[
  {
    "molid": "mol4828",
    "smiles": "Cc1ncnc2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncnc2nccnc12",
        "std_free_energy": -8.722097396850586,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc[nH+]c2nccnc12",
        "std_free_energy": 0.802349865436554,
        "relative_population": 0.3421153879365475
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]cnc2nccnc12",
        "std_free_energy": 0.8282502889633179,
        "relative_population": 0.3333682211407411
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncnc2[nH+]ccnc12",
        "std_free_energy": 1.3057622909545898,
        "relative_population": 0.2067965885796226
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ncnc2ncc[nH+]c12",
        "std_free_energy": 1.8691906929016113,
        "relative_population": 0.11771980234308876
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.9200001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.94000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]