[
  {
    "molid": "mol2872",
    "smiles": "COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC=C(C)C)c3c2=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC=C(C)C)c3c2=O)c1",
        "std_free_energy": -4.808749198913574,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CC[NH2+]CC4)n(CC=C(C)C)c3c2=O)c1",
        "std_free_energy": -7.454347610473633,
        "relative_population": 0.9203584163061495
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]