[
  {
    "molid": "mol19965",
    "smiles": "O=C(/C=C/c1ccc(CN2CCCC(c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1)NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(/C=C/c1ccc(C[NH+]2CCC[C@@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1)N[O-]",
        "std_free_energy": -3.378718376159668,
        "relative_population": 0.15243341838824837
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(/C=C/c1ccc(CN2CCC[C@@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1)NO",
        "std_free_energy": -5.094359874725342,
        "relative_population": 0.8475665816117517
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(/C=C/c1ccc(C[NH+]2CCC[C@@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1)NO",
        "std_free_energy": -8.761770248413086,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]