[
  {
    "molid": "mol3047",
    "smiles": "COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C",
        "std_free_energy": -3.5271413326263428,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1O)[NH+]2C",
        "std_free_energy": -8.670915603637695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.21000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]