[
  {
    "molid": "mol29937",
    "smiles": "COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)[C@H]1[C@H]2C[C@H]3c4[n-]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O",
        "std_free_energy": 12.028597831726074,
        "relative_population": 0.06587685340621528
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1[O-]",
        "std_free_energy": 9.376776695251465,
        "relative_population": 0.9341231465937847
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COC(=O)[C@H]1[C@H]2C[C@H]3c4[n-]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1[O-]",
        "std_free_energy": 14.22092056274414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 15.93,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]