[
  {
    "molid": "mol13457",
    "smiles": "COC(=O)Nc1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)Nc1ncnc2nc[nH]c12",
        "std_free_energy": -7.237099647521973,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)Nc1nc[nH+]c2nc[nH]c12",
        "std_free_energy": 3.4270999431610107,
        "relative_population": 0.4479340822740652
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)Nc1ncnc2[nH+]c[nH]c12",
        "std_free_energy": 3.8353891372680664,
        "relative_population": 0.2977805749760943
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC(=O)Nc1[nH+]cnc2nc[nH]c12",
        "std_free_energy": 3.993288993835449,
        "relative_population": 0.25428534274984044
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)Nc1ncnc2nc[n-]c12",
        "std_free_energy": -0.01356855034828186,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COC(=O)[N-]c1ncnc2nc[n-]c12",
        "std_free_energy": 9.086545944213867,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.6800003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 12.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]