[
  {
    "molid": "mol5265",
    "smiles": "NNC(=O)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNC(=O)c1ccc(N)cc1",
        "std_free_energy": -7.306849956512451,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NNC(=O)c1ccc([NH3+])cc1",
        "std_free_energy": 0.4819454550743103,
        "relative_population": 0.33206385465259797
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(C(=O)N[NH3+])cc1",
        "std_free_energy": -0.21691983938217163,
        "relative_population": 0.6679361453474021
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]NC(=O)c1ccc([NH3+])cc1",
        "std_free_energy": 10.112274169921875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.5599999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.05,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.04999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]