[
  {
    "molid": "mol2869",
    "smiles": "COc1cccc(-c2cccc(CCC3(C)CC(=O)N(C)C(N)=N3)c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(-c2cccc(CC[C@@]3(C)CC(=O)N(C)C(N)=N3)c2)c1",
        "std_free_energy": -4.181555271148682,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(-c2cccc(CC[C@@]3(C)CC(=O)N(C)C(N)=[NH+]3)c2)c1",
        "std_free_energy": -6.955244064331055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]