[
  {
    "molid": "mol36601",
    "smiles": "COC(=O)Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]2CO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]2CO",
        "std_free_energy": -6.728918075561523,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)Cc1cn2c([nH+]1)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]2CO",
        "std_free_energy": -3.62288498878479,
        "relative_population": 0.8237037936304754
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC(=O)Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H]([OH2+])[C@H](O)[C@H]2CO",
        "std_free_energy": -0.8965126276016235,
        "relative_population": 0.053916611975666086
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.61999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]