[
  {
    "molid": "mol5446",
    "smiles": "CC(=O)c1cccc(NCC(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1cccc([NH2+]CC(=O)[O-])c1",
        "std_free_energy": -4.142095565795898,
        "relative_population": 0.6124460611029531
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)c1cccc(NCC(=O)O)c1",
        "std_free_energy": -3.6844897270202637,
        "relative_population": 0.387553938897047
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)c1cccc([NH2+]CC(=O)O)c1",
        "std_free_energy": 4.41130256652832,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)c1cccc(NCC(=O)[O-])c1",
        "std_free_energy": -9.724800109863281,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]