[
  {
    "molid": "mol11605",
    "smiles": "Cc1cccc(CN(CC(=O)O)CC(=O)O)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)O)n1",
        "std_free_energy": -7.720703601837158,
        "relative_population": 0.6526866253705417
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]1",
        "std_free_energy": -6.909953594207764,
        "relative_population": 0.29013522475719566
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1cccc(CN(CC(=O)[O-])CC(=O)O)[nH+]1",
        "std_free_energy": -5.174134254455566,
        "relative_population": 0.051137995195372564
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n1",
        "std_free_energy": -14.12362003326416,
        "relative_population": 0.9126222232176964
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1cccc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]1",
        "std_free_energy": -11.586712837219238,
        "relative_population": 0.07219817897980878
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cccc(CN(CC(=O)[O-])CC(=O)[O-])n1",
        "std_free_energy": -9.726149559020996,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]