[
  {
    "molid": "mol3010",
    "smiles": "O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ncccn1)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ncccn1)CC2",
        "std_free_energy": -7.727238655090332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nccc[nH+]1)CC2",
        "std_free_energy": 0.26619648933410645,
        "relative_population": 0.1191252933167285
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1N(Cc2c[nH]c3ccccc23)CCCC12CC[NH+](c1ncccn1)CC2",
        "std_free_energy": -1.7345430850982666,
        "relative_population": 0.8808747066832715
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]