[
  {
    "molid": "mol8016",
    "smiles": "c1cnc2ncncc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cnc2ncncc2c1",
        "std_free_energy": -7.785682678222656,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cnc2[nH+]cncc2c1",
        "std_free_energy": 0.22001874446868896,
        "relative_population": 0.4681993693780258
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cnc2nc[nH+]cc2c1",
        "std_free_energy": 0.5961907505989075,
        "relative_population": 0.32141148984238077
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1c[nH+]c2ncncc2c1",
        "std_free_energy": 1.0199540853500366,
        "relative_population": 0.21038914077959342
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1cnc2[nH+]c[nH+]cc2c1",
        "std_free_energy": 12.844550132751465,
        "relative_population": 0.4054271637668668
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "c1c[nH+]c2[nH+]cncc2c1",
        "std_free_energy": 12.544665336608887,
        "relative_population": 0.5472063839236484
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]