[
  {
    "molid": "mol30816",
    "smiles": "CN(C)Cc1cc(N=Nc2ccccc2)ccc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)Cc1cc(N=Nc2ccccc2)ccc1O",
        "std_free_energy": -4.441391468048096,
        "relative_population": 0.33915181056028265
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C[NH+](C)Cc1cc(N=Nc2ccccc2)ccc1[O-]",
        "std_free_energy": -5.108342170715332,
        "relative_population": 0.6607651809613342
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)Cc1cc(N=Nc2ccccc2)ccc1[O-]",
        "std_free_energy": 2.812727928161621,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]