[
  {
    "molid": "mol5406",
    "smiles": "O=C(O)CCCc1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])CCCc1c[nH]c[nH+]1",
        "std_free_energy": -9.470922470092773,
        "relative_population": 0.9977887208992068
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)CCCc1c[nH]c[nH+]1",
        "std_free_energy": -4.2080488204956055,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CCCc1c[nH]cn1",
        "std_free_energy": -6.549440860748291,
        "relative_population": 0.9999999422842991
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.6199999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.2600002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.26000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]