[
  {
    "molid": "mol14799",
    "smiles": "COc1ccc(C=O)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C=O)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1",
        "std_free_energy": -3.8891358375549316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C=O)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1",
        "std_free_energy": -8.75527572631836,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.73999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]