[
  {
    "molid": "mol5261",
    "smiles": "NNC(=O)c1cccc(N)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNC(=O)c1cccc(N)c1",
        "std_free_energy": -6.970892429351807,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc(C(=O)N[NH3+])c1",
        "std_free_energy": 0.10061125457286835,
        "relative_population": 0.4577621584561504
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NNC(=O)c1cccc([NH3+])c1",
        "std_free_energy": -0.06874372810125351,
        "relative_population": 0.5422378415438496
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]NC(=O)c1cccc([NH3+])c1",
        "std_free_energy": 8.982837677001953,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[N-]C(=O)c1cccc(N)c1",
        "std_free_energy": 6.5809431076049805,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.57,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.1600001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.5699999332428,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]