[
  {
    "molid": "mol29364",
    "smiles": "COc1cc(CC(N)C(=O)O)ccc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1O",
        "std_free_energy": -12.458015441894531,
        "relative_population": 0.9999876063483406
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C[C@@H]([NH3+])C(=O)O)ccc1O",
        "std_free_energy": -2.727842092514038,
        "relative_population": 0.9999803062696361
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1[O-]",
        "std_free_energy": -4.741276264190674,
        "relative_population": 0.2585706905122731
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COc1cc(C[C@@H](N)C(=O)[O-])ccc1O",
        "std_free_energy": -5.794271469116211,
        "relative_population": 0.7411213119681564
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1cc(C[C@@H](N)C(=O)[O-])ccc1[O-]",
        "std_free_energy": 3.2250638008117676,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.25,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]