[
  {
    "molid": "mol3009",
    "smiles": "O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2",
        "std_free_energy": -7.852309226989746,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3[nH+]1)CC2",
        "std_free_energy": -0.1108408123254776,
        "relative_population": 0.143495729442049
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1N(Cc2c[nH]c3ccccc23)CCCC12CC[NH+](c1cnc3ccccc3n1)CC2",
        "std_free_energy": -1.7430877685546875,
        "relative_population": 0.7340317112361814
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1c[nH+]c3ccccc3n1)CC2",
        "std_free_energy": 0.04757746309041977,
        "relative_population": 0.12247255932176968
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]