[
  {
    "molid": "mol6023",
    "smiles": "O=C(O)c1ccc(C(=O)O)c(NCCO)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccc(C(=O)O)c(NCCO)c1",
        "std_free_energy": -3.474501609802246,
        "relative_population": 0.9704676751901644
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1ccc(C(=O)O)c([NH2+]CCO)c1",
        "std_free_energy": 8.263633728027344,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1ccc(C(=O)[O-])c(NCCO)c1",
        "std_free_energy": -9.199966430664062,
        "relative_population": 0.3911147721262688
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc(C(=O)O)c(NCCO)c1",
        "std_free_energy": -9.625056266784668,
        "relative_population": 0.5982991548939804
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc(C(=O)[O-])c(NCCO)c1",
        "std_free_energy": -11.125102996826172,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.73,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]