[
  {
    "molid": "mol17099",
    "smiles": "O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO",
    "microspecies": [
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO",
        "std_free_energy": -4.364498615264893,
        "relative_population": 0.9758267611955453
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)[O-])ccn2)no1)NO",
        "std_free_energy": -10.393962860107422,
        "relative_population": 0.9997215076120645
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]