[
  {
    "molid": "mol14367",
    "smiles": "O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2c1OCCO2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2c1OCCO2",
        "std_free_energy": -3.7131295204162598,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1)c1cccc2c1OCCO2",
        "std_free_energy": -8.921503067016602,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.68000030517578,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]