[
  {
    "molid": "mol2847",
    "smiles": "COc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCC(CN(C)C)C4)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CC[C@@H](CN(C)C)C4)cc2)cc1",
        "std_free_energy": -3.0017545223236084,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CC[C@@H](C[NH+](C)C)C4)cc2)cc1",
        "std_free_energy": -9.32699203491211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]