[
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    "molid": "mol16281",
    "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O",
        "std_free_energy": -2.619107723236084,
        "relative_population": 0.9954004107531048
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4[nH+]nnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O",
        "std_free_energy": 6.845180034637451,
        "relative_population": 0.45911503791822933
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4n[nH+]nn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O",
        "std_free_energy": 7.328912734985352,
        "relative_population": 0.283034303926065
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nn[nH+]n4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O",
        "std_free_energy": 7.435358047485352,
        "relative_population": 0.25445469211369515
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O",
        "std_free_energy": -10.35191822052002,
        "relative_population": 0.9995744181577597
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O",
        "std_free_energy": -2.2053959369659424,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.89999961853027,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.99,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]