[
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    "molid": "mol2608",
    "smiles": "CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3nncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3nncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21",
        "std_free_energy": -6.1548357009887695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3n[nH+]cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21",
        "std_free_energy": 0.40536972880363464,
        "relative_population": 0.18603821075986476
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3[nH+]ncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21",
        "std_free_energy": 0.33245110511779785,
        "relative_population": 0.20011069941362225
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3nncn3C)n(Cc3ccnc4ccc(Cl)cc34)[nH+]c21",
        "std_free_energy": 0.47556495666503906,
        "relative_population": 0.17342701688803477
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3nncn3C)n(Cc3cc[nH+]c4ccc(Cl)cc34)nc21",
        "std_free_energy": -0.4564162492752075,
        "relative_population": 0.4404240729384782
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3[nH+][nH+]cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21",
        "std_free_energy": 7.187028884887695,
        "relative_population": 0.9586676940224135
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)Cn1c(=O)[n-]c(=O)c2c(-c3nncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21",
        "std_free_energy": -0.830315351486206,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Manchester"
      },
      {
        "pka_value": 3.06,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]