[
  {
    "molid": "mol20391",
    "smiles": "CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1",
        "std_free_energy": -6.053666114807129,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1",
        "std_free_energy": 3.1157386302948,
        "relative_population": 0.12211749569299954
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCc1[nH+]c(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1",
        "std_free_energy": 1.8433480262756348,
        "relative_population": 0.435883176980094
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1",
        "std_free_energy": 2.988455057144165,
        "relative_population": 0.13869360698588676
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1",
        "std_free_energy": 2.2059810161590576,
        "relative_population": 0.3033057203410198
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1",
        "std_free_energy": -9.087798118591309,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]