[
  {
    "molid": "mol9411",
    "smiles": "CONC1NC(=O)Nc2nn[nH]c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CON[C@@H]1NC(=O)Nc2nn[nH]c21",
        "std_free_energy": -6.608564376831055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CON[C@@H]1NC(=O)Nc2[nH+]n[nH]c21",
        "std_free_energy": 2.2972936630249023,
        "relative_population": 0.3726382328564907
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CO[NH2+][C@@H]1NC(=O)Nc2nn[nH]c21",
        "std_free_energy": 2.7572672367095947,
        "relative_population": 0.23524663871261234
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CON[C@@H]1NC(=O)Nc2n[nH+][nH]c21",
        "std_free_energy": 2.2463462352752686,
        "relative_population": 0.3921151284308968
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CON[C@@H]1NC(=O)Nc2[nH+][nH+][nH]c21",
        "std_free_energy": 13.176870346069336,
        "relative_population": 0.956048587146134
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CON[C@@H]1NC(=O)Nc2nn[n-]c21",
        "std_free_energy": -4.660738468170166,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.45,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]