[
  {
    "molid": "mol29445",
    "smiles": "O=C(O)C1CCCN1C(=O)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1CCCN1C(=O)c1cccc[nH+]1",
        "std_free_energy": -3.3465018272399902,
        "relative_population": 0.28625214415072453
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)[C@@H]1CCCN1C(=O)c1ccccn1",
        "std_free_energy": -4.260158538818359,
        "relative_population": 0.7137478558492755
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@@H]1CCCN1C(=[OH+])c1ccccn1",
        "std_free_energy": 7.710242748260498,
        "relative_population": 0.05340225041600862
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(c1ccccn1)N1CCC[C@H]1C(O)=[OH+]",
        "std_free_energy": 7.136593818664551,
        "relative_population": 0.09477463567551683
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(O)[C@@H]1CCCN1C(=O)c1cccc[nH+]1",
        "std_free_energy": 4.940716743469238,
        "relative_population": 0.8518231139084745
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]