[
  {
    "molid": "mol4798",
    "smiles": "CN(C)c1ncnc2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ncnc2nccnc12",
        "std_free_energy": -7.8932390213012695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ncnc2[nH+]ccnc12",
        "std_free_energy": -0.36592692136764526,
        "relative_population": 0.1674289102133781
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ncnc2ncc[nH+]c12",
        "std_free_energy": 0.30671265721321106,
        "relative_population": 0.08544896233532881
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]cnc2nccnc12",
        "std_free_energy": -0.4672991931438446,
        "relative_population": 0.18529165854195873
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1nc[nH+]c2nccnc12",
        "std_free_energy": -0.5874885320663452,
        "relative_population": 0.2089553212601503
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C[NH+](C)c1ncnc2nccnc12",
        "std_free_energy": -1.1114823818206787,
        "relative_population": 0.352875147649184
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.32999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]