[
  {
    "molid": "mol4942",
    "smiles": "CN(C)c1ncnc2[nH]ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ncnc2[nH]ncc12",
        "std_free_energy": -7.586570739746094,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ncnc2[nH][nH+]cc12",
        "std_free_energy": -0.7236514687538147,
        "relative_population": 0.1310683698032956
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1nc[nH+]c2[nH]ncc12",
        "std_free_energy": -1.5918620824813843,
        "relative_population": 0.31228920815686273
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]cnc2[nH]ncc12",
        "std_free_energy": -1.5484716892242432,
        "relative_population": 0.29902862793845536
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+](C)c1ncnc2[nH]ncc12",
        "std_free_energy": -1.399393916130066,
        "relative_population": 0.2576137941013863
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ncnc2[n-]ncc12",
        "std_free_energy": 2.6491336822509766,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.5300002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.53000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]