[
  {
    "molid": "mol29581",
    "smiles": "N=C(N)NCC1COc2ccccc2O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)NC[C@H]1COc2ccccc2O1",
        "std_free_energy": -0.022084496915340424,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N=C([NH-])NC[C@H]1COc2ccccc2O1",
        "std_free_energy": 12.277436256408691,
        "relative_population": 0.21761540648845068
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[N-]=C(N)NC[C@H]1COc2ccccc2O1",
        "std_free_energy": 11.706947326660156,
        "relative_population": 0.3849903403992919
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N=C(N)[N-]C[C@H]1COc2ccccc2O1",
        "std_free_energy": 11.675236701965332,
        "relative_population": 0.39739425311225746
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]