[
  {
    "molid": "mol15616",
    "smiles": "COc1ccc(C(O)CNC(C)CC2=C(C)C(C)(C)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc([C@H](O)CN[C@H](C)CC2=C(C)C(C)(C)CC2)cc1",
        "std_free_energy": -3.358116626739502,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc([C@H](O)C[NH2+][C@H](C)CC2=C(C)C(C)(C)CC2)cc1",
        "std_free_energy": -8.647650718688965,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]