[
  {
    "molid": "mol2796",
    "smiles": "CC(C)N(CCc1c(-c2ccccc2)nn2ccccc12)Cc1ccc(CCC(=O)N=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)N(CCc1c(-c2ccccc2)nn2ccccc12)Cc1ccc(CCC(=O)N=O)cc1",
        "std_free_energy": -3.081577777862549,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH+](CCc1c(-c2ccccc2)nn2ccccc12)Cc1ccc(CCC(=O)N=O)cc1",
        "std_free_energy": -8.335484504699707,
        "relative_population": 0.9775567291338134
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]