[
  {
    "molid": "mol16840",
    "smiles": "COCCN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1",
        "std_free_energy": -4.33935546875,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCC[NH+]1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1",
        "std_free_energy": -8.250677108764648,
        "relative_population": 0.8694086482872462
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COCCN1CCC[C@H](Cn2c(-c3ccc[nH+]c3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1",
        "std_free_energy": -5.701298236846924,
        "relative_population": 0.06792705399444153
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]