[
  {
    "molid": "mol19356",
    "smiles": "O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2c[nH]c(=O)[nH]c2=O)no1)NO",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2c[nH]c(=O)[nH]c2=O)no1)NO",
        "std_free_energy": -5.920456886291504,
        "relative_population": 0.9999879308109525
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2c[n-]c(=O)[nH]c2=O)no1)NO",
        "std_free_energy": -3.065661907196045,
        "relative_population": 0.7074735945336988
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2c[nH]c(=O)[n-]c2=O)no1)NO",
        "std_free_energy": -1.7999573945999146,
        "relative_population": 0.19953622404563678
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2c[nH]c(=O)[nH]c2=O)no1)N[O-]",
        "std_free_energy": -1.036455512046814,
        "relative_population": 0.09299018142066444
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]