[
  {
    "molid": "mol5454",
    "smiles": "O=C(O)CNc1cccc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH2+]c1cccc([N+](=O)[O-])c1",
        "std_free_energy": -2.5944981575012207,
        "relative_population": 0.11818040704660464
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)CNc1cccc([N+](=O)[O-])c1",
        "std_free_energy": -4.604273319244385,
        "relative_population": 0.8818195929533953
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[NH2+]c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 5.84105110168457,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CNc1cccc([N+](=O)[O-])c1",
        "std_free_energy": -10.868146896362305,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.752,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]