[
  {
    "molid": "mol14906",
    "smiles": "CC(C)N(C)/C=N/c1ccc(-c2c[nH]cn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)N(C)/C=N/c1ccc(-c2c[nH]cn2)cc1",
        "std_free_energy": -3.043841600418091,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)N(C)/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1",
        "std_free_energy": -8.333552360534668,
        "relative_population": 0.8401736423138297
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)N(C)/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1",
        "std_free_energy": -6.674031734466553,
        "relative_population": 0.1598263576861703
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)N(C)/C=[NH+]/c1ccc(-c2c[nH]c[nH+]2)cc1",
        "std_free_energy": -5.996383190155029,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.52,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.51999998092651,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]