[
  {
    "molid": "mol3977",
    "smiles": "NC=Nc1nccnc1C=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC=Nc1nccnc1C=O",
        "std_free_energy": -6.716363906860352,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC=Nc1[nH+]ccnc1C=O",
        "std_free_energy": -1.8661704063415527,
        "relative_population": 0.19136516309202986
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC=[NH+]c1nccnc1C=O",
        "std_free_energy": -2.54886531829834,
        "relative_population": 0.378750759990142
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC=Nc1ncc[nH+]c1C=O",
        "std_free_energy": -2.6755025386810303,
        "relative_population": 0.4298840769178281
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]