[
  {
    "molid": "mol29818",
    "smiles": "CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -3.9732987880706787,
        "relative_population": 0.9999996305664821
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -5.405824661254883,
        "relative_population": 0.8235663456005495
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCN(CC)C(=O)/C(C#N)=C/c1cc([O-])c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -3.8651251792907715,
        "relative_population": 0.17643360497115337
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCN(CC)C(=O)/C(C#N)=C/c1cc([O-])c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": 5.350261688232422,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.02,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]