[
  {
    "molid": "mol8836",
    "smiles": "N#Cc1ccc(NN)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(NN)cc1",
        "std_free_energy": -6.178628921508789,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(N[NH3+])cc1",
        "std_free_energy": 0.3594163656234741,
        "relative_population": 0.7183913024635632
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc([NH2+]N)cc1",
        "std_free_energy": 1.295912265777588,
        "relative_population": 0.2816086975364368
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]