[
  {
    "molid": "mol15605",
    "smiles": "COc1cccc2c1CN(C1CC3CCC(C1)N3Cc1ccccc1)C2=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H](C1)N3Cc1ccccc1)C2=O",
        "std_free_energy": -3.4905996322631836,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H](C1)[NH+]3Cc1ccccc1)C2=O",
        "std_free_energy": -8.426401138305664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6800003,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.68000030517578,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]