[
  {
    "molid": "mol3195",
    "smiles": "CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CC[C@H](C(=N)Nc1ccccc1)c1ccccc1",
        "std_free_energy": -1.1680454015731812,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1",
        "std_free_energy": -8.421489715576172,
        "relative_population": 0.6269463699540913
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CC[C@H](C(=N)Nc1ccccc1)c1ccccc1",
        "std_free_energy": -7.902350902557373,
        "relative_population": 0.37305363004590875
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1",
        "std_free_energy": -8.519549369812012,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.13,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.99,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.98999977111816,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.13000011444092,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]