[
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    "molid": "mol352",
    "smiles": "CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1",
        "std_free_energy": -6.128314971923828,
        "relative_population": 0.08636392375326803
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1",
        "std_free_energy": -8.429669380187988,
        "relative_population": 0.8625770236701767
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1",
        "std_free_energy": -3.3165338039398193,
        "relative_population": 0.052104909797562694
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H]1C[NH+](c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1",
        "std_free_energy": -3.372581720352173,
        "relative_population": 0.05510867245981794
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1",
        "std_free_energy": -6.119792938232422,
        "relative_population": 0.8596439712123108
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]