[
  {
    "molid": "mol2756",
    "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]1C2",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]1C2",
        "std_free_energy": -8.3504056930542,
        "relative_population": 0.9910077764756804
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@H]1C2",
        "std_free_energy": -1.8195219039916992,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Caine"
      }
    ]
  }
]