[
  {
    "molid": "mol14860",
    "smiles": "N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1",
        "std_free_energy": -4.28630256652832,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#CC(C#N)=[NH+]Nc1ccc(OC(F)(F)F)cc1",
        "std_free_energy": 13.448162078857422,
        "relative_population": 0.5302507510676783
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#CC(C#N)=N[NH2+]c1ccc(OC(F)(F)F)cc1",
        "std_free_energy": 13.569313049316406,
        "relative_population": 0.4697492489323218
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CC(C#N)=N[N-]c1ccc(OC(F)(F)F)cc1",
        "std_free_energy": -5.303646087646484,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.77999997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]