[
  {
    "molid": "mol4823",
    "smiles": "COc1ncc2nccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ncc2nccnc2n1",
        "std_free_energy": -7.760787010192871,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ncc2nccnc2[nH+]1",
        "std_free_energy": 1.7633564472198486,
        "relative_population": 0.23816103199073255
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ncc2ncc[nH+]c2n1",
        "std_free_energy": 1.4751036167144775,
        "relative_population": 0.3177293374898789
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ncc2[nH+]ccnc2n1",
        "std_free_energy": 1.9435203075408936,
        "relative_population": 0.19889622167174012
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1nc2nccnc2c[nH+]1",
        "std_free_energy": 1.7341746091842651,
        "relative_population": 0.2452134088476484
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.13000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]