[
  {
    "molid": "mol35779",
    "smiles": "O=C1OCCOCCOC(=O)c2cc(n[nH]2)C(=O)OCCOCCOC(=O)c2cc1n[nH]2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1OCCOCCOC(=O)c2cc(n[nH]2)C(=O)OCCOCCOC(=O)c2cc1n[nH]2",
        "std_free_energy": -5.122103214263916,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1OCCOCCOC(=O)c2cc(n[nH]2)C(=O)OCCOCCOC(=O)c2cc1n[n-]2",
        "std_free_energy": -2.0364413261413574,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1OCCOCCOC(=O)c2cc(n[n-]2)C(=O)OCCOCCOC(=O)c2cc1n[n-]2",
        "std_free_energy": 6.23494815826416,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.10000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.8999996185303,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]