[
  {
    "molid": "mol7666",
    "smiles": "Cn1ncnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ncnc1N",
        "std_free_energy": -6.719516754150391,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nc[nH+]c1N",
        "std_free_energy": 0.6525668501853943,
        "relative_population": 0.3070576293465113
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1[nH+]cnc1N",
        "std_free_energy": 0.8010082840919495,
        "relative_population": 0.26469918064144876
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1ncnc1[NH3+]",
        "std_free_energy": 0.31991106271743774,
        "relative_population": 0.42824319001204003
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.29,
        "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": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]