[
  {
    "molid": "mol32065",
    "smiles": "CC/N=C/Nc1ccc(-c2c[nH]cn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC/N=C/Nc1ccc(-c2c[nH]cn2)cc1",
        "std_free_energy": -1.9152036905288696,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC/[NH+]=C/Nc1ccc(-c2c[nH]cn2)cc1",
        "std_free_energy": -9.235864639282227,
        "relative_population": 0.8485945810980526
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC/N=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1",
        "std_free_energy": -7.51224422454834,
        "relative_population": 0.15140541890194736
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC/[NH+]=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1",
        "std_free_energy": -6.02440071105957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.57,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]