[
  {
    "molid": "mol29606",
    "smiles": "CNNCc1ccc(C(=O)NC(C)C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNNCc1ccc(C(=O)NC(C)C)cc1",
        "std_free_energy": -4.963191032409668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN[NH2+]Cc1ccc(C(=O)NC(C)C)cc1",
        "std_free_energy": -4.880064010620117,
        "relative_population": 0.4432916308970067
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]NCc1ccc(C(=O)NC(C)C)cc1",
        "std_free_energy": -5.086923122406006,
        "relative_population": 0.5451641676027442
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]