[
  {
    "molid": "mol29718",
    "smiles": "CN1CC[C@H](C(=O)O)C2c3cccc4[nH]cc(c34)C[C@H]21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+]1CC[C@H](C(=O)[O-])[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
        "std_free_energy": -11.271194458007812,
        "relative_population": 0.9996336885290615
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CC[C@H](C(=O)O)[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
        "std_free_energy": -4.71513557434082,
        "relative_population": 0.9802880348399382
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1CC[C@H](C(=O)[O-])[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",
        "std_free_energy": -6.322919845581055,
        "relative_population": 0.9999999488069269
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]