[
  {
    "molid": "mol12852",
    "smiles": "Cn1c2c(sc1=NN)CCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c2c(sc1=NN)CCCC2",
        "std_free_energy": -3.3400683403015137,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c2c(sc1=N[NH3+])CCCC2",
        "std_free_energy": -5.258714199066162,
        "relative_population": 0.1781406318154215
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c2c(sc1=[NH+]N)CCCC2",
        "std_free_energy": -6.787710189819336,
        "relative_population": 0.8218593681845785
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.1999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]