[
  {
    "molid": "mol29710",
    "smiles": "O=S(=O)(O)CC(O)CN1CCN(CCO)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)([O-])C[C@H](O)CN1CC[NH+](CCO)CC1",
        "std_free_energy": -10.069600105285645,
        "relative_population": 0.5427075334471163
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)([O-])C[C@H](O)C[NH+]1CCN(CCO)CC1",
        "std_free_energy": -9.896324157714844,
        "relative_population": 0.45636576983927757
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([O-])C[C@H](O)CN1CCN(CCO)CC1",
        "std_free_energy": -7.754465103149414,
        "relative_population": 0.9999998192768506
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.78999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.90000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.733333333,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]