[
  {
    "molid": "mol12269",
    "smiles": "O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -14.842299461364746,
        "relative_population": 0.9999635112160035
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]",
        "std_free_energy": -5.596423625946045,
        "relative_population": 0.08753916276997659
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O",
        "std_free_energy": -5.602553367614746,
        "relative_population": 0.08807740317566481
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]",
        "std_free_energy": -7.804685592651367,
        "relative_population": 0.7965964660542612
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -16.5522518157959,
        "relative_population": 0.9912828064690871
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.96,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.55,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.95,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.62,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]