[
  {
    "molid": "mol4301",
    "smiles": "Cn1nnnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nnnc1N",
        "std_free_energy": -5.991572380065918,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nnnc1[NH3+]",
        "std_free_energy": 5.549986839294434,
        "relative_population": 0.5232669259358153
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nn[nH+]c1N",
        "std_free_energy": 6.213998794555664,
        "relative_population": 0.26936834446899977
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1n[nH+]nc1N",
        "std_free_energy": 7.135644435882568,
        "relative_population": 0.10717190262661629
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1[nH+]nnc1N",
        "std_free_energy": 7.202981948852539,
        "relative_population": 0.10019282696856865
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.8200001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.82000005245209,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]