[
  {
    "molid": "mol11096",
    "smiles": "O=C(O)CCN(CCC(=O)O)CCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])CC[NH+](CCC(=O)O)CCC(=O)O",
        "std_free_energy": -3.401179790496826,
        "relative_population": 0.9715244568608369
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)CC[NH+](CCC(=O)O)CCC(=O)O",
        "std_free_energy": 3.8138339519500732,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-]",
        "std_free_energy": -14.411835670471191,
        "relative_population": 0.9990831264840115
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CCN(CCC(=O)[O-])CCC(=O)[O-]",
        "std_free_energy": -5.754469871520996,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CC[NH+](CCC(=O)[O-])CCC(=O)O",
        "std_free_energy": -9.971654891967773,
        "relative_population": 0.9855903848520097
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.67000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.23999977111816,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.24,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]