[
  {
    "molid": "mol2224",
    "smiles": "Cc1cccnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccnc1N",
        "std_free_energy": -4.670193672180176,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc[nH+]c1N",
        "std_free_energy": -6.03049898147583,
        "relative_population": 0.7337297416614972
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccnc1[NH3+]",
        "std_free_energy": -5.016870021820068,
        "relative_population": 0.2662702583385028
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.2399998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.23999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]