[
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    "molid": "mol16054",
    "smiles": "CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",
        "std_free_energy": -3.0810904502868652,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",
        "std_free_energy": -8.706717491149902,
        "relative_population": 0.7600047731385124
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC#CCn1c([NH+]2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",
        "std_free_energy": -6.81112003326416,
        "relative_population": 0.11417441733783362
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC#CCn1c([NH+]2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",
        "std_free_energy": 0.27375397086143494,
        "relative_population": 0.2136497945173355
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)[nH+]1)c(=O)n2C",
        "std_free_energy": 0.02576802670955658,
        "relative_population": 0.27377980296107707
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "CC#CCn1c(N2CCC[C@@H]([NH3+])C2)[nH+]c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",
        "std_free_energy": 0.7637421488761902,
        "relative_population": 0.13088905059267503
      },
      {
        "id": "2_10",
        "charge": 2,
        "smiles": "CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3[nH+]1)c(=O)n2C",
        "std_free_energy": -0.15603066980838776,
        "relative_population": 0.3283640301534806
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]