[
  {
    "molid": "mol2961",
    "smiles": "N#Cc1ncc2cc(COc3cccc(CCC(=O)O)c3)n(CCC3CCCCC3)c2n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N#Cc1ncc2cc(COc3cccc(CCC(=O)O)c3)n(CCC3CCCCC3)c2n1",
        "std_free_energy": -5.165866851806641,
        "relative_population": 0.9996523111861293
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#Cc1ncc2cc(COc3cccc(CCC(=O)[O-])c3)n(CCC3CCCCC3)c2n1",
        "std_free_energy": -9.507774353027344,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      }
    ]
  }
]