[
  {
    "molid": "mol16839",
    "smiles": "COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1",
        "std_free_energy": -3.0306882858276367,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(-n2cc3nc(-c4ccc[nH+]c4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1",
        "std_free_energy": -6.068464756011963,
        "relative_population": 0.05040987197480649
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCC[NH+](C(C)C)C4)c(=O)c3n2)c1",
        "std_free_energy": -8.953624725341797,
        "relative_population": 0.902660936898589
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]