[
  {
    "molid": "mol38",
    "smiles": "CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21",
        "std_free_energy": -4.344411849975586,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21",
        "std_free_energy": -8.390030860900879,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AvLiLuMoVe"
      },
      {
        "pka_value": 4.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      }
    ]
  }
]