[
  {
    "molid": "mol21091",
    "smiles": "Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1",
        "std_free_energy": -2.4587860107421875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1",
        "std_free_energy": -6.8226823806762695,
        "relative_population": 0.0970803102152579
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](C[NH+]2CCC2)C1",
        "std_free_energy": -8.957748413085938,
        "relative_population": 0.8210669136277873
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]