[
  {
    "molid": "mol18136",
    "smiles": "CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1",
        "std_free_energy": -1.3346445560455322,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](Cc1ccccc1)[NH2+]CCC(c1ccccc1)c1ccccc1",
        "std_free_energy": -9.045492172241211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]