[
  {
    "molid": "mol30050",
    "smiles": "COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2",
        "std_free_energy": -5.597348213195801,
        "relative_population": 0.9256588943458369
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1c(C)c2c(c([O-])c1C/C=C(\\C)CCC(=O)OCC[NH+]1CCOCC1)C(=O)OC2",
        "std_free_energy": -3.0755064487457275,
        "relative_population": 0.07434110565416312
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1c(C)c2c(c([O-])c1C/C=C(\\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2",
        "std_free_energy": -0.7372996807098389,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]