[
  {
    "molid": "mol4704",
    "smiles": "CC(=O)CC1Nc2ncncc2N=C1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(=O)C[C@@H]1Nc2ncncc2N=C1O",
        "std_free_energy": -6.69954776763916,
        "relative_population": 0.9998394910348678
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)C[C@@H]1Nc2ncncc2[NH+]=C1O",
        "std_free_energy": 3.8026726245880127,
        "relative_population": 0.16779203566008674
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)C[C@@H]1Nc2nc[nH+]cc2N=C1O",
        "std_free_energy": 3.1636180877685547,
        "relative_population": 0.3179136695234781
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)C[C@@H]1Nc2[nH+]cncc2N=C1O",
        "std_free_energy": 2.7588613033294678,
        "relative_population": 0.47653284522001865
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)C[C@@H]1Nc2ncncc2N=C1[O-]",
        "std_free_energy": -2.1124651432037354,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]