[
  {
    "molid": "mol18624",
    "smiles": "COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O",
        "std_free_energy": -4.964425563812256,
        "relative_population": 0.6323341540153979
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cccc[nH+]5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)[O-]",
        "std_free_energy": -4.422182083129883,
        "relative_population": 0.367665845984602
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)[O-]",
        "std_free_energy": -8.897054672241211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]