[
  {
    "molid": "mol31649",
    "smiles": "O/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]/N=C/c1cc[n+](CCC[CH-][n+]2ccc(/C=N/O)cc2)cc1",
        "std_free_energy": 4.021071434020996,
        "relative_population": 0.1895093652196204
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[O-]/N=C/c1cc[n+]([CH-]CCC[n+]2ccc(/C=N/O)cc2)cc1",
        "std_free_energy": 3.219235897064209,
        "relative_population": 0.42253571718585586
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[O-]/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/[O-])cc2)cc1",
        "std_free_energy": 3.3276779651641846,
        "relative_population": 0.37911208981302974
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[O-]/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/O)cc2)cc1",
        "std_free_energy": -2.5383341312408447,
        "relative_population": 0.9894493267673697
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]