[
  {
    "molid": "mol11879",
    "smiles": "CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC(=O)[O-])[C@H](C(=O)O)c1ccc(C)cc1",
        "std_free_energy": -6.419048309326172,
        "relative_population": 0.5592451839673739
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC[NH+](CC(=O)O)[C@H](C(=O)[O-])c1ccc(C)cc1",
        "std_free_energy": -6.172000885009766,
        "relative_population": 0.4368284540762995
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC(=O)O)[C@H](C(=O)O)c1ccc(C)cc1",
        "std_free_energy": 3.856842041015625,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[NH+](CC(=O)[O-])[C@H](C(=O)[O-])c1ccc(C)cc1",
        "std_free_energy": -14.115123748779297,
        "relative_population": 0.9914236256243278
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCN(CC(=O)[O-])[C@H](C(=O)[O-])c1ccc(C)cc1",
        "std_free_energy": -7.697375774383545,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.45,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]