[
  {
    "molid": "mol6423",
    "smiles": "CN(C)c1cc(C(=O)O)nc(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CN(C)c1cc(C(=O)[O-])[nH+]c(C(=O)O)c1",
        "std_free_energy": -6.281808853149414,
        "relative_population": 0.9769076708099472
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1cc(C(=O)O)[nH+]c(C(=O)O)c1",
        "std_free_energy": 4.506773471832275,
        "relative_population": 0.7849406899741985
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1cc(C(=O)O)nc(C(=O)O)c1",
        "std_free_energy": 5.801539897918701,
        "relative_population": 0.21504380136746834
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1",
        "std_free_energy": -14.118412971496582,
        "relative_population": 0.9413938515779862
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[NH+](C)c1cc(C(=O)[O-])nc(C(=O)[O-])c1",
        "std_free_energy": -11.279520034790039,
        "relative_population": 0.05506248664159301
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN(C)c1cc(C(=O)[O-])nc(C(=O)[O-])c1",
        "std_free_energy": -8.602731704711914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.77,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]