[
  {
    "molid": "mol20121",
    "smiles": "C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": -7.591850280761719,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](Cc1ccccc1)Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.5398889780044556,
        "relative_population": 0.3026703226417005
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H](Cc1ccccc1)Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 1.0382598638534546,
        "relative_population": 0.18387814508048198
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H](Cc1ccccc1)[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.5051459670066833,
        "relative_population": 0.3133708081962452
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@H](Cc1ccccc1)Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.9538122415542603,
        "relative_population": 0.20008072408157232
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]