[
  {
    "molid": "mol10714",
    "smiles": "CC(NCCNC(C)C(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H]([NH2+]CC[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -14.037452697753906,
        "relative_population": 0.992660538103233
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@H](NCC[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -12.742234230041504,
        "relative_population": 0.999411174625159
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@H](NCCN[C@@H](C)C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -4.377714157104492,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.69000005722046,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.58,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.48,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]