[
  {
    "molid": "mol4797",
    "smiles": "CN(C)c1ncc2nccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ncc2nccnc2n1",
        "std_free_energy": -7.477351188659668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ncc2nccnc2n1",
        "std_free_energy": -2.722421169281006,
        "relative_population": 0.3832633866668927
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ncc2nccnc2[nH+]1",
        "std_free_energy": -2.0536370277404785,
        "relative_population": 0.19635776067317523
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1nc2nccnc2c[nH+]1",
        "std_free_energy": -1.8967210054397583,
        "relative_population": 0.16784186940993517
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1ncc2ncc[nH+]c2n1",
        "std_free_energy": -1.9111233949661255,
        "relative_population": 0.17027668488502887
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1ncc2[nH+]ccnc2n1",
        "std_free_energy": -1.1835873126983643,
        "relative_population": 0.08226029836496798
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.02999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]