[
  {
    "molid": "mol29465",
    "smiles": "O=C(O)C1CCCN1C(=O)c1cc(Cl)ccn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)[C@H]1CCCN1C(=O)c1cc(Cl)ccn1",
        "std_free_energy": -4.069769382476807,
        "relative_population": 0.982487603732047
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@H]1CCCN1C(=O)c1cc(Cl)cc[nH+]1",
        "std_free_energy": 7.619691371917725,
        "relative_population": 0.6649922894230711
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)[C@H]1CCCN1C(=[OH+])c1cc(Cl)ccn1",
        "std_free_energy": 8.754762649536133,
        "relative_population": 0.21372799777177337
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(c1cc(Cl)ccn1)N1CCC[C@@H]1C(O)=[OH+]",
        "std_free_energy": 9.321367263793945,
        "relative_population": 0.12127971280515547
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]