[
  {
    "molid": "mol4825",
    "smiles": "COc1cnc2ncncc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cnc2ncncc2n1",
        "std_free_energy": -7.295259952545166,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cnc2nc[nH+]cc2n1",
        "std_free_energy": 2.5975778102874756,
        "relative_population": 0.3530670681606279
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1c[nH+]c2ncncc2n1",
        "std_free_energy": 3.478184938430786,
        "relative_population": 0.14635730193411559
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cnc2[nH+]cncc2n1",
        "std_free_energy": 2.614081621170044,
        "relative_population": 0.34728793606446806
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cnc2ncncc2[nH+]1",
        "std_free_energy": 3.4319193363189697,
        "relative_population": 0.15328769384078847
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]