[
  {
    "molid": "mol14905",
    "smiles": "CC(C)/N=C/N(C)c1ccc(-c2c[nH]cn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)/N=C/N(C)c1ccc(-c2c[nH]cn2)cc1",
        "std_free_energy": -0.5471782684326172,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)/N=C/N(C)c1ccc(-c2c[nH]c[nH+]2)cc1",
        "std_free_energy": -7.660268306732178,
        "relative_population": 0.078210585580339
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)/[NH+]=C/N(C)c1ccc(-c2c[nH]cn2)cc1",
        "std_free_energy": -10.127180099487305,
        "relative_population": 0.921789414419661
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)/[NH+]=C/N(C)c1ccc(-c2c[nH]c[nH+]2)cc1",
        "std_free_energy": -7.287845611572266,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]