[
  {
    "molid": "mol4215",
    "smiles": "CNc1ccncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccncn1",
        "std_free_energy": -5.952556610107422,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ccnc[nH+]1",
        "std_free_energy": -3.9862070083618164,
        "relative_population": 0.3666461973889308
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cc[nH+]cn1",
        "std_free_energy": -3.6734795570373535,
        "relative_population": 0.26818308276859104
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1ccncn1",
        "std_free_energy": -3.9821746349334717,
        "relative_population": 0.3651707198424781
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.1199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]