[
  {
    "molid": "mol29719",
    "smiles": "CN1[C@@H]2Cc3c[nH]c4cccc(c34)C2CC[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)[O-]",
        "std_free_energy": -12.400179862976074,
        "relative_population": 0.9999244045866712
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)O",
        "std_free_energy": -2.8772408962249756,
        "relative_population": 0.9679065779814289
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)[O-]",
        "std_free_energy": -6.975144386291504,
        "relative_population": 0.9999999429894744
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "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"
      }
    ]
  }
]