[
  {
    "molid": "mol4900",
    "smiles": "CNc1nc2ncncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc2ncncc2[nH]1",
        "std_free_energy": -6.781749248504639,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nc2ncncc2[nH]1",
        "std_free_energy": -1.4258850812911987,
        "relative_population": 0.3072168585207181
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc2[nH+]cncc2[nH]1",
        "std_free_energy": -0.9484148025512695,
        "relative_population": 0.19058220027879927
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc2nc[nH+]cc2[nH]1",
        "std_free_energy": -1.1408981084823608,
        "relative_population": 0.23103446648535694
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1[nH]c2cncnc2[nH+]1",
        "std_free_energy": -1.301064133644104,
        "relative_population": 0.2711664747151257
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1nc2ncncc2[n-]1",
        "std_free_energy": 0.34625330567359924,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.5600004,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.7800002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.78000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]