[
  {
    "molid": "mol20120",
    "smiles": "CCC(CC)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(CC)Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": -7.557060241699219,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(CC)Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.35535094141960144,
        "relative_population": 0.2823279526334951
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC(CC)[NH2+]c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.2933712601661682,
        "relative_population": 0.3003802070548912
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC(CC)Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.518736720085144,
        "relative_population": 0.2397708244875799
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCC(CC)Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.8193312883377075,
        "relative_population": 0.1775210158240339
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]