[
  {
    "molid": "mol31642",
    "smiles": "O/N=C/c1cc[n+](CC[n+]2ccc(/C=N/O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]/N=C/c1cc[n+]([CH-]C[n+]2ccc(/C=N/O)cc2)cc1",
        "std_free_energy": 1.1893134117126465,
        "relative_population": 0.6307906940484679
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]/N=C/c1cc[n+](CC[n+]2ccc(/C=N/[O-])cc2)cc1",
        "std_free_energy": 3.4113707542419434,
        "relative_population": 0.06836881228031193
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[O-]/N=C/c1cc[n+](C[CH-][n+]2ccc(/C=N/O)cc2)cc1",
        "std_free_energy": 2.5297622680664062,
        "relative_population": 0.16509569013430359
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O/N=C/c1cc[n+]([CH-][CH-][n+]2ccc(/C=N/O)cc2)cc1",
        "std_free_energy": 2.725510835647583,
        "relative_population": 0.13574480353691668
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[O-]/N=C/c1cc[n+](CC[n+]2ccc(/C=N/O)cc2)cc1",
        "std_free_energy": -1.9152886867523193,
        "relative_population": 0.9478448799847066
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O/N=C/c1cc[n+]([CH-]C[n+]2ccc(/C=N/O)cc2)cc1",
        "std_free_energy": 0.9846798181533813,
        "relative_population": 0.052155120015293356
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]