[
  {
    "molid": "mol20754",
    "smiles": "CC1C=CC=C(C#N)[C@@H]1c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1C=CC=C(C#N)[C@@H]1c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3",
        "std_free_energy": -4.671943664550781,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1C=CC=C(C#N)[C@@H]1c1cccc2c1-c1cccc3c1[C@@H](C2)[NH+](C)CC3",
        "std_free_energy": -6.696361541748047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]