[
  {
    "molid": "mol4899",
    "smiles": "Cn1cnc2cncnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc2cncnc21",
        "std_free_energy": -8.026412963867188,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc2c[nH+]cnc21",
        "std_free_energy": 2.207782030105591,
        "relative_population": 0.44812301669142124
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc2cnc[nH+]c21",
        "std_free_energy": 2.4656434059143066,
        "relative_population": 0.3462657035694096
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c[nH+]c2cncnc21",
        "std_free_energy": 2.9868624210357666,
        "relative_population": 0.20561127973916918
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.4200001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.48000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.35999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]