_free_energy": -5.6743879318237305,
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        "id": "1_10",
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        "smiles": "CO/N=C1\\C[NH+](c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN",
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        "id": "-1_1",
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        "smiles": "CO/N=C1\\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1CN",
        "std_free_energy": -2.8457260131835938,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 6.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]