[
  {
    "molid": "mol20118",
    "smiles": "CC[C@@H](C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@H](C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": -7.575683116912842,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@H](C)[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.361688494682312,
        "relative_population": 0.31232660637238213
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@@H](C)Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.8722636103630066,
        "relative_population": 0.18744291390796125
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[C@@H](C)Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.9203823208808899,
        "relative_population": 0.1786369670483238
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC[C@@H](C)Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.3324495851993561,
        "relative_population": 0.3215935126713328
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]