[
  {
    "molid": "mol31655",
    "smiles": "O/N=C/c1cc[n+](CCCCCCCCCC[n+]2ccc(/C=N/O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]/N=C/c1cc[n+](CCCCCCCCC[CH-][n+]2ccc(/C=N/O)cc2)cc1",
        "std_free_energy": 3.3218801021575928,
        "relative_population": 0.19707581595265095
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[O-]/N=C/c1cc[n+]([CH-]CCCCCCCCC[n+]2ccc(/C=N/O)cc2)cc1",
        "std_free_energy": 2.684460401535034,
        "relative_population": 0.37278737163771203
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[O-]/N=C/c1cc[n+](CCCCCCCCCC[n+]2ccc(/C=N/[O-])cc2)cc1",
        "std_free_energy": 2.5500874519348145,
        "relative_population": 0.426401400565936
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[O-]/N=C/c1cc[n+](CCCCCCCCCC[n+]2ccc(/C=N/O)cc2)cc1",
        "std_free_energy": -2.662715196609497,
        "relative_population": 0.9776088628157635
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]