[
  {
    "molid": "mol20074",
    "smiles": "COc1cc(C(=O)N[C@@H]2CCC[C@@H]3CCN(C)C[C@@H]32)cc(OC)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C(=O)N[C@@H]2CCC[C@@H]3CCN(C)C[C@@H]32)cc(OC)c1OC",
        "std_free_energy": -2.842759132385254,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C(=O)N[C@@H]2CCC[C@@H]3CC[NH+](C)C[C@@H]32)cc(OC)c1OC",
        "std_free_energy": -8.701332092285156,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]